Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5424. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 07-Dec-2015 ****************************************** %chk=H:\Computational\Tutorial\Chair Boat\boat_ts_opt.chk Default route: MaxDisk=10GB ------------------------------------------------------------------ # opt=qst2 freq hf/3-21g geom=connectivity integral=grid=ultrafine ------------------------------------------------------------------ 1/5=1,18=20,27=202,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,18=20,27=202/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,18=20,27=202/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -6.43166 1.6389 0.67393 C -5.34562 2.31203 0.35831 C -4.01929 1.6881 0. C -2.93155 2.0276 1.05479 C -1.60522 1.40367 0.69648 C -0.51918 2.0768 0.38087 H -7.34838 2.1324 0.93515 H -5.36568 3.38876 0.36204 H -1.58516 0.32694 0.69275 H -0.50054 3.15126 0.37357 H 0.39754 1.5833 0.11965 H -6.4503 0.56444 0.68122 H -3.68547 2.05544 -0.96543 H -4.12493 0.61111 -0.07516 H -2.82591 3.10459 1.12996 H -3.26537 1.66026 2.02023 ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -4.10257 0.84123 1.05479 C -2.77624 0.2173 0.69648 C -1.6902 0.89043 0.38087 C -7.60268 0.45253 0.67393 C -6.51664 1.12565 0.35831 C -5.19031 0.50173 0. H -4.43639 0.47389 2.02023 H -2.75618 -0.85943 0.69275 H -6.5367 2.20238 0.36204 H -5.29595 -0.57526 -0.07516 H -4.85649 0.86906 -0.96543 H -3.99693 1.91822 1.12996 H -0.77348 0.39693 0.11965 H -1.67156 1.96489 0.37357 H -7.62132 -0.62193 0.68122 H -8.5194 0.94603 0.93515 Iteration 1 RMS(Cart)= 0.14012676 RMS(Int)= 1.13028522 Iteration 2 RMS(Cart)= 0.13004350 RMS(Int)= 1.08493007 Iteration 3 RMS(Cart)= 0.10702106 RMS(Int)= 1.04978522 Iteration 4 RMS(Cart)= 0.08619843 RMS(Int)= 1.02420220 Iteration 5 RMS(Cart)= 0.07021182 RMS(Int)= 1.00493472 Iteration 6 RMS(Cart)= 0.06265388 RMS(Int)= 0.98991139 Iteration 7 RMS(Cart)= 0.05733069 RMS(Int)= 0.97789989 Iteration 8 RMS(Cart)= 0.05404028 RMS(Int)= 0.96871481 Iteration 9 RMS(Cart)= 0.05204404 RMS(Int)= 0.96097893 Iteration 10 RMS(Cart)= 0.05199255 RMS(Int)= 0.94686368 Iteration 11 RMS(Cart)= 0.04559196 RMS(Int)= 0.93784707 Iteration 12 RMS(Cart)= 0.04377734 RMS(Int)= 0.93220022 Iteration 13 RMS(Cart)= 0.04216215 RMS(Int)= 0.92878009 Iteration 14 RMS(Cart)= 0.04024710 RMS(Int)= 0.92721814 Iteration 15 RMS(Cart)= 0.03810827 RMS(Int)= 0.92714860 Iteration 16 RMS(Cart)= 0.02434263 RMS(Int)= 0.92745934 Iteration 17 RMS(Cart)= 0.02526406 RMS(Int)= 0.92786821 Iteration 18 RMS(Cart)= 0.00430993 RMS(Int)= 0.92817928 Iteration 19 RMS(Cart)= 0.00249423 RMS(Int)= 0.92839183 Iteration 20 RMS(Cart)= 0.00209400 RMS(Int)= 0.92856251 Iteration 21 RMS(Cart)= 0.00170324 RMS(Int)= 0.92870832 Iteration 22 RMS(Cart)= 0.00136575 RMS(Int)= 0.92883494 Iteration 23 RMS(Cart)= 0.00108717 RMS(Int)= 0.92894461 Iteration 24 RMS(Cart)= 0.00086191 RMS(Int)= 0.92903883 Iteration 25 RMS(Cart)= 0.00068179 RMS(Int)= 0.92911907 Iteration 26 RMS(Cart)= 0.00053866 RMS(Int)= 0.92918685 Iteration 27 RMS(Cart)= 0.00042534 RMS(Int)= 0.92924372 Iteration 28 RMS(Cart)= 0.00033579 RMS(Int)= 0.92929117 Iteration 29 RMS(Cart)= 0.00026510 RMS(Int)= 0.92933056 Iteration 30 RMS(Cart)= 0.00020932 RMS(Int)= 0.92936314 Iteration 31 RMS(Cart)= 0.00016531 RMS(Int)= 0.92939000 Iteration 32 RMS(Cart)= 0.00013059 RMS(Int)= 0.92941208 Iteration 33 RMS(Cart)= 0.00010320 RMS(Int)= 0.92943019 Iteration 34 RMS(Cart)= 0.00008157 RMS(Int)= 0.92944502 Iteration 35 RMS(Cart)= 0.00006450 RMS(Int)= 0.92945713 Iteration 36 RMS(Cart)= 0.00005102 RMS(Int)= 0.92946702 Iteration 37 RMS(Cart)= 0.00004037 RMS(Int)= 0.92947507 Iteration 38 RMS(Cart)= 0.00003196 RMS(Int)= 0.92948163 Iteration 39 RMS(Cart)= 0.00002530 RMS(Int)= 0.92948696 Iteration 40 RMS(Cart)= 0.00002004 RMS(Int)= 0.92949129 Iteration 41 RMS(Cart)= 0.00001588 RMS(Int)= 0.92949481 Iteration 42 RMS(Cart)= 0.00001259 RMS(Int)= 0.92949766 Iteration 43 RMS(Cart)= 0.00000998 RMS(Int)= 0.92949997 Iteration 44 RMS(Cart)= 0.00000791 RMS(Int)= 0.92950184 Iteration 45 RMS(Cart)= 0.00000628 RMS(Int)= 0.92950335 Iteration 46 RMS(Cart)= 0.00000498 RMS(Int)= 0.92950458 Iteration 47 RMS(Cart)= 0.00000396 RMS(Int)= 0.92950557 Iteration 48 RMS(Cart)= 0.00000314 RMS(Int)= 0.92950637 Iteration 49 RMS(Cart)= 0.00000249 RMS(Int)= 0.92950702 Iteration 50 RMS(Cart)= 0.00000198 RMS(Int)= 0.92950754 Iteration 51 RMS(Cart)= 0.00000158 RMS(Int)= 0.92950796 Iteration 52 RMS(Cart)= 0.00000125 RMS(Int)= 0.92950830 Iteration 53 RMS(Cart)= 0.00000100 RMS(Int)= 0.92950857 Iteration 1 RMS(Cart)= 0.00000079 RMS(Int)= 0.92950880 Iteration 1 RMS(Cart)= 0.00000063 RMS(Int)= 0.92950897 Iteration 1 RMS(Cart)= 0.00000050 RMS(Int)= 0.92950912 Iteration 1 RMS(Cart)= 0.00000040 RMS(Int)= 0.92950923 Iteration 1 RMS(Cart)= 0.00000032 RMS(Int)= 0.92950933 Iteration 1 RMS(Cart)= 0.00000025 RMS(Int)= 0.92950940 Iteration 1 RMS(Cart)= 0.00000020 RMS(Int)= 0.92950946 Iteration 1 RMS(Cart)= 0.00000016 RMS(Int)= 0.92950951 Iteration 1 RMS(Cart)= 0.00000013 RMS(Int)= 0.92950955 Var Old X New X DQ Goal DQ Act. Rel. Err. Overall 1 2.4871 2.6374 0.1822 0.1502 0.8248 2 11.2173 7.1119 -4.1415 -4.1054 0.9913 3 2.0284 2.0399 0.0115 0.0115 1.0000 4 2.0308 2.0404 0.0096 0.0096 5 2.8514 2.6398 -0.1822 -0.2117 1.1621 6 2.0351 2.0351 0.0000 0.0000 7 2.9343 7.0850 4.1415 4.1507 1.0022 8 2.0514 2.0399 -0.0115 -0.0115 1.0000 9 2.0499 2.0404 -0.0096 -0.0096 10 2.8514 2.6369 -0.1822 -0.2145 1.1775 11 2.0499 2.0404 -0.0096 -0.0096 12 2.0514 2.0399 -0.0115 -0.0115 1.0000 13 2.4871 2.6411 0.1822 0.1540 0.8452 14 2.0351 2.0351 0.0000 0.0000 15 2.0308 2.0404 0.0096 0.0096 16 2.0284 2.0399 0.0115 0.0115 1.0000 17 0.5126 0.8734 0.7154 0.3608 0.5044 18 2.1270 1.8932 -0.1038 -0.2338 2.2520 19 2.1262 2.1789 -0.1035 0.0527 -0.5092 20 2.5477 2.3478 -0.3284 -0.1999 0.6089 21 1.6623 1.7676 0.1237 0.1053 0.8515 22 2.0300 2.1062 -0.0750 0.0762 -1.0160 23 2.1783 2.0509 0.0000 -0.1274 24 2.0888 2.1180 -0.0364 0.0292 -0.8022 25 2.0160 2.1141 0.0364 0.0982 2.6954 26 1.9434 0.9914 -0.7154 -0.9520 1.3307 27 1.9194 1.8500 0.1038 -0.0693 -0.6680 28 1.9192 2.3257 0.1035 0.4065 3.9272 29 1.8910 2.4456 0.3284 0.5546 1.6890 30 1.9096 1.7798 -0.1237 -0.1298 1.0498 31 1.8800 1.9727 0.0750 0.0927 1.2358 32 1.9434 0.9702 -0.7154 -0.9732 1.3603 33 1.9096 1.6933 -0.1237 -0.2163 1.7490 34 1.8910 2.2339 0.3284 0.3429 1.0442 35 1.9192 2.1984 0.1035 0.2792 2.6974 36 1.9194 2.0616 0.1038 0.1422 1.3703 37 1.8800 2.0102 0.0750 0.1302 1.7362 38 2.1783 2.2149 0.0000 0.0366 39 2.0160 2.0236 0.0364 0.0077 0.2108 40 2.0888 2.0164 -0.0364 -0.0724 1.9875 41 0.5126 1.0823 0.7154 0.5697 0.7963 42 1.6623 1.6856 0.1237 0.0233 0.1883 43 2.5477 2.2098 -0.3284 -0.3379 1.0292 44 2.1262 2.2991 -0.1035 0.1729 -1.6705 45 2.1270 2.0306 -0.1038 -0.0963 0.9281 46 2.0300 1.9380 -0.0750 -0.0920 1.2267 47 0.4684 1.1936 0.7665 0.7252 0.9462 48 -2.6543 -1.9286 0.7661 0.7257 0.9473 49 3.1260 -2.7649 -2.6558 -5.8909 2.2181 50 0.0033 0.3961 0.4854 0.3928 0.8091 51 -0.0191 -0.1012 -0.0496 -0.0822 1.6579 52 3.1414 3.0598 -0.0499 -0.0817 1.6357 53 3.1416 2.9901 -3.1416 -0.1515 0.0482 54 0.4111 0.6474 0.3027 0.2363 0.7807 55 -2.3575 -1.4889 0.6644 0.8687 1.3074 56 2.3575 1.6659 -0.6644 -0.6916 1.0409 57 -0.3729 -0.6768 -0.3618 -0.3039 0.8400 58 -3.1416 -2.8131 3.1416 0.3285 0.1046 59 -0.4111 -1.0875 -0.3027 -0.6764 2.2346 60 3.1416 2.8530 -3.1416 -0.2886 0.0919 61 0.3729 0.7167 0.3618 0.3438 0.9502 62 -2.0013 -1.2633 0.7665 0.7381 0.9630 63 2.1856 2.5759 -2.6558 0.3903 -0.1469 64 0.1182 0.0288 -0.0496 -0.0894 1.8042 65 1.1221 1.8590 0.7661 0.7369 0.9619 66 -0.9742 -0.5851 0.4854 0.3891 0.8015 67 -3.0416 -3.1322 -0.0499 -0.0906 1.8152 68 -3.1416 -2.9746 3.1416 0.1670 0.0532 69 -1.0165 -0.7186 0.3027 0.2978 0.9840 70 1.0287 1.5467 0.6644 0.5180 0.7797 71 -1.0287 -1.6766 -0.6644 -0.6479 0.9752 72 1.0965 0.5793 -0.3618 -0.5171 1.4294 73 3.1416 2.8447 -3.1416 -0.2969 0.0945 74 1.0165 0.9648 -0.3027 -0.0517 0.1708 75 3.1416 -3.0625 0.0000 -6.2041 76 -1.0965 -0.7971 0.3618 0.2993 0.8274 77 2.0013 1.0459 -0.7665 -0.9554 1.2465 78 -1.1221 -1.8297 -0.7661 -0.7076 0.9236 79 -0.1182 -0.2056 0.0496 -0.0874 -1.7627 80 3.0416 -3.0812 0.0499 -6.1227 -122.6486 81 -2.1856 3.1172 2.6558 5.3028 1.9967 82 0.9742 0.2416 -0.4854 -0.7325 1.5090 83 -0.4684 -1.0816 -0.7665 -0.6132 0.8000 84 0.0191 0.1842 0.0496 0.1652 3.3326 85 -3.1260 3.1182 2.6558 6.2443 2.3512 86 2.6543 1.7949 -0.7661 -0.8594 1.1217 87 -3.1414 3.0608 0.0499 6.2022 124.2405 88 -0.0033 -0.2884 -0.4854 -0.2851 0.5873 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3956 1.3161 1.5089 estimate D2E/DX2 ! ! R2 R(1,6) 3.7634 5.9359 1.5528 estimate D2E/DX2 ! ! R3 R(1,7) 1.0795 1.0734 1.0856 estimate D2E/DX2 ! ! R4 R(1,12) 1.0797 1.0746 1.0848 estimate D2E/DX2 ! ! R5 R(2,3) 1.3969 1.5089 1.3161 estimate D2E/DX2 ! ! R6 R(2,8) 1.0769 1.0769 1.0769 estimate D2E/DX2 ! ! R7 R(3,4) 3.7492 1.5528 5.9359 estimate D2E/DX2 ! ! R8 R(3,13) 1.0795 1.0856 1.0734 estimate D2E/DX2 ! ! R9 R(3,14) 1.0797 1.0848 1.0746 estimate D2E/DX2 ! ! R10 R(4,5) 1.3954 1.5089 1.3161 estimate D2E/DX2 ! ! R11 R(4,15) 1.0797 1.0848 1.0746 estimate D2E/DX2 ! ! R12 R(4,16) 1.0795 1.0856 1.0734 estimate D2E/DX2 ! ! R13 R(5,6) 1.3976 1.3161 1.5089 estimate D2E/DX2 ! ! R14 R(5,9) 1.0769 1.0769 1.0769 estimate D2E/DX2 ! ! R15 R(6,10) 1.0797 1.0746 1.0848 estimate D2E/DX2 ! ! R16 R(6,11) 1.0795 1.0734 1.0856 estimate D2E/DX2 ! ! A1 A(2,1,6) 50.0418 29.3678 111.3488 estimate D2E/DX2 ! ! A2 A(2,1,7) 108.4738 121.8675 109.9726 estimate D2E/DX2 ! ! A3 A(2,1,12) 124.8428 121.8227 109.9612 estimate D2E/DX2 ! ! A4 A(6,1,7) 134.5166 145.9727 108.3445 estimate D2E/DX2 ! ! A5 A(6,1,12) 101.275 95.2423 109.4122 estimate D2E/DX2 ! ! A6 A(7,1,12) 120.6755 116.3095 107.715 estimate D2E/DX2 ! ! A7 A(1,2,3) 117.5063 124.8058 124.8058 estimate D2E/DX2 ! ! A8 A(1,2,8) 121.3536 119.6797 115.5065 estimate D2E/DX2 ! ! A9 A(3,2,8) 121.1305 115.5065 119.6797 estimate D2E/DX2 ! ! A10 A(2,3,4) 56.8023 111.3488 29.3678 estimate D2E/DX2 ! ! A11 A(2,3,13) 105.9995 109.9726 121.8675 estimate D2E/DX2 ! ! A12 A(2,3,14) 133.2526 109.9612 121.8227 estimate D2E/DX2 ! ! A13 A(4,3,13) 140.1219 108.3445 145.9727 estimate D2E/DX2 ! ! A14 A(4,3,14) 101.9742 109.4122 95.2423 estimate D2E/DX2 ! ! A15 A(13,3,14) 113.0254 107.715 116.3095 estimate D2E/DX2 ! ! A16 A(3,4,5) 55.5892 111.3488 29.3678 estimate D2E/DX2 ! ! A17 A(3,4,15) 97.0207 109.4122 95.2423 estimate D2E/DX2 ! ! A18 A(3,4,16) 127.9908 108.3445 145.9727 estimate D2E/DX2 ! ! A19 A(5,4,15) 125.9591 109.9612 121.8227 estimate D2E/DX2 ! ! A20 A(5,4,16) 118.1226 109.9726 121.8675 estimate D2E/DX2 ! ! A21 A(15,4,16) 115.1759 107.715 116.3095 estimate D2E/DX2 ! ! A22 A(4,5,6) 126.9042 124.8058 124.8058 estimate D2E/DX2 ! ! A23 A(4,5,9) 115.9464 115.5065 119.6797 estimate D2E/DX2 ! ! A24 A(6,5,9) 115.5325 119.6797 115.5065 estimate D2E/DX2 ! ! A25 A(1,6,5) 62.0096 29.3678 111.3488 estimate D2E/DX2 ! ! A26 A(1,6,10) 96.5765 95.2423 109.4122 estimate D2E/DX2 ! ! A27 A(1,6,11) 126.6096 145.9727 108.3445 estimate D2E/DX2 ! ! A28 A(5,6,10) 131.7301 121.8227 109.9612 estimate D2E/DX2 ! ! A29 A(5,6,11) 116.3475 121.8675 109.9726 estimate D2E/DX2 ! ! A30 A(10,6,11) 111.0381 116.3095 107.715 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 68.3887 26.8372 114.6688 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -110.4996 -152.081 -64.2899 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -158.418 179.1081 -125.2257 estimate D2E/DX2 ! ! D4 D(7,1,2,8) 22.6936 0.1899 55.8156 estimate D2E/DX2 ! ! D5 D(12,1,2,3) -5.8005 -1.0921 -6.7722 estimate D2E/DX2 ! ! D6 D(12,1,2,8) 175.3112 179.9897 174.2692 estimate D2E/DX2 ! ! D7 D(2,1,6,5) 171.3223 180.0 -180.0 estimate D2E/DX2 ! ! D8 D(2,1,6,10) 37.0944 23.5562 58.2398 estimate D2E/DX2 ! ! D9 D(2,1,6,11) -85.3058 -135.0765 -58.9374 estimate D2E/DX2 ! ! D10 D(7,1,6,5) 95.4501 135.0766 58.9374 estimate D2E/DX2 ! ! D11 D(7,1,6,10) -38.7779 -21.3673 -62.8228 estimate D2E/DX2 ! ! D12 D(7,1,6,11) -161.1781 -180.0 180.0 estimate D2E/DX2 ! ! D13 D(12,1,6,5) -62.3084 -23.5562 -58.2398 estimate D2E/DX2 ! ! D14 D(12,1,6,10) 163.4636 180.0 -180.0 estimate D2E/DX2 ! ! D15 D(12,1,6,11) 41.0634 21.3673 62.8228 estimate D2E/DX2 ! ! D16 D(1,2,3,4) -72.38 -114.6688 -26.8372 estimate D2E/DX2 ! ! D17 D(1,2,3,13) 147.5857 125.2257 -179.1081 estimate D2E/DX2 ! ! D18 D(1,2,3,14) 1.6481 6.7722 1.0921 estimate D2E/DX2 ! ! D19 D(8,2,3,4) 106.511 64.2899 152.081 estimate D2E/DX2 ! ! D20 D(8,2,3,13) -33.5234 -55.8156 -0.1899 estimate D2E/DX2 ! ! D21 D(8,2,3,14) -179.461 -174.2692 -179.9897 estimate D2E/DX2 ! ! D22 D(2,3,4,5) -170.4312 -180.0 180.0 estimate D2E/DX2 ! ! D23 D(2,3,4,15) -41.1756 -58.2398 -23.5562 estimate D2E/DX2 ! ! D24 D(2,3,4,16) 88.6187 58.9374 135.0765 estimate D2E/DX2 ! ! D25 D(13,3,4,5) -96.0614 -58.9374 -135.0765 estimate D2E/DX2 ! ! D26 D(13,3,4,15) 33.1942 62.8228 21.3673 estimate D2E/DX2 ! ! D27 D(13,3,4,16) 162.9885 180.0 -180.0 estimate D2E/DX2 ! ! D28 D(14,3,4,5) 55.2775 58.2398 23.5562 estimate D2E/DX2 ! ! D29 D(14,3,4,15) -175.467 180.0 180.0 estimate D2E/DX2 ! ! D30 D(14,3,4,16) -45.6726 -62.8228 -21.3673 estimate D2E/DX2 ! ! D31 D(3,4,5,6) 59.9276 114.6688 26.8372 estimate D2E/DX2 ! ! D32 D(3,4,5,9) -104.8317 -64.2899 -152.081 estimate D2E/DX2 ! ! D33 D(15,4,5,6) -11.7783 -6.7722 -1.0921 estimate D2E/DX2 ! ! D34 D(15,4,5,9) -176.5376 174.2692 179.9897 estimate D2E/DX2 ! ! D35 D(16,4,5,6) 178.6048 -125.2257 179.1081 estimate D2E/DX2 ! ! D36 D(16,4,5,9) 13.8454 55.8156 0.1899 estimate D2E/DX2 ! ! D37 D(4,5,6,1) -61.9706 -26.8372 -114.6688 estimate D2E/DX2 ! ! D38 D(4,5,6,10) 10.5567 1.0921 6.7722 estimate D2E/DX2 ! ! D39 D(4,5,6,11) 178.6613 -179.1081 125.2257 estimate D2E/DX2 ! ! D40 D(9,5,6,1) 102.843 152.081 64.2899 estimate D2E/DX2 ! ! D41 D(9,5,6,10) 175.3703 -179.9897 -174.2692 estimate D2E/DX2 ! ! D42 D(9,5,6,11) -16.5251 -0.1899 -55.8156 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 -5.363843 1.660454 0.713908 2 6 0 -4.646716 2.358294 -0.259001 3 6 0 -3.896570 1.609327 -1.168754 4 6 0 -2.925726 2.043337 2.426471 5 6 0 -2.108720 1.466999 1.453072 6 6 0 -1.648091 2.070170 0.279490 7 1 0 -6.158264 2.295963 1.074851 8 1 0 -4.655411 3.434501 -0.297289 9 1 0 -2.013393 0.395021 1.492320 10 1 0 -1.675566 3.094522 -0.060684 11 1 0 -1.003142 1.471413 -0.345639 12 1 0 -5.453545 0.585540 0.761679 13 1 0 -3.912870 2.163287 -2.095101 14 1 0 -3.752689 0.549045 -1.313214 15 1 0 -3.175930 3.090698 2.505222 16 1 0 -3.216244 1.437046 3.271021 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395638 0.000000 3 C 2.387451 1.396896 0.000000 4 C 3.003978 3.205115 3.749205 0.000000 5 C 3.343593 3.188577 3.176576 1.395411 0.000000 6 C 3.763430 3.060187 2.713936 2.498520 1.397602 7 H 1.079470 2.016884 3.258909 3.512833 4.150788 8 H 2.161398 1.076924 2.160220 3.513689 3.663395 9 H 3.665073 3.722359 3.478823 2.102839 1.076924 10 H 4.032361 3.067425 2.892487 2.975539 2.264489 11 H 4.491558 3.750960 3.011389 3.421698 2.111323 12 H 1.079708 2.198958 2.683073 3.359549 3.527442 13 H 3.201358 1.986912 1.079470 4.629627 4.040953 14 H 2.817849 2.276846 1.079708 4.111206 3.346283 15 H 3.168812 3.215674 4.026398 1.079708 2.209606 16 H 3.346777 3.918674 4.494900 1.079470 2.128955 6 7 8 9 10 6 C 0.000000 7 H 4.585329 0.000000 8 H 3.352320 2.331867 0.000000 9 H 2.100126 4.579062 4.406972 0.000000 10 H 1.079708 4.692730 3.008496 3.132612 0.000000 11 H 1.079470 5.410449 4.146700 2.357398 1.779841 12 H 4.113164 1.876234 3.142453 3.522041 4.609164 13 H 3.282769 3.886899 2.323678 4.427682 3.164108 14 H 3.046287 3.813314 3.189494 3.304527 3.516067 15 H 2.886114 3.401747 3.187653 3.105501 2.972370 16 H 3.436454 3.770462 4.335189 2.386722 4.027552 11 12 13 14 15 11 H 0.000000 12 H 4.670868 0.000000 13 H 3.464942 3.608899 0.000000 14 H 3.057282 2.683174 1.800772 0.000000 15 H 3.933256 3.808318 4.750383 4.623106 0.000000 16 H 4.240193 3.468051 5.459668 4.700163 1.822810 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.493557 1.203373 -0.249051 2 6 0 1.462146 0.002555 0.461479 3 6 0 1.335906 -1.178743 -0.273313 4 6 0 -1.476327 1.255302 0.199248 5 6 0 -1.618309 -0.014505 -0.361646 6 6 0 -1.326969 -1.238287 0.247261 7 1 0 1.962076 1.954303 0.368889 8 1 0 1.514680 -0.013681 1.536998 9 1 0 -1.742947 -0.046071 -1.430867 10 1 0 -1.090534 -1.494284 1.269187 11 1 0 -1.522689 -2.123536 -0.338643 12 1 0 1.517117 1.282714 -1.325582 13 1 0 1.881825 -1.930660 0.276094 14 1 0 1.274520 -1.389466 -1.330477 15 1 0 -1.290385 1.471223 1.240676 16 1 0 -1.723687 2.111287 -0.410143 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4065153 2.5761073 1.8473055 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.6309628760 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.25D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723405. 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) = -231.527402972 A.U. after 14 cycles NFock= 14 Conv=0.29D-08 -V/T= 2.0039 ********************************************************************** 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 -- -11.18104 -11.17769 -11.17524 -11.17470 -11.17017 Alpha occ. eigenvalues -- -11.16808 -1.06749 -1.04563 -0.91294 -0.89449 Alpha occ. eigenvalues -- -0.75200 -0.74990 -0.63765 -0.63406 -0.60668 Alpha occ. eigenvalues -- -0.59867 -0.52868 -0.51710 -0.49755 -0.48917 Alpha occ. eigenvalues -- -0.43910 -0.34375 -0.22474 Alpha virt. eigenvalues -- 0.05870 0.19851 0.25583 0.28359 0.28586 Alpha virt. eigenvalues -- 0.31356 0.31568 0.33207 0.34578 0.37446 Alpha virt. eigenvalues -- 0.38320 0.39597 0.42008 0.51608 0.52775 Alpha virt. eigenvalues -- 0.57361 0.59619 0.84698 0.88473 0.92051 Alpha virt. eigenvalues -- 0.93313 0.95648 1.00694 1.02936 1.03303 Alpha virt. eigenvalues -- 1.05057 1.07470 1.10812 1.13225 1.14448 Alpha virt. eigenvalues -- 1.18817 1.24885 1.29357 1.30225 1.33461 Alpha virt. eigenvalues -- 1.33755 1.34769 1.38816 1.39156 1.40670 Alpha virt. eigenvalues -- 1.41029 1.46028 1.53621 1.58266 1.63001 Alpha virt. eigenvalues -- 1.69770 1.79607 1.83644 2.02176 2.13038 Alpha virt. eigenvalues -- 2.17862 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.292845 0.446376 -0.123444 0.048122 -0.004167 -0.004992 2 C 0.446376 5.235370 0.402435 -0.004950 -0.015642 -0.011490 3 C -0.123444 0.402435 5.309888 -0.005625 -0.008846 0.096125 4 C 0.048122 -0.004950 -0.005625 5.234227 0.465899 -0.083292 5 C -0.004167 -0.015642 -0.008846 0.465899 5.182939 0.419827 6 C -0.004992 -0.011490 0.096125 -0.083292 0.419827 5.255044 7 H 0.384532 -0.069372 0.005195 0.000538 0.000026 -0.000023 8 H -0.034972 0.409985 -0.036479 0.000323 0.000068 -0.000281 9 H 0.000115 0.000089 0.000069 -0.041894 0.407228 -0.044355 10 H 0.000029 -0.000288 -0.001375 0.000249 -0.030993 0.386344 11 H 0.000005 0.000078 -0.000755 0.002662 -0.053767 0.387670 12 H 0.396721 -0.040038 -0.001194 -0.000451 0.000035 0.000060 13 H 0.005484 -0.075838 0.380151 0.000007 0.000038 0.000022 14 H -0.001519 -0.027824 0.390764 0.000131 0.000086 -0.002782 15 H 0.000160 0.000082 -0.000010 0.389506 -0.040205 0.000496 16 H 0.000138 0.000043 -0.000002 0.389006 -0.050098 0.002335 7 8 9 10 11 12 1 C 0.384532 -0.034972 0.000115 0.000029 0.000005 0.396721 2 C -0.069372 0.409985 0.000089 -0.000288 0.000078 -0.040038 3 C 0.005195 -0.036479 0.000069 -0.001375 -0.000755 -0.001194 4 C 0.000538 0.000323 -0.041894 0.000249 0.002662 -0.000451 5 C 0.000026 0.000068 0.407228 -0.030993 -0.053767 0.000035 6 C -0.000023 -0.000281 -0.044355 0.386344 0.387670 0.000060 7 H 0.506094 -0.002585 0.000000 -0.000001 0.000000 -0.021073 8 H -0.002585 0.431969 0.000004 0.000209 -0.000001 0.001333 9 H 0.000000 0.000004 0.458026 0.001584 -0.002694 0.000036 10 H -0.000001 0.000209 0.001584 0.451868 -0.028959 0.000001 11 H 0.000000 -0.000001 -0.002694 -0.028959 0.487778 0.000000 12 H -0.021073 0.001333 0.000036 0.000001 0.000000 0.448830 13 H -0.000238 -0.003834 -0.000001 0.000065 -0.000002 0.000024 14 H 0.000046 0.001181 0.000084 0.000029 0.000051 0.000852 15 H 0.000031 0.000123 0.001764 0.000733 -0.000007 0.000007 16 H -0.000002 0.000000 -0.001990 0.000002 -0.000057 0.000016 13 14 15 16 1 C 0.005484 -0.001519 0.000160 0.000138 2 C -0.075838 -0.027824 0.000082 0.000043 3 C 0.380151 0.390764 -0.000010 -0.000002 4 C 0.000007 0.000131 0.389506 0.389006 5 C 0.000038 0.000086 -0.040205 -0.050098 6 C 0.000022 -0.002782 0.000496 0.002335 7 H -0.000238 0.000046 0.000031 -0.000002 8 H -0.003834 0.001181 0.000123 0.000000 9 H -0.000001 0.000084 0.001764 -0.001990 10 H 0.000065 0.000029 0.000733 0.000002 11 H -0.000002 0.000051 -0.000007 -0.000057 12 H 0.000024 0.000852 0.000007 0.000016 13 H 0.531512 -0.030051 0.000000 0.000000 14 H -0.030051 0.448079 0.000001 0.000000 15 H 0.000000 0.000001 0.459612 -0.024304 16 H 0.000000 0.000000 -0.024304 0.476587 Mulliken charges: 1 1 C -0.405431 2 C -0.249015 3 C -0.406897 4 C -0.394460 5 C -0.272426 6 C -0.400710 7 H 0.196832 8 H 0.232957 9 H 0.221935 10 H 0.220504 11 H 0.207999 12 H 0.214843 13 H 0.192659 14 H 0.220872 15 H 0.212011 16 H 0.208328 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006243 2 C -0.016058 3 C 0.006634 4 C 0.025879 5 C -0.050492 6 C 0.027793 Electronic spatial extent (au): = 714.8145 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6751 Y= -0.1909 Z= 0.0455 Tot= 0.7031 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.0870 YY= -37.5384 ZZ= -34.9741 XY= -0.2373 XZ= 1.1257 YZ= 0.2132 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.8872 YY= 0.6614 ZZ= 3.2258 XY= -0.2373 XZ= 1.1257 YZ= 0.2132 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 7.0321 YYY= -0.2306 ZZZ= -0.0372 XYY= -0.8330 XXY= 0.3909 XXZ= -1.0977 XZZ= 1.7891 YZZ= -0.2440 YYZ= -0.3611 XYZ= 0.2882 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -617.6499 YYYY= -330.5622 ZZZZ= -89.9438 XXXY= -1.2440 XXXZ= 10.7127 YYYX= -1.3127 YYYZ= 1.1378 ZZZX= 0.9643 ZZZY= 0.4180 XXYY= -137.8536 XXZZ= -103.1889 YYZZ= -66.4758 XXYZ= 0.1696 YYXZ= 1.7469 ZZXY= -0.0096 N-N= 2.126309628760D+02 E-N=-9.629775745224D+02 KE= 2.306338701324D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005627149 0.055125136 -0.017131209 2 6 -0.012358197 -0.082853741 0.031842996 3 6 0.023744678 0.046098050 -0.017893697 4 6 0.006917621 -0.018286667 -0.019612793 5 6 -0.032281053 0.029208090 0.010663006 6 6 -0.014988083 -0.018719174 -0.031676173 7 1 0.000402365 -0.013947221 0.024521272 8 1 -0.005757416 -0.005970724 -0.005762078 9 1 0.008782324 0.002534765 0.004889176 10 1 -0.004034222 -0.001555053 0.019944350 11 1 -0.001915261 0.001061751 0.001566072 12 1 0.004700809 0.009285877 -0.000763892 13 1 0.028032142 -0.004884862 -0.008127629 14 1 -0.011975081 0.005286618 0.018129672 15 1 0.006669022 -0.005299552 -0.006240478 16 1 -0.001566797 0.002916707 -0.004348594 ------------------------------------------------------------------- Cartesian Forces: Max 0.082853741 RMS 0.021317938 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.042316049 RMS 0.011184939 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 --- 0.00482 0.01006 0.01031 0.01713 0.01772 Eigenvalues --- 0.01903 0.02138 0.02175 0.02702 0.02889 Eigenvalues --- 0.03048 0.03156 0.03346 0.04133 0.06276 Eigenvalues --- 0.07106 0.09293 0.10411 0.10884 0.11048 Eigenvalues --- 0.11780 0.12126 0.13043 0.13684 0.15535 Eigenvalues --- 0.15995 0.16790 0.21545 0.36029 0.36030 Eigenvalues --- 0.36030 0.36030 0.36058 0.36058 0.36058 Eigenvalues --- 0.36058 0.36369 0.36369 0.41762 0.43679 Eigenvalues --- 0.46078 0.462791000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D25 D12 D26 D11 1 0.25781 0.24835 0.24704 0.24621 0.23504 D10 D9 D24 D30 D15 1 0.23499 0.22208 0.21938 0.21403 0.21386 QST in optimization variable space. Eigenvectors 1 and 6 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.04413 0.04413 -0.00185 0.01903 2 R2 -0.64717 -0.64717 0.00967 0.01006 3 R3 0.00171 0.00171 -0.01542 0.01031 4 R4 0.00142 0.00142 -0.00371 0.01713 5 R5 -0.04195 -0.04195 -0.01230 0.01772 6 R6 0.00000 0.00000 -0.00002 0.00482 7 R7 0.64808 0.64808 -0.00301 0.02138 8 R8 -0.00171 -0.00171 -0.00417 0.02175 9 R9 -0.00142 -0.00142 -0.00089 0.02702 10 R10 -0.03746 -0.03746 0.00399 0.02889 11 R11 -0.00142 -0.00142 0.00563 0.03048 12 R12 -0.00171 -0.00171 0.00459 0.03156 13 R13 0.03316 0.03316 -0.00619 0.03346 14 R14 0.00000 0.00000 0.00340 0.04133 15 R15 0.00142 0.00142 -0.00926 0.06276 16 R16 0.00171 0.00171 0.01099 0.07106 17 A1 0.08497 0.08497 0.00128 0.09293 18 A2 -0.01630 -0.01630 0.00113 0.10411 19 A3 -0.00432 -0.00432 0.01716 0.10884 20 A4 -0.01426 -0.01426 0.00237 0.11048 21 A5 0.00697 0.00697 -0.00398 0.11780 22 A6 -0.00830 -0.00830 -0.00863 0.12126 23 A7 -0.00520 -0.00520 -0.01247 0.13043 24 A8 -0.00224 -0.00224 -0.00933 0.13684 25 A9 0.00743 0.00743 0.00030 0.15535 26 A10 -0.07920 -0.07920 0.00057 0.15995 27 A11 0.02189 0.02189 -0.00650 0.16790 28 A12 0.00474 0.00474 0.03044 0.21545 29 A13 0.01513 0.01513 0.00024 0.36029 30 A14 -0.00249 -0.00249 -0.00405 0.36030 31 A15 0.00659 0.00659 -0.00596 0.36030 32 A16 -0.08707 -0.08707 -0.00446 0.36030 33 A17 0.00190 0.00190 -0.00059 0.36058 34 A18 0.02730 0.02730 0.00060 0.36058 35 A19 0.00586 0.00586 -0.00196 0.36058 36 A20 -0.00887 -0.00887 0.00258 0.36058 37 A21 0.01312 0.01312 -0.00257 0.36369 38 A22 0.00436 0.00436 -0.00147 0.36369 39 A23 -0.00475 -0.00475 -0.00083 0.41762 40 A24 0.00041 0.00041 -0.00265 0.43679 41 A25 0.08469 0.08469 0.00613 0.46078 42 A26 -0.00650 -0.00650 -0.01269 0.46279 43 A27 -0.02917 -0.02917 0.000001000.00000 44 A28 -0.00557 -0.00557 0.000001000.00000 45 A29 0.00965 0.00965 0.000001000.00000 46 A30 -0.01490 -0.01490 0.000001000.00000 47 D1 0.08602 0.08602 0.000001000.00000 48 D2 0.08682 0.08682 0.000001000.00000 49 D3 0.05255 0.05255 0.000001000.00000 50 D4 0.05336 0.05336 0.000001000.00000 51 D5 -0.01152 -0.01152 0.000001000.00000 52 D6 -0.01072 -0.01072 0.000001000.00000 53 D7 0.00895 0.00895 0.000001000.00000 54 D8 0.04167 0.04167 0.000001000.00000 55 D9 0.08625 0.08625 0.000001000.00000 56 D10 -0.08181 -0.08181 0.000001000.00000 57 D11 -0.04909 -0.04909 0.000001000.00000 58 D12 -0.00451 -0.00451 0.000001000.00000 59 D13 -0.03452 -0.03452 0.000001000.00000 60 D14 -0.00181 -0.00181 0.000001000.00000 61 D15 0.04278 0.04278 0.000001000.00000 62 D16 0.08783 0.08783 0.000001000.00000 63 D17 0.05738 0.05738 0.000001000.00000 64 D18 -0.01316 -0.01316 0.000001000.00000 65 D19 0.08691 0.08691 0.000001000.00000 66 D20 0.05647 0.05647 0.000001000.00000 67 D21 -0.01408 -0.01408 0.000001000.00000 68 D22 -0.00346 -0.00346 0.000001000.00000 69 D23 0.03742 0.03742 0.000001000.00000 70 D24 0.08144 0.08144 0.000001000.00000 71 D25 -0.09102 -0.09102 0.000001000.00000 72 D26 -0.05013 -0.05013 0.000001000.00000 73 D27 -0.00611 -0.00611 0.000001000.00000 74 D28 -0.03821 -0.03821 0.000001000.00000 75 D29 0.00268 0.00268 0.000001000.00000 76 D30 0.04670 0.04670 0.000001000.00000 77 D31 -0.07487 -0.07487 0.000001000.00000 78 D32 -0.07487 -0.07487 0.000001000.00000 79 D33 0.01405 0.01405 0.000001000.00000 80 D34 0.01404 0.01404 0.000001000.00000 81 D35 -0.05725 -0.05725 0.000001000.00000 82 D36 -0.05725 -0.05725 0.000001000.00000 83 D37 -0.07247 -0.07247 0.000001000.00000 84 D38 0.01528 0.01528 0.000001000.00000 85 D39 -0.05812 -0.05812 0.000001000.00000 86 D40 -0.07315 -0.07315 0.000001000.00000 87 D41 0.01461 0.01461 0.000001000.00000 88 D42 -0.05879 -0.05879 0.000001000.00000 RFO step: Lambda0=1.920780301D-02 Lambda=-2.65777474D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.031 Iteration 1 RMS(Cart)= 0.04200237 RMS(Int)= 0.00184597 Iteration 2 RMS(Cart)= 0.00260192 RMS(Int)= 0.00013757 Iteration 3 RMS(Cart)= 0.00000100 RMS(Int)= 0.00013757 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63737 -0.00871 0.00000 0.01368 0.01384 2.65121 R2 7.11185 -0.02697 0.00000 -0.21763 -0.21777 6.89408 R3 2.03990 -0.00031 0.00000 0.00053 0.00053 2.04044 R4 2.04035 -0.00967 0.00000 0.00007 0.00007 2.04042 R5 2.63975 0.01840 0.00000 -0.01296 -0.01283 2.62693 R6 2.03509 -0.00572 0.00000 -0.00023 -0.00023 2.03486 R7 7.08497 -0.02815 0.00000 0.19635 0.19627 7.28124 R8 2.03990 0.00404 0.00000 -0.00039 -0.00039 2.03952 R9 2.04035 -0.00921 0.00000 -0.00082 -0.00082 2.03953 R10 2.63694 -0.01934 0.00000 -0.01273 -0.01258 2.62437 R11 2.04035 -0.00714 0.00000 -0.00074 -0.00074 2.03961 R12 2.03990 -0.00462 0.00000 -0.00073 -0.00073 2.03917 R13 2.64108 0.00593 0.00000 0.01064 0.01079 2.65187 R14 2.03509 -0.00157 0.00000 -0.00006 -0.00006 2.03503 R15 2.04035 -0.00766 0.00000 0.00015 0.00015 2.04050 R16 2.03990 -0.00264 0.00000 0.00044 0.00044 2.04034 A1 0.87339 -0.01480 0.00000 0.02580 0.02612 0.89952 A2 1.89322 0.02353 0.00000 -0.00246 -0.00239 1.89083 A3 2.17892 -0.01230 0.00000 -0.00220 -0.00248 2.17643 A4 2.34776 0.00761 0.00000 -0.00433 -0.00461 2.34315 A5 1.76758 -0.00321 0.00000 0.00155 0.00165 1.76923 A6 2.10618 -0.00603 0.00000 -0.00315 -0.00317 2.10301 A7 2.05087 0.04232 0.00000 0.00153 0.00167 2.05254 A8 2.11802 -0.01994 0.00000 -0.00223 -0.00229 2.11572 A9 2.11413 -0.02238 0.00000 0.00067 0.00060 2.11473 A10 0.99139 -0.00484 0.00000 -0.02556 -0.02529 0.96610 A11 1.85004 0.01760 0.00000 0.00983 0.00978 1.85981 A12 2.32570 -0.02251 0.00000 -0.00116 -0.00142 2.32427 A13 2.44559 0.00047 0.00000 0.00430 0.00414 2.44973 A14 1.77979 -0.00792 0.00000 -0.00171 -0.00167 1.77811 A15 1.97267 0.00555 0.00000 0.00249 0.00248 1.97514 A16 0.97022 -0.01606 0.00000 -0.02971 -0.02929 0.94093 A17 1.69333 -0.00071 0.00000 0.00040 0.00045 1.69378 A18 2.23386 0.00785 0.00000 0.00938 0.00898 2.24284 A19 2.19840 -0.00625 0.00000 0.00118 0.00090 2.19930 A20 2.06163 0.00731 0.00000 -0.00229 -0.00222 2.05941 A21 2.01020 0.00017 0.00000 0.00454 0.00450 2.01470 A22 2.21490 0.02093 0.00000 0.00163 0.00182 2.21672 A23 2.02365 -0.00938 0.00000 -0.00159 -0.00168 2.02197 A24 2.01642 -0.01106 0.00000 -0.00006 -0.00014 2.01628 A25 1.08227 -0.00593 0.00000 0.02645 0.02673 1.10900 A26 1.68558 -0.00336 0.00000 -0.00221 -0.00214 1.68344 A27 2.20975 0.00428 0.00000 -0.00892 -0.00924 2.20052 A28 2.29912 -0.01055 0.00000 -0.00350 -0.00373 2.29539 A29 2.03065 0.00461 0.00000 0.00384 0.00391 2.03456 A30 1.93798 0.00596 0.00000 -0.00391 -0.00398 1.93400 D1 1.19361 -0.00525 0.00000 0.02507 0.02508 1.21869 D2 -1.92858 -0.00469 0.00000 0.02677 0.02671 -1.90187 D3 -2.76492 -0.00981 0.00000 0.01282 0.01299 -2.75193 D4 0.39608 -0.00925 0.00000 0.01452 0.01461 0.41069 D5 -0.10124 0.00104 0.00000 -0.00458 -0.00458 -0.10582 D6 3.05976 0.00160 0.00000 -0.00288 -0.00295 3.05680 D7 2.99014 0.00713 0.00000 0.00329 0.00330 2.99344 D8 0.64742 0.01543 0.00000 0.01549 0.01538 0.66280 D9 -1.48887 0.00777 0.00000 0.02844 0.02836 -1.46051 D10 1.66592 -0.00839 0.00000 -0.02873 -0.02868 1.63724 D11 -0.67680 -0.00009 0.00000 -0.01653 -0.01660 -0.69340 D12 -2.81309 -0.00776 0.00000 -0.00358 -0.00362 -2.81671 D13 -1.08749 -0.00121 0.00000 -0.01061 -0.01045 -1.09794 D14 2.85298 0.00709 0.00000 0.00159 0.00163 2.85460 D15 0.71669 -0.00057 0.00000 0.01454 0.01461 0.73130 D16 -1.26327 -0.00275 0.00000 0.02902 0.02889 -1.23438 D17 2.57586 0.00695 0.00000 0.02178 0.02164 2.59750 D18 0.02876 -0.00023 0.00000 -0.00254 -0.00252 0.02624 D19 1.85897 -0.00328 0.00000 0.02729 0.02723 1.88620 D20 -0.58509 0.00642 0.00000 0.02005 0.01998 -0.56511 D21 -3.13219 -0.00077 0.00000 -0.00427 -0.00418 -3.13636 D22 -2.97458 -0.01811 0.00000 -0.00420 -0.00420 -2.97878 D23 -0.71865 -0.01910 0.00000 0.00890 0.00906 -0.70959 D24 1.54669 -0.01327 0.00000 0.02379 0.02384 1.57053 D25 -1.67659 0.00725 0.00000 -0.02673 -0.02676 -1.70335 D26 0.57935 0.00627 0.00000 -0.01363 -0.01351 0.56584 D27 2.84469 0.01209 0.00000 0.00126 0.00128 2.84596 D28 0.96477 0.00261 0.00000 -0.01272 -0.01288 0.95190 D29 -3.06248 0.00163 0.00000 0.00039 0.00038 -3.06210 D30 -0.79714 0.00745 0.00000 0.01527 0.01516 -0.78198 D31 1.04593 -0.00915 0.00000 -0.02595 -0.02590 1.02003 D32 -1.82966 -0.00925 0.00000 -0.02581 -0.02584 -1.85550 D33 -0.20557 0.00186 0.00000 0.00400 0.00399 -0.20158 D34 -3.08116 0.00177 0.00000 0.00414 0.00405 -3.07712 D35 3.11724 -0.00680 0.00000 -0.02022 -0.02001 3.09723 D36 0.24165 -0.00689 0.00000 -0.02008 -0.01995 0.22170 D37 -1.08159 0.00356 0.00000 -0.02249 -0.02249 -1.10408 D38 0.18425 0.00056 0.00000 0.00612 0.00608 0.19033 D39 3.11823 0.00170 0.00000 -0.01795 -0.01811 3.10012 D40 1.79495 0.00385 0.00000 -0.02283 -0.02275 1.77219 D41 3.06079 0.00085 0.00000 0.00578 0.00582 3.06661 D42 -0.28842 0.00199 0.00000 -0.01829 -0.01837 -0.30679 Item Value Threshold Converged? Maximum Force 0.042316 0.000450 NO RMS Force 0.011185 0.000300 NO Maximum Displacement 0.129303 0.001800 NO RMS Displacement 0.043684 0.001200 NO Predicted change in Energy=-6.996123D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.308551 1.658671 0.710195 2 6 0 -4.621419 2.357823 -0.293463 3 6 0 -3.903790 1.612374 -1.221751 4 6 0 -2.911604 2.047907 2.475817 5 6 0 -2.133170 1.467651 1.482850 6 6 0 -1.707888 2.064471 0.286097 7 1 0 -6.099204 2.291563 1.084605 8 1 0 -4.632955 3.433875 -0.332013 9 1 0 -2.040500 0.395594 1.525267 10 1 0 -1.740398 3.088830 -0.053860 11 1 0 -1.071566 1.468841 -0.351146 12 1 0 -5.397215 0.583723 0.759914 13 1 0 -3.927622 2.167785 -2.146826 14 1 0 -3.761788 0.552318 -1.366485 15 1 0 -3.159519 3.095227 2.556951 16 1 0 -3.189531 1.438963 3.322200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402959 0.000000 3 C 2.389124 1.390109 0.000000 4 C 3.002379 3.269316 3.853067 0.000000 5 C 3.273611 3.184191 3.235877 1.388755 0.000000 6 C 3.648192 2.985064 2.701848 2.498816 1.403309 7 H 1.079753 2.021710 3.255828 3.486493 4.070240 8 H 2.166559 1.076804 2.154341 3.573215 3.661787 9 H 3.597203 3.717428 3.535323 2.095831 1.076891 10 H 3.919292 2.981956 2.867779 2.975653 2.268031 11 H 4.372016 3.659928 2.966487 3.422394 2.119091 12 H 1.079744 2.204290 2.686156 3.356549 3.458027 13 H 3.213835 1.988070 1.079266 4.734500 4.109111 14 H 2.815865 2.269403 1.079273 4.209856 3.407189 15 H 3.176876 3.287214 4.126909 1.079317 2.203653 16 H 3.370621 3.995951 4.603012 1.079083 2.121304 6 7 8 9 10 6 C 0.000000 7 H 4.469099 0.000000 8 H 3.288365 2.337000 0.000000 9 H 2.105071 4.501329 4.404709 0.000000 10 H 1.079787 4.575033 2.926313 3.136435 0.000000 11 H 1.079703 5.292957 4.067581 2.368885 1.777662 12 H 4.003530 1.874815 3.146390 3.447998 4.506673 13 H 3.294997 3.895284 2.322505 4.492901 3.164298 14 H 3.039101 3.807404 3.183149 3.368921 3.498985 15 H 2.885562 3.384587 3.260645 3.099128 2.971578 16 H 3.435760 3.768282 4.406406 2.374417 4.027385 11 12 13 14 15 11 H 0.000000 12 H 4.552925 0.000000 13 H 3.445293 3.621891 0.000000 14 H 3.017983 2.682757 1.801712 0.000000 15 H 3.932138 3.813696 4.855476 4.714071 0.000000 16 H 4.240299 3.488640 5.566525 4.805974 1.824752 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.317037 1.316804 -0.253870 2 6 0 1.456652 0.117384 0.460408 3 6 0 1.493293 -1.065764 -0.268443 4 6 0 -1.644066 1.120971 0.201978 5 6 0 -1.608453 -0.148359 -0.360315 6 6 0 -1.146504 -1.327440 0.244373 7 1 0 1.691678 2.122833 0.359178 8 1 0 1.513456 0.111462 1.535696 9 1 0 -1.729557 -0.191854 -1.429490 10 1 0 -0.879996 -1.550564 1.266689 11 1 0 -1.232749 -2.233738 -0.336096 12 1 0 1.329463 1.396013 -1.330633 13 1 0 2.121312 -1.747952 0.283850 14 1 0 1.455786 -1.283762 -1.324804 15 1 0 -1.484940 1.358688 1.242696 16 1 0 -1.992207 1.937307 -0.411873 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4307763 2.5770915 1.8514651 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.8120898518 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.25D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Computational\Tutorial\Chair Boat\boat_ts_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998684 0.001062 -0.000279 -0.051271 Ang= 5.88 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723517. 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) = -231.527375445 A.U. after 13 cycles NFock= 13 Conv=0.21D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005015936 0.057086121 -0.019289738 2 6 -0.017433171 -0.082473468 0.038236716 3 6 0.024044662 0.043264427 -0.016879037 4 6 0.001399966 -0.016558271 -0.019855079 5 6 -0.026876295 0.028084405 0.001855595 6 6 -0.011242258 -0.019351535 -0.028185795 7 1 0.001237542 -0.013683067 0.024031175 8 1 -0.006101159 -0.005840399 -0.005468899 9 1 0.009144651 0.002435589 0.004097897 10 1 -0.003629790 -0.001589065 0.020047556 11 1 -0.001774323 0.000751149 0.002413775 12 1 0.004708058 0.009166092 -0.001126309 13 1 0.028255601 -0.004658696 -0.008206082 14 1 -0.011600769 0.005076484 0.017933599 15 1 0.006421939 -0.005093956 -0.006008202 16 1 -0.001570591 0.003384190 -0.003597174 ------------------------------------------------------------------- Cartesian Forces: Max 0.082473468 RMS 0.021137905 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.041023928 RMS 0.010940043 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 --- 0.00483 0.01005 0.01060 0.01695 0.01802 Eigenvalues --- 0.02029 0.02138 0.02175 0.02613 0.02917 Eigenvalues --- 0.03011 0.03223 0.03330 0.04188 0.06278 Eigenvalues --- 0.07111 0.09277 0.10483 0.10939 0.10973 Eigenvalues --- 0.11809 0.12070 0.13141 0.13636 0.15537 Eigenvalues --- 0.15994 0.16825 0.21517 0.36029 0.36030 Eigenvalues --- 0.36030 0.36030 0.36058 0.36058 0.36058 Eigenvalues --- 0.36059 0.36369 0.36369 0.41749 0.43683 Eigenvalues --- 0.46080 0.462901000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D25 D26 D12 D11 1 0.26557 0.25553 0.25366 0.24023 0.22840 D10 D24 D30 D9 D22 1 0.22826 0.22415 0.21851 0.21612 0.21410 QST in optimization variable space. Eigenvectors 1 and 6 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.04383 -0.04383 0.00855 0.02029 2 R2 -0.64759 0.64759 0.00684 0.01005 3 R3 0.00171 -0.00171 -0.01605 0.01060 4 R4 0.00143 -0.00143 -0.00774 0.01695 5 R5 -0.04198 0.04198 0.01024 0.01802 6 R6 0.00000 0.00000 0.00066 0.00483 7 R7 0.64720 -0.64720 -0.00303 0.02138 8 R8 -0.00171 0.00171 -0.00404 0.02175 9 R9 -0.00142 0.00142 -0.00046 0.02613 10 R10 -0.03771 0.03771 0.00561 0.02917 11 R11 -0.00142 0.00142 0.00608 0.03011 12 R12 -0.00171 0.00171 0.00121 0.03223 13 R13 0.03270 -0.03270 0.00664 0.03330 14 R14 0.00000 0.00000 0.00179 0.04188 15 R15 0.00142 -0.00142 -0.00845 0.06278 16 R16 0.00171 -0.00171 0.01116 0.07111 17 A1 0.08871 -0.08871 0.00087 0.09277 18 A2 -0.01487 0.01487 0.00370 0.10483 19 A3 -0.00546 0.00546 0.01579 0.10939 20 A4 -0.01520 0.01520 -0.00218 0.10973 21 A5 0.00734 -0.00734 -0.00584 0.11809 22 A6 -0.01006 0.01006 -0.00752 0.12070 23 A7 -0.00711 0.00711 -0.01273 0.13141 24 A8 -0.00126 0.00126 -0.00973 0.13636 25 A9 0.00836 -0.00836 -0.00035 0.15537 26 A10 -0.07740 0.07740 -0.00050 0.15994 27 A11 0.02310 -0.02310 -0.00459 0.16825 28 A12 0.00185 -0.00185 0.02963 0.21517 29 A13 0.01322 -0.01322 -0.00062 0.36029 30 A14 -0.00265 0.00265 -0.00365 0.36030 31 A15 0.00681 -0.00681 0.00000 0.36030 32 A16 -0.08353 0.08353 -0.00746 0.36030 33 A17 0.00247 -0.00247 -0.00080 0.36058 34 A18 0.02718 -0.02718 -0.00214 0.36058 35 A19 0.00474 -0.00474 0.00000 0.36058 36 A20 -0.00964 0.00964 0.00241 0.36059 37 A21 0.01296 -0.01296 0.00100 0.36369 38 A22 0.00067 -0.00067 -0.00271 0.36369 39 A23 -0.00249 0.00249 -0.00114 0.41749 40 A24 0.00263 -0.00263 0.00713 0.43683 41 A25 0.08625 -0.08625 0.00562 0.46080 42 A26 -0.00538 0.00538 -0.01089 0.46290 43 A27 -0.02906 0.02906 0.000001000.00000 44 A28 -0.00780 0.00780 0.000001000.00000 45 A29 0.00880 -0.00880 0.000001000.00000 46 A30 -0.01397 0.01397 0.000001000.00000 47 D1 0.08752 -0.08752 0.000001000.00000 48 D2 0.08755 -0.08755 0.000001000.00000 49 D3 0.05447 -0.05447 0.000001000.00000 50 D4 0.05450 -0.05450 0.000001000.00000 51 D5 -0.01049 0.01049 0.000001000.00000 52 D6 -0.01046 0.01046 0.000001000.00000 53 D7 0.01065 -0.01065 0.000001000.00000 54 D8 0.04392 -0.04392 0.000001000.00000 55 D9 0.08493 -0.08493 0.000001000.00000 56 D10 -0.08298 0.08298 0.000001000.00000 57 D11 -0.04972 0.04972 0.000001000.00000 58 D12 -0.00871 0.00871 0.000001000.00000 59 D13 -0.03114 0.03114 0.000001000.00000 60 D14 0.00213 -0.00213 0.000001000.00000 61 D15 0.04314 -0.04314 0.000001000.00000 62 D16 0.08679 -0.08679 0.000001000.00000 63 D17 0.05812 -0.05812 0.000001000.00000 64 D18 -0.01303 0.01303 0.000001000.00000 65 D19 0.08664 -0.08664 0.000001000.00000 66 D20 0.05797 -0.05797 0.000001000.00000 67 D21 -0.01318 0.01318 0.000001000.00000 68 D22 -0.00552 0.00552 0.000001000.00000 69 D23 0.03626 -0.03626 0.000001000.00000 70 D24 0.08196 -0.08196 0.000001000.00000 71 D25 -0.08976 0.08976 0.000001000.00000 72 D26 -0.04798 0.04798 0.000001000.00000 73 D27 -0.00227 0.00227 0.000001000.00000 74 D28 -0.04007 0.04007 0.000001000.00000 75 D29 0.00171 -0.00171 0.000001000.00000 76 D30 0.04742 -0.04742 0.000001000.00000 77 D31 -0.07157 0.07157 0.000001000.00000 78 D32 -0.07570 0.07570 0.000001000.00000 79 D33 0.01615 -0.01615 0.000001000.00000 80 D34 0.01202 -0.01202 0.000001000.00000 81 D35 -0.04930 0.04930 0.000001000.00000 82 D36 -0.05342 0.05342 0.000001000.00000 83 D37 -0.07594 0.07594 0.000001000.00000 84 D38 0.01330 -0.01330 0.000001000.00000 85 D39 -0.06527 0.06527 0.000001000.00000 86 D40 -0.07250 0.07250 0.000001000.00000 87 D41 0.01674 -0.01674 0.000001000.00000 88 D42 -0.06183 0.06183 0.000001000.00000 RFO step: Lambda0=2.341483042D-02 Lambda=-2.55969445D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.114 Iteration 1 RMS(Cart)= 0.03963727 RMS(Int)= 0.00436616 Iteration 2 RMS(Cart)= 0.00651690 RMS(Int)= 0.00014781 Iteration 3 RMS(Cart)= 0.00000668 RMS(Int)= 0.00014774 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014774 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65121 -0.01456 0.00000 0.01145 0.01155 2.66276 R2 6.89408 -0.02302 0.00000 -0.24242 -0.24257 6.65152 R3 2.04044 -0.00059 0.00000 0.00045 0.00045 2.04088 R4 2.04042 -0.00956 0.00000 -0.00096 -0.00096 2.03946 R5 2.62693 0.02120 0.00000 -0.01122 -0.01108 2.61585 R6 2.03486 -0.00558 0.00000 -0.00081 -0.00081 2.03405 R7 7.28124 -0.03078 0.00000 0.16356 0.16353 7.44477 R8 2.03952 0.00401 0.00000 0.00005 0.00005 2.03957 R9 2.03953 -0.00892 0.00000 -0.00176 -0.00176 2.03777 R10 2.62437 -0.01250 0.00000 -0.01375 -0.01360 2.61077 R11 2.03961 -0.00687 0.00000 -0.00146 -0.00146 2.03815 R12 2.03917 -0.00433 0.00000 -0.00117 -0.00117 2.03800 R13 2.65187 0.00121 0.00000 0.00979 0.00988 2.66175 R14 2.03503 -0.00148 0.00000 -0.00021 -0.00021 2.03482 R15 2.04050 -0.00771 0.00000 -0.00069 -0.00069 2.03981 R16 2.04034 -0.00288 0.00000 0.00011 0.00011 2.04045 A1 0.89952 -0.01317 0.00000 0.02347 0.02371 0.92322 A2 1.89083 0.02256 0.00000 0.00559 0.00579 1.89662 A3 2.17643 -0.01209 0.00000 -0.00486 -0.00511 2.17132 A4 2.34315 0.00781 0.00000 -0.00411 -0.00452 2.33863 A5 1.76923 -0.00419 0.00000 -0.00032 -0.00024 1.76900 A6 2.10301 -0.00542 0.00000 -0.00495 -0.00501 2.09801 A7 2.05254 0.04102 0.00000 0.00925 0.00929 2.06183 A8 2.11572 -0.01946 0.00000 -0.00592 -0.00594 2.10978 A9 2.11473 -0.02158 0.00000 -0.00344 -0.00346 2.11126 A10 0.96610 -0.00587 0.00000 -0.02546 -0.02526 0.94084 A11 1.85981 0.01769 0.00000 0.01754 0.01740 1.87721 A12 2.32427 -0.02225 0.00000 -0.00901 -0.00925 2.31503 A13 2.44973 0.00006 0.00000 0.00213 0.00209 2.45182 A14 1.77811 -0.00733 0.00000 -0.00421 -0.00427 1.77384 A15 1.97514 0.00544 0.00000 0.00362 0.00365 1.97879 A16 0.94093 -0.01415 0.00000 -0.03247 -0.03195 0.90898 A17 1.69378 -0.00021 0.00000 0.00008 0.00005 1.69383 A18 2.24284 0.00624 0.00000 0.01076 0.01035 2.25319 A19 2.19930 -0.00624 0.00000 -0.00118 -0.00150 2.19780 A20 2.05941 0.00699 0.00000 -0.00099 -0.00089 2.05851 A21 2.01470 0.00016 0.00000 0.00524 0.00520 2.01989 A22 2.21672 0.02036 0.00000 0.00104 0.00128 2.21800 A23 2.02197 -0.00899 0.00000 -0.00086 -0.00096 2.02101 A24 2.01628 -0.01082 0.00000 0.00007 -0.00005 2.01623 A25 1.10900 -0.00751 0.00000 0.02400 0.02413 1.13314 A26 1.68344 -0.00335 0.00000 -0.00193 -0.00167 1.68177 A27 2.20052 0.00604 0.00000 -0.00709 -0.00736 2.19315 A28 2.29539 -0.01043 0.00000 -0.00882 -0.00904 2.28635 A29 2.03456 0.00475 0.00000 0.00544 0.00549 2.04005 A30 1.93400 0.00579 0.00000 -0.00112 -0.00122 1.93277 D1 1.21869 -0.00623 0.00000 0.01863 0.01859 1.23728 D2 -1.90187 -0.00548 0.00000 0.02423 0.02412 -1.87776 D3 -2.75193 -0.00981 0.00000 0.00240 0.00257 -2.74936 D4 0.41069 -0.00906 0.00000 0.00800 0.00810 0.41879 D5 -0.10582 0.00038 0.00000 -0.00714 -0.00711 -0.11292 D6 3.05680 0.00113 0.00000 -0.00153 -0.00158 3.05523 D7 2.99344 0.00771 0.00000 0.00594 0.00598 2.99942 D8 0.66280 0.01550 0.00000 0.02266 0.02263 0.68542 D9 -1.46051 0.00716 0.00000 0.03011 0.03005 -1.43046 D10 1.63724 -0.00795 0.00000 -0.03542 -0.03535 1.60188 D11 -0.69340 -0.00016 0.00000 -0.01870 -0.01871 -0.71212 D12 -2.81671 -0.00850 0.00000 -0.01125 -0.01129 -2.82800 D13 -1.09794 -0.00049 0.00000 -0.00773 -0.00760 -1.10554 D14 2.85460 0.00730 0.00000 0.00900 0.00904 2.86364 D15 0.73130 -0.00103 0.00000 0.01644 0.01646 0.74776 D16 -1.23438 -0.00339 0.00000 0.03122 0.03099 -1.20339 D17 2.59750 0.00720 0.00000 0.03183 0.03171 2.62920 D18 0.02624 -0.00019 0.00000 0.00254 0.00262 0.02886 D19 1.88620 -0.00411 0.00000 0.02559 0.02543 1.91162 D20 -0.56511 0.00648 0.00000 0.02619 0.02614 -0.53897 D21 -3.13636 -0.00091 0.00000 -0.00309 -0.00295 -3.13931 D22 -2.97878 -0.01723 0.00000 -0.01255 -0.01258 -2.99136 D23 -0.70959 -0.01890 0.00000 0.00046 0.00067 -0.70892 D24 1.57053 -0.01361 0.00000 0.01768 0.01774 1.58827 D25 -1.70335 0.00784 0.00000 -0.01884 -0.01890 -1.72225 D26 0.56584 0.00617 0.00000 -0.00584 -0.00566 0.56018 D27 2.84596 0.01145 0.00000 0.01138 0.01142 2.85738 D28 0.95190 0.00328 0.00000 -0.01418 -0.01442 0.93747 D29 -3.06210 0.00161 0.00000 -0.00118 -0.00118 -3.06328 D30 -0.78198 0.00690 0.00000 0.01604 0.01590 -0.76608 D31 1.02003 -0.00646 0.00000 -0.02904 -0.02908 0.99095 D32 -1.85550 -0.00685 0.00000 -0.03016 -0.03025 -1.88576 D33 -0.20158 0.00208 0.00000 0.00334 0.00324 -0.19834 D34 -3.07712 0.00169 0.00000 0.00221 0.00207 -3.07504 D35 3.09723 -0.00528 0.00000 -0.02163 -0.02143 3.07580 D36 0.22170 -0.00567 0.00000 -0.02275 -0.02260 0.19909 D37 -1.10408 0.00557 0.00000 -0.02092 -0.02090 -1.12498 D38 0.19033 0.00045 0.00000 0.00836 0.00824 0.19857 D39 3.10012 0.00219 0.00000 -0.01823 -0.01835 3.08176 D40 1.77219 0.00619 0.00000 -0.01992 -0.01985 1.75234 D41 3.06661 0.00106 0.00000 0.00936 0.00929 3.07590 D42 -0.30679 0.00280 0.00000 -0.01723 -0.01730 -0.32409 Item Value Threshold Converged? Maximum Force 0.041024 0.000450 NO RMS Force 0.010940 0.000300 NO Maximum Displacement 0.148999 0.001800 NO RMS Displacement 0.044424 0.001200 NO Predicted change in Energy=-2.013602D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.248372 1.658508 0.711596 2 6 0 -4.592905 2.354467 -0.323530 3 6 0 -3.901477 1.617619 -1.269642 4 6 0 -2.903759 2.052186 2.516673 5 6 0 -2.165648 1.467169 1.505906 6 6 0 -1.777017 2.057186 0.287374 7 1 0 -6.032696 2.286443 1.107712 8 1 0 -4.609010 3.430008 -0.362644 9 1 0 -2.075145 0.395191 1.551988 10 1 0 -1.814411 3.083025 -0.046398 11 1 0 -1.150413 1.465912 -0.363505 12 1 0 -5.333893 0.584001 0.765170 13 1 0 -3.922140 2.173897 -2.194304 14 1 0 -3.762006 0.557722 -1.410998 15 1 0 -3.146323 3.099943 2.598058 16 1 0 -3.171505 1.442339 3.364894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409071 0.000000 3 C 2.396059 1.384249 0.000000 4 C 2.985045 3.318334 3.939603 0.000000 5 C 3.189157 3.166341 3.277104 1.381558 0.000000 6 C 3.519831 2.896689 2.670365 2.497868 1.408536 7 H 1.079988 2.031275 3.262090 3.439519 3.972886 8 H 2.168176 1.076373 2.146626 3.618942 3.648868 9 H 3.517328 3.700736 3.576509 2.088743 1.076778 10 H 3.794191 2.885763 2.828354 2.969620 2.268040 11 H 4.241014 3.555543 2.900424 3.422479 2.127299 12 H 1.079235 2.206553 2.694557 3.335998 3.371417 13 H 3.235547 1.995576 1.079292 4.821329 4.156475 14 H 2.815389 2.258600 1.078339 4.289127 3.447286 15 H 3.170976 3.344251 4.210303 1.078543 2.195557 16 H 3.376402 4.056701 4.694944 1.078461 2.113812 6 7 8 9 10 6 C 0.000000 7 H 4.340082 0.000000 8 H 3.213619 2.344476 0.000000 9 H 2.109587 4.408675 4.392767 0.000000 10 H 1.079420 4.445271 2.833759 3.138036 0.000000 11 H 1.079760 5.164730 3.977382 2.381320 1.776656 12 H 3.879424 1.871889 3.145977 3.357703 4.392097 13 H 3.282362 3.920513 2.324776 4.539811 3.143650 14 H 3.012149 3.806365 3.172773 3.413386 3.468777 15 H 2.881250 3.348740 3.318758 3.091499 2.960984 16 H 3.434204 3.740827 4.462262 2.363292 4.021252 11 12 13 14 15 11 H 0.000000 12 H 4.421898 0.000000 13 H 3.396401 3.644077 0.000000 14 H 2.956766 2.684628 1.803117 0.000000 15 H 3.927413 3.804590 4.942286 4.786908 0.000000 16 H 4.241029 3.488729 5.657146 4.892891 1.826560 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.131486 1.401841 -0.258494 2 6 0 1.438368 0.226371 0.455350 3 6 0 1.625978 -0.942634 -0.261848 4 6 0 -1.785638 0.971206 0.205657 5 6 0 -1.580554 -0.273142 -0.358472 6 6 0 -0.958847 -1.385588 0.241459 7 1 0 1.402437 2.254412 0.346554 8 1 0 1.500384 0.232871 1.529915 9 1 0 -1.699053 -0.328353 -1.427284 10 1 0 -0.670704 -1.568965 1.265419 11 1 0 -0.936110 -2.300303 -0.331831 12 1 0 1.129463 1.478620 -1.334993 13 1 0 2.318627 -1.557163 0.292644 14 1 0 1.608943 -1.162784 -1.317338 15 1 0 -1.654214 1.223839 1.245926 16 1 0 -2.224530 1.739504 -0.410923 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5045307 2.5878348 1.8681848 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.4601794935 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.25D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Computational\Tutorial\Chair Boat\boat_ts_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998787 0.001338 -0.000608 -0.049218 Ang= 5.64 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723531. 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) = -231.529322267 A.U. after 13 cycles NFock= 13 Conv=0.55D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003972290 0.057551517 -0.021867345 2 6 -0.022737470 -0.079378671 0.043989449 3 6 0.024302818 0.039302670 -0.014478674 4 6 -0.003735149 -0.014672876 -0.019771971 5 6 -0.021572772 0.025853772 -0.006323548 6 6 -0.007116313 -0.019413117 -0.025411467 7 1 0.002371581 -0.013045961 0.022455668 8 1 -0.006312977 -0.005266960 -0.005124047 9 1 0.009270158 0.002216643 0.003259978 10 1 -0.002850018 -0.001512642 0.019715560 11 1 -0.001215032 0.000605314 0.003365103 12 1 0.004549477 0.008506863 -0.001332406 13 1 0.027571707 -0.004390343 -0.007294674 14 1 -0.011088913 0.004523721 0.017060978 15 1 0.005985743 -0.004644599 -0.005577571 16 1 -0.001395131 0.003764669 -0.002665033 ------------------------------------------------------------------- Cartesian Forces: Max 0.079378671 RMS 0.020682522 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.037828145 RMS 0.010516778 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 --- 0.00485 0.01009 0.01123 0.01659 0.01898 Eigenvalues --- 0.02097 0.02137 0.02175 0.02513 0.02868 Eigenvalues --- 0.02986 0.03302 0.03326 0.04235 0.06249 Eigenvalues --- 0.07124 0.09254 0.10512 0.10917 0.11012 Eigenvalues --- 0.11754 0.12071 0.13277 0.13621 0.15543 Eigenvalues --- 0.15991 0.16891 0.21462 0.36029 0.36030 Eigenvalues --- 0.36030 0.36032 0.36058 0.36058 0.36058 Eigenvalues --- 0.36062 0.36369 0.36370 0.41652 0.43709 Eigenvalues --- 0.46106 0.462881000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D25 D26 D12 D24 1 0.27073 0.26062 0.25850 0.23508 0.22843 D11 D30 D10 D22 D23 1 0.22310 0.22302 0.22260 0.21832 0.21621 QST in optimization variable space. Eigenvectors 1 and 6 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.04332 0.04332 -0.01569 0.02097 2 R2 -0.64664 -0.64664 0.00338 0.01009 3 R3 0.00171 0.00171 -0.01545 0.01123 4 R4 0.00146 0.00146 -0.00865 0.01659 5 R5 -0.04163 -0.04163 0.00980 0.01898 6 R6 0.00003 0.00003 0.00085 0.00485 7 R7 0.64694 0.64694 0.00311 0.02137 8 R8 -0.00173 -0.00173 -0.00406 0.02175 9 R9 -0.00138 -0.00138 -0.00027 0.02513 10 R10 -0.03785 -0.03785 0.00738 0.02868 11 R11 -0.00139 -0.00139 -0.00394 0.02986 12 R12 -0.00169 -0.00169 0.00447 0.03302 13 R13 0.03209 0.03209 -0.00457 0.03326 14 R14 0.00001 0.00001 0.00009 0.04235 15 R15 0.00146 0.00146 -0.00740 0.06249 16 R16 0.00172 0.00172 -0.01071 0.07124 17 A1 0.09241 0.09241 0.00063 0.09254 18 A2 -0.01327 -0.01327 0.00450 0.10512 19 A3 -0.00640 -0.00640 -0.00219 0.10917 20 A4 -0.01683 -0.01683 0.01352 0.11012 21 A5 0.00787 0.00787 0.00774 0.11754 22 A6 -0.01180 -0.01180 -0.00490 0.12071 23 A7 -0.00932 -0.00932 -0.01306 0.13277 24 A8 -0.00002 -0.00002 -0.00919 0.13621 25 A9 0.00935 0.00935 -0.00092 0.15543 26 A10 -0.07559 -0.07559 -0.00040 0.15991 27 A11 0.02335 0.02335 -0.00282 0.16891 28 A12 -0.00059 -0.00059 0.02776 0.21462 29 A13 0.01203 0.01203 0.00027 0.36029 30 A14 -0.00326 -0.00326 -0.00264 0.36030 31 A15 0.00731 0.00731 -0.00026 0.36030 32 A16 -0.07972 -0.07972 -0.00716 0.36032 33 A17 0.00263 0.00263 -0.00092 0.36058 34 A18 0.02724 0.02724 -0.00251 0.36058 35 A19 0.00358 0.00358 -0.00043 0.36058 36 A20 -0.01010 -0.01010 0.00205 0.36062 37 A21 0.01272 0.01272 -0.00012 0.36369 38 A22 -0.00272 -0.00272 -0.00266 0.36370 39 A23 -0.00026 -0.00026 -0.00184 0.41652 40 A24 0.00457 0.00457 0.01128 0.43709 41 A25 0.08776 0.08776 0.00562 0.46106 42 A26 -0.00348 -0.00348 -0.00880 0.46288 43 A27 -0.02921 -0.02921 0.000001000.00000 44 A28 -0.00986 -0.00986 0.000001000.00000 45 A29 0.00759 0.00759 0.000001000.00000 46 A30 -0.01320 -0.01320 0.000001000.00000 47 D1 0.08926 0.08926 0.000001000.00000 48 D2 0.08830 0.08830 0.000001000.00000 49 D3 0.05700 0.05700 0.000001000.00000 50 D4 0.05604 0.05604 0.000001000.00000 51 D5 -0.00925 -0.00925 0.000001000.00000 52 D6 -0.01021 -0.01021 0.000001000.00000 53 D7 0.01236 0.01236 0.000001000.00000 54 D8 0.04619 0.04619 0.000001000.00000 55 D9 0.08373 0.08373 0.000001000.00000 56 D10 -0.08397 -0.08397 0.000001000.00000 57 D11 -0.05015 -0.05015 0.000001000.00000 58 D12 -0.01260 -0.01260 0.000001000.00000 59 D13 -0.02800 -0.02800 0.000001000.00000 60 D14 0.00582 0.00582 0.000001000.00000 61 D15 0.04337 0.04337 0.000001000.00000 62 D16 0.08541 0.08541 0.000001000.00000 63 D17 0.05849 0.05849 0.000001000.00000 64 D18 -0.01283 -0.01283 0.000001000.00000 65 D19 0.08622 0.08622 0.000001000.00000 66 D20 0.05930 0.05930 0.000001000.00000 67 D21 -0.01202 -0.01202 0.000001000.00000 68 D22 -0.00739 -0.00739 0.000001000.00000 69 D23 0.03560 0.03560 0.000001000.00000 70 D24 0.08283 0.08283 0.000001000.00000 71 D25 -0.08887 -0.08887 0.000001000.00000 72 D26 -0.04587 -0.04587 0.000001000.00000 73 D27 0.00135 0.00135 0.000001000.00000 74 D28 -0.04223 -0.04223 0.000001000.00000 75 D29 0.00076 0.00076 0.000001000.00000 76 D30 0.04799 0.04799 0.000001000.00000 77 D31 -0.06876 -0.06876 0.000001000.00000 78 D32 -0.07688 -0.07688 0.000001000.00000 79 D33 0.01803 0.01803 0.000001000.00000 80 D34 0.00990 0.00990 0.000001000.00000 81 D35 -0.04140 -0.04140 0.000001000.00000 82 D36 -0.04952 -0.04952 0.000001000.00000 83 D37 -0.07977 -0.07977 0.000001000.00000 84 D38 0.01097 0.01097 0.000001000.00000 85 D39 -0.07239 -0.07239 0.000001000.00000 86 D40 -0.07229 -0.07229 0.000001000.00000 87 D41 0.01845 0.01845 0.000001000.00000 88 D42 -0.06491 -0.06491 0.000001000.00000 RFO step: Lambda0=2.935809007D-02 Lambda=-2.35850787D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.164 Iteration 1 RMS(Cart)= 0.03836074 RMS(Int)= 0.00551791 Iteration 2 RMS(Cart)= 0.00830908 RMS(Int)= 0.00015853 Iteration 3 RMS(Cart)= 0.00001085 RMS(Int)= 0.00015836 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00015836 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66276 -0.02095 0.00000 0.00868 0.00871 2.67147 R2 6.65152 -0.01795 0.00000 -0.25375 -0.25386 6.39766 R3 2.04088 -0.00107 0.00000 0.00025 0.00025 2.04113 R4 2.03946 -0.00890 0.00000 -0.00139 -0.00139 2.03807 R5 2.61585 0.02333 0.00000 -0.00956 -0.00942 2.60643 R6 2.03405 -0.00498 0.00000 -0.00099 -0.00099 2.03306 R7 7.44477 -0.03302 0.00000 0.14433 0.14429 7.58906 R8 2.03957 0.00346 0.00000 0.00011 0.00011 2.03968 R9 2.03777 -0.00812 0.00000 -0.00212 -0.00212 2.03565 R10 2.61077 -0.00557 0.00000 -0.01326 -0.01312 2.59765 R11 2.03815 -0.00628 0.00000 -0.00175 -0.00175 2.03640 R12 2.03800 -0.00388 0.00000 -0.00135 -0.00135 2.03665 R13 2.66175 -0.00260 0.00000 0.00866 0.00869 2.67044 R14 2.03482 -0.00129 0.00000 -0.00026 -0.00026 2.03456 R15 2.03981 -0.00744 0.00000 -0.00113 -0.00113 2.03868 R16 2.04045 -0.00307 0.00000 -0.00014 -0.00014 2.04031 A1 0.92322 -0.01142 0.00000 0.02303 0.02322 0.94645 A2 1.89662 0.02087 0.00000 0.01028 0.01056 1.90718 A3 2.17132 -0.01147 0.00000 -0.00635 -0.00660 2.16473 A4 2.33863 0.00785 0.00000 -0.00436 -0.00488 2.33375 A5 1.76900 -0.00510 0.00000 -0.00163 -0.00154 1.76745 A6 2.09801 -0.00465 0.00000 -0.00617 -0.00627 2.09174 A7 2.06183 0.03783 0.00000 0.01217 0.01216 2.07399 A8 2.10978 -0.01800 0.00000 -0.00729 -0.00729 2.10249 A9 2.11126 -0.01985 0.00000 -0.00508 -0.00508 2.10618 A10 0.94084 -0.00621 0.00000 -0.02463 -0.02449 0.91635 A11 1.87721 0.01679 0.00000 0.02095 0.02078 1.89799 A12 2.31503 -0.02116 0.00000 -0.01324 -0.01345 2.30158 A13 2.45182 -0.00056 0.00000 0.00055 0.00059 2.45241 A14 1.77384 -0.00665 0.00000 -0.00579 -0.00592 1.76792 A15 1.97879 0.00541 0.00000 0.00459 0.00462 1.98340 A16 0.90898 -0.01202 0.00000 -0.03285 -0.03231 0.87666 A17 1.69383 0.00020 0.00000 -0.00005 -0.00014 1.69369 A18 2.25319 0.00475 0.00000 0.01162 0.01125 2.26444 A19 2.19780 -0.00610 0.00000 -0.00276 -0.00309 2.19471 A20 2.05851 0.00660 0.00000 -0.00026 -0.00012 2.05839 A21 2.01989 0.00010 0.00000 0.00545 0.00541 2.02530 A22 2.21800 0.01879 0.00000 0.00002 0.00029 2.21828 A23 2.02101 -0.00813 0.00000 0.00016 0.00006 2.02106 A24 2.01623 -0.01006 0.00000 0.00044 0.00029 2.01652 A25 1.13314 -0.00854 0.00000 0.02216 0.02222 1.15536 A26 1.68177 -0.00332 0.00000 -0.00094 -0.00057 1.68120 A27 2.19315 0.00771 0.00000 -0.00494 -0.00519 2.18796 A28 2.28635 -0.01002 0.00000 -0.01225 -0.01247 2.27388 A29 2.04005 0.00466 0.00000 0.00592 0.00593 2.04597 A30 1.93277 0.00547 0.00000 0.00064 0.00051 1.93329 D1 1.23728 -0.00748 0.00000 0.01436 0.01430 1.25158 D2 -1.87776 -0.00639 0.00000 0.02250 0.02238 -1.85538 D3 -2.74936 -0.00983 0.00000 -0.00356 -0.00337 -2.75273 D4 0.41879 -0.00874 0.00000 0.00458 0.00471 0.42350 D5 -0.11292 -0.00038 0.00000 -0.00913 -0.00908 -0.12200 D6 3.05523 0.00071 0.00000 -0.00099 -0.00100 3.05423 D7 2.99942 0.00768 0.00000 0.00816 0.00822 3.00764 D8 0.68542 0.01494 0.00000 0.02778 0.02778 0.71320 D9 -1.43046 0.00618 0.00000 0.03056 0.03052 -1.39994 D10 1.60188 -0.00724 0.00000 -0.03878 -0.03870 1.56318 D11 -0.71212 0.00002 0.00000 -0.01916 -0.01914 -0.73125 D12 -2.82800 -0.00874 0.00000 -0.01638 -0.01640 -2.84440 D13 -1.10554 0.00014 0.00000 -0.00521 -0.00511 -1.11065 D14 2.86364 0.00740 0.00000 0.01441 0.01445 2.87810 D15 0.74776 -0.00135 0.00000 0.01719 0.01719 0.76495 D16 -1.20339 -0.00381 0.00000 0.03260 0.03240 -1.17099 D17 2.62920 0.00731 0.00000 0.03835 0.03828 2.66748 D18 0.02886 0.00013 0.00000 0.00664 0.00675 0.03561 D19 1.91162 -0.00487 0.00000 0.02441 0.02426 1.93589 D20 -0.53897 0.00625 0.00000 0.03016 0.03014 -0.50883 D21 -3.13931 -0.00093 0.00000 -0.00155 -0.00138 -3.14069 D22 -2.99136 -0.01567 0.00000 -0.01698 -0.01702 -3.00838 D23 -0.70892 -0.01807 0.00000 -0.00400 -0.00374 -0.71267 D24 1.58827 -0.01345 0.00000 0.01479 0.01488 1.60316 D25 -1.72225 0.00828 0.00000 -0.01379 -0.01389 -1.73614 D26 0.56018 0.00588 0.00000 -0.00081 -0.00062 0.55957 D27 2.85738 0.01050 0.00000 0.01797 0.01801 2.87539 D28 0.93747 0.00391 0.00000 -0.01511 -0.01539 0.92208 D29 -3.06328 0.00151 0.00000 -0.00214 -0.00212 -3.06539 D30 -0.76608 0.00613 0.00000 0.01665 0.01651 -0.74957 D31 0.99095 -0.00366 0.00000 -0.02955 -0.02969 0.96126 D32 -1.88576 -0.00447 0.00000 -0.03252 -0.03268 -1.91844 D33 -0.19834 0.00226 0.00000 0.00332 0.00318 -0.19516 D34 -3.07504 0.00144 0.00000 0.00036 0.00019 -3.07486 D35 3.07580 -0.00354 0.00000 -0.02010 -0.01994 3.05586 D36 0.19909 -0.00435 0.00000 -0.02306 -0.02293 0.17616 D37 -1.12498 0.00709 0.00000 -0.02041 -0.02042 -1.14541 D38 0.19857 0.00049 0.00000 0.00925 0.00908 0.20765 D39 3.08176 0.00214 0.00000 -0.02033 -0.02044 3.06132 D40 1.75234 0.00813 0.00000 -0.01749 -0.01747 1.73488 D41 3.07590 0.00153 0.00000 0.01217 0.01204 3.08794 D42 -0.32409 0.00319 0.00000 -0.01741 -0.01748 -0.34158 Item Value Threshold Converged? Maximum Force 0.037828 0.000450 NO RMS Force 0.010517 0.000300 NO Maximum Displacement 0.155414 0.001800 NO RMS Displacement 0.044820 0.001200 NO Predicted change in Energy=-1.632668D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.185727 1.659769 0.714634 2 6 0 -4.564261 2.349876 -0.351210 3 6 0 -3.895921 1.623097 -1.314272 4 6 0 -2.899108 2.056019 2.551847 5 6 0 -2.201977 1.465504 1.524778 6 6 0 -1.850037 2.049548 0.287045 7 1 0 -5.961711 2.280969 1.137264 8 1 0 -4.585770 3.424765 -0.391243 9 1 0 -2.113168 0.393670 1.574196 10 1 0 -1.890957 3.078179 -0.035605 11 1 0 -1.232654 1.464076 -0.377625 12 1 0 -5.266680 0.585879 0.772637 13 1 0 -3.907242 2.179696 -2.238971 14 1 0 -3.760042 0.563108 -1.449762 15 1 0 -3.133876 3.104678 2.632168 16 1 0 -3.157588 1.446786 3.402473 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.413680 0.000000 3 C 2.404455 1.379266 0.000000 4 C 2.959897 3.359587 4.015960 0.000000 5 C 3.097876 3.143538 3.309757 1.374616 0.000000 6 C 3.385496 2.804385 2.632816 2.495980 1.413136 7 H 1.080119 2.042834 3.272661 3.381003 3.866620 8 H 2.167516 1.075849 2.138664 3.657878 3.632122 9 H 3.432560 3.679917 3.610118 2.082524 1.076642 10 H 3.664731 2.788653 2.787855 2.959069 2.265447 11 H 4.105862 3.447454 2.827647 3.421881 2.135117 12 H 1.078498 2.206380 2.703699 3.306402 3.275952 13 H 3.260158 2.006059 1.079351 4.897301 4.193305 14 H 2.814223 2.246358 1.077217 4.356932 3.477035 15 H 3.158289 3.393563 4.283711 1.077615 2.186696 16 H 3.373898 4.109068 4.777437 1.077748 2.106960 6 7 8 9 10 6 C 0.000000 7 H 4.205032 0.000000 8 H 3.136165 2.353257 0.000000 9 H 2.113748 4.308607 4.377699 0.000000 10 H 1.078823 4.310709 2.740186 3.138061 0.000000 11 H 1.079688 5.032512 3.884311 2.393884 1.776420 12 H 3.748543 1.867980 3.142854 3.259460 4.273210 13 H 3.260336 3.953487 2.329097 4.576990 3.118894 14 H 2.978947 3.806717 3.160913 3.447496 3.437863 15 H 2.874220 3.303012 3.369194 3.083945 2.943223 16 H 3.432041 3.700019 4.510475 2.354244 4.010758 11 12 13 14 15 11 H 0.000000 12 H 4.285755 0.000000 13 H 3.336187 3.668529 0.000000 14 H 2.889448 2.685057 1.804959 0.000000 15 H 3.919830 3.788279 5.018135 4.849104 0.000000 16 H 4.242029 3.479291 5.738033 4.968704 1.828261 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.952004 1.453596 -0.262776 2 6 0 1.413492 0.322380 0.448471 3 6 0 1.736278 -0.819344 -0.254842 4 6 0 -1.900445 0.819798 0.209262 5 6 0 -1.542691 -0.380656 -0.356858 6 6 0 -0.781153 -1.410941 0.239401 7 1 0 1.116934 2.340197 0.331693 8 1 0 1.480282 0.342986 1.522048 9 1 0 -1.658642 -0.447970 -1.425120 10 1 0 -0.482081 -1.552355 1.266249 11 1 0 -0.657252 -2.323252 -0.324568 12 1 0 0.934934 1.524337 -1.338815 13 1 0 2.478349 -1.371366 0.301575 14 1 0 1.735972 -1.038282 -1.309576 15 1 0 -1.795665 1.081420 1.249372 16 1 0 -2.417741 1.535295 -0.408807 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6298707 2.5934484 1.8903974 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.3672242221 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.24D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Computational\Tutorial\Chair Boat\boat_ts_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998991 0.001752 -0.000691 -0.044867 Ang= 5.15 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723505. 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) = -231.530825641 A.U. after 13 cycles NFock= 13 Conv=0.71D-08 -V/T= 2.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001566777 0.056948096 -0.024173275 2 6 -0.027687137 -0.074699478 0.049180992 3 6 0.024330969 0.034878312 -0.011528271 4 6 -0.008343852 -0.012767372 -0.019419079 5 6 -0.016670196 0.023095331 -0.014023052 6 6 -0.001708095 -0.019118291 -0.023054989 7 1 0.003407587 -0.012211471 0.020237579 8 1 -0.006414549 -0.004530236 -0.004774548 9 1 0.009173797 0.001963228 0.002460367 10 1 -0.001953742 -0.001433635 0.019064472 11 1 -0.000314386 0.000597474 0.004313592 12 1 0.004344343 0.007598237 -0.001381997 13 1 0.026393229 -0.004150133 -0.005991937 14 1 -0.010452847 0.003855096 0.015834496 15 1 0.005444445 -0.004093423 -0.005061145 16 1 -0.001116342 0.004068267 -0.001683203 ------------------------------------------------------------------- Cartesian Forces: Max 0.074699478 RMS 0.020149038 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.034848336 RMS 0.010095394 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 --- 0.00488 0.01010 0.01306 0.01641 0.01999 Eigenvalues --- 0.02137 0.02175 0.02213 0.02413 0.02788 Eigenvalues --- 0.02946 0.03327 0.03408 0.04280 0.06215 Eigenvalues --- 0.07148 0.09222 0.10502 0.10901 0.11085 Eigenvalues --- 0.11624 0.12104 0.13422 0.13645 0.15555 Eigenvalues --- 0.15987 0.16977 0.21388 0.36029 0.36030 Eigenvalues --- 0.36030 0.36033 0.36058 0.36058 0.36058 Eigenvalues --- 0.36064 0.36369 0.36371 0.41498 0.43763 Eigenvalues --- 0.46127 0.462871000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D25 D26 D24 D12 1 0.27543 0.26534 0.26283 0.23242 0.22970 D30 D22 D23 D28 D11 1 0.22752 0.22233 0.21982 0.21743 0.21741 QST in optimization variable space. Eigenvectors 1 and 8 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.04264 0.04264 -0.02352 0.02213 2 R2 -0.64350 -0.64350 0.00207 0.01010 3 R3 0.00172 0.00172 -0.01208 0.01306 4 R4 0.00156 0.00156 -0.00992 0.01641 5 R5 -0.04107 -0.04107 -0.00984 0.01999 6 R6 0.00008 0.00008 0.00316 0.02137 7 R7 0.64779 0.64779 -0.00428 0.02175 8 R8 -0.00176 -0.00176 0.00093 0.00488 9 R9 -0.00129 -0.00129 0.00002 0.02413 10 R10 -0.03784 -0.03784 0.00729 0.02788 11 R11 -0.00132 -0.00132 -0.00418 0.02946 12 R12 -0.00164 -0.00164 0.00548 0.03327 13 R13 0.03140 0.03140 -0.00174 0.03408 14 R14 0.00002 0.00002 -0.00140 0.04280 15 R15 0.00153 0.00153 -0.00620 0.06215 16 R16 0.00175 0.00175 -0.00992 0.07148 17 A1 0.09630 0.09630 0.00068 0.09222 18 A2 -0.01186 -0.01186 0.00325 0.10502 19 A3 -0.00717 -0.00717 -0.00484 0.10901 20 A4 -0.01913 -0.01913 0.01072 0.11085 21 A5 0.00866 0.00866 -0.00790 0.11624 22 A6 -0.01350 -0.01350 0.00291 0.12104 23 A7 -0.01178 -0.01178 -0.01398 0.13422 24 A8 0.00142 0.00142 -0.00684 0.13645 25 A9 0.01042 0.01042 0.00132 0.15555 26 A10 -0.07370 -0.07370 -0.00034 0.15987 27 A11 0.02279 0.02279 -0.00124 0.16977 28 A12 -0.00244 -0.00244 0.02536 0.21388 29 A13 0.01143 0.01143 -0.00051 0.36029 30 A14 -0.00412 -0.00412 -0.00260 0.36030 31 A15 0.00788 0.00788 -0.00011 0.36030 32 A16 -0.07578 -0.07578 -0.00629 0.36033 33 A17 0.00249 0.00249 -0.00099 0.36058 34 A18 0.02751 0.02751 -0.00232 0.36058 35 A19 0.00252 0.00252 -0.00033 0.36058 36 A20 -0.01027 -0.01027 0.00204 0.36064 37 A21 0.01236 0.01236 -0.00023 0.36369 38 A22 -0.00584 -0.00584 -0.00230 0.36371 39 A23 0.00193 0.00193 -0.00277 0.41498 40 A24 0.00622 0.00622 0.01500 0.43763 41 A25 0.08948 0.08948 0.00588 0.46127 42 A26 -0.00100 -0.00100 -0.00693 0.46287 43 A27 -0.02975 -0.02975 0.000001000.00000 44 A28 -0.01168 -0.01168 0.000001000.00000 45 A29 0.00593 0.00593 0.000001000.00000 46 A30 -0.01260 -0.01260 0.000001000.00000 47 D1 0.09156 0.09156 0.000001000.00000 48 D2 0.08933 0.08933 0.000001000.00000 49 D3 0.06042 0.06042 0.000001000.00000 50 D4 0.05819 0.05819 0.000001000.00000 51 D5 -0.00773 -0.00773 0.000001000.00000 52 D6 -0.00996 -0.00996 0.000001000.00000 53 D7 0.01392 0.01392 0.000001000.00000 54 D8 0.04814 0.04814 0.000001000.00000 55 D9 0.08259 0.08259 0.000001000.00000 56 D10 -0.08468 -0.08468 0.000001000.00000 57 D11 -0.05045 -0.05045 0.000001000.00000 58 D12 -0.01601 -0.01601 0.000001000.00000 59 D13 -0.02517 -0.02517 0.000001000.00000 60 D14 0.00905 0.00905 0.000001000.00000 61 D15 0.04350 0.04350 0.000001000.00000 62 D16 0.08395 0.08395 0.000001000.00000 63 D17 0.05828 0.05828 0.000001000.00000 64 D18 -0.01279 -0.01279 0.000001000.00000 65 D19 0.08599 0.08599 0.000001000.00000 66 D20 0.06032 0.06032 0.000001000.00000 67 D21 -0.01074 -0.01074 0.000001000.00000 68 D22 -0.00884 -0.00884 0.000001000.00000 69 D23 0.03561 0.03561 0.000001000.00000 70 D24 0.08423 0.08423 0.000001000.00000 71 D25 -0.08853 -0.08853 0.000001000.00000 72 D26 -0.04408 -0.04408 0.000001000.00000 73 D27 0.00454 0.00454 0.000001000.00000 74 D28 -0.04460 -0.04460 0.000001000.00000 75 D29 -0.00015 -0.00015 0.000001000.00000 76 D30 0.04847 0.04847 0.000001000.00000 77 D31 -0.06633 -0.06633 0.000001000.00000 78 D32 -0.07830 -0.07830 0.000001000.00000 79 D33 0.01977 0.01977 0.000001000.00000 80 D34 0.00779 0.00779 0.000001000.00000 81 D35 -0.03361 -0.03361 0.000001000.00000 82 D36 -0.04559 -0.04559 0.000001000.00000 83 D37 -0.08409 -0.08409 0.000001000.00000 84 D38 0.00832 0.00832 0.000001000.00000 85 D39 -0.07947 -0.07947 0.000001000.00000 86 D40 -0.07269 -0.07269 0.000001000.00000 87 D41 0.01973 0.01973 0.000001000.00000 88 D42 -0.06807 -0.06807 0.000001000.00000 RFO step: Lambda0=3.705797133D-02 Lambda=-2.06504966D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.194 Iteration 1 RMS(Cart)= 0.03778705 RMS(Int)= 0.00572136 Iteration 2 RMS(Cart)= 0.00861651 RMS(Int)= 0.00017223 Iteration 3 RMS(Cart)= 0.00001151 RMS(Int)= 0.00017203 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00017203 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67147 -0.02714 0.00000 0.00605 0.00605 2.67751 R2 6.39766 -0.01133 0.00000 -0.25585 -0.25588 6.14178 R3 2.04113 -0.00155 0.00000 0.00005 0.00005 2.04118 R4 2.03807 -0.00797 0.00000 -0.00144 -0.00144 2.03663 R5 2.60643 0.02495 0.00000 -0.00828 -0.00811 2.59832 R6 2.03306 -0.00422 0.00000 -0.00093 -0.00093 2.03213 R7 7.58906 -0.03485 0.00000 0.14015 0.14007 7.72914 R8 2.03968 0.00272 0.00000 -0.00002 -0.00002 2.03965 R9 2.03565 -0.00710 0.00000 -0.00213 -0.00213 2.03352 R10 2.59765 0.00104 0.00000 -0.01215 -0.01200 2.58565 R11 2.03640 -0.00555 0.00000 -0.00179 -0.00179 2.03461 R12 2.03665 -0.00336 0.00000 -0.00136 -0.00136 2.03529 R13 2.67044 -0.00594 0.00000 0.00755 0.00756 2.67799 R14 2.03456 -0.00108 0.00000 -0.00025 -0.00025 2.03431 R15 2.03868 -0.00699 0.00000 -0.00129 -0.00129 2.03739 R16 2.04031 -0.00316 0.00000 -0.00028 -0.00028 2.04004 A1 0.94645 -0.00954 0.00000 0.02491 0.02513 0.97158 A2 1.90718 0.01875 0.00000 0.01268 0.01301 1.92019 A3 2.16473 -0.01060 0.00000 -0.00705 -0.00730 2.15742 A4 2.33375 0.00784 0.00000 -0.00498 -0.00563 2.32812 A5 1.76745 -0.00598 0.00000 -0.00265 -0.00256 1.76489 A6 2.09174 -0.00383 0.00000 -0.00728 -0.00742 2.08432 A7 2.07399 0.03377 0.00000 0.01214 0.01215 2.08614 A8 2.10249 -0.01605 0.00000 -0.00720 -0.00722 2.09527 A9 2.10618 -0.01775 0.00000 -0.00523 -0.00525 2.10092 A10 0.91635 -0.00614 0.00000 -0.02358 -0.02346 0.89289 A11 1.89799 0.01543 0.00000 0.02192 0.02175 1.91974 A12 2.30158 -0.01964 0.00000 -0.01508 -0.01527 2.28630 A13 2.45241 -0.00118 0.00000 -0.00062 -0.00053 2.45188 A14 1.76792 -0.00597 0.00000 -0.00690 -0.00706 1.76086 A15 1.98340 0.00535 0.00000 0.00538 0.00538 1.98878 A16 0.87666 -0.00965 0.00000 -0.03180 -0.03128 0.84538 A17 1.69369 0.00047 0.00000 -0.00014 -0.00027 1.69342 A18 2.26444 0.00336 0.00000 0.01230 0.01197 2.27641 A19 2.19471 -0.00577 0.00000 -0.00368 -0.00399 2.19073 A20 2.05839 0.00605 0.00000 -0.00003 0.00016 2.05855 A21 2.02530 0.00007 0.00000 0.00547 0.00541 2.03071 A22 2.21828 0.01671 0.00000 -0.00122 -0.00094 2.21735 A23 2.02106 -0.00708 0.00000 0.00131 0.00120 2.02226 A24 2.01652 -0.00898 0.00000 0.00108 0.00089 2.01741 A25 1.15536 -0.00930 0.00000 0.02129 0.02136 1.17672 A26 1.68120 -0.00329 0.00000 0.00051 0.00096 1.68215 A27 2.18796 0.00936 0.00000 -0.00259 -0.00286 2.18510 A28 2.27388 -0.00947 0.00000 -0.01459 -0.01484 2.25904 A29 2.04597 0.00447 0.00000 0.00568 0.00561 2.05159 A30 1.93329 0.00501 0.00000 0.00157 0.00142 1.93471 D1 1.25158 -0.00875 0.00000 0.01240 0.01235 1.26392 D2 -1.85538 -0.00728 0.00000 0.02197 0.02187 -1.83351 D3 -2.75273 -0.00970 0.00000 -0.00592 -0.00569 -2.75842 D4 0.42350 -0.00823 0.00000 0.00365 0.00383 0.42733 D5 -0.12200 -0.00114 0.00000 -0.01054 -0.01047 -0.13248 D6 3.05423 0.00033 0.00000 -0.00096 -0.00095 3.05327 D7 3.00764 0.00729 0.00000 0.01024 0.01029 3.01793 D8 0.71320 0.01402 0.00000 0.03198 0.03199 0.74519 D9 -1.39994 0.00501 0.00000 0.03084 0.03081 -1.36913 D10 1.56318 -0.00644 0.00000 -0.04085 -0.04078 1.52241 D11 -0.73125 0.00030 0.00000 -0.01911 -0.01908 -0.75033 D12 -2.84440 -0.00871 0.00000 -0.02025 -0.02025 -2.86465 D13 -1.11065 0.00071 0.00000 -0.00281 -0.00274 -1.11339 D14 2.87810 0.00744 0.00000 0.01893 0.01896 2.89706 D15 0.76495 -0.00157 0.00000 0.01779 0.01779 0.78274 D16 -1.17099 -0.00401 0.00000 0.03402 0.03388 -1.13711 D17 2.66748 0.00735 0.00000 0.04301 0.04297 2.71045 D18 0.03561 0.00055 0.00000 0.00979 0.00991 0.04553 D19 1.93589 -0.00544 0.00000 0.02439 0.02429 1.96017 D20 -0.50883 0.00592 0.00000 0.03337 0.03338 -0.47545 D21 -3.14069 -0.00089 0.00000 0.00015 0.00033 -3.14037 D22 -3.00838 -0.01378 0.00000 -0.01902 -0.01906 -3.02744 D23 -0.71267 -0.01693 0.00000 -0.00590 -0.00561 -0.71828 D24 1.60316 -0.01309 0.00000 0.01419 0.01433 1.61749 D25 -1.73614 0.00865 0.00000 -0.01075 -0.01089 -1.74703 D26 0.55957 0.00551 0.00000 0.00237 0.00256 0.56213 D27 2.87539 0.00934 0.00000 0.02246 0.02250 2.89790 D28 0.92208 0.00449 0.00000 -0.01609 -0.01640 0.90568 D29 -3.06539 0.00135 0.00000 -0.00298 -0.00295 -3.06835 D30 -0.74957 0.00518 0.00000 0.01711 0.01699 -0.73258 D31 0.96126 -0.00081 0.00000 -0.02830 -0.02852 0.93275 D32 -1.91844 -0.00214 0.00000 -0.03396 -0.03418 -1.95262 D33 -0.19516 0.00243 0.00000 0.00409 0.00391 -0.19125 D34 -3.07486 0.00110 0.00000 -0.00156 -0.00175 -3.07661 D35 3.05586 -0.00165 0.00000 -0.01638 -0.01627 3.03959 D36 0.17616 -0.00297 0.00000 -0.02203 -0.02194 0.15422 D37 -1.14541 0.00827 0.00000 -0.02149 -0.02154 -1.16695 D38 0.20765 0.00055 0.00000 0.00915 0.00895 0.21660 D39 3.06132 0.00173 0.00000 -0.02460 -0.02471 3.03661 D40 1.73488 0.00983 0.00000 -0.01582 -0.01585 1.71903 D41 3.08794 0.00211 0.00000 0.01482 0.01464 3.10258 D42 -0.34158 0.00328 0.00000 -0.01893 -0.01902 -0.36059 Item Value Threshold Converged? Maximum Force 0.034848 0.000450 NO RMS Force 0.010095 0.000300 NO Maximum Displacement 0.151485 0.001800 NO RMS Displacement 0.044453 0.001200 NO Predicted change in Energy= 6.079429D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.122282 1.662190 0.716297 2 6 0 -4.538103 2.345074 -0.379126 3 6 0 -3.892437 1.627749 -1.358466 4 6 0 -2.894773 2.059437 2.584515 5 6 0 -2.239180 1.462594 1.542338 6 6 0 -1.922973 2.042248 0.288431 7 1 0 -5.888490 2.275048 1.168011 8 1 0 -4.565519 3.419280 -0.420604 9 1 0 -2.151754 0.390908 1.594457 10 1 0 -1.965013 3.074835 -0.018792 11 1 0 -1.312817 1.464300 -0.389133 12 1 0 -5.197608 0.588901 0.778701 13 1 0 -3.891319 2.184118 -2.283356 14 1 0 -3.761322 0.567367 -1.486430 15 1 0 -3.119544 3.109452 2.663033 16 1 0 -3.143586 1.452115 3.438475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.416879 0.000000 3 C 2.412125 1.374972 0.000000 4 C 2.934253 3.400778 4.090084 0.000000 5 C 3.005739 3.123435 3.342933 1.368268 0.000000 6 C 3.250091 2.715924 2.600551 2.493329 1.417134 7 H 1.080146 2.054770 3.284252 3.318933 3.757349 8 H 2.165616 1.075356 2.131246 3.697473 3.618510 9 H 3.348337 3.661756 3.644106 2.077566 1.076509 10 H 3.536138 2.698738 2.757489 2.944944 2.260888 11 H 3.971544 3.343402 2.760572 3.420432 2.142133 12 H 1.077737 2.204461 2.711117 3.275132 3.177857 13 H 3.284144 2.017506 1.079338 4.970395 4.229196 14 H 2.811202 2.233775 1.076092 4.421512 3.505964 15 H 3.145681 3.442574 4.354912 1.076670 2.177875 16 H 3.371887 4.161265 4.858216 1.077031 2.100808 6 7 8 9 10 6 C 0.000000 7 H 4.068560 0.000000 8 H 3.063004 2.362883 0.000000 9 H 2.117775 4.206547 4.365520 0.000000 10 H 1.078142 4.176342 2.653813 3.137023 0.000000 11 H 1.079541 4.900898 3.795129 2.406370 1.776608 12 H 3.616049 1.863323 3.138297 3.159412 4.155181 13 H 3.241698 3.988596 2.334527 4.612931 3.103592 14 H 2.950412 3.806189 3.148987 3.480476 3.415857 15 H 2.865212 3.255516 3.419891 3.077166 2.919987 16 H 3.429421 3.656054 4.558960 2.347401 3.996867 11 12 13 14 15 11 H 0.000000 12 H 4.149910 0.000000 13 H 3.279465 3.691518 0.000000 14 H 2.829085 2.682200 1.807173 0.000000 15 H 3.909796 3.771237 5.091036 4.908371 0.000000 16 H 4.242929 3.469660 5.816725 5.041732 1.829933 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.793916 1.471658 -0.266646 2 6 0 1.389991 0.398679 0.441138 3 6 0 1.827915 -0.707528 -0.248120 4 6 0 -1.991224 0.682070 0.212300 5 6 0 -1.504346 -0.463405 -0.356026 6 6 0 -0.629273 -1.406253 0.238578 7 1 0 0.858895 2.379605 0.314839 8 1 0 1.460828 0.434367 1.513564 9 1 0 -1.617452 -0.542805 -1.423628 10 1 0 -0.330650 -1.508252 1.269505 11 1 0 -0.419121 -2.309811 -0.313534 12 1 0 0.763081 1.532844 -1.342203 13 1 0 2.605457 -1.206256 0.310154 14 1 0 1.840030 -0.923328 -1.302282 15 1 0 -1.910255 0.947535 1.252584 16 1 0 -2.572686 1.344774 -0.406343 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8073983 2.5822299 1.9113073 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.3368741959 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.20D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Computational\Tutorial\Chair Boat\boat_ts_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999279 0.002184 -0.000592 -0.037893 Ang= 4.35 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723618. 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) = -231.530053385 A.U. after 13 cycles NFock= 13 Conv=0.80D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002910143 0.055573115 -0.025758981 2 6 -0.031743033 -0.069163153 0.053923391 3 6 0.023974481 0.030399125 -0.008728967 4 6 -0.012375051 -0.010907976 -0.018747100 5 6 -0.012233200 0.020235280 -0.021492370 6 6 0.005689233 -0.018648442 -0.020725984 7 1 0.004129775 -0.011286743 0.017667352 8 1 -0.006440051 -0.003801712 -0.004433487 9 1 0.008884649 0.001728525 0.001735202 10 1 -0.001211902 -0.001421782 0.018144159 11 1 0.000761456 0.000664486 0.005177537 12 1 0.004194089 0.006620635 -0.001304990 13 1 0.024915848 -0.003983068 -0.004671969 14 1 -0.009662021 0.003208578 0.014479393 15 1 0.004840786 -0.003534732 -0.004535710 16 1 -0.000814917 0.004317865 -0.000727475 ------------------------------------------------------------------- Cartesian Forces: Max 0.069163153 RMS 0.019673131 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.036151194 RMS 0.009804540 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 --- 0.00400 0.00730 0.01012 0.01562 0.02112 Eigenvalues --- 0.02135 0.02171 0.02296 0.02516 0.02730 Eigenvalues --- 0.02885 0.03396 0.03580 0.04510 0.06230 Eigenvalues --- 0.07210 0.09251 0.10484 0.10922 0.11163 Eigenvalues --- 0.11488 0.12120 0.13545 0.13733 0.15575 Eigenvalues --- 0.15980 0.17100 0.21291 0.36029 0.36030 Eigenvalues --- 0.36030 0.36034 0.36058 0.36058 0.36059 Eigenvalues --- 0.36066 0.36369 0.36371 0.41319 0.44105 Eigenvalues --- 0.46144 0.463101000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D24 D27 D9 D22 1 0.43833 0.23439 0.21872 0.21757 0.21502 D8 D30 D23 D25 D7 1 0.21405 0.21058 0.20396 0.19935 0.19349 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04185 -0.00178 -0.01682 0.00400 2 R2 -0.63799 -0.03452 -0.03241 0.00730 3 R3 0.00175 -0.00097 0.00367 0.01012 4 R4 0.00170 0.00118 0.01176 0.01562 5 R5 -0.04042 -0.00326 -0.01770 0.02112 6 R6 0.00015 0.00100 0.00801 0.02135 7 R7 0.64961 0.43833 -0.00984 0.02171 8 R8 -0.00180 -0.00190 -0.00164 0.02296 9 R9 -0.00115 0.00056 0.00120 0.02516 10 R10 -0.03770 0.00472 0.01230 0.02730 11 R11 -0.00121 0.00020 -0.01029 0.02885 12 R12 -0.00157 0.00006 0.00950 0.03396 13 R13 0.03072 0.00367 -0.00730 0.03580 14 R14 0.00004 0.00026 -0.01262 0.04510 15 R15 0.00166 0.00008 -0.00627 0.06230 16 R16 0.00180 -0.00036 -0.01624 0.07210 17 A1 0.10058 0.05515 0.00488 0.09251 18 A2 -0.01084 -0.00172 0.00042 0.10484 19 A3 -0.00785 -0.00910 -0.01121 0.10922 20 A4 -0.02215 -0.02288 -0.01565 0.11163 21 A5 0.00977 0.01298 -0.01409 0.11488 22 A6 -0.01514 -0.00771 0.00306 0.12120 23 A7 -0.01431 -0.00463 -0.03000 0.13545 24 A8 0.00291 0.00027 0.00546 0.13733 25 A9 0.01153 0.00535 0.00348 0.15575 26 A10 -0.07177 -0.01147 -0.00073 0.15980 27 A11 0.02157 0.00529 0.00193 0.17100 28 A12 -0.00371 0.00250 0.04505 0.21291 29 A13 0.01136 0.00738 -0.00206 0.36029 30 A14 -0.00509 -0.01522 -0.00441 0.36030 31 A15 0.00840 0.00540 0.00216 0.36030 32 A16 -0.07185 -0.01969 -0.01079 0.36034 33 A17 0.00214 0.01581 -0.00165 0.36058 34 A18 0.02799 -0.00138 0.00057 0.36058 35 A19 0.00164 -0.00437 -0.00480 0.36059 36 A20 -0.01012 -0.00315 0.00295 0.36066 37 A21 0.01185 0.00684 -0.00043 0.36369 38 A22 -0.00872 0.00381 -0.00379 0.36371 39 A23 0.00412 0.00168 -0.00747 0.41319 40 A24 0.00758 0.00412 0.03919 0.44105 41 A25 0.09165 0.03703 0.01479 0.46144 42 A26 0.00191 -0.00597 -0.00705 0.46310 43 A27 -0.03084 0.01640 0.000001000.00000 44 A28 -0.01333 -0.01420 0.000001000.00000 45 A29 0.00375 0.00404 0.000001000.00000 46 A30 -0.01219 -0.00545 0.000001000.00000 47 D1 0.09459 0.13588 0.000001000.00000 48 D2 0.09078 0.11022 0.000001000.00000 49 D3 0.06485 0.10406 0.000001000.00000 50 D4 0.06104 0.07840 0.000001000.00000 51 D5 -0.00591 0.06584 0.000001000.00000 52 D6 -0.00972 0.04018 0.000001000.00000 53 D7 0.01520 0.19349 0.000001000.00000 54 D8 0.04956 0.21405 0.000001000.00000 55 D9 0.08142 0.21757 0.000001000.00000 56 D10 -0.08507 0.12375 0.000001000.00000 57 D11 -0.05071 0.14432 0.000001000.00000 58 D12 -0.01885 0.14784 0.000001000.00000 59 D13 -0.02264 0.16160 0.000001000.00000 60 D14 0.01172 0.18216 0.000001000.00000 61 D15 0.04358 0.18569 0.000001000.00000 62 D16 0.08256 0.08513 0.000001000.00000 63 D17 0.05738 0.07515 0.000001000.00000 64 D18 -0.01309 0.04005 0.000001000.00000 65 D19 0.08616 0.11074 0.000001000.00000 66 D20 0.06098 0.10076 0.000001000.00000 67 D21 -0.00949 0.06567 0.000001000.00000 68 D22 -0.00980 0.21502 0.000001000.00000 69 D23 0.03631 0.20396 0.000001000.00000 70 D24 0.08625 0.23439 0.000001000.00000 71 D25 -0.08885 0.19935 0.000001000.00000 72 D26 -0.04274 0.18829 0.000001000.00000 73 D27 0.00720 0.21872 0.000001000.00000 74 D28 -0.04712 0.19120 0.000001000.00000 75 D29 -0.00101 0.18015 0.000001000.00000 76 D30 0.04893 0.21058 0.000001000.00000 77 D31 -0.06427 0.09587 0.000001000.00000 78 D32 -0.07992 0.04909 0.000001000.00000 79 D33 0.02142 0.08545 0.000001000.00000 80 D34 0.00577 0.03867 0.000001000.00000 81 D35 -0.02601 0.09450 0.000001000.00000 82 D36 -0.04166 0.04771 0.000001000.00000 83 D37 -0.08898 0.00241 0.000001000.00000 84 D38 0.00538 0.03608 0.000001000.00000 85 D39 -0.08651 -0.02911 0.000001000.00000 86 D40 -0.07379 0.04878 0.000001000.00000 87 D41 0.02057 0.08245 0.000001000.00000 88 D42 -0.07133 0.01726 0.000001000.00000 RFO step: Lambda0=1.893709620D-02 Lambda=-5.45857480D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.867 Iteration 1 RMS(Cart)= 0.11109814 RMS(Int)= 0.03209935 Iteration 2 RMS(Cart)= 0.03565037 RMS(Int)= 0.00232840 Iteration 3 RMS(Cart)= 0.00092592 RMS(Int)= 0.00218123 Iteration 4 RMS(Cart)= 0.00000197 RMS(Int)= 0.00218123 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00218123 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67751 -0.03262 0.00000 -0.06207 -0.05747 2.62005 R2 6.14178 -0.00295 0.00000 -0.04326 -0.04579 6.09599 R3 2.04118 -0.00194 0.00000 -0.00453 -0.00453 2.03665 R4 2.03663 -0.00696 0.00000 -0.01391 -0.01391 2.02272 R5 2.59832 0.02624 0.00000 0.04361 0.04580 2.64412 R6 2.03213 -0.00346 0.00000 -0.00663 -0.00663 2.02550 R7 7.72914 -0.03615 0.00000 0.03151 0.02859 7.75773 R8 2.03965 0.00198 0.00000 0.00313 0.00313 2.04279 R9 2.03352 -0.00606 0.00000 -0.01231 -0.01231 2.02121 R10 2.58565 0.00715 0.00000 0.01270 0.01577 2.60142 R11 2.03461 -0.00479 0.00000 -0.00987 -0.00987 2.02474 R12 2.03529 -0.00282 0.00000 -0.00586 -0.00586 2.02943 R13 2.67799 -0.00926 0.00000 -0.01931 -0.01473 2.66327 R14 2.03431 -0.00092 0.00000 -0.00182 -0.00182 2.03248 R15 2.03739 -0.00648 0.00000 -0.01349 -0.01349 2.02391 R16 2.04004 -0.00318 0.00000 -0.00674 -0.00674 2.03329 A1 0.97158 -0.00750 0.00000 -0.00734 -0.00125 0.97033 A2 1.92019 0.01641 0.00000 0.10147 0.09933 2.01952 A3 2.15742 -0.00962 0.00000 -0.04695 -0.04695 2.11048 A4 2.32812 0.00785 0.00000 -0.00494 -0.00727 2.32085 A5 1.76489 -0.00689 0.00000 -0.01729 -0.02042 1.74447 A6 2.08432 -0.00300 0.00000 -0.02426 -0.02492 2.05940 A7 2.08614 0.02954 0.00000 0.10988 0.11277 2.19892 A8 2.09527 -0.01397 0.00000 -0.05341 -0.05476 2.04050 A9 2.10092 -0.01562 0.00000 -0.05678 -0.05827 2.04265 A10 0.89289 -0.00583 0.00000 0.00120 0.00265 0.89554 A11 1.91974 0.01391 0.00000 0.08419 0.08601 2.00575 A12 2.28630 -0.01794 0.00000 -0.09002 -0.09036 2.19595 A13 2.45188 -0.00170 0.00000 -0.01234 -0.01701 2.43487 A14 1.76086 -0.00532 0.00000 -0.05164 -0.05151 1.70935 A15 1.98878 0.00522 0.00000 0.02528 0.02394 2.01272 A16 0.84538 -0.00703 0.00000 -0.04380 -0.03939 0.80599 A17 1.69342 0.00059 0.00000 0.01131 0.01059 1.70401 A18 2.27641 0.00205 0.00000 0.01093 0.00851 2.28492 A19 2.19073 -0.00523 0.00000 -0.03261 -0.03135 2.15938 A20 2.05855 0.00530 0.00000 0.01998 0.01802 2.07657 A21 2.03071 0.00009 0.00000 0.01209 0.01259 2.04330 A22 2.21735 0.01444 0.00000 0.02469 0.02716 2.24450 A23 2.02226 -0.00600 0.00000 -0.00156 -0.00379 2.01847 A24 2.01741 -0.00773 0.00000 -0.00937 -0.01117 2.00625 A25 1.17672 -0.00991 0.00000 -0.02302 -0.01513 1.16159 A26 1.68215 -0.00339 0.00000 -0.00997 -0.01408 1.66807 A27 2.18510 0.01099 0.00000 0.06696 0.06404 2.24915 A28 2.25904 -0.00885 0.00000 -0.07510 -0.07542 2.18363 A29 2.05159 0.00424 0.00000 0.02574 0.02246 2.07405 A30 1.93471 0.00449 0.00000 0.03021 0.02982 1.96453 D1 1.26392 -0.00993 0.00000 0.05916 0.05875 1.32267 D2 -1.83351 -0.00815 0.00000 0.06855 0.06705 -1.76646 D3 -2.75842 -0.00930 0.00000 -0.00551 -0.00363 -2.76205 D4 0.42733 -0.00752 0.00000 0.00388 0.00467 0.43200 D5 -0.13248 -0.00179 0.00000 0.05198 0.05120 -0.08128 D6 3.05327 -0.00001 0.00000 0.06137 0.05950 3.11277 D7 3.01793 0.00672 0.00000 0.26654 0.26541 -2.99985 D8 0.74519 0.01291 0.00000 0.34011 0.33926 1.08445 D9 -1.36913 0.00378 0.00000 0.27110 0.27174 -1.09738 D10 1.52241 -0.00562 0.00000 0.11082 0.10947 1.63188 D11 -0.75033 0.00058 0.00000 0.18439 0.18332 -0.56702 D12 -2.86465 -0.00856 0.00000 0.11538 0.11580 -2.74885 D13 -1.11339 0.00123 0.00000 0.22227 0.22206 -0.89133 D14 2.89706 0.00742 0.00000 0.29584 0.29590 -3.09022 D15 0.78274 -0.00171 0.00000 0.22683 0.22839 1.01113 D16 -1.13711 -0.00408 0.00000 0.09075 0.08806 -1.04905 D17 2.71045 0.00728 0.00000 0.17631 0.17434 2.88479 D18 0.04553 0.00091 0.00000 0.10938 0.10820 0.15373 D19 1.96017 -0.00582 0.00000 0.08144 0.07985 2.04003 D20 -0.47545 0.00554 0.00000 0.16699 0.16613 -0.30932 D21 -3.14037 -0.00083 0.00000 0.10007 0.09999 -3.04037 D22 -3.02744 -0.01179 0.00000 0.16738 0.16799 -2.85945 D23 -0.71828 -0.01567 0.00000 0.13480 0.13425 -0.58403 D24 1.61749 -0.01274 0.00000 0.18017 0.17857 1.79606 D25 -1.74703 0.00898 0.00000 0.35064 0.35160 -1.39543 D26 0.56213 0.00511 0.00000 0.31806 0.31786 0.87999 D27 2.89790 0.00804 0.00000 0.36344 0.36218 -3.02311 D28 0.90568 0.00502 0.00000 0.24423 0.24580 1.15148 D29 -3.06835 0.00114 0.00000 0.21166 0.21206 -2.85628 D30 -0.73258 0.00407 0.00000 0.25703 0.25638 -0.47619 D31 0.93275 0.00205 0.00000 0.10368 0.10851 1.04126 D32 -1.95262 0.00015 0.00000 0.03926 0.04183 -1.91079 D33 -0.19125 0.00262 0.00000 0.09329 0.09432 -0.09692 D34 -3.07661 0.00072 0.00000 0.02888 0.02764 -3.04897 D35 3.03959 0.00037 0.00000 0.10005 0.10323 -3.14037 D36 0.15422 -0.00154 0.00000 0.03564 0.03655 0.19077 D37 -1.16695 0.00930 0.00000 0.05641 0.05468 -1.11226 D38 0.21660 0.00054 0.00000 0.06467 0.06549 0.28209 D39 3.03661 0.00114 0.00000 -0.00694 -0.00933 3.02729 D40 1.71903 0.01141 0.00000 0.12164 0.12186 1.84089 D41 3.10258 0.00265 0.00000 0.12990 0.13266 -3.04794 D42 -0.36059 0.00325 0.00000 0.05829 0.05785 -0.30275 Item Value Threshold Converged? Maximum Force 0.036151 0.000450 NO RMS Force 0.009805 0.000300 NO Maximum Displacement 0.345325 0.001800 NO RMS Displacement 0.133237 0.001200 NO Predicted change in Energy=-2.014470D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.113681 1.812619 0.757249 2 6 0 -4.540406 2.290563 -0.411178 3 6 0 -3.900703 1.519867 -1.388210 4 6 0 -2.939647 1.945661 2.580146 5 6 0 -2.262190 1.467337 1.481366 6 6 0 -1.939309 2.140276 0.285899 7 1 0 -5.859218 2.448303 1.206277 8 1 0 -4.548846 3.352461 -0.556630 9 1 0 -2.096105 0.404853 1.462994 10 1 0 -1.963254 3.202498 0.151130 11 1 0 -1.309051 1.647038 -0.433274 12 1 0 -5.163745 0.761973 0.955587 13 1 0 -3.739664 2.022522 -2.331586 14 1 0 -3.883629 0.451260 -1.430507 15 1 0 -3.246244 2.966178 2.692114 16 1 0 -3.101027 1.292208 3.416973 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386468 0.000000 3 C 2.481938 1.399209 0.000000 4 C 2.840260 3.410192 4.105214 0.000000 5 C 2.962190 3.074036 3.304838 1.376611 0.000000 6 C 3.225859 2.697075 2.652285 2.510402 1.409340 7 H 1.077750 2.092918 3.380701 3.265588 3.738527 8 H 2.101530 1.071846 2.114241 3.795784 3.596654 9 H 3.403770 3.611514 3.553758 2.081750 1.075544 10 H 3.496332 2.790973 2.992411 2.903980 2.206734 11 H 3.989984 3.294885 2.764911 3.439290 2.146302 12 H 1.070375 2.143172 2.768224 2.997820 3.031997 13 H 3.387164 2.097856 1.080996 4.977052 4.126713 14 H 2.855276 2.203048 1.069579 4.382884 3.484320 15 H 2.926042 3.429538 4.378262 1.071446 2.163515 16 H 3.375757 4.209901 4.876587 1.073929 2.116812 6 7 8 9 10 6 C 0.000000 7 H 4.038275 0.000000 8 H 2.998155 2.375377 0.000000 9 H 2.102815 4.289827 4.333961 0.000000 10 H 1.071006 4.106176 2.684903 3.092807 0.000000 11 H 1.075973 4.902466 3.663326 2.399647 1.785768 12 H 3.570041 1.841260 3.061949 3.129763 4.104444 13 H 3.179052 4.146115 2.360928 4.440380 3.272897 14 H 3.095029 3.852760 3.102118 3.401433 3.709276 15 H 2.860081 3.050170 3.521409 3.064955 2.856311 16 H 3.445640 3.719052 4.704290 2.369664 3.950882 11 12 13 14 15 11 H 0.000000 12 H 4.191770 0.000000 13 H 3.106840 3.797696 0.000000 14 H 3.008789 2.725561 1.817012 0.000000 15 H 3.906520 3.398655 5.135320 4.871044 0.000000 16 H 4.261629 3.254900 5.829850 4.981739 1.829942 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.698430 1.511175 -0.129889 2 6 0 1.391737 0.425729 0.383361 3 6 0 1.862912 -0.669681 -0.348662 4 6 0 -1.998843 0.650335 0.095396 5 6 0 -1.438914 -0.528769 -0.341928 6 6 0 -0.585585 -1.408272 0.354164 7 1 0 0.727791 2.408826 0.465852 8 1 0 1.540417 0.402808 1.444598 9 1 0 -1.532849 -0.726363 -1.394985 10 1 0 -0.437689 -1.412384 1.414901 11 1 0 -0.322120 -2.345990 -0.102989 12 1 0 0.536350 1.612212 -1.183086 13 1 0 2.585632 -1.285743 0.167765 14 1 0 1.868411 -0.754341 -1.414871 15 1 0 -1.910174 1.014664 1.099088 16 1 0 -2.634195 1.203212 -0.570922 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7585422 2.6266933 1.9208462 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.7408257611 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.19D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Computational\Tutorial\Chair Boat\boat_ts_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999873 0.003116 -0.000390 -0.015602 Ang= 1.82 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723632. 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) = -231.546255369 A.U. after 15 cycles NFock= 15 Conv=0.20D-08 -V/T= 2.0033 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003144908 0.013078758 -0.018673308 2 6 -0.017094509 -0.029131226 0.017426044 3 6 0.012342397 0.034462264 0.021901876 4 6 -0.006882952 -0.003764186 -0.033087309 5 6 -0.004641551 0.011172693 -0.008969464 6 6 0.003096865 -0.021397609 -0.009670912 7 1 0.007856527 -0.003068749 0.010835753 8 1 -0.004479145 0.001753580 -0.005418596 9 1 0.006691616 0.000227832 0.002464189 10 1 -0.007350472 0.001199556 0.006491472 11 1 0.001812128 -0.000940262 0.005209609 12 1 -0.001374488 -0.000434453 0.000171601 13 1 0.012021730 -0.004288661 0.004281814 14 1 -0.000850775 -0.001144387 0.008994720 15 1 0.005970360 0.001112869 -0.000583182 16 1 -0.003972822 0.001161980 -0.001374308 ------------------------------------------------------------------- Cartesian Forces: Max 0.034462264 RMS 0.011620165 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.037201970 RMS 0.005931982 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 --- 0.00591 0.00724 0.01072 0.01777 0.02121 Eigenvalues --- 0.02148 0.02182 0.02337 0.02480 0.02769 Eigenvalues --- 0.02844 0.03366 0.03656 0.04307 0.05970 Eigenvalues --- 0.07244 0.08915 0.10270 0.10682 0.11071 Eigenvalues --- 0.11173 0.12209 0.13535 0.13850 0.15776 Eigenvalues --- 0.15987 0.17413 0.21306 0.36029 0.36030 Eigenvalues --- 0.36030 0.36039 0.36058 0.36058 0.36059 Eigenvalues --- 0.36098 0.36369 0.36385 0.41292 0.44191 Eigenvalues --- 0.46273 0.463911000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D26 D25 D30 D24 1 0.38581 0.34507 0.29731 0.28295 0.27113 D29 D23 D12 R7 D28 1 0.24220 0.23039 0.21577 -0.20925 0.19445 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04066 -0.00469 0.00435 0.00591 2 R2 -0.63912 -0.07649 -0.03730 0.00724 3 R3 0.00199 -0.00424 -0.01149 0.01072 4 R4 0.00246 0.00412 -0.01264 0.01777 5 R5 -0.04642 -0.01308 0.00911 0.02121 6 R6 0.00051 0.00627 -0.00381 0.02148 7 R7 0.65229 -0.20925 -0.00311 0.02182 8 R8 -0.00197 -0.00832 0.00761 0.02337 9 R9 -0.00049 0.00425 -0.00279 0.02480 10 R10 -0.03757 0.00184 0.00295 0.02769 11 R11 -0.00068 0.00084 0.01135 0.02844 12 R12 -0.00126 -0.00097 0.00354 0.03366 13 R13 0.03633 -0.01257 0.00203 0.03656 14 R14 0.00014 0.00181 0.00372 0.04307 15 R15 0.00240 0.00401 -0.01003 0.05970 16 R16 0.00217 -0.00229 -0.00362 0.07244 17 A1 0.10540 -0.04847 0.00457 0.08915 18 A2 -0.01238 -0.02962 0.00102 0.10270 19 A3 -0.00448 0.02504 -0.00840 0.10682 20 A4 -0.02531 0.00171 0.00721 0.11071 21 A5 0.00805 0.02012 0.00953 0.11173 22 A6 -0.01474 0.01005 -0.00409 0.12209 23 A7 -0.01103 -0.01949 -0.01299 0.13535 24 A8 0.00149 0.02000 -0.00339 0.13850 25 A9 0.00972 0.00011 -0.00168 0.15776 26 A10 -0.07446 0.03280 -0.00331 0.15987 27 A11 0.00932 0.03069 -0.00123 0.17413 28 A12 0.00370 -0.02146 0.01252 0.21306 29 A13 0.01360 -0.01933 -0.00103 0.36029 30 A14 -0.00209 -0.03638 0.00041 0.36030 31 A15 0.00958 0.00756 0.00035 0.36030 32 A16 -0.06841 -0.00699 -0.00202 0.36039 33 A17 0.00015 0.00501 -0.00204 0.36058 34 A18 0.02572 0.00996 -0.00013 0.36058 35 A19 0.00158 0.03211 -0.00013 0.36059 36 A20 -0.00869 -0.04588 -0.00421 0.36098 37 A21 0.01071 0.01321 0.00011 0.36369 38 A22 -0.02304 0.02054 0.00291 0.36385 39 A23 0.01222 -0.01152 -0.01370 0.41292 40 A24 0.01237 -0.00808 0.00749 0.44191 41 A25 0.09014 0.02761 0.00044 0.46273 42 A26 0.00808 -0.07536 0.00749 0.46391 43 A27 -0.03211 0.03330 0.000001000.00000 44 A28 -0.01184 -0.00619 0.000001000.00000 45 A29 0.00054 0.02228 0.000001000.00000 46 A30 -0.01515 -0.00589 0.000001000.00000 47 D1 0.08181 0.03107 0.000001000.00000 48 D2 0.07716 0.01624 0.000001000.00000 49 D3 0.06751 0.04311 0.000001000.00000 50 D4 0.06286 0.02828 0.000001000.00000 51 D5 -0.00929 0.05762 0.000001000.00000 52 D6 -0.01394 0.04278 0.000001000.00000 53 D7 -0.00428 0.08547 0.000001000.00000 54 D8 0.03011 0.06264 0.000001000.00000 55 D9 0.06560 0.12775 0.000001000.00000 56 D10 -0.09392 0.17349 0.000001000.00000 57 D11 -0.05953 0.15066 0.000001000.00000 58 D12 -0.02404 0.21577 0.000001000.00000 59 D13 -0.03688 0.11220 0.000001000.00000 60 D14 -0.00249 0.08937 0.000001000.00000 61 D15 0.03300 0.15448 0.000001000.00000 62 D16 0.06886 0.02803 0.000001000.00000 63 D17 0.04732 0.07790 0.000001000.00000 64 D18 -0.01943 0.02691 0.000001000.00000 65 D19 0.07329 0.04342 0.000001000.00000 66 D20 0.05175 0.09329 0.000001000.00000 67 D21 -0.01500 0.04229 0.000001000.00000 68 D22 -0.01479 0.18263 0.000001000.00000 69 D23 0.03123 0.23039 0.000001000.00000 70 D24 0.07828 0.27113 0.000001000.00000 71 D25 -0.10478 0.29731 0.000001000.00000 72 D26 -0.05876 0.34507 0.000001000.00000 73 D27 -0.01171 0.38581 0.000001000.00000 74 D28 -0.05859 0.19445 0.000001000.00000 75 D29 -0.01257 0.24220 0.000001000.00000 76 D30 0.03448 0.28295 0.000001000.00000 77 D31 -0.06727 0.01017 0.000001000.00000 78 D32 -0.07955 0.00522 0.000001000.00000 79 D33 0.01522 0.05314 0.000001000.00000 80 D34 0.00294 0.04818 0.000001000.00000 81 D35 -0.03011 0.05958 0.000001000.00000 82 D36 -0.04239 0.05462 0.000001000.00000 83 D37 -0.08945 0.09197 0.000001000.00000 84 D38 -0.00051 0.01581 0.000001000.00000 85 D39 -0.08619 0.04680 0.000001000.00000 86 D40 -0.07722 0.09656 0.000001000.00000 87 D41 0.01171 0.02040 0.000001000.00000 88 D42 -0.07396 0.05138 0.000001000.00000 RFO step: Lambda0=8.213670947D-03 Lambda=-4.29481746D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.627 Iteration 1 RMS(Cart)= 0.10333704 RMS(Int)= 0.05037659 Iteration 2 RMS(Cart)= 0.05345868 RMS(Int)= 0.00253790 Iteration 3 RMS(Cart)= 0.00194601 RMS(Int)= 0.00177063 Iteration 4 RMS(Cart)= 0.00000518 RMS(Int)= 0.00177062 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00177062 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62005 -0.01111 0.00000 -0.01045 -0.00770 2.61234 R2 6.09599 -0.00047 0.00000 0.10030 0.09761 6.19360 R3 2.03665 -0.00273 0.00000 0.00191 0.00191 2.03856 R4 2.02272 0.00052 0.00000 -0.00538 -0.00538 2.01734 R5 2.64412 -0.00389 0.00000 0.01337 0.01665 2.66078 R6 2.02550 0.00251 0.00000 -0.00491 -0.00491 2.02058 R7 7.75773 -0.03720 0.00000 -0.18681 -0.18872 7.56901 R8 2.04279 -0.00394 0.00000 0.00593 0.00593 2.04872 R9 2.02121 0.00077 0.00000 -0.00468 -0.00468 2.01653 R10 2.60142 0.00238 0.00000 -0.00564 -0.00240 2.59902 R11 2.02474 -0.00071 0.00000 -0.00235 -0.00235 2.02239 R12 2.02943 -0.00118 0.00000 -0.00066 -0.00066 2.02877 R13 2.66327 -0.01153 0.00000 -0.00388 -0.00133 2.66194 R14 2.03248 0.00077 0.00000 -0.00138 -0.00138 2.03111 R15 2.02391 0.00054 0.00000 -0.00442 -0.00442 2.01949 R16 2.03329 -0.00199 0.00000 0.00012 0.00012 2.03342 A1 0.97033 -0.00461 0.00000 -0.00638 -0.00292 0.96741 A2 2.01952 0.00471 0.00000 0.06948 0.06760 2.08711 A3 2.11048 -0.00032 0.00000 -0.02148 -0.02215 2.08832 A4 2.32085 0.00236 0.00000 0.00705 0.00509 2.32594 A5 1.74447 -0.00226 0.00000 -0.03665 -0.03814 1.70633 A6 2.05940 -0.00155 0.00000 -0.01790 -0.01866 2.04074 A7 2.19892 0.00924 0.00000 0.05008 0.05365 2.25257 A8 2.04050 -0.00208 0.00000 -0.02934 -0.03148 2.00902 A9 2.04265 -0.00724 0.00000 -0.02284 -0.02508 2.01757 A10 0.89554 0.00151 0.00000 -0.00990 -0.00519 0.89035 A11 2.00575 0.00479 0.00000 -0.00177 -0.00499 2.00076 A12 2.19595 -0.00922 0.00000 -0.01427 -0.01347 2.18247 A13 2.43487 -0.00292 0.00000 0.00108 0.00000 2.43487 A14 1.70935 -0.00531 0.00000 0.02403 0.02303 1.73238 A15 2.01272 0.00526 0.00000 -0.00142 -0.00111 2.01162 A16 0.80599 -0.00096 0.00000 0.00444 0.01142 0.81741 A17 1.70401 -0.00080 0.00000 -0.01004 -0.01200 1.69201 A18 2.28492 0.00123 0.00000 -0.00636 -0.00835 2.27656 A19 2.15938 -0.00091 0.00000 -0.04036 -0.03980 2.11958 A20 2.07657 0.00042 0.00000 0.05499 0.05335 2.12992 A21 2.04330 0.00049 0.00000 -0.01380 -0.01300 2.03030 A22 2.24450 0.00531 0.00000 -0.02527 -0.02243 2.22207 A23 2.01847 -0.00185 0.00000 0.01518 0.01397 2.03244 A24 2.00625 -0.00331 0.00000 0.00762 0.00613 2.01238 A25 1.16159 -0.00185 0.00000 -0.06557 -0.06444 1.09715 A26 1.66807 -0.00674 0.00000 0.06946 0.06908 1.73715 A27 2.24915 0.00582 0.00000 -0.01390 -0.01701 2.23213 A28 2.18363 -0.00701 0.00000 -0.02138 -0.01985 2.16377 A29 2.07405 0.00266 0.00000 -0.01225 -0.01395 2.06009 A30 1.96453 0.00432 0.00000 0.02688 0.02640 1.99093 D1 1.32267 -0.00925 0.00000 -0.13676 -0.13562 1.18705 D2 -1.76646 -0.00725 0.00000 -0.08636 -0.08649 -1.85296 D3 -2.76205 -0.00916 0.00000 -0.16333 -0.16171 -2.92375 D4 0.43200 -0.00716 0.00000 -0.11293 -0.11258 0.31942 D5 -0.08128 -0.00298 0.00000 -0.09752 -0.09755 -0.17882 D6 3.11277 -0.00098 0.00000 -0.04712 -0.04842 3.06435 D7 -2.99985 -0.00326 0.00000 -0.13949 -0.14021 -3.14006 D8 1.08445 0.00101 0.00000 -0.09625 -0.09531 0.98914 D9 -1.09738 -0.00216 0.00000 -0.19896 -0.19814 -1.29552 D10 1.63188 -0.00481 0.00000 -0.23361 -0.23517 1.39671 D11 -0.56702 -0.00054 0.00000 -0.19037 -0.19026 -0.75728 D12 -2.74885 -0.00371 0.00000 -0.29308 -0.29309 -3.04194 D13 -0.89133 -0.00115 0.00000 -0.13920 -0.13993 -1.03127 D14 -3.09022 0.00312 0.00000 -0.09597 -0.09503 3.09793 D15 1.01113 -0.00005 0.00000 -0.19867 -0.19786 0.81328 D16 -1.04905 -0.00280 0.00000 -0.04736 -0.04934 -1.09839 D17 2.88479 0.00436 0.00000 -0.05128 -0.05348 2.83131 D18 0.15373 0.00041 0.00000 -0.00154 -0.00169 0.15204 D19 2.04003 -0.00466 0.00000 -0.09798 -0.09883 1.94120 D20 -0.30932 0.00249 0.00000 -0.10191 -0.10296 -0.41228 D21 -3.04037 -0.00146 0.00000 -0.05217 -0.05118 -3.09155 D22 -2.85945 -0.00956 0.00000 -0.30956 -0.30877 3.11496 D23 -0.58403 -0.00942 0.00000 -0.36253 -0.36207 -0.94610 D24 1.79606 -0.00834 0.00000 -0.40734 -0.40874 1.38731 D25 -1.39543 0.00368 0.00000 -0.32626 -0.32438 -1.71981 D26 0.87999 0.00382 0.00000 -0.37922 -0.37768 0.50231 D27 -3.02311 0.00490 0.00000 -0.42404 -0.42435 2.83572 D28 1.15148 -0.00110 0.00000 -0.27249 -0.27172 0.87977 D29 -2.85628 -0.00096 0.00000 -0.32545 -0.32501 3.10189 D30 -0.47619 0.00012 0.00000 -0.37027 -0.37169 -0.84788 D31 1.04126 -0.00359 0.00000 -0.05617 -0.05525 0.98601 D32 -1.91079 -0.00415 0.00000 -0.04097 -0.04140 -1.95219 D33 -0.09692 -0.00225 0.00000 -0.09826 -0.09895 -0.19587 D34 -3.04897 -0.00281 0.00000 -0.08305 -0.08510 -3.13407 D35 -3.14037 -0.00228 0.00000 -0.10797 -0.10562 3.03719 D36 0.19077 -0.00285 0.00000 -0.09276 -0.09177 0.09900 D37 -1.11226 0.00457 0.00000 -0.07046 -0.07286 -1.18512 D38 0.28209 -0.00200 0.00000 -0.01670 -0.01773 0.26436 D39 3.02729 -0.00101 0.00000 -0.03180 -0.03399 2.99329 D40 1.84089 0.00526 0.00000 -0.08486 -0.08582 1.75507 D41 -3.04794 -0.00132 0.00000 -0.03110 -0.03069 -3.07863 D42 -0.30275 -0.00033 0.00000 -0.04620 -0.04696 -0.34970 Item Value Threshold Converged? Maximum Force 0.037202 0.000450 NO RMS Force 0.005932 0.000300 NO Maximum Displacement 0.384412 0.001800 NO RMS Displacement 0.142804 0.001200 NO Predicted change in Energy=-1.556163D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.131864 1.704542 0.784245 2 6 0 -4.580892 2.261924 -0.354510 3 6 0 -3.829720 1.642250 -1.371502 4 6 0 -2.953614 2.050890 2.515434 5 6 0 -2.305769 1.446709 1.463376 6 6 0 -1.916191 2.039641 0.246448 7 1 0 -5.847894 2.269140 1.360658 8 1 0 -4.667625 3.325189 -0.426833 9 1 0 -2.241067 0.374258 1.493255 10 1 0 -1.873107 3.094872 0.083104 11 1 0 -1.294198 1.466759 -0.418975 12 1 0 -5.149347 0.643172 0.897420 13 1 0 -3.766588 2.207097 -2.294711 14 1 0 -3.683586 0.589869 -1.470709 15 1 0 -3.069963 3.113675 2.563269 16 1 0 -3.295293 1.495630 3.368380 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382392 0.000000 3 C 2.519267 1.408022 0.000000 4 C 2.803881 3.305926 4.005348 0.000000 5 C 2.917964 3.024148 3.224469 1.375341 0.000000 6 C 3.277510 2.740655 2.537179 2.494928 1.408635 7 H 1.078759 2.132405 3.454087 3.123780 3.637801 8 H 2.075747 1.069245 2.103989 3.635740 3.560891 9 H 3.260224 3.528782 3.512614 2.088939 1.074816 10 H 3.611664 2.866602 2.838014 2.858955 2.192896 11 H 4.028891 3.382129 2.714218 3.421348 2.137036 12 H 1.067530 2.123871 2.808484 3.069345 3.008640 13 H 3.405365 2.104869 1.084137 4.880862 4.103097 14 H 2.902554 2.201551 1.067100 4.307757 3.352821 15 H 3.066271 3.394381 4.269045 1.070204 2.138348 16 H 3.177168 4.012466 4.772169 1.073581 2.147229 6 7 8 9 10 6 C 0.000000 7 H 4.092972 0.000000 8 H 3.110680 2.388179 0.000000 9 H 2.105605 4.076440 4.275853 0.000000 10 H 1.068668 4.255927 2.849985 3.086367 0.000000 11 H 1.076038 4.954499 3.851472 2.397236 1.799437 12 H 3.581506 1.829297 3.029673 2.980844 4.172253 13 H 3.147936 4.206828 2.356049 4.476070 3.166610 14 H 2.859047 3.939647 3.088687 3.303397 3.459365 15 H 2.802213 3.142676 3.396759 3.055553 2.753914 16 H 3.456057 3.338419 4.431053 2.425894 3.920871 11 12 13 14 15 11 H 0.000000 12 H 4.156124 0.000000 13 H 3.190486 3.814130 0.000000 14 H 2.753953 2.785558 1.816947 0.000000 15 H 3.841804 3.633493 4.990705 4.797823 0.000000 16 H 4.283605 3.204660 5.727033 4.938416 1.821276 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.686800 1.534519 -0.221258 2 6 0 1.362212 0.480017 0.364278 3 6 0 1.808106 -0.721445 -0.218984 4 6 0 -1.935945 0.637894 0.201851 5 6 0 -1.404837 -0.494641 -0.369858 6 6 0 -0.576376 -1.453603 0.245201 7 1 0 0.593116 2.468181 0.310926 8 1 0 1.487323 0.553582 1.423628 9 1 0 -1.482464 -0.572710 -1.439021 10 1 0 -0.444102 -1.538612 1.302239 11 1 0 -0.357306 -2.355961 -0.298505 12 1 0 0.583064 1.570820 -1.283116 13 1 0 2.563024 -1.248683 0.353266 14 1 0 1.796162 -0.936641 -1.264093 15 1 0 -1.896417 0.800820 1.258842 16 1 0 -2.482161 1.362766 -0.371547 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6286487 2.7771188 1.9615762 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.9076256194 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.19D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Computational\Tutorial\Chair Boat\boat_ts_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.002155 0.001654 0.001166 Ang= -0.34 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723875. 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) = -231.561675875 A.U. after 14 cycles NFock= 14 Conv=0.96D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004124314 0.011894400 -0.024845174 2 6 -0.021084058 -0.017985813 0.020894271 3 6 0.010634762 0.022909311 0.032582072 4 6 -0.003056838 -0.008057833 -0.034866722 5 6 -0.009298307 0.008473218 0.002983364 6 6 -0.003869747 -0.015691897 -0.018092305 7 1 0.008263957 -0.001100178 0.001921595 8 1 -0.004030179 0.005331059 -0.006394043 9 1 0.004647550 -0.000813415 0.002311637 10 1 -0.002409828 0.003160161 0.005582099 11 1 0.001647111 0.001812852 0.003571011 12 1 0.001153211 -0.003957708 0.004260007 13 1 0.014882902 -0.002532230 0.007030901 14 1 -0.004313815 -0.004313034 0.005752154 15 1 0.000055895 0.001944376 -0.000862519 16 1 0.002653071 -0.001073270 -0.001828348 ------------------------------------------------------------------- Cartesian Forces: Max 0.034866722 RMS 0.011525742 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.039058275 RMS 0.006031008 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 --- 0.00291 0.00847 0.01050 0.01729 0.02119 Eigenvalues --- 0.02159 0.02296 0.02415 0.02540 0.02790 Eigenvalues --- 0.02974 0.03241 0.03599 0.04341 0.06073 Eigenvalues --- 0.06937 0.09118 0.09833 0.10691 0.11093 Eigenvalues --- 0.11195 0.12245 0.13470 0.13798 0.15728 Eigenvalues --- 0.15943 0.17621 0.21500 0.36029 0.36030 Eigenvalues --- 0.36031 0.36040 0.36058 0.36059 0.36059 Eigenvalues --- 0.36103 0.36369 0.36388 0.41158 0.44308 Eigenvalues --- 0.46265 0.463831000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D27 D26 D24 D25 1 0.59285 0.27609 0.23933 0.23923 0.23498 D23 D30 D22 D9 D29 1 0.20247 0.20189 0.19812 0.17161 0.16513 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04158 0.02088 -0.02735 0.00291 2 R2 -0.64185 0.03907 -0.03201 0.00847 3 R3 0.00185 0.00220 -0.00187 0.01050 4 R4 0.00251 -0.00258 -0.00860 0.01729 5 R5 -0.04079 -0.01492 0.00826 0.02119 6 R6 0.00065 -0.00243 -0.00162 0.02159 7 R7 0.65672 0.59285 -0.00362 0.02296 8 R8 -0.00218 -0.00065 0.00348 0.02415 9 R9 -0.00042 -0.00081 -0.00753 0.02540 10 R10 -0.04141 0.01414 0.00623 0.02790 11 R11 -0.00069 -0.00297 0.00815 0.02974 12 R12 -0.00129 0.00146 0.00689 0.03241 13 R13 0.03440 -0.01497 0.00295 0.03599 14 R14 0.00018 0.00041 -0.00046 0.04341 15 R15 0.00242 0.00000 -0.00799 0.06073 16 R16 0.00208 0.00007 0.00132 0.06937 17 A1 0.09744 0.07456 0.00479 0.09118 18 A2 -0.00633 -0.01175 -0.00131 0.09833 19 A3 -0.00503 -0.01860 -0.00116 0.10691 20 A4 -0.02683 -0.02820 -0.00591 0.11093 21 A5 0.00857 0.03512 -0.00437 0.11195 22 A6 -0.01488 -0.00644 0.00346 0.12245 23 A7 -0.01971 -0.00453 -0.00791 0.13470 24 A8 0.00764 0.00041 -0.00226 0.13798 25 A9 0.01247 0.00892 0.00046 0.15728 26 A10 -0.06863 -0.03811 -0.00399 0.15943 27 A11 0.00785 0.04445 -0.01095 0.17621 28 A12 0.00614 -0.00379 0.00407 0.21500 29 A13 0.01187 -0.00517 -0.00037 0.36029 30 A14 -0.00586 -0.02912 -0.00019 0.36030 31 A15 0.01101 0.00420 -0.00072 0.36031 32 A16 -0.07229 0.01026 -0.00014 0.36040 33 A17 -0.00099 0.01679 -0.00255 0.36058 34 A18 0.02871 -0.00060 -0.00047 0.36059 35 A19 0.00474 0.01914 -0.00137 0.36059 36 A20 -0.01357 -0.03165 -0.00921 0.36103 37 A21 0.01242 0.00951 -0.00027 0.36369 38 A22 -0.00860 0.02259 0.00707 0.36388 39 A23 0.00451 -0.00554 -0.01277 0.41158 40 A24 0.00574 -0.00770 0.00449 0.44308 41 A25 0.09223 0.06057 -0.01456 0.46265 42 A26 0.00749 -0.06473 0.01091 0.46383 43 A27 -0.02946 0.01469 0.000001000.00000 44 A28 -0.01033 -0.00088 0.000001000.00000 45 A29 -0.00081 0.01718 0.000001000.00000 46 A30 -0.01531 -0.01188 0.000001000.00000 47 D1 0.08166 0.16041 0.000001000.00000 48 D2 0.07572 0.09943 0.000001000.00000 49 D3 0.07239 0.14694 0.000001000.00000 50 D4 0.06645 0.08596 0.000001000.00000 51 D5 -0.00521 0.04141 0.000001000.00000 52 D6 -0.01115 -0.01957 0.000001000.00000 53 D7 0.00965 0.11355 0.000001000.00000 54 D8 0.03775 0.09027 0.000001000.00000 55 D9 0.07912 0.17161 0.000001000.00000 56 D10 -0.07655 0.05368 0.000001000.00000 57 D11 -0.04845 0.03040 0.000001000.00000 58 D12 -0.00708 0.11173 0.000001000.00000 59 D13 -0.02737 0.04633 0.000001000.00000 60 D14 0.00074 0.02305 0.000001000.00000 61 D15 0.04210 0.10439 0.000001000.00000 62 D16 0.06892 0.02741 0.000001000.00000 63 D17 0.04805 0.05855 0.000001000.00000 64 D18 -0.01647 -0.05445 0.000001000.00000 65 D19 0.07464 0.08822 0.000001000.00000 66 D20 0.05377 0.11936 0.000001000.00000 67 D21 -0.01075 0.00636 0.000001000.00000 68 D22 -0.00125 0.19812 0.000001000.00000 69 D23 0.04746 0.20247 0.000001000.00000 70 D24 0.09477 0.23923 0.000001000.00000 71 D25 -0.08622 0.23498 0.000001000.00000 72 D26 -0.03751 0.23933 0.000001000.00000 73 D27 0.00980 0.27609 0.000001000.00000 74 D28 -0.04415 0.16078 0.000001000.00000 75 D29 0.00456 0.16513 0.000001000.00000 76 D30 0.05187 0.20189 0.000001000.00000 77 D31 -0.06491 0.06922 0.000001000.00000 78 D32 -0.07595 0.01273 0.000001000.00000 79 D33 0.01834 0.05375 0.000001000.00000 80 D34 0.00730 -0.00275 0.000001000.00000 81 D35 -0.03081 0.09378 0.000001000.00000 82 D36 -0.04185 0.03728 0.000001000.00000 83 D37 -0.08374 0.01158 0.000001000.00000 84 D38 0.00090 -0.03012 0.000001000.00000 85 D39 -0.07869 -0.01985 0.000001000.00000 86 D40 -0.07291 0.06769 0.000001000.00000 87 D41 0.01173 0.02599 0.000001000.00000 88 D42 -0.06786 0.03626 0.000001000.00000 RFO step: Lambda0=2.883939783D-02 Lambda=-3.44381246D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.975 Iteration 1 RMS(Cart)= 0.09195238 RMS(Int)= 0.06510379 Iteration 2 RMS(Cart)= 0.04475028 RMS(Int)= 0.01865463 Iteration 3 RMS(Cart)= 0.01803159 RMS(Int)= 0.00284699 Iteration 4 RMS(Cart)= 0.00040047 RMS(Int)= 0.00282206 Iteration 5 RMS(Cart)= 0.00000229 RMS(Int)= 0.00282206 Iteration 6 RMS(Cart)= 0.00000002 RMS(Int)= 0.00282206 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61234 -0.02176 0.00000 -0.01700 -0.01494 2.59740 R2 6.19360 -0.00409 0.00000 0.01234 0.01166 6.20525 R3 2.03856 -0.00503 0.00000 -0.00881 -0.00881 2.02975 R4 2.01734 0.00437 0.00000 0.00627 0.00627 2.02361 R5 2.66078 -0.00179 0.00000 -0.02581 -0.02487 2.63591 R6 2.02058 0.00606 0.00000 0.01113 0.01113 2.03171 R7 7.56901 -0.03906 0.00000 0.11305 0.11141 7.68042 R8 2.04872 -0.00644 0.00000 -0.01609 -0.01609 2.03264 R9 2.01653 0.00313 0.00000 0.00653 0.00653 2.02305 R10 2.59902 -0.00300 0.00000 0.00552 0.00680 2.60582 R11 2.02239 0.00189 0.00000 0.00014 0.00014 2.02253 R12 2.02877 -0.00174 0.00000 -0.00242 -0.00242 2.02636 R13 2.66194 0.00321 0.00000 -0.02680 -0.02465 2.63729 R14 2.03111 0.00116 0.00000 0.00336 0.00336 2.03447 R15 2.01949 0.00217 0.00000 0.00579 0.00579 2.02528 R16 2.03342 -0.00222 0.00000 -0.00534 -0.00534 2.02807 A1 0.96741 -0.00622 0.00000 -0.01110 -0.00814 0.95926 A2 2.08711 0.00240 0.00000 0.00517 0.00415 2.09126 A3 2.08832 0.00129 0.00000 0.00751 0.00731 2.09564 A4 2.32594 0.00326 0.00000 -0.01773 -0.01739 2.30855 A5 1.70633 -0.00269 0.00000 0.02870 0.02709 1.73341 A6 2.04074 -0.00088 0.00000 -0.01169 -0.01103 2.02972 A7 2.25257 0.00135 0.00000 -0.00908 -0.00921 2.24335 A8 2.00902 0.00293 0.00000 0.02179 0.02167 2.03069 A9 2.01757 -0.00448 0.00000 -0.00968 -0.00997 2.00760 A10 0.89035 0.00743 0.00000 0.02410 0.02816 0.91852 A11 2.00076 -0.00188 0.00000 0.10001 0.10613 2.10689 A12 2.18247 -0.00455 0.00000 -0.05293 -0.05655 2.12592 A13 2.43487 -0.00446 0.00000 -0.05554 -0.06584 2.36903 A14 1.73238 -0.00459 0.00000 -0.07373 -0.07978 1.65260 A15 2.01162 0.00606 0.00000 0.02302 0.00784 2.01945 A16 0.81741 -0.00391 0.00000 -0.01529 -0.01165 0.80576 A17 1.69201 -0.00103 0.00000 0.01685 0.01572 1.70772 A18 2.27656 0.00290 0.00000 0.02169 0.01956 2.29613 A19 2.11958 -0.00209 0.00000 0.03125 0.03123 2.15081 A20 2.12992 0.00193 0.00000 -0.05701 -0.05697 2.07295 A21 2.03030 0.00027 0.00000 0.02256 0.02162 2.05193 A22 2.22207 0.00398 0.00000 0.03972 0.04168 2.26376 A23 2.03244 -0.00166 0.00000 -0.01248 -0.01477 2.01767 A24 2.01238 -0.00207 0.00000 -0.01414 -0.01646 1.99591 A25 1.09715 0.00180 0.00000 0.05983 0.06065 1.15779 A26 1.73715 -0.00365 0.00000 -0.12399 -0.12447 1.61269 A27 2.23213 0.00276 0.00000 0.05981 0.05575 2.28788 A28 2.16377 -0.00454 0.00000 -0.03825 -0.03628 2.12749 A29 2.06009 0.00092 0.00000 0.04593 0.04059 2.10068 A30 1.99093 0.00247 0.00000 0.00016 0.00233 1.99325 D1 1.18705 -0.01067 0.00000 0.07268 0.07181 1.25887 D2 -1.85296 -0.00801 0.00000 0.03474 0.03339 -1.81957 D3 -2.92375 -0.00906 0.00000 0.04611 0.04659 -2.87716 D4 0.31942 -0.00640 0.00000 0.00817 0.00816 0.32759 D5 -0.17882 -0.00130 0.00000 0.04632 0.04535 -0.13347 D6 3.06435 0.00136 0.00000 0.00838 0.00692 3.07128 D7 -3.14006 -0.00468 0.00000 0.10794 0.10726 -3.03280 D8 0.98914 -0.00113 0.00000 0.09704 0.09724 1.08638 D9 -1.29552 -0.00315 0.00000 0.18889 0.19115 -1.10436 D10 1.39671 -0.00129 0.00000 0.10013 0.09845 1.49516 D11 -0.75728 0.00226 0.00000 0.08922 0.08843 -0.66885 D12 -3.04194 0.00024 0.00000 0.18107 0.18234 -2.85960 D13 -1.03127 0.00043 0.00000 0.09937 0.09879 -0.93247 D14 3.09793 0.00398 0.00000 0.08846 0.08877 -3.09648 D15 0.81328 0.00196 0.00000 0.18031 0.18268 0.99596 D16 -1.09839 -0.00179 0.00000 0.03289 0.03185 -1.06654 D17 2.83131 0.00387 0.00000 0.17725 0.17806 3.00937 D18 0.15204 0.00314 0.00000 -0.00587 -0.00825 0.14380 D19 1.94120 -0.00410 0.00000 0.07250 0.07139 2.01259 D20 -0.41228 0.00156 0.00000 0.21687 0.21760 -0.19468 D21 -3.09155 0.00083 0.00000 0.03375 0.03129 -3.06025 D22 3.11496 -0.00485 0.00000 0.21703 0.21869 -2.94954 D23 -0.94610 -0.00462 0.00000 0.25362 0.25488 -0.69122 D24 1.38731 -0.00267 0.00000 0.33378 0.33499 1.72230 D25 -1.71981 0.00552 0.00000 0.48263 0.47868 -1.24113 D26 0.50231 0.00575 0.00000 0.51922 0.51488 1.01719 D27 2.83572 0.00770 0.00000 0.59938 0.59499 -2.85248 D28 0.87977 0.00036 0.00000 0.23267 0.23607 1.11584 D29 3.10189 0.00059 0.00000 0.26926 0.27227 -2.90903 D30 -0.84788 0.00254 0.00000 0.34942 0.35237 -0.49551 D31 0.98601 -0.00325 0.00000 0.03241 0.03344 1.01945 D32 -1.95219 -0.00451 0.00000 -0.04609 -0.04607 -1.99825 D33 -0.19587 -0.00002 0.00000 0.05885 0.05911 -0.13676 D34 -3.13407 -0.00127 0.00000 -0.01965 -0.02039 3.12873 D35 3.03719 -0.00148 0.00000 0.10091 0.10220 3.13939 D36 0.09900 -0.00273 0.00000 0.02241 0.02270 0.12170 D37 -1.18512 0.00058 0.00000 0.07065 0.07041 -1.11471 D38 0.26436 -0.00029 0.00000 -0.02902 -0.02893 0.23543 D39 2.99329 -0.00295 0.00000 -0.00514 -0.00805 2.98524 D40 1.75507 0.00185 0.00000 0.14846 0.14917 1.90424 D41 -3.07863 0.00098 0.00000 0.04879 0.04983 -3.02880 D42 -0.34970 -0.00168 0.00000 0.07267 0.07071 -0.27899 Item Value Threshold Converged? Maximum Force 0.039058 0.000450 NO RMS Force 0.006031 0.000300 NO Maximum Displacement 0.368597 0.001800 NO RMS Displacement 0.130300 0.001200 NO Predicted change in Energy= 1.314624D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.172383 1.814063 0.748708 2 6 0 -4.587778 2.284118 -0.403028 3 6 0 -3.890237 1.570187 -1.377390 4 6 0 -2.936833 1.955288 2.554695 5 6 0 -2.268988 1.461339 1.454026 6 6 0 -1.938136 2.093028 0.254367 7 1 0 -5.877826 2.426971 1.278214 8 1 0 -4.621893 3.347811 -0.555716 9 1 0 -2.057455 0.405903 1.473151 10 1 0 -2.002093 3.156494 0.137931 11 1 0 -1.288336 1.611434 -0.451046 12 1 0 -5.229825 0.760203 0.929791 13 1 0 -3.586231 2.044400 -2.293726 14 1 0 -3.850346 0.500386 -1.372707 15 1 0 -3.198118 2.986976 2.668010 16 1 0 -3.100240 1.307018 3.393071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.374485 0.000000 3 C 2.494727 1.394863 0.000000 4 C 2.877363 3.403216 4.064305 0.000000 5 C 3.008586 3.082597 3.264539 1.378939 0.000000 6 C 3.283678 2.736656 2.597439 2.511549 1.395592 7 H 1.074097 2.123960 3.425904 3.240576 3.739929 8 H 2.087329 1.075137 2.090554 3.801737 3.624086 9 H 3.494353 3.667462 3.583327 2.084139 1.076595 10 H 3.496556 2.781986 2.894417 2.856114 2.162612 11 H 4.070170 3.367659 2.762192 3.445324 2.147908 12 H 1.070846 2.123900 2.788128 3.053908 3.087551 13 H 3.438798 2.152975 1.075625 4.892530 4.015064 14 H 2.823814 2.160042 1.070554 4.286692 3.378541 15 H 2.992853 3.443319 4.341841 1.070276 2.159771 16 H 3.397577 4.192596 4.842587 1.072301 2.115346 6 7 8 9 10 6 C 0.000000 7 H 4.084230 0.000000 8 H 3.071362 2.405954 0.000000 9 H 2.084722 4.326425 4.398575 0.000000 10 H 1.071731 4.105333 2.716818 3.058043 0.000000 11 H 1.073211 4.971807 3.760128 2.397371 1.800986 12 H 3.614946 1.821927 3.045000 3.238009 4.097256 13 H 3.035022 4.261047 2.406690 4.383057 3.107925 14 H 2.973285 3.853541 3.061141 3.364861 3.571130 15 H 2.865724 3.070175 3.542562 3.064432 2.803661 16 H 3.437987 3.666320 4.698210 2.363366 3.901593 11 12 13 14 15 11 H 0.000000 12 H 4.262235 0.000000 13 H 2.977121 3.839483 0.000000 14 H 2.940711 2.696658 1.817143 0.000000 15 H 3.907416 3.479621 5.065364 4.789146 0.000000 16 H 4.260622 3.301801 5.754961 4.891416 1.832363 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.773223 1.526044 -0.150093 2 6 0 1.415335 0.422121 0.358097 3 6 0 1.810824 -0.737069 -0.309367 4 6 0 -1.968459 0.695418 0.119088 5 6 0 -1.444924 -0.498553 -0.330152 6 6 0 -0.616284 -1.411092 0.324299 7 1 0 0.747658 2.437531 0.417551 8 1 0 1.593734 0.419806 1.418327 9 1 0 -1.611559 -0.717307 -1.371034 10 1 0 -0.451251 -1.368446 1.382388 11 1 0 -0.409805 -2.368247 -0.115020 12 1 0 0.622772 1.620483 -1.206104 13 1 0 2.414839 -1.476942 0.185327 14 1 0 1.751649 -0.822696 -1.374850 15 1 0 -1.884493 1.028230 1.132832 16 1 0 -2.591829 1.266380 -0.540641 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6687248 2.6681072 1.9127462 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.9443853624 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.11D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Computational\Tutorial\Chair Boat\boat_ts_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999891 0.004523 -0.003828 0.013504 Ang= 1.69 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723604. 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) = -231.560496665 A.U. after 13 cycles NFock= 13 Conv=0.99D-08 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000236310 -0.000984576 -0.016426573 2 6 -0.019381020 0.001269191 0.008561908 3 6 0.025395486 0.008723371 0.035306563 4 6 -0.000161182 -0.005382366 -0.037659730 5 6 -0.003977613 -0.002442449 0.007923978 6 6 -0.007705881 -0.003927856 -0.017761566 7 1 0.007057915 0.001453941 0.004513853 8 1 -0.003252234 0.001678729 -0.001958218 9 1 0.002439411 -0.000355532 0.002722784 10 1 -0.003162985 0.000616407 0.001959636 11 1 0.002505339 -0.001277939 0.004600833 12 1 0.000544418 -0.001417745 0.002050303 13 1 0.001934661 0.001394034 0.004642175 14 1 -0.000987053 -0.001686468 0.002586600 15 1 0.002192022 0.001130044 -0.000956662 16 1 -0.003677592 0.001209213 -0.000105883 ------------------------------------------------------------------- Cartesian Forces: Max 0.037659730 RMS 0.010024621 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.037570895 RMS 0.005262055 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 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00211 0.00685 0.01027 0.01658 0.02124 Eigenvalues --- 0.02145 0.02197 0.02406 0.02593 0.02796 Eigenvalues --- 0.02911 0.03338 0.03732 0.04315 0.05578 Eigenvalues --- 0.07193 0.08423 0.09508 0.10532 0.11167 Eigenvalues --- 0.11308 0.12228 0.13418 0.13818 0.15928 Eigenvalues --- 0.16007 0.18001 0.21546 0.36028 0.36030 Eigenvalues --- 0.36031 0.36039 0.36056 0.36059 0.36059 Eigenvalues --- 0.36093 0.36369 0.36383 0.41421 0.44370 Eigenvalues --- 0.46312 0.465001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D3 D1 D9 D22 1 0.71328 0.24444 0.20578 0.18226 0.17501 D12 D4 D24 D23 D8 1 0.16573 0.16557 0.16019 0.15185 0.13464 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04198 0.02801 -0.04178 0.00211 2 R2 -0.64315 0.00927 0.01226 0.00685 3 R3 0.00228 0.00365 -0.01073 0.01027 4 R4 0.00228 -0.00395 0.00218 0.01658 5 R5 -0.04280 -0.01695 0.00183 0.02124 6 R6 0.00016 -0.00453 0.00069 0.02145 7 R7 0.65268 0.71328 0.00043 0.02197 8 R8 -0.00146 0.00364 0.00073 0.02406 9 R9 -0.00068 -0.00318 -0.00245 0.02593 10 R10 -0.03846 0.01782 0.00331 0.02796 11 R11 -0.00065 -0.00243 0.00308 0.02911 12 R12 -0.00116 0.00138 0.00261 0.03338 13 R13 0.03660 -0.01736 0.00398 0.03732 14 R14 0.00003 -0.00118 -0.00029 0.04315 15 R15 0.00220 -0.00086 -0.00591 0.05578 16 R16 0.00235 0.00156 -0.00085 0.07193 17 A1 0.10371 0.10712 0.00269 0.08423 18 A2 -0.00941 -0.04967 -0.00113 0.09508 19 A3 -0.00442 -0.01678 -0.00258 0.10532 20 A4 -0.02851 -0.00707 -0.00046 0.11167 21 A5 0.00718 0.03446 -0.00369 0.11308 22 A6 -0.01329 0.00395 -0.00106 0.12228 23 A7 -0.01394 0.01589 -0.00360 0.13418 24 A8 0.00270 -0.00815 -0.00112 0.13818 25 A9 0.01145 -0.00386 -0.00143 0.15928 26 A10 -0.07803 -0.08268 -0.00039 0.16007 27 A11 -0.00567 -0.01760 -0.01081 0.18001 28 A12 0.00633 0.01478 -0.00230 0.21546 29 A13 0.02345 0.04989 -0.00076 0.36028 30 A14 0.00060 0.00803 0.00014 0.36030 31 A15 0.01281 0.00793 -0.00034 0.36031 32 A16 -0.06911 0.02604 -0.00039 0.36039 33 A17 -0.00012 0.01505 -0.00102 0.36056 34 A18 0.02299 -0.01446 0.00004 0.36059 35 A19 0.00284 0.00642 -0.00008 0.36059 36 A20 -0.00743 -0.01270 -0.00352 0.36093 37 A21 0.00997 0.00185 0.00044 0.36369 38 A22 -0.01858 0.00717 0.00234 0.36383 39 A23 0.01110 0.00332 -0.00200 0.41421 40 A24 0.00813 -0.00968 0.00077 0.44370 41 A25 0.08968 0.03834 -0.00650 0.46312 42 A26 0.01068 -0.00776 -0.00980 0.46500 43 A27 -0.03249 -0.01931 0.000001000.00000 44 A28 -0.00639 -0.00104 0.000001000.00000 45 A29 -0.00205 0.01659 0.000001000.00000 46 A30 -0.01753 -0.01751 0.000001000.00000 47 D1 0.08053 0.20578 0.000001000.00000 48 D2 0.07583 0.12691 0.000001000.00000 49 D3 0.07311 0.24444 0.000001000.00000 50 D4 0.06841 0.16557 0.000001000.00000 51 D5 -0.00738 0.06672 0.000001000.00000 52 D6 -0.01208 -0.01214 0.000001000.00000 53 D7 -0.00185 0.12798 0.000001000.00000 54 D8 0.03261 0.13464 0.000001000.00000 55 D9 0.06882 0.18226 0.000001000.00000 56 D10 -0.08597 0.11144 0.000001000.00000 57 D11 -0.05151 0.11811 0.000001000.00000 58 D12 -0.01530 0.16573 0.000001000.00000 59 D13 -0.03533 0.05886 0.000001000.00000 60 D14 -0.00088 0.06553 0.000001000.00000 61 D15 0.03533 0.11315 0.000001000.00000 62 D16 0.06350 0.01571 0.000001000.00000 63 D17 0.04441 -0.04225 0.000001000.00000 64 D18 -0.01638 -0.06575 0.000001000.00000 65 D19 0.06790 0.09355 0.000001000.00000 66 D20 0.04881 0.03560 0.000001000.00000 67 D21 -0.01199 0.01210 0.000001000.00000 68 D22 -0.01179 0.17501 0.000001000.00000 69 D23 0.03481 0.15185 0.000001000.00000 70 D24 0.08017 0.16019 0.000001000.00000 71 D25 -0.10799 0.03919 0.000001000.00000 72 D26 -0.06139 0.01603 0.000001000.00000 73 D27 -0.01603 0.02437 0.000001000.00000 74 D28 -0.05678 0.12311 0.000001000.00000 75 D29 -0.01017 0.09995 0.000001000.00000 76 D30 0.03518 0.10829 0.000001000.00000 77 D31 -0.06546 0.09167 0.000001000.00000 78 D32 -0.07321 0.08387 0.000001000.00000 79 D33 0.01723 0.04362 0.000001000.00000 80 D34 0.00948 0.03581 0.000001000.00000 81 D35 -0.03159 0.08311 0.000001000.00000 82 D36 -0.03934 0.07530 0.000001000.00000 83 D37 -0.08196 -0.02245 0.000001000.00000 84 D38 0.00187 -0.00383 0.000001000.00000 85 D39 -0.08095 -0.01352 0.000001000.00000 86 D40 -0.07409 -0.01398 0.000001000.00000 87 D41 0.00974 0.00463 0.000001000.00000 88 D42 -0.07308 -0.00506 0.000001000.00000 RFO step: Lambda0=4.284891092D-02 Lambda=-1.47485781D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.667 Iteration 1 RMS(Cart)= 0.09765176 RMS(Int)= 0.00855082 Iteration 2 RMS(Cart)= 0.01203060 RMS(Int)= 0.00110891 Iteration 3 RMS(Cart)= 0.00003974 RMS(Int)= 0.00110838 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00110838 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59740 -0.01002 0.00000 0.01044 0.01220 2.60960 R2 6.20525 -0.00409 0.00000 -0.03338 -0.03408 6.17118 R3 2.02975 -0.00158 0.00000 0.00058 0.00058 2.03033 R4 2.02361 0.00171 0.00000 -0.00093 -0.00093 2.02268 R5 2.63591 0.00358 0.00000 -0.01234 -0.01080 2.62511 R6 2.03171 0.00204 0.00000 -0.00027 -0.00027 2.03145 R7 7.68042 -0.03757 0.00000 0.26216 0.26051 7.94093 R8 2.03264 -0.00279 0.00000 -0.00292 -0.00292 2.02972 R9 2.02305 0.00166 0.00000 0.00075 0.00075 2.02381 R10 2.60582 -0.00380 0.00000 0.00756 0.00931 2.61513 R11 2.02253 0.00045 0.00000 -0.00224 -0.00224 2.02029 R12 2.02636 -0.00025 0.00000 0.00095 0.00095 2.02731 R13 2.63729 0.00657 0.00000 -0.01399 -0.01239 2.62490 R14 2.03447 0.00088 0.00000 0.00108 0.00108 2.03555 R15 2.02528 0.00059 0.00000 0.00083 0.00083 2.02610 R16 2.02807 -0.00093 0.00000 -0.00076 -0.00076 2.02731 A1 0.95926 -0.00797 0.00000 0.02261 0.02653 0.98579 A2 2.09126 0.00262 0.00000 -0.04432 -0.04661 2.04465 A3 2.09564 0.00106 0.00000 0.00775 0.00650 2.10214 A4 2.30855 0.00249 0.00000 0.00342 0.00328 2.31184 A5 1.73341 -0.00162 0.00000 0.03127 0.02954 1.76295 A6 2.02972 -0.00056 0.00000 0.00665 0.00580 2.03552 A7 2.24335 -0.00225 0.00000 0.01247 0.01465 2.25800 A8 2.03069 0.00114 0.00000 -0.00585 -0.00756 2.02313 A9 2.00760 0.00095 0.00000 -0.00385 -0.00556 2.00204 A10 0.91852 0.00810 0.00000 -0.02002 -0.01955 0.89897 A11 2.10689 -0.00347 0.00000 -0.01008 -0.01039 2.09650 A12 2.12592 -0.00123 0.00000 -0.00593 -0.00590 2.12002 A13 2.36903 -0.00488 0.00000 0.01625 0.01492 2.38395 A14 1.65260 -0.00285 0.00000 -0.02359 -0.02276 1.62984 A15 2.01945 0.00421 0.00000 0.02159 0.02162 2.04107 A16 0.80576 -0.00419 0.00000 0.00013 0.00291 0.80868 A17 1.70772 -0.00092 0.00000 0.01749 0.01605 1.72377 A18 2.29613 0.00261 0.00000 -0.00525 -0.00523 2.29090 A19 2.15081 -0.00185 0.00000 0.00655 0.00640 2.15721 A20 2.07295 0.00267 0.00000 -0.01496 -0.01570 2.05726 A21 2.05193 -0.00052 0.00000 0.00532 0.00567 2.05760 A22 2.26376 -0.00027 0.00000 -0.00404 -0.00314 2.26061 A23 2.01767 -0.00115 0.00000 0.00121 0.00092 2.01859 A24 1.99591 0.00138 0.00000 0.00314 0.00260 1.99851 A25 1.15779 0.00237 0.00000 0.04213 0.04260 1.20040 A26 1.61269 -0.00328 0.00000 -0.05700 -0.05611 1.55657 A27 2.28788 0.00191 0.00000 0.01689 0.01356 2.30144 A28 2.12749 -0.00198 0.00000 -0.02577 -0.02509 2.10241 A29 2.10068 -0.00126 0.00000 0.03237 0.03117 2.13186 A30 1.99325 0.00243 0.00000 -0.00745 -0.00720 1.98605 D1 1.25887 -0.01028 0.00000 0.12779 0.12762 1.38649 D2 -1.81957 -0.00715 0.00000 0.07121 0.07061 -1.74896 D3 -2.87716 -0.01021 0.00000 0.15774 0.15813 -2.71903 D4 0.32759 -0.00708 0.00000 0.10117 0.10111 0.42870 D5 -0.13347 -0.00142 0.00000 0.07369 0.07306 -0.06041 D6 3.07128 0.00170 0.00000 0.01712 0.01604 3.08732 D7 -3.03280 -0.00378 0.00000 0.14505 0.14427 -2.88852 D8 1.08638 -0.00263 0.00000 0.15568 0.15587 1.24224 D9 -1.10436 -0.00392 0.00000 0.21815 0.21839 -0.88597 D10 1.49516 0.00008 0.00000 0.19352 0.19245 1.68760 D11 -0.66885 0.00123 0.00000 0.20415 0.20404 -0.46482 D12 -2.85960 -0.00005 0.00000 0.26662 0.26656 -2.59304 D13 -0.93247 0.00045 0.00000 0.12727 0.12717 -0.80530 D14 -3.09648 0.00160 0.00000 0.13791 0.13876 -2.95772 D15 0.99596 0.00031 0.00000 0.20038 0.20129 1.19725 D16 -1.06654 -0.00145 0.00000 0.01976 0.01822 -1.04833 D17 3.00937 0.00157 0.00000 -0.00254 -0.00350 3.00587 D18 0.14380 0.00304 0.00000 -0.03026 -0.03100 0.11279 D19 2.01259 -0.00453 0.00000 0.07564 0.07459 2.08719 D20 -0.19468 -0.00151 0.00000 0.05334 0.05288 -0.14180 D21 -3.06025 -0.00004 0.00000 0.02562 0.02538 -3.03488 D22 -2.94954 -0.00450 0.00000 0.17430 0.17550 -2.77403 D23 -0.69122 -0.00370 0.00000 0.16440 0.16552 -0.52570 D24 1.72230 -0.00286 0.00000 0.19365 0.19367 1.91597 D25 -1.24113 0.00066 0.00000 0.12969 0.13035 -1.11078 D26 1.01719 0.00146 0.00000 0.11979 0.12036 1.13755 D27 -2.85248 0.00230 0.00000 0.14904 0.14851 -2.70396 D28 1.11584 -0.00156 0.00000 0.15165 0.15234 1.26818 D29 -2.90903 -0.00076 0.00000 0.14175 0.14236 -2.76667 D30 -0.49551 0.00007 0.00000 0.17100 0.17051 -0.32500 D31 1.01945 -0.00479 0.00000 0.05812 0.05802 1.07747 D32 -1.99825 -0.00452 0.00000 0.05455 0.05376 -1.94450 D33 -0.13676 -0.00084 0.00000 0.03536 0.03457 -0.10219 D34 3.12873 -0.00056 0.00000 0.03179 0.03030 -3.12415 D35 3.13939 -0.00351 0.00000 0.06265 0.06334 -3.08045 D36 0.12170 -0.00323 0.00000 0.05908 0.05908 0.18077 D37 -1.11471 0.00119 0.00000 0.02787 0.02613 -1.08858 D38 0.23543 -0.00022 0.00000 -0.00101 -0.00184 0.23360 D39 2.98524 -0.00216 0.00000 -0.00499 -0.00679 2.97845 D40 1.90424 0.00077 0.00000 0.03130 0.03027 1.93451 D41 -3.02880 -0.00064 0.00000 0.00243 0.00230 -3.02650 D42 -0.27899 -0.00258 0.00000 -0.00155 -0.00266 -0.28165 Item Value Threshold Converged? Maximum Force 0.037571 0.000450 NO RMS Force 0.005262 0.000300 NO Maximum Displacement 0.297630 0.001800 NO RMS Displacement 0.103808 0.001200 NO Predicted change in Energy= 2.072513D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.154686 1.887846 0.728514 2 6 0 -4.566625 2.269117 -0.461366 3 6 0 -3.965713 1.485352 -1.438272 4 6 0 -2.910291 1.885014 2.609505 5 6 0 -2.228336 1.464055 1.481311 6 6 0 -1.926451 2.162150 0.319006 7 1 0 -5.891720 2.549283 1.145202 8 1 0 -4.564486 3.324155 -0.667535 9 1 0 -1.977972 0.416817 1.451313 10 1 0 -2.037280 3.227889 0.280789 11 1 0 -1.263459 1.768934 -0.427143 12 1 0 -5.241119 0.851847 0.983258 13 1 0 -3.662874 1.924315 -2.370608 14 1 0 -3.992149 0.415753 -1.391382 15 1 0 -3.234167 2.892143 2.763631 16 1 0 -2.989394 1.200949 3.432127 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380940 0.000000 3 C 2.504120 1.389147 0.000000 4 C 2.928387 3.510161 4.202159 0.000000 5 C 3.051201 3.144792 3.397483 1.383868 0.000000 6 C 3.265646 2.755167 2.775729 2.508213 1.389037 7 H 1.074405 2.101292 3.393492 3.387383 3.835501 8 H 2.088126 1.074995 2.081768 3.942903 3.679009 9 H 3.574616 3.713555 3.666413 2.089552 1.077167 10 H 3.422629 2.804929 3.116160 2.826373 2.142164 11 H 4.060952 3.340998 2.899133 3.456409 2.160124 12 H 1.070355 2.133198 2.809234 3.024049 3.114436 13 H 3.439679 2.140295 1.074081 5.036810 4.136063 14 H 2.830638 2.151724 1.070953 4.397300 3.530203 15 H 2.972996 3.544603 4.491125 1.069093 2.166905 16 H 3.531267 4.334505 4.975426 1.072804 2.110478 6 7 8 9 10 6 C 0.000000 7 H 4.068886 0.000000 8 H 3.046760 2.376550 0.000000 9 H 2.081096 4.467498 4.430822 0.000000 10 H 1.072167 4.008045 2.700991 3.045615 0.000000 11 H 1.072808 4.949951 3.656949 2.422261 1.796808 12 H 3.625624 1.825047 3.048812 3.325125 4.050138 13 H 3.210258 4.209425 2.381788 4.440555 3.372205 14 H 3.200381 3.820285 3.051283 3.483939 3.811270 15 H 2.866915 3.130408 3.705305 3.070414 2.776647 16 H 3.427138 3.933387 4.878129 2.358275 3.865998 11 12 13 14 15 11 H 0.000000 12 H 4.318803 0.000000 13 H 3.091664 3.858687 0.000000 14 H 3.194777 2.718275 1.828405 0.000000 15 H 3.914886 3.370518 5.242222 4.896037 0.000000 16 H 4.265610 3.345011 5.886303 4.988817 1.834921 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.787401 1.506504 -0.072671 2 6 0 1.453085 0.374343 0.354030 3 6 0 1.905680 -0.712386 -0.383469 4 6 0 -2.027198 0.705947 0.039547 5 6 0 -1.485509 -0.512831 -0.329565 6 6 0 -0.674369 -1.375830 0.396183 7 1 0 0.871850 2.385069 0.539978 8 1 0 1.649356 0.314359 1.409252 9 1 0 -1.627417 -0.793456 -1.359808 10 1 0 -0.553644 -1.247742 1.453803 11 1 0 -0.437729 -2.363295 0.050015 12 1 0 0.598592 1.664406 -1.114342 13 1 0 2.519282 -1.461360 0.081485 14 1 0 1.854546 -0.722392 -1.453154 15 1 0 -1.947930 1.114714 1.024222 16 1 0 -2.681450 1.195216 -0.655779 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7568885 2.4842584 1.8426241 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.9212897771 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Computational\Tutorial\Chair Boat\boat_ts_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000217 0.002590 0.001573 Ang= 0.35 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723404. 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) = -231.540631310 A.U. after 14 cycles NFock= 14 Conv=0.89D-08 -V/T= 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003602292 -0.005269009 -0.012451615 2 6 -0.012594573 0.000182955 0.001137194 3 6 0.015397623 0.012537174 0.034634192 4 6 -0.002389411 -0.002164089 -0.036186106 5 6 -0.001027479 -0.003771273 -0.001686216 6 6 0.001201969 -0.001605732 -0.005165071 7 1 0.007869064 0.001321724 0.009637147 8 1 -0.003260474 0.002163536 -0.001700468 9 1 0.003125483 0.000111963 0.003647859 10 1 -0.006434504 0.000465623 -0.001251332 11 1 0.000551168 -0.004435082 0.004652008 12 1 -0.001039319 -0.001443469 0.000454415 13 1 0.003294569 -0.000075689 0.003146778 14 1 0.002151881 -0.001205466 0.002123006 15 1 0.003848183 0.002149667 -0.000553066 16 1 -0.007091888 0.001037166 -0.000438725 ------------------------------------------------------------------- Cartesian Forces: Max 0.036186106 RMS 0.008787815 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.036115347 RMS 0.004657887 Search for a saddle point. Step number 9 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00336 0.00730 0.00997 0.01661 0.02102 Eigenvalues --- 0.02138 0.02167 0.02390 0.02550 0.02756 Eigenvalues --- 0.02915 0.03483 0.03876 0.04411 0.05407 Eigenvalues --- 0.07379 0.08235 0.09762 0.10594 0.11093 Eigenvalues --- 0.11330 0.12164 0.13452 0.13766 0.15933 Eigenvalues --- 0.16024 0.17973 0.21408 0.36028 0.36030 Eigenvalues --- 0.36031 0.36039 0.36055 0.36059 0.36059 Eigenvalues --- 0.36091 0.36369 0.36380 0.41514 0.44321 Eigenvalues --- 0.46377 0.464941000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D3 D1 D22 D9 1 0.58186 0.24484 0.24119 0.23218 0.22348 D23 D12 D24 D7 D28 1 0.19004 0.18705 0.16982 0.16484 0.16168 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03975 0.03555 -0.03563 -0.00336 2 R2 -0.64397 0.01226 -0.01749 0.00730 3 R3 0.00236 0.00324 -0.01100 0.00997 4 R4 0.00250 -0.00161 0.00223 0.01661 5 R5 -0.04673 -0.02219 0.00011 0.02102 6 R6 0.00020 0.00004 0.00104 0.02138 7 R7 0.64290 0.58186 -0.00053 0.02167 8 R8 -0.00126 0.00127 0.00281 0.02390 9 R9 -0.00060 -0.00134 -0.00144 0.02550 10 R10 -0.03667 0.02076 -0.00136 0.02756 11 R11 -0.00041 -0.00109 0.00112 0.02915 12 R12 -0.00113 0.00043 -0.00557 0.03483 13 R13 0.04034 -0.02805 0.00035 0.03876 14 R14 -0.00003 -0.00050 -0.00325 0.04411 15 R15 0.00231 0.00202 -0.00462 0.05407 16 R16 0.00253 -0.00116 -0.00226 0.07379 17 A1 0.10915 0.09977 0.00142 0.08235 18 A2 -0.01379 -0.04163 -0.00278 0.09762 19 A3 -0.00630 -0.01628 -0.00410 0.10594 20 A4 -0.02691 -0.02602 0.00152 0.11093 21 A5 0.00638 0.04416 0.00515 0.11330 22 A6 -0.01344 -0.00566 -0.00181 0.12164 23 A7 -0.01124 0.01013 -0.00142 0.13452 24 A8 -0.00056 -0.01054 -0.00121 0.13766 25 A9 0.01181 0.00085 -0.00226 0.15933 26 A10 -0.08157 -0.09293 -0.00136 0.16024 27 A11 -0.00355 -0.00952 0.00132 0.17973 28 A12 0.00578 0.00891 -0.00533 0.21408 29 A13 0.02177 0.03784 0.00001 0.36028 30 A14 0.00519 -0.00675 -0.00013 0.36030 31 A15 0.01014 0.01533 0.00015 0.36031 32 A16 -0.06856 0.04735 0.00023 0.36039 33 A17 -0.00251 0.01454 -0.00172 0.36055 34 A18 0.02455 -0.03048 -0.00005 0.36059 35 A19 0.00281 0.00057 0.00025 0.36059 36 A20 -0.00559 -0.00410 -0.00263 0.36091 37 A21 0.00928 -0.00197 0.00000 0.36369 38 A22 -0.02947 -0.01185 0.00267 0.36380 39 A23 0.01687 0.00419 -0.00176 0.41514 40 A24 0.01329 0.00888 0.00071 0.44321 41 A25 0.08988 0.02154 -0.00004 0.46377 42 A26 0.01613 -0.05671 0.00217 0.46494 43 A27 -0.03781 -0.02019 0.000001000.00000 44 A28 -0.00507 0.00177 0.000001000.00000 45 A29 -0.00334 0.03050 0.000001000.00000 46 A30 -0.01888 -0.00781 0.000001000.00000 47 D1 0.07541 0.24119 0.000001000.00000 48 D2 0.07326 0.14513 0.000001000.00000 49 D3 0.06700 0.24484 0.000001000.00000 50 D4 0.06485 0.14878 0.000001000.00000 51 D5 -0.01167 0.10103 0.000001000.00000 52 D6 -0.01383 0.00497 0.000001000.00000 53 D7 -0.01612 0.16484 0.000001000.00000 54 D8 0.02161 0.14186 0.000001000.00000 55 D9 0.05255 0.22348 0.000001000.00000 56 D10 -0.10149 0.12841 0.000001000.00000 57 D11 -0.06376 0.10543 0.000001000.00000 58 D12 -0.03282 0.18705 0.000001000.00000 59 D13 -0.04418 0.10152 0.000001000.00000 60 D14 -0.00645 0.07854 0.000001000.00000 61 D15 0.02449 0.16017 0.000001000.00000 62 D16 0.06302 0.00869 0.000001000.00000 63 D17 0.04277 -0.03416 0.000001000.00000 64 D18 -0.01767 -0.10651 0.000001000.00000 65 D19 0.06511 0.10376 0.000001000.00000 66 D20 0.04486 0.06091 0.000001000.00000 67 D21 -0.01557 -0.01144 0.000001000.00000 68 D22 -0.01749 0.23218 0.000001000.00000 69 D23 0.02855 0.19004 0.000001000.00000 70 D24 0.07326 0.16982 0.000001000.00000 71 D25 -0.11906 0.09849 0.000001000.00000 72 D26 -0.07302 0.05634 0.000001000.00000 73 D27 -0.02832 0.03612 0.000001000.00000 74 D28 -0.06577 0.16168 0.000001000.00000 75 D29 -0.01973 0.11954 0.000001000.00000 76 D30 0.02497 0.09931 0.000001000.00000 77 D31 -0.06893 0.11201 0.000001000.00000 78 D32 -0.07778 0.09799 0.000001000.00000 79 D33 0.01544 0.03429 0.000001000.00000 80 D34 0.00659 0.02028 0.000001000.00000 81 D35 -0.03266 0.07459 0.000001000.00000 82 D36 -0.04151 0.06057 0.000001000.00000 83 D37 -0.08716 -0.00511 0.000001000.00000 84 D38 -0.00027 -0.06370 0.000001000.00000 85 D39 -0.08697 0.00848 0.000001000.00000 86 D40 -0.07815 0.00853 0.000001000.00000 87 D41 0.00874 -0.05005 0.000001000.00000 88 D42 -0.07796 0.02213 0.000001000.00000 RFO step: Lambda0=3.399148651D-02 Lambda=-1.84466841D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.12480850 RMS(Int)= 0.03261178 Iteration 2 RMS(Cart)= 0.04106311 RMS(Int)= 0.00338575 Iteration 3 RMS(Cart)= 0.00088346 RMS(Int)= 0.00332545 Iteration 4 RMS(Cart)= 0.00000409 RMS(Int)= 0.00332545 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00332545 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60960 -0.00176 0.00000 0.03464 0.03937 2.64897 R2 6.17118 -0.00160 0.00000 -0.01133 -0.01264 6.15854 R3 2.03033 -0.00085 0.00000 0.00149 0.00149 2.03182 R4 2.02268 0.00159 0.00000 0.00242 0.00242 2.02510 R5 2.62511 -0.00082 0.00000 -0.03064 -0.02465 2.60045 R6 2.03145 0.00244 0.00000 0.00781 0.00781 2.03926 R7 7.94093 -0.03612 0.00000 0.03685 0.03167 7.97260 R8 2.02972 -0.00183 0.00000 -0.00551 -0.00551 2.02421 R9 2.02381 0.00124 0.00000 0.00323 0.00323 2.02704 R10 2.61513 -0.00032 0.00000 0.01592 0.02145 2.63659 R11 2.02029 0.00078 0.00000 0.00009 0.00009 2.02039 R12 2.02731 -0.00047 0.00000 -0.00079 -0.00079 2.02651 R13 2.62490 -0.00166 0.00000 -0.04665 -0.04405 2.58084 R14 2.03555 0.00052 0.00000 0.00183 0.00183 2.03738 R15 2.02610 0.00117 0.00000 0.00682 0.00682 2.03292 R16 2.02731 -0.00127 0.00000 -0.00596 -0.00596 2.02135 A1 0.98579 -0.00502 0.00000 0.01098 0.02057 1.00636 A2 2.04465 0.00195 0.00000 -0.01739 -0.02149 2.02316 A3 2.10214 0.00178 0.00000 0.01030 0.00881 2.11095 A4 2.31184 -0.00088 0.00000 -0.05001 -0.05301 2.25883 A5 1.76295 -0.00014 0.00000 0.06443 0.06339 1.82633 A6 2.03552 -0.00027 0.00000 -0.00854 -0.00627 2.02924 A7 2.25800 -0.00296 0.00000 -0.00115 -0.00030 2.25770 A8 2.02313 0.00104 0.00000 -0.00834 -0.01111 2.01202 A9 2.00204 0.00191 0.00000 0.01001 0.00709 2.00913 A10 0.89897 0.00358 0.00000 -0.06112 -0.05474 0.84422 A11 2.09650 0.00014 0.00000 0.01135 0.00703 2.10353 A12 2.12002 -0.00217 0.00000 -0.01026 -0.01509 2.10493 A13 2.38395 -0.00309 0.00000 0.00289 -0.00006 2.38389 A14 1.62984 -0.00223 0.00000 -0.06000 -0.05953 1.57031 A15 2.04107 0.00221 0.00000 0.03108 0.02989 2.07096 A16 0.80868 0.00019 0.00000 0.06226 0.07066 0.87933 A17 1.72377 -0.00136 0.00000 0.02148 0.01920 1.74297 A18 2.29090 0.00054 0.00000 -0.05391 -0.05591 2.23499 A19 2.15721 -0.00058 0.00000 -0.00304 -0.00549 2.15172 A20 2.05726 0.00042 0.00000 0.00407 0.00524 2.06249 A21 2.05760 0.00030 0.00000 -0.00583 -0.00559 2.05201 A22 2.26061 -0.00314 0.00000 -0.04533 -0.03864 2.22198 A23 2.01859 -0.00033 0.00000 0.00384 0.00089 2.01948 A24 1.99851 0.00345 0.00000 0.04254 0.03891 2.03742 A25 1.20040 -0.00099 0.00000 0.00022 0.00418 1.20458 A26 1.55657 -0.00414 0.00000 -0.18069 -0.17935 1.37723 A27 2.30144 0.00228 0.00000 0.01415 0.00731 2.30874 A28 2.10241 -0.00215 0.00000 -0.00540 -0.01399 2.08842 A29 2.13186 0.00012 0.00000 0.06696 0.06257 2.19443 A30 1.98605 0.00270 0.00000 0.00829 0.00104 1.98709 D1 1.38649 -0.00649 0.00000 0.25504 0.25863 1.64512 D2 -1.74896 -0.00413 0.00000 0.14458 0.14657 -1.60240 D3 -2.71903 -0.00926 0.00000 0.20413 0.20796 -2.51107 D4 0.42870 -0.00690 0.00000 0.09366 0.09590 0.52460 D5 -0.06041 -0.00159 0.00000 0.16659 0.16556 0.10515 D6 3.08732 0.00077 0.00000 0.05613 0.05350 3.14082 D7 -2.88852 -0.00318 0.00000 0.26443 0.26615 -2.62237 D8 1.24224 -0.00304 0.00000 0.18480 0.18511 1.42735 D9 -0.88597 -0.00386 0.00000 0.35431 0.35412 -0.53185 D10 1.68760 -0.00234 0.00000 0.25352 0.25263 1.94023 D11 -0.46482 -0.00219 0.00000 0.17388 0.17158 -0.29324 D12 -2.59304 -0.00301 0.00000 0.34340 0.34060 -2.25244 D13 -0.80530 -0.00019 0.00000 0.23332 0.23589 -0.56941 D14 -2.95772 -0.00005 0.00000 0.15369 0.15485 -2.80287 D15 1.19725 -0.00086 0.00000 0.32321 0.32387 1.52111 D16 -1.04833 -0.00100 0.00000 0.00727 0.00420 -1.04413 D17 3.00587 0.00261 0.00000 0.01711 0.01365 3.01952 D18 0.11279 0.00144 0.00000 -0.14081 -0.14054 -0.02775 D19 2.08719 -0.00334 0.00000 0.11658 0.11605 2.20324 D20 -0.14180 0.00028 0.00000 0.12643 0.12551 -0.01629 D21 -3.03488 -0.00090 0.00000 -0.03149 -0.02868 -3.06356 D22 -2.77403 -0.00503 0.00000 0.33762 0.33594 -2.43810 D23 -0.52570 -0.00452 0.00000 0.27392 0.27612 -0.24959 D24 1.91597 -0.00537 0.00000 0.22729 0.22762 2.14359 D25 -1.11078 0.00090 0.00000 0.29354 0.29279 -0.81799 D26 1.13755 0.00141 0.00000 0.22985 0.23297 1.37052 D27 -2.70396 0.00056 0.00000 0.18321 0.18448 -2.51948 D28 1.26818 -0.00219 0.00000 0.25993 0.25625 1.52443 D29 -2.76667 -0.00167 0.00000 0.19624 0.19643 -2.57025 D30 -0.32500 -0.00253 0.00000 0.14960 0.14793 -0.17707 D31 1.07747 -0.00332 0.00000 0.12993 0.12696 1.20443 D32 -1.94450 -0.00338 0.00000 0.11508 0.11092 -1.83357 D33 -0.10219 -0.00188 0.00000 0.01859 0.01690 -0.08529 D34 -3.12415 -0.00194 0.00000 0.00373 0.00086 -3.12329 D35 -3.08045 -0.00289 0.00000 0.05407 0.05547 -3.02498 D36 0.18077 -0.00296 0.00000 0.03922 0.03943 0.22020 D37 -1.08858 0.00231 0.00000 0.08770 0.08161 -1.00697 D38 0.23360 -0.00253 0.00000 -0.14116 -0.14266 0.09094 D39 2.97845 0.00011 0.00000 0.07174 0.06873 3.04717 D40 1.93451 0.00217 0.00000 0.10033 0.09561 2.03012 D41 -3.02650 -0.00267 0.00000 -0.12853 -0.12866 3.12802 D42 -0.28165 -0.00004 0.00000 0.08437 0.08272 -0.19893 Item Value Threshold Converged? Maximum Force 0.036115 0.000450 NO RMS Force 0.004658 0.000300 NO Maximum Displacement 0.567943 0.001800 NO RMS Displacement 0.157567 0.001200 NO Predicted change in Energy= 1.704386D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.089730 1.998116 0.742738 2 6 0 -4.480260 2.242553 -0.495718 3 6 0 -4.091683 1.350034 -1.468379 4 6 0 -2.952466 1.763241 2.572747 5 6 0 -2.172910 1.465378 1.454618 6 6 0 -1.860882 2.297455 0.417560 7 1 0 -5.814192 2.725726 1.061762 8 1 0 -4.381150 3.283313 -0.763138 9 1 0 -1.859879 0.437761 1.363041 10 1 0 -2.161752 3.329649 0.454198 11 1 0 -1.194480 2.069476 -0.387482 12 1 0 -5.234607 0.997414 1.097713 13 1 0 -3.736350 1.699313 -2.416609 14 1 0 -4.219634 0.294880 -1.323878 15 1 0 -3.341414 2.738601 2.773887 16 1 0 -3.015331 1.032709 3.355293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401776 0.000000 3 C 2.511005 1.376101 0.000000 4 C 2.823473 3.461123 4.218917 0.000000 5 C 3.049332 3.119564 3.498415 1.395221 0.000000 6 C 3.258957 2.774568 3.070968 2.474221 1.365724 7 H 1.075192 2.106792 3.355769 3.376230 3.873209 8 H 2.102731 1.079128 2.078154 3.934449 3.619345 9 H 3.640250 3.684923 3.718888 2.100961 1.078134 10 H 3.229441 2.731226 3.367464 2.750839 2.115767 11 H 4.056533 3.292115 3.174858 3.456480 2.171542 12 H 1.071635 2.158340 2.831156 2.823187 3.117749 13 H 3.449984 2.130336 1.071166 5.050963 4.181563 14 H 2.815845 2.132418 1.072661 4.352642 3.644062 15 H 2.780376 3.497621 4.526350 1.069142 2.174159 16 H 3.472835 4.294185 4.952478 1.072384 2.123544 6 7 8 9 10 6 C 0.000000 7 H 4.028284 0.000000 8 H 2.952578 2.386372 0.000000 9 H 2.086240 4.578444 4.355986 0.000000 10 H 1.075775 3.751556 2.531755 3.046333 0.000000 11 H 1.069654 4.885971 3.430654 2.483864 1.797798 12 H 3.678958 1.823259 3.068630 3.431093 3.910993 13 H 3.450748 4.179715 2.378821 4.404362 3.657716 14 H 3.550580 3.760706 3.044872 3.578881 4.075077 15 H 2.817599 3.007685 3.726703 3.078847 2.668689 16 H 3.400383 3.995023 4.887960 2.378676 3.797484 11 12 13 14 15 11 H 0.000000 12 H 4.435961 0.000000 13 H 3.273451 3.884313 0.000000 14 H 3.630094 2.718056 1.843923 0.000000 15 H 3.879602 3.070093 5.308233 4.851260 0.000000 16 H 4.289376 3.165927 5.854833 4.887676 1.831510 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.773060 1.462181 0.083333 2 6 0 1.437346 0.259931 0.363144 3 6 0 1.998932 -0.649073 -0.504027 4 6 0 -1.956205 0.761678 -0.096676 5 6 0 -1.494223 -0.529415 -0.354152 6 6 0 -0.816828 -1.351952 0.500115 7 1 0 0.937415 2.263384 0.781258 8 1 0 1.610429 0.061825 1.409716 9 1 0 -1.610959 -0.874198 -1.368977 10 1 0 -0.662128 -1.048573 1.520565 11 1 0 -0.544885 -2.367881 0.304935 12 1 0 0.555192 1.749500 -0.925817 13 1 0 2.573427 -1.472921 -0.131704 14 1 0 1.942787 -0.498688 -1.564609 15 1 0 -1.885909 1.229707 0.862006 16 1 0 -2.567859 1.237741 -0.837790 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7675949 2.4099952 1.8473274 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.5055688618 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.08D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Computational\Tutorial\Chair Boat\boat_ts_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999873 -0.010224 0.008120 0.009183 Ang= -1.83 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723207. 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) = -231.526582571 A.U. after 16 cycles NFock= 16 Conv=0.18D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002989930 -0.015860046 0.005824795 2 6 -0.009833334 -0.003125891 -0.017877729 3 6 0.006375324 0.017572622 0.038492733 4 6 -0.018022999 0.007680769 -0.030823628 5 6 0.010633061 -0.001199228 -0.010583668 6 6 -0.000822554 0.002652245 0.006464400 7 1 0.008360204 0.002238389 0.011017809 8 1 -0.001345480 -0.000411984 -0.000351535 9 1 0.004172202 0.001661415 0.002787302 10 1 -0.002129526 -0.001739454 -0.000490305 11 1 0.001321064 -0.008739263 0.002815296 12 1 -0.005116176 -0.001093444 -0.005650937 13 1 0.001839597 -0.001265626 0.000135280 14 1 0.002212935 -0.000634347 -0.001374508 15 1 0.008584352 0.003299186 0.001424372 16 1 -0.009218601 -0.001035343 -0.001809677 ------------------------------------------------------------------- Cartesian Forces: Max 0.038492733 RMS 0.009925940 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030279102 RMS 0.005702600 Search for a saddle point. Step number 10 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01435 0.00867 0.00974 0.01775 0.02134 Eigenvalues --- 0.02154 0.02364 0.02451 0.02612 0.02708 Eigenvalues --- 0.03056 0.03351 0.04200 0.04824 0.05201 Eigenvalues --- 0.07453 0.07960 0.10005 0.10442 0.10982 Eigenvalues --- 0.11569 0.12300 0.13273 0.13957 0.15930 Eigenvalues --- 0.15949 0.17813 0.21389 0.36028 0.36030 Eigenvalues --- 0.36031 0.36039 0.36056 0.36059 0.36059 Eigenvalues --- 0.36091 0.36369 0.36381 0.41342 0.43891 Eigenvalues --- 0.46405 0.464391000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D1 D22 D3 D9 1 0.36758 0.29565 0.28110 0.26909 0.23034 D2 D23 D28 D7 D4 1 0.20551 0.20363 0.19826 0.19333 0.17896 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03226 0.05331 -0.01382 -0.01435 2 R2 -0.63644 -0.03950 -0.02280 0.00867 3 R3 0.00223 0.00219 0.00218 0.00974 4 R4 0.00230 -0.00237 0.00220 0.01775 5 R5 -0.05027 -0.03865 0.00105 0.02134 6 R6 -0.00022 -0.00119 -0.00012 0.02154 7 R7 0.63529 0.36758 0.00203 0.02364 8 R8 -0.00100 0.00220 -0.00155 0.02451 9 R9 -0.00082 -0.00138 -0.00505 0.02612 10 R10 -0.03162 0.03584 -0.00006 0.02708 11 R11 -0.00047 -0.00090 -0.00064 0.03056 12 R12 -0.00112 0.00033 -0.00589 0.03351 13 R13 0.04569 -0.05020 -0.00399 0.04200 14 R14 -0.00012 -0.00183 -0.00862 0.04824 15 R15 0.00189 0.00006 0.00146 0.05201 16 R16 0.00278 0.00012 -0.00759 0.07453 17 A1 0.10810 0.12512 0.00438 0.07960 18 A2 -0.01244 -0.04911 -0.00373 0.10005 19 A3 -0.00914 -0.02928 -0.00279 0.10442 20 A4 -0.02721 -0.05905 -0.00078 0.10982 21 A5 0.00750 0.07668 -0.00721 0.11569 22 A6 -0.01362 -0.00601 0.00475 0.12300 23 A7 0.00270 -0.01244 0.00378 0.13273 24 A8 -0.00976 -0.00422 0.00579 0.13957 25 A9 0.00740 0.00921 -0.00384 0.15930 26 A10 -0.08437 -0.13083 0.00226 0.15949 27 A11 -0.00198 -0.00028 0.03077 0.17813 28 A12 -0.00070 -0.00842 -0.01270 0.21389 29 A13 0.02324 0.04332 -0.00017 0.36028 30 A14 0.01256 0.01012 0.00034 0.36030 31 A15 0.00698 0.01527 -0.00096 0.36031 32 A16 -0.07492 0.10988 -0.00035 0.36039 33 A17 -0.00859 0.02475 0.00038 0.36056 34 A18 0.03357 -0.06371 0.00004 0.36059 35 A19 0.00532 -0.01052 -0.00094 0.36059 36 A20 -0.00855 -0.00064 0.00015 0.36091 37 A21 0.01178 -0.00366 -0.00054 0.36369 38 A22 -0.04048 -0.04674 -0.00064 0.36381 39 A23 0.02402 0.02113 -0.00269 0.41342 40 A24 0.01697 0.02531 0.00020 0.43891 41 A25 0.08555 -0.03276 0.01505 0.46405 42 A26 0.02234 -0.05715 0.01986 0.46439 43 A27 -0.04333 -0.01609 0.000001000.00000 44 A28 0.00450 -0.02634 0.000001000.00000 45 A29 0.00333 0.04831 0.000001000.00000 46 A30 -0.02163 -0.00417 0.000001000.00000 47 D1 0.06419 0.29565 0.000001000.00000 48 D2 0.06859 0.20551 0.000001000.00000 49 D3 0.05644 0.26909 0.000001000.00000 50 D4 0.06084 0.17896 0.000001000.00000 51 D5 -0.01875 0.09662 0.000001000.00000 52 D6 -0.01436 0.00649 0.000001000.00000 53 D7 -0.04427 0.19333 0.000001000.00000 54 D8 0.01148 0.17052 0.000001000.00000 55 D9 0.02770 0.23034 0.000001000.00000 56 D10 -0.12052 0.13923 0.000001000.00000 57 D11 -0.06478 0.11642 0.000001000.00000 58 D12 -0.04855 0.17624 0.000001000.00000 59 D13 -0.06337 0.10978 0.000001000.00000 60 D14 -0.00763 0.08698 0.000001000.00000 61 D15 0.00860 0.14680 0.000001000.00000 62 D16 0.07009 0.02909 0.000001000.00000 63 D17 0.04321 -0.02048 0.000001000.00000 64 D18 -0.01109 -0.10355 0.000001000.00000 65 D19 0.06656 0.11977 0.000001000.00000 66 D20 0.03968 0.07020 0.000001000.00000 67 D21 -0.01462 -0.01287 0.000001000.00000 68 D22 -0.01950 0.28110 0.000001000.00000 69 D23 0.02342 0.20363 0.000001000.00000 70 D24 0.06860 0.16060 0.000001000.00000 71 D25 -0.12788 0.11163 0.000001000.00000 72 D26 -0.08495 0.03416 0.000001000.00000 73 D27 -0.03977 -0.00887 0.000001000.00000 74 D28 -0.07304 0.19826 0.000001000.00000 75 D29 -0.03012 0.12079 0.000001000.00000 76 D30 0.01507 0.07776 0.000001000.00000 77 D31 -0.07703 0.13012 0.000001000.00000 78 D32 -0.08462 0.13173 0.000001000.00000 79 D33 0.01132 -0.02169 0.000001000.00000 80 D34 0.00373 -0.02007 0.000001000.00000 81 D35 -0.04027 0.06588 0.000001000.00000 82 D36 -0.04786 0.06749 0.000001000.00000 83 D37 -0.09361 0.01539 0.000001000.00000 84 D38 0.00500 -0.07062 0.000001000.00000 85 D39 -0.09281 0.05186 0.000001000.00000 86 D40 -0.08564 0.01349 0.000001000.00000 87 D41 0.01297 -0.07252 0.000001000.00000 88 D42 -0.08484 0.04996 0.000001000.00000 RFO step: Lambda0=8.399910070D-03 Lambda=-2.61235284D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.561 Iteration 1 RMS(Cart)= 0.10257692 RMS(Int)= 0.00414939 Iteration 2 RMS(Cart)= 0.00553218 RMS(Int)= 0.00144641 Iteration 3 RMS(Cart)= 0.00001115 RMS(Int)= 0.00144638 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00144638 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64897 0.00837 0.00000 0.02874 0.02889 2.67787 R2 6.15854 0.00094 0.00000 -0.06231 -0.06124 6.09729 R3 2.03182 -0.00085 0.00000 -0.00048 -0.00048 2.03134 R4 2.02510 -0.00016 0.00000 -0.00130 -0.00130 2.02380 R5 2.60045 -0.01312 0.00000 -0.03320 -0.03231 2.56814 R6 2.03926 -0.00043 0.00000 -0.00113 -0.00113 2.03813 R7 7.97260 -0.03028 0.00000 -0.20427 -0.20540 7.76720 R8 2.02421 0.00008 0.00000 0.00095 0.00095 2.02516 R9 2.02704 0.00017 0.00000 0.00000 0.00000 2.02703 R10 2.63659 0.00839 0.00000 0.02040 0.02047 2.65705 R11 2.02039 0.00015 0.00000 -0.00016 -0.00016 2.02022 R12 2.02651 -0.00007 0.00000 -0.00003 -0.00003 2.02648 R13 2.58084 -0.01488 0.00000 -0.04030 -0.04055 2.54030 R14 2.03738 -0.00061 0.00000 -0.00159 -0.00159 2.03579 R15 2.03292 -0.00109 0.00000 -0.00156 -0.00156 2.03136 R16 2.02135 0.00057 0.00000 0.00098 0.00098 2.02233 A1 1.00636 0.00411 0.00000 0.03243 0.03345 1.03981 A2 2.02316 -0.00307 0.00000 -0.01323 -0.01321 2.00996 A3 2.11095 0.00190 0.00000 -0.01293 -0.01469 2.09626 A4 2.25883 -0.00803 0.00000 -0.05106 -0.05292 2.20592 A5 1.82633 0.00403 0.00000 0.05682 0.05932 1.88566 A6 2.02924 0.00141 0.00000 -0.00092 -0.00110 2.02815 A7 2.25770 -0.00696 0.00000 -0.02607 -0.02513 2.23257 A8 2.01202 0.00360 0.00000 0.00966 0.00933 2.02136 A9 2.00913 0.00356 0.00000 0.01498 0.01423 2.02336 A10 0.84422 -0.00740 0.00000 -0.07165 -0.06930 0.77493 A11 2.10353 0.00762 0.00000 0.01584 0.01621 2.11973 A12 2.10493 -0.00473 0.00000 -0.01485 -0.01623 2.08871 A13 2.38389 0.00241 0.00000 0.01616 0.01590 2.39979 A14 1.57031 0.00093 0.00000 0.00502 0.00402 1.57434 A15 2.07096 -0.00262 0.00000 0.00322 0.00300 2.07396 A16 0.87933 0.01023 0.00000 0.08998 0.09046 0.96979 A17 1.74297 -0.00070 0.00000 0.02091 0.02446 1.76743 A18 2.23499 -0.00526 0.00000 -0.05583 -0.05914 2.17585 A19 2.15172 0.00208 0.00000 -0.00976 -0.01412 2.13760 A20 2.06249 -0.00528 0.00000 0.00067 0.00460 2.06709 A21 2.05201 0.00240 0.00000 -0.00249 -0.00392 2.04809 A22 2.22198 -0.01042 0.00000 -0.05345 -0.05272 2.16926 A23 2.01948 0.00497 0.00000 0.02331 0.02279 2.04227 A24 2.03742 0.00541 0.00000 0.02823 0.02779 2.06521 A25 1.20458 -0.00941 0.00000 -0.06655 -0.06307 1.14150 A26 1.37723 0.00016 0.00000 -0.03992 -0.04090 1.33633 A27 2.30874 0.00506 0.00000 0.01680 0.01586 2.32461 A28 2.08842 -0.00591 0.00000 -0.02748 -0.03030 2.05812 A29 2.19443 0.00472 0.00000 0.03620 0.03444 2.22887 A30 1.98709 0.00155 0.00000 0.00674 0.00667 1.99376 D1 1.64512 0.00235 0.00000 0.13340 0.13548 1.78060 D2 -1.60240 0.00518 0.00000 0.11717 0.11913 -1.48327 D3 -2.51107 -0.00517 0.00000 0.08394 0.08482 -2.42625 D4 0.52460 -0.00234 0.00000 0.06770 0.06847 0.59307 D5 0.10515 -0.00435 0.00000 0.02898 0.02995 0.13510 D6 3.14082 -0.00152 0.00000 0.01274 0.01360 -3.12877 D7 -2.62237 -0.00328 0.00000 0.10884 0.10816 -2.51421 D8 1.42735 -0.00123 0.00000 0.07991 0.07786 1.50521 D9 -0.53185 -0.00429 0.00000 0.10406 0.10379 -0.42806 D10 1.94023 -0.00618 0.00000 0.07706 0.07725 2.01748 D11 -0.29324 -0.00412 0.00000 0.04813 0.04694 -0.24629 D12 -2.25244 -0.00718 0.00000 0.07228 0.07287 -2.17957 D13 -0.56941 -0.00351 0.00000 0.05951 0.06002 -0.50939 D14 -2.80287 -0.00145 0.00000 0.03058 0.02972 -2.77316 D15 1.52111 -0.00451 0.00000 0.05473 0.05564 1.57676 D16 -1.04413 0.00371 0.00000 0.03519 0.03691 -1.00722 D17 3.01952 0.00607 0.00000 0.02885 0.02882 3.04834 D18 -0.02775 0.00286 0.00000 -0.02394 -0.02253 -0.05028 D19 2.20324 0.00088 0.00000 0.05166 0.05353 2.25677 D20 -0.01629 0.00324 0.00000 0.04532 0.04544 0.02914 D21 -3.06356 0.00003 0.00000 -0.00747 -0.00592 -3.06948 D22 -2.43810 -0.00439 0.00000 0.14506 0.14273 -2.29537 D23 -0.24959 -0.00479 0.00000 0.07949 0.08035 -0.16923 D24 2.14359 -0.00746 0.00000 0.04195 0.04361 2.18720 D25 -0.81799 -0.00112 0.00000 0.08543 0.08291 -0.73508 D26 1.37052 -0.00152 0.00000 0.01986 0.02054 1.39106 D27 -2.51948 -0.00419 0.00000 -0.01768 -0.01621 -2.53569 D28 1.52443 -0.00195 0.00000 0.11517 0.11163 1.63606 D29 -2.57025 -0.00235 0.00000 0.04961 0.04925 -2.52100 D30 -0.17707 -0.00502 0.00000 0.01207 0.01251 -0.16456 D31 1.20443 0.00086 0.00000 0.06534 0.06488 1.26931 D32 -1.83357 0.00095 0.00000 0.08613 0.08543 -1.74814 D33 -0.08529 -0.00528 0.00000 -0.06121 -0.05998 -0.14526 D34 -3.12329 -0.00519 0.00000 -0.04042 -0.03942 3.12047 D35 -3.02498 -0.00083 0.00000 0.00715 0.00766 -3.01731 D36 0.22020 -0.00074 0.00000 0.02794 0.02821 0.24842 D37 -1.00697 0.00292 0.00000 0.06439 0.06359 -0.94338 D38 0.09094 -0.00046 0.00000 -0.02562 -0.02422 0.06672 D39 3.04717 0.00211 0.00000 0.08185 0.08141 3.12858 D40 2.03012 0.00280 0.00000 0.04310 0.04245 2.07256 D41 3.12802 -0.00059 0.00000 -0.04691 -0.04536 3.08267 D42 -0.19893 0.00198 0.00000 0.06056 0.06027 -0.13866 Item Value Threshold Converged? Maximum Force 0.030279 0.000450 NO RMS Force 0.005703 0.000300 NO Maximum Displacement 0.325553 0.001800 NO RMS Displacement 0.102538 0.001200 NO Predicted change in Energy=-8.778956D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.985366 1.984494 0.796953 2 6 0 -4.415731 2.212123 -0.480456 3 6 0 -4.173191 1.302717 -1.460784 4 6 0 -3.050609 1.756431 2.467051 5 6 0 -2.162501 1.476342 1.413581 6 6 0 -1.797746 2.365668 0.473844 7 1 0 -5.686924 2.730367 1.124027 8 1 0 -4.251134 3.244916 -0.744031 9 1 0 -1.847356 0.452640 1.298359 10 1 0 -2.161667 3.372952 0.565794 11 1 0 -1.121088 2.215800 -0.341595 12 1 0 -5.167347 0.984216 1.133491 13 1 0 -3.813719 1.602270 -2.424901 14 1 0 -4.380612 0.264986 -1.285607 15 1 0 -3.404120 2.744198 2.672540 16 1 0 -3.187606 1.015497 3.230087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.417065 0.000000 3 C 2.494359 1.359003 0.000000 4 C 2.566033 3.280093 4.110223 0.000000 5 C 2.933772 3.034105 3.512122 1.406052 0.000000 6 C 3.226549 2.790718 3.242744 2.431811 1.344267 7 H 1.074936 2.111605 3.318256 3.114871 3.752063 8 H 2.121885 1.078530 2.071702 3.737365 3.485044 9 H 3.527760 3.585598 3.707427 2.124507 1.077292 10 H 3.155080 2.742802 3.526913 2.649176 2.077467 11 H 4.035151 3.297571 3.376631 3.438395 2.170711 12 H 1.070948 2.162755 2.796436 2.618258 3.057734 13 H 3.449522 2.124901 1.071668 4.953513 4.180470 14 H 2.767579 2.107331 1.072659 4.251560 3.697705 15 H 2.568134 3.353780 4.444514 1.069055 2.175788 16 H 3.176639 4.087583 4.801890 1.072369 2.136097 6 7 8 9 10 6 C 0.000000 7 H 3.959981 0.000000 8 H 2.876701 2.411617 0.000000 9 H 2.083738 4.467742 4.212638 0.000000 10 H 1.074948 3.626565 2.469394 3.027154 0.000000 11 H 1.070172 4.822831 3.319372 2.515085 1.801433 12 H 3.701047 1.821838 3.078198 3.366318 3.881037 13 H 3.612429 4.168500 2.390595 4.364734 3.848226 14 H 3.765598 3.686583 3.031510 3.623463 4.243920 15 H 2.749179 2.758492 3.555434 3.092430 2.525351 16 H 3.369205 3.690916 4.679211 2.417571 3.702512 11 12 13 14 15 11 H 0.000000 12 H 4.479385 0.000000 13 H 3.459313 3.857001 0.000000 14 H 3.914248 2.643536 1.845992 0.000000 15 H 3.817912 2.928340 5.239816 4.771473 0.000000 16 H 4.297457 2.883759 5.719721 4.730542 1.829247 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.689975 1.398094 0.158880 2 6 0 1.380728 0.183238 0.393530 3 6 0 2.050925 -0.583626 -0.506271 4 6 0 -1.793473 0.821503 -0.131903 5 6 0 -1.459319 -0.514727 -0.414416 6 6 0 -0.936096 -1.370080 0.480939 7 1 0 0.821665 2.151901 0.913812 8 1 0 1.472407 -0.112950 1.426532 9 1 0 -1.527929 -0.829411 -1.442437 10 1 0 -0.819567 -1.029590 1.493856 11 1 0 -0.672661 -2.396191 0.329390 12 1 0 0.548846 1.751086 -0.842323 13 1 0 2.610783 -1.444592 -0.200051 14 1 0 2.055988 -0.304917 -1.542076 15 1 0 -1.774320 1.220661 0.859653 16 1 0 -2.311652 1.387594 -0.880907 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8181193 2.4956254 1.9231939 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.7655349667 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.77D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Computational\Tutorial\Chair Boat\boat_ts_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999654 -0.019985 0.015423 0.007384 Ang= -3.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723390. 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) = -231.541567179 A.U. after 15 cycles NFock= 15 Conv=0.52D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.013323985 -0.021710888 0.028440035 2 6 -0.004759768 -0.004694800 -0.029974855 3 6 0.001518573 0.016514225 0.034043219 4 6 -0.041278240 0.011532351 -0.031323494 5 6 0.020300296 0.001030319 -0.017426811 6 6 0.002038205 0.005411989 0.008153161 7 1 0.006516735 0.000990553 0.010814877 8 1 0.000313023 -0.000378363 0.001235097 9 1 0.003079556 0.001259283 0.003664869 10 1 0.000966567 0.001183364 -0.001801705 11 1 0.000759319 -0.009687637 0.002391699 12 1 -0.009928537 -0.001715573 -0.008664878 13 1 0.000600959 -0.001114803 0.000193037 14 1 0.002261376 -0.001889937 -0.003175435 15 1 0.013596866 0.003978988 0.005772112 16 1 -0.009308916 -0.000709069 -0.002340927 ------------------------------------------------------------------- Cartesian Forces: Max 0.041278240 RMS 0.013138513 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031153449 RMS 0.008818028 Search for a saddle point. Step number 11 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06282 -0.00167 0.00994 0.01782 0.02113 Eigenvalues --- 0.02141 0.02450 0.02657 0.02830 0.02898 Eigenvalues --- 0.03051 0.03475 0.04365 0.04901 0.05402 Eigenvalues --- 0.07240 0.08040 0.10061 0.10297 0.10932 Eigenvalues --- 0.11600 0.12239 0.13121 0.14189 0.15832 Eigenvalues --- 0.15906 0.16563 0.21564 0.36028 0.36030 Eigenvalues --- 0.36032 0.36040 0.36056 0.36059 0.36059 Eigenvalues --- 0.36090 0.36369 0.36381 0.40886 0.43465 Eigenvalues --- 0.45718 0.463531000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D1 D2 D22 A10 D3 1 0.30002 0.28330 0.24651 -0.22211 0.21741 A16 A25 D4 D32 R7 1 0.20484 -0.20258 0.20069 0.19646 -0.19618 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02708 0.10878 0.05072 -0.06282 2 R2 -0.62578 -0.12654 -0.03121 -0.00167 3 R3 0.00219 0.00223 0.00289 0.00994 4 R4 0.00227 0.00094 -0.00400 0.01782 5 R5 -0.04755 -0.04531 0.00137 0.02113 6 R6 -0.00014 -0.00334 -0.00033 0.02141 7 R7 0.63861 -0.19618 0.00208 0.02450 8 R8 -0.00110 0.00119 -0.00077 0.02657 9 R9 -0.00087 0.00237 0.00116 0.02830 10 R10 -0.02932 0.08996 0.00352 0.02898 11 R11 -0.00055 0.00060 -0.00118 0.03051 12 R12 -0.00117 0.00042 -0.00280 0.03475 13 R13 0.04589 -0.06708 0.00126 0.04365 14 R14 -0.00003 -0.00345 -0.00705 0.04901 15 R15 0.00191 0.00481 0.00326 0.05402 16 R16 0.00262 -0.00033 -0.00750 0.07240 17 A1 0.10203 0.13691 0.00538 0.08040 18 A2 -0.00839 -0.05674 -0.00053 0.10061 19 A3 -0.01268 -0.03512 -0.00804 0.10297 20 A4 -0.02920 -0.11447 0.00150 0.10932 21 A5 0.01308 0.14310 -0.00965 0.11600 22 A6 -0.01538 -0.01494 0.00914 0.12239 23 A7 0.01686 -0.03825 0.00765 0.13121 24 A8 -0.01646 0.01138 0.01064 0.14189 25 A9 0.00015 0.02505 -0.01490 0.15832 26 A10 -0.07900 -0.22211 0.00248 0.15906 27 A11 -0.00059 0.05718 0.03638 0.16563 28 A12 -0.00298 -0.03744 -0.00367 0.21564 29 A13 0.02313 0.05520 0.00002 0.36028 30 A14 0.01012 0.04922 0.00025 0.36030 31 A15 0.00545 -0.01542 0.00002 0.36032 32 A16 -0.08244 0.20484 0.00054 0.36040 33 A17 -0.01651 0.07829 -0.00018 0.36056 34 A18 0.04336 -0.12991 0.00003 0.36059 35 A19 0.00999 -0.02004 -0.00015 0.36059 36 A20 -0.01174 -0.01694 -0.00088 0.36090 37 A21 0.01438 -0.00580 -0.00052 0.36369 38 A22 -0.04315 -0.09892 -0.00058 0.36381 39 A23 0.02545 0.03522 0.01242 0.40886 40 A24 0.01838 0.05899 0.00220 0.43465 41 A25 0.08544 -0.20258 -0.03070 0.45718 42 A26 0.02388 0.01779 0.00327 0.46353 43 A27 -0.04706 0.05213 0.000001000.00000 44 A28 0.00930 -0.06336 0.000001000.00000 45 A29 0.00705 0.08995 0.000001000.00000 46 A30 -0.02229 -0.01645 0.000001000.00000 47 D1 0.06254 0.30002 0.000001000.00000 48 D2 0.06800 0.28330 0.000001000.00000 49 D3 0.05318 0.21741 0.000001000.00000 50 D4 0.05864 0.20069 0.000001000.00000 51 D5 -0.01594 0.02437 0.000001000.00000 52 D6 -0.01048 0.00765 0.000001000.00000 53 D7 -0.05731 0.15493 0.000001000.00000 54 D8 0.00856 0.11143 0.000001000.00000 55 D9 0.02213 0.11257 0.000001000.00000 56 D10 -0.12518 0.08933 0.000001000.00000 57 D11 -0.05931 0.04583 0.000001000.00000 58 D12 -0.04574 0.04697 0.000001000.00000 59 D13 -0.06969 0.05496 0.000001000.00000 60 D14 -0.00382 0.01146 0.000001000.00000 61 D15 0.00975 0.01260 0.000001000.00000 62 D16 0.07811 0.12921 0.000001000.00000 63 D17 0.04338 0.09375 0.000001000.00000 64 D18 -0.00851 -0.02458 0.000001000.00000 65 D19 0.07364 0.14677 0.000001000.00000 66 D20 0.03890 0.11130 0.000001000.00000 67 D21 -0.01299 -0.00703 0.000001000.00000 68 D22 -0.01092 0.24651 0.000001000.00000 69 D23 0.02838 0.12931 0.000001000.00000 70 D24 0.07356 0.08598 0.000001000.00000 71 D25 -0.12293 0.04794 0.000001000.00000 72 D26 -0.08364 -0.06927 0.000001000.00000 73 D27 -0.03846 -0.11260 0.000001000.00000 74 D28 -0.07075 0.15887 0.000001000.00000 75 D29 -0.03146 0.04166 0.000001000.00000 76 D30 0.01372 -0.00167 0.000001000.00000 77 D31 -0.08255 0.15619 0.000001000.00000 78 D32 -0.09066 0.19646 0.000001000.00000 79 D33 0.01097 -0.12554 0.000001000.00000 80 D34 0.00286 -0.08526 0.000001000.00000 81 D35 -0.04600 0.06112 0.000001000.00000 82 D36 -0.05411 0.10140 0.000001000.00000 83 D37 -0.10131 0.09113 0.000001000.00000 84 D38 0.00273 -0.01311 0.000001000.00000 85 D39 -0.09510 0.15096 0.000001000.00000 86 D40 -0.09272 0.04861 0.000001000.00000 87 D41 0.01132 -0.05563 0.000001000.00000 88 D42 -0.08650 0.10845 0.000001000.00000 RFO step: Lambda0=2.824814364D-02 Lambda=-4.01006256D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.387 Iteration 1 RMS(Cart)= 0.06962876 RMS(Int)= 0.00845023 Iteration 2 RMS(Cart)= 0.01254397 RMS(Int)= 0.00073077 Iteration 3 RMS(Cart)= 0.00003099 RMS(Int)= 0.00073059 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00073059 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67787 0.02304 0.00000 -0.01754 -0.01752 2.66035 R2 6.09729 0.00115 0.00000 0.00959 0.01063 6.10793 R3 2.03134 -0.00028 0.00000 -0.00141 -0.00141 2.02993 R4 2.02380 0.00057 0.00000 0.00097 0.00097 2.02477 R5 2.56814 -0.01197 0.00000 0.00811 0.00887 2.57701 R6 2.03813 -0.00062 0.00000 0.00033 0.00033 2.03846 R7 7.76720 -0.03115 0.00000 -0.27870 -0.27975 7.48745 R8 2.02516 -0.00028 0.00000 -0.00110 -0.00110 2.02406 R9 2.02703 0.00087 0.00000 0.00097 0.00097 2.02800 R10 2.65705 0.02173 0.00000 -0.01073 -0.01068 2.64638 R11 2.02022 0.00029 0.00000 0.00044 0.00044 2.02066 R12 2.02648 0.00001 0.00000 -0.00018 -0.00018 2.02630 R13 2.54030 -0.01676 0.00000 0.01252 0.01224 2.55254 R14 2.03579 -0.00069 0.00000 0.00048 0.00048 2.03627 R15 2.03136 0.00063 0.00000 -0.00037 -0.00037 2.03098 R16 2.02233 0.00001 0.00000 0.00017 0.00017 2.02250 A1 1.03981 0.00774 0.00000 -0.06328 -0.06198 0.97783 A2 2.00996 -0.00532 0.00000 0.02226 0.02160 2.03155 A3 2.09626 0.00226 0.00000 0.01727 0.01486 2.11112 A4 2.20592 -0.01316 0.00000 0.01392 0.01358 2.21950 A5 1.88566 0.01054 0.00000 -0.02454 -0.02352 1.86214 A6 2.02815 0.00038 0.00000 0.00545 0.00463 2.03278 A7 2.23257 -0.00631 0.00000 -0.00253 -0.00114 2.23143 A8 2.02136 0.00334 0.00000 0.00621 0.00517 2.02652 A9 2.02336 0.00335 0.00000 0.00056 -0.00054 2.02282 A10 0.77493 -0.01939 0.00000 0.04773 0.04779 0.82272 A11 2.11973 0.01487 0.00000 0.00846 0.00970 2.12943 A12 2.08871 -0.00826 0.00000 -0.00120 -0.00210 2.08660 A13 2.39979 0.00719 0.00000 -0.01620 -0.01738 2.38241 A14 1.57434 0.00374 0.00000 -0.00642 -0.00594 1.56839 A15 2.07396 -0.00632 0.00000 -0.00820 -0.00880 2.06517 A16 0.96979 0.01557 0.00000 -0.02968 -0.03003 0.93976 A17 1.76743 0.00414 0.00000 -0.00923 -0.00944 1.75799 A18 2.17585 -0.01104 0.00000 0.01457 0.01515 2.19100 A19 2.13760 0.00333 0.00000 0.00753 0.00652 2.14412 A20 2.06709 -0.00788 0.00000 -0.00286 -0.00201 2.06509 A21 2.04809 0.00226 0.00000 0.00225 0.00203 2.05013 A22 2.16926 -0.01352 0.00000 0.00695 0.00603 2.17529 A23 2.04227 0.00514 0.00000 -0.00424 -0.00363 2.03865 A24 2.06521 0.00822 0.00000 -0.00336 -0.00307 2.06214 A25 1.14150 -0.02153 0.00000 -0.00332 -0.00305 1.13845 A26 1.33633 0.00536 0.00000 0.01141 0.01199 1.34832 A27 2.32461 0.01083 0.00000 0.01851 0.01747 2.34207 A28 2.05812 -0.00905 0.00000 0.00551 0.00551 2.06363 A29 2.22887 0.01066 0.00000 -0.01141 -0.01129 2.21758 A30 1.99376 -0.00136 0.00000 0.00406 0.00359 1.99735 D1 1.78060 0.01055 0.00000 -0.12029 -0.12041 1.66019 D2 -1.48327 0.01468 0.00000 -0.07651 -0.07633 -1.55960 D3 -2.42625 -0.00114 0.00000 -0.12644 -0.12661 -2.55286 D4 0.59307 0.00299 0.00000 -0.08266 -0.08253 0.51054 D5 0.13510 -0.00585 0.00000 -0.04549 -0.04538 0.08971 D6 -3.12877 -0.00172 0.00000 -0.00171 -0.00131 -3.13008 D7 -2.51421 -0.00286 0.00000 -0.06302 -0.06383 -2.57803 D8 1.50521 -0.00173 0.00000 -0.06342 -0.06357 1.44163 D9 -0.42806 -0.00583 0.00000 -0.08129 -0.08192 -0.50998 D10 2.01748 -0.00687 0.00000 -0.04548 -0.04577 1.97171 D11 -0.24629 -0.00573 0.00000 -0.04587 -0.04552 -0.29181 D12 -2.17957 -0.00984 0.00000 -0.06374 -0.06386 -2.24343 D13 -0.50939 -0.00479 0.00000 -0.03626 -0.03609 -0.54548 D14 -2.77316 -0.00365 0.00000 -0.03665 -0.03584 -2.80900 D15 1.57676 -0.00776 0.00000 -0.05452 -0.05419 1.52257 D16 -1.00722 0.01066 0.00000 -0.00948 -0.00819 -1.01541 D17 3.04834 0.01225 0.00000 0.02131 0.02130 3.06964 D18 -0.05028 0.00436 0.00000 0.04721 0.04712 -0.00316 D19 2.25677 0.00653 0.00000 -0.05364 -0.05253 2.20424 D20 0.02914 0.00812 0.00000 -0.02285 -0.02304 0.00610 D21 -3.06948 0.00023 0.00000 0.00305 0.00278 -3.06670 D22 -2.29537 -0.00251 0.00000 -0.10511 -0.10410 -2.39947 D23 -0.16923 -0.00422 0.00000 -0.08390 -0.08263 -0.25187 D24 2.18720 -0.00657 0.00000 -0.07708 -0.07580 2.11140 D25 -0.73508 -0.00446 0.00000 -0.02050 -0.02101 -0.75609 D26 1.39106 -0.00617 0.00000 0.00071 0.00046 1.39152 D27 -2.53569 -0.00852 0.00000 0.00752 0.00729 -2.52840 D28 1.63606 -0.00222 0.00000 -0.06414 -0.06428 1.57177 D29 -2.52100 -0.00394 0.00000 -0.04293 -0.04281 -2.56381 D30 -0.16456 -0.00628 0.00000 -0.03611 -0.03598 -0.20054 D31 1.26931 0.00670 0.00000 -0.04847 -0.04980 1.21951 D32 -1.74814 0.00750 0.00000 -0.04194 -0.04334 -1.79148 D33 -0.14526 -0.00828 0.00000 -0.00699 -0.00728 -0.15255 D34 3.12047 -0.00748 0.00000 -0.00046 -0.00082 3.11964 D35 -3.01731 0.00137 0.00000 -0.03729 -0.03779 -3.05511 D36 0.24842 0.00217 0.00000 -0.03076 -0.03133 0.21709 D37 -0.94338 0.00587 0.00000 0.02251 0.02087 -0.92251 D38 0.06672 0.00177 0.00000 0.03097 0.03043 0.09715 D39 3.12858 0.00553 0.00000 0.00123 0.00079 3.12937 D40 2.07256 0.00483 0.00000 0.01585 0.01430 2.08687 D41 3.08267 0.00073 0.00000 0.02432 0.02386 3.10653 D42 -0.13866 0.00449 0.00000 -0.00542 -0.00578 -0.14444 Item Value Threshold Converged? Maximum Force 0.031153 0.000450 NO RMS Force 0.008818 0.000300 NO Maximum Displacement 0.273981 0.001800 NO RMS Displacement 0.077373 0.001200 NO Predicted change in Energy=-7.644041D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.029735 1.979604 0.819874 2 6 0 -4.426691 2.240451 -0.425191 3 6 0 -4.065045 1.341293 -1.384563 4 6 0 -3.065096 1.765565 2.425819 5 6 0 -2.194376 1.461254 1.372080 6 6 0 -1.844387 2.322645 0.392273 7 1 0 -5.719498 2.719730 1.180886 8 1 0 -4.294563 3.280226 -0.680164 9 1 0 -1.880024 0.434477 1.282554 10 1 0 -2.184948 3.339512 0.463594 11 1 0 -1.176666 2.135437 -0.422931 12 1 0 -5.188733 0.974568 1.155517 13 1 0 -3.668735 1.649262 -2.330776 14 1 0 -4.236060 0.294621 -1.220462 15 1 0 -3.421693 2.755519 2.616093 16 1 0 -3.210469 1.031453 3.193747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407797 0.000000 3 C 2.489501 1.363696 0.000000 4 C 2.546502 3.194951 3.962186 0.000000 5 C 2.934770 2.969942 3.333598 1.400402 0.000000 6 C 3.232176 2.709851 3.008574 2.436345 1.350744 7 H 1.074192 2.116729 3.349453 3.083202 3.747906 8 H 2.117123 1.078704 2.075649 3.667822 3.454150 9 H 3.538669 3.558574 3.565130 2.117368 1.077546 10 H 3.173184 2.650148 3.308070 2.665014 2.086454 11 H 4.051542 3.251722 3.146130 3.437783 2.170789 12 H 1.071464 2.163748 2.801637 2.597917 3.041370 13 H 3.447904 2.134304 1.071085 4.796154 3.990015 14 H 2.762618 2.110699 1.073173 4.102462 3.500111 15 H 2.532636 3.244183 4.291758 1.069286 2.174625 16 H 3.137514 4.004695 4.667679 1.072273 2.129705 6 7 8 9 10 6 C 0.000000 7 H 3.974427 0.000000 8 H 2.840853 2.410000 0.000000 9 H 2.087834 4.469260 4.216700 0.000000 10 H 1.074750 3.659465 2.400452 3.033630 0.000000 11 H 1.070260 4.852933 3.331366 2.509315 1.803429 12 H 3.685716 1.824266 3.079825 3.354906 3.885156 13 H 3.346144 4.205152 2.403378 4.210860 3.587070 14 H 3.526172 3.721319 3.034664 3.440284 4.039117 15 H 2.760553 2.709429 3.450005 3.089062 2.550263 16 H 3.373665 3.632783 4.608626 2.403981 3.719216 11 12 13 14 15 11 H 0.000000 12 H 4.464952 0.000000 13 H 3.175948 3.862621 0.000000 14 H 3.658491 2.648620 1.841116 0.000000 15 H 3.828880 2.903015 5.075071 4.630158 0.000000 16 H 4.293658 2.840976 5.577818 4.591296 1.830492 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.692477 1.449923 0.102689 2 6 0 1.346985 0.235534 0.383346 3 6 0 1.912182 -0.634453 -0.501721 4 6 0 -1.760507 0.797466 -0.101870 5 6 0 -1.417742 -0.530548 -0.384741 6 6 0 -0.829860 -1.374790 0.490563 7 1 0 0.804416 2.232111 0.830383 8 1 0 1.475564 -0.004297 1.427162 9 1 0 -1.529225 -0.854111 -1.406496 10 1 0 -0.688255 -1.040840 1.502251 11 1 0 -0.561248 -2.396634 0.319861 12 1 0 0.514314 1.759385 -0.907522 13 1 0 2.445905 -1.505394 -0.179503 14 1 0 1.880012 -0.416539 -1.552043 15 1 0 -1.705824 1.213737 0.881543 16 1 0 -2.296870 1.353790 -0.845232 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7051066 2.7046494 2.0131034 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.9563492277 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.81D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Computational\Tutorial\Chair Boat\boat_ts_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999881 0.011529 -0.009831 -0.002974 Ang= 1.77 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723797. 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) = -231.548336409 A.U. after 14 cycles NFock= 14 Conv=0.43D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.015765271 -0.018285049 0.022749199 2 6 -0.009411535 -0.004995352 -0.028615711 3 6 0.000363428 0.015879561 0.033813504 4 6 -0.035598550 0.009901524 -0.029717040 5 6 0.018796853 0.000649559 -0.012793933 6 6 0.000577293 0.002007584 0.007313012 7 1 0.006449313 0.000906681 0.009467827 8 1 -0.001295164 -0.000532170 0.000840715 9 1 0.002888266 0.001530465 0.002822757 10 1 0.000793799 0.000413145 -0.001832017 11 1 0.001357295 -0.008521864 0.003065233 12 1 -0.009527586 -0.001587436 -0.009271357 13 1 0.000611755 0.000305827 0.000300997 14 1 0.003225920 -0.001390292 -0.002208085 15 1 0.013438785 0.003794244 0.005570226 16 1 -0.008435142 -0.000076429 -0.001505327 ------------------------------------------------------------------- Cartesian Forces: Max 0.035598550 RMS 0.012067507 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026192384 RMS 0.007588845 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 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06523 0.00342 0.01003 0.01829 0.02155 Eigenvalues --- 0.02159 0.02414 0.02692 0.02755 0.02944 Eigenvalues --- 0.02998 0.03391 0.04251 0.04722 0.05475 Eigenvalues --- 0.07260 0.08130 0.10040 0.10277 0.11186 Eigenvalues --- 0.11699 0.12364 0.13193 0.14002 0.15895 Eigenvalues --- 0.15970 0.16956 0.21620 0.36029 0.36030 Eigenvalues --- 0.36031 0.36040 0.36056 0.36059 0.36059 Eigenvalues --- 0.36091 0.36369 0.36382 0.40909 0.43498 Eigenvalues --- 0.45861 0.464061000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D1 D2 D22 A10 1 0.29524 -0.26827 -0.26814 -0.22775 0.22104 A25 A16 D32 D3 D4 1 0.21333 -0.20874 -0.20280 -0.18389 -0.18376 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02999 -0.10429 -0.04492 -0.06523 2 R2 -0.62918 0.13477 -0.02859 0.00342 3 R3 0.00216 -0.00172 0.00712 0.01003 4 R4 0.00208 -0.00082 -0.00211 0.01829 5 R5 -0.04824 0.05175 -0.00189 0.02155 6 R6 -0.00013 0.00368 0.00067 0.02159 7 R7 0.64945 0.29524 0.00142 0.02414 8 R8 -0.00115 -0.00111 -0.00356 0.02692 9 R9 -0.00099 -0.00262 -0.00029 0.02755 10 R10 -0.02870 -0.08931 0.00670 0.02944 11 R11 -0.00070 -0.00055 0.00191 0.02998 12 R12 -0.00124 -0.00050 -0.00161 0.03391 13 R13 0.04494 0.06915 -0.00211 0.04251 14 R14 -0.00005 0.00375 -0.00526 0.04722 15 R15 0.00184 -0.00438 -0.00045 0.05475 16 R16 0.00245 0.00031 -0.00663 0.07260 17 A1 0.10072 -0.12550 0.00259 0.08130 18 A2 -0.00732 0.05332 -0.00375 0.10040 19 A3 -0.01028 0.02481 -0.00094 0.10277 20 A4 -0.02761 0.11106 -0.00105 0.11186 21 A5 0.01081 -0.13524 -0.00732 0.11699 22 A6 -0.01394 0.00877 0.00447 0.12364 23 A7 0.01363 0.04574 0.00533 0.13193 24 A8 -0.01432 -0.01578 0.00719 0.14002 25 A9 0.00083 -0.02986 0.00068 0.15895 26 A10 -0.08090 0.22104 -0.00573 0.15970 27 A11 -0.00401 -0.05719 0.03178 0.16956 28 A12 -0.00102 0.03586 -0.00605 0.21620 29 A13 0.02498 -0.05831 -0.00008 0.36029 30 A14 0.00840 -0.04619 0.00032 0.36030 31 A15 0.00820 0.01435 -0.00009 0.36031 32 A16 -0.07717 -0.20874 0.00015 0.36040 33 A17 -0.01317 -0.07813 -0.00002 0.36056 34 A18 0.03709 0.13123 0.00020 0.36059 35 A19 0.00802 0.01289 -0.00020 0.36059 36 A20 -0.01133 0.02110 -0.00021 0.36091 37 A21 0.01410 0.00510 -0.00054 0.36369 38 A22 -0.03629 0.10123 -0.00086 0.36382 39 A23 0.02135 -0.03559 0.00514 0.40909 40 A24 0.01559 -0.05969 0.00032 0.43498 41 A25 0.08213 0.21333 -0.02714 0.45861 42 A26 0.01954 -0.01419 0.00331 0.46406 43 A27 -0.04327 -0.06466 0.000001000.00000 44 A28 0.00740 0.06165 0.000001000.00000 45 A29 0.00710 -0.09176 0.000001000.00000 46 A30 -0.02214 0.01579 0.000001000.00000 47 D1 0.06824 -0.26827 0.000001000.00000 48 D2 0.07047 -0.26814 0.000001000.00000 49 D3 0.05807 -0.18389 0.000001000.00000 50 D4 0.06030 -0.18376 0.000001000.00000 51 D5 -0.01369 0.00591 0.000001000.00000 52 D6 -0.01145 0.00604 0.000001000.00000 53 D7 -0.04420 -0.16160 0.000001000.00000 54 D8 0.01722 -0.10805 0.000001000.00000 55 D9 0.03586 -0.10720 0.000001000.00000 56 D10 -0.11581 -0.09028 0.000001000.00000 57 D11 -0.05439 -0.03673 0.000001000.00000 58 D12 -0.03574 -0.03588 0.000001000.00000 59 D13 -0.06316 -0.05003 0.000001000.00000 60 D14 -0.00174 0.00353 0.000001000.00000 61 D15 0.01691 0.00437 0.000001000.00000 62 D16 0.07333 -0.12742 0.000001000.00000 63 D17 0.04440 -0.10922 0.000001000.00000 64 D18 -0.01065 0.01121 0.000001000.00000 65 D19 0.07168 -0.12808 0.000001000.00000 66 D20 0.04275 -0.10988 0.000001000.00000 67 D21 -0.01230 0.01055 0.000001000.00000 68 D22 -0.00688 -0.22775 0.000001000.00000 69 D23 0.03237 -0.10092 0.000001000.00000 70 D24 0.07560 -0.05687 0.000001000.00000 71 D25 -0.11500 -0.05569 0.000001000.00000 72 D26 -0.07575 0.07114 0.000001000.00000 73 D27 -0.03252 0.11519 0.000001000.00000 74 D28 -0.06362 -0.15518 0.000001000.00000 75 D29 -0.02437 -0.02835 0.000001000.00000 76 D30 0.01886 0.01570 0.000001000.00000 77 D31 -0.07724 -0.15370 0.000001000.00000 78 D32 -0.08462 -0.20280 0.000001000.00000 79 D33 0.01143 0.14123 0.000001000.00000 80 D34 0.00406 0.09213 0.000001000.00000 81 D35 -0.04360 -0.05232 0.000001000.00000 82 D36 -0.05098 -0.10142 0.000001000.00000 83 D37 -0.09430 -0.11916 0.000001000.00000 84 D38 0.00229 0.00178 0.000001000.00000 85 D39 -0.08918 -0.16545 0.000001000.00000 86 D40 -0.08650 -0.06759 0.000001000.00000 87 D41 0.01009 0.05336 0.000001000.00000 88 D42 -0.08138 -0.11388 0.000001000.00000 RFO step: Lambda0=2.289709047D-02 Lambda=-3.34046139D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.636 Iteration 1 RMS(Cart)= 0.08969851 RMS(Int)= 0.00660295 Iteration 2 RMS(Cart)= 0.00885013 RMS(Int)= 0.00128758 Iteration 3 RMS(Cart)= 0.00001969 RMS(Int)= 0.00128752 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00128752 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66035 0.01532 0.00000 -0.03986 -0.03914 2.62121 R2 6.10793 0.00153 0.00000 0.04713 0.04786 6.15578 R3 2.02993 -0.00033 0.00000 -0.00292 -0.00292 2.02701 R4 2.02477 0.00000 0.00000 -0.00036 -0.00036 2.02441 R5 2.57701 -0.01558 0.00000 -0.00786 -0.00594 2.57108 R6 2.03846 -0.00087 0.00000 -0.00062 -0.00062 2.03783 R7 7.48745 -0.02619 0.00000 -0.25255 -0.25459 7.23285 R8 2.02406 0.00005 0.00000 -0.00089 -0.00089 2.02317 R9 2.02800 0.00050 0.00000 0.00055 0.00055 2.02855 R10 2.64638 0.01759 0.00000 -0.01739 -0.01615 2.63023 R11 2.02066 0.00002 0.00000 -0.00024 -0.00024 2.02042 R12 2.02630 0.00012 0.00000 0.00012 0.00012 2.02642 R13 2.55254 -0.01600 0.00000 0.01008 0.01017 2.56270 R14 2.03627 -0.00085 0.00000 -0.00038 -0.00038 2.03589 R15 2.03098 0.00002 0.00000 -0.00298 -0.00298 2.02800 R16 2.02250 0.00000 0.00000 0.00008 0.00008 2.02258 A1 0.97783 0.00998 0.00000 -0.04613 -0.04264 0.93520 A2 2.03155 -0.00625 0.00000 0.01638 0.01513 2.04669 A3 2.11112 0.00202 0.00000 0.01793 0.01506 2.12617 A4 2.21950 -0.01049 0.00000 0.02320 0.02187 2.24137 A5 1.86214 0.00680 0.00000 -0.04536 -0.04435 1.81779 A6 2.03278 0.00130 0.00000 0.00657 0.00603 2.03882 A7 2.23143 -0.00717 0.00000 -0.01356 -0.01196 2.21948 A8 2.02652 0.00299 0.00000 0.00625 0.00465 2.03117 A9 2.02282 0.00442 0.00000 0.01124 0.00963 2.03245 A10 0.82272 -0.01534 0.00000 0.08474 0.08651 0.90923 A11 2.12943 0.01199 0.00000 0.01746 0.01955 2.14899 A12 2.08660 -0.00699 0.00000 -0.00779 -0.00897 2.07764 A13 2.38241 0.00664 0.00000 -0.01963 -0.02367 2.35874 A14 1.56839 0.00186 0.00000 -0.02951 -0.02921 1.53919 A15 2.06517 -0.00462 0.00000 -0.01149 -0.01287 2.05230 A16 0.93976 0.01529 0.00000 -0.03962 -0.03809 0.90167 A17 1.75799 0.00300 0.00000 -0.01326 -0.01403 1.74396 A18 2.19100 -0.00912 0.00000 0.03305 0.03336 2.22436 A19 2.14412 0.00357 0.00000 0.01415 0.01264 2.15676 A20 2.06509 -0.00769 0.00000 -0.01095 -0.00964 2.05545 A21 2.05013 0.00201 0.00000 0.00206 0.00190 2.05203 A22 2.17529 -0.01191 0.00000 0.00158 0.00198 2.17727 A23 2.03865 0.00500 0.00000 0.00252 0.00260 2.04125 A24 2.06214 0.00677 0.00000 -0.00337 -0.00384 2.05830 A25 1.13845 -0.01750 0.00000 0.01674 0.01682 1.15527 A26 1.34832 0.00414 0.00000 0.01045 0.01198 1.36030 A27 2.34207 0.00895 0.00000 0.02517 0.02345 2.36553 A28 2.06363 -0.00784 0.00000 -0.00540 -0.00594 2.05770 A29 2.21758 0.00928 0.00000 -0.00559 -0.00622 2.21136 A30 1.99735 -0.00122 0.00000 0.00449 0.00337 2.00073 D1 1.66019 0.00630 0.00000 -0.19909 -0.19822 1.46197 D2 -1.55960 0.01045 0.00000 -0.13494 -0.13439 -1.69398 D3 -2.55286 -0.00143 0.00000 -0.18801 -0.18713 -2.73999 D4 0.51054 0.00272 0.00000 -0.12387 -0.12329 0.38725 D5 0.08971 -0.00748 0.00000 -0.09823 -0.09815 -0.00844 D6 -3.13008 -0.00333 0.00000 -0.03408 -0.03432 3.11879 D7 -2.57803 -0.00309 0.00000 -0.11468 -0.11537 -2.69341 D8 1.44163 -0.00154 0.00000 -0.08814 -0.08785 1.35378 D9 -0.50998 -0.00510 0.00000 -0.10809 -0.10851 -0.61849 D10 1.97171 -0.00692 0.00000 -0.09388 -0.09469 1.87701 D11 -0.29181 -0.00537 0.00000 -0.06734 -0.06717 -0.35898 D12 -2.24343 -0.00893 0.00000 -0.08729 -0.08783 -2.33126 D13 -0.54548 -0.00476 0.00000 -0.06566 -0.06537 -0.61085 D14 -2.80900 -0.00321 0.00000 -0.03912 -0.03785 -2.84685 D15 1.52257 -0.00676 0.00000 -0.05907 -0.05850 1.46407 D16 -1.01541 0.00957 0.00000 0.00669 0.00875 -1.00666 D17 3.06964 0.01032 0.00000 0.03724 0.03599 3.10563 D18 -0.00316 0.00399 0.00000 0.06920 0.06879 0.06563 D19 2.20424 0.00548 0.00000 -0.05715 -0.05493 2.14931 D20 0.00610 0.00623 0.00000 -0.02661 -0.02769 -0.02159 D21 -3.06670 -0.00010 0.00000 0.00536 0.00510 -3.06159 D22 -2.39947 -0.00308 0.00000 -0.16796 -0.16724 -2.56672 D23 -0.25187 -0.00462 0.00000 -0.13027 -0.12850 -0.38037 D24 2.11140 -0.00689 0.00000 -0.11019 -0.10873 2.00267 D25 -0.75609 -0.00370 0.00000 -0.03796 -0.03905 -0.79513 D26 1.39152 -0.00525 0.00000 -0.00027 -0.00030 1.39121 D27 -2.52840 -0.00752 0.00000 0.01981 0.01947 -2.50893 D28 1.57177 -0.00256 0.00000 -0.12037 -0.12077 1.45100 D29 -2.56381 -0.00410 0.00000 -0.08268 -0.08203 -2.64584 D30 -0.20054 -0.00637 0.00000 -0.06260 -0.06226 -0.26280 D31 1.21951 0.00535 0.00000 -0.07692 -0.07934 1.14017 D32 -1.79148 0.00600 0.00000 -0.08334 -0.08599 -1.87747 D33 -0.15255 -0.00827 0.00000 -0.01302 -0.01378 -0.16632 D34 3.11964 -0.00763 0.00000 -0.01943 -0.02042 3.09922 D35 -3.05511 0.00196 0.00000 -0.03909 -0.03950 -3.09461 D36 0.21709 0.00260 0.00000 -0.04551 -0.04615 0.17094 D37 -0.92251 0.00476 0.00000 -0.00165 -0.00466 -0.92717 D38 0.09715 0.00153 0.00000 0.03332 0.03211 0.12925 D39 3.12937 0.00398 0.00000 -0.04318 -0.04392 3.08546 D40 2.08687 0.00396 0.00000 0.00526 0.00250 2.08936 D41 3.10653 0.00073 0.00000 0.04022 0.03926 -3.13740 D42 -0.14444 0.00319 0.00000 -0.03627 -0.03676 -0.18120 Item Value Threshold Converged? Maximum Force 0.026192 0.000450 NO RMS Force 0.007589 0.000300 NO Maximum Displacement 0.336958 0.001800 NO RMS Displacement 0.092784 0.001200 NO Predicted change in Energy=-8.059415D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.101429 1.965501 0.807311 2 6 0 -4.479440 2.280406 -0.391840 3 6 0 -3.952909 1.412262 -1.297488 4 6 0 -3.047218 1.787033 2.402339 5 6 0 -2.218314 1.431331 1.342311 6 6 0 -1.894752 2.245531 0.307199 7 1 0 -5.778318 2.690821 1.215114 8 1 0 -4.417566 3.328308 -0.638754 9 1 0 -1.904783 0.401858 1.291711 10 1 0 -2.203930 3.271844 0.359989 11 1 0 -1.224726 2.022266 -0.497017 12 1 0 -5.228883 0.951415 1.128261 13 1 0 -3.513589 1.726167 -2.221975 14 1 0 -4.057749 0.357164 -1.129852 15 1 0 -3.390069 2.784769 2.575773 16 1 0 -3.193044 1.068940 3.185269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387082 0.000000 3 C 2.460762 1.360554 0.000000 4 C 2.606866 3.178382 3.827460 0.000000 5 C 2.980591 2.973365 3.158754 1.391857 0.000000 6 C 3.257501 2.677776 2.739593 2.434750 1.356123 7 H 1.072647 2.106615 3.358571 3.112112 3.778376 8 H 2.101431 1.078375 2.078718 3.674456 3.515658 9 H 3.591402 3.604462 3.452490 2.111246 1.077347 10 H 3.209694 2.593481 3.043715 2.662141 2.086301 11 H 4.090638 3.266628 2.907893 3.432649 2.172453 12 H 1.071272 2.153738 2.779344 2.661051 3.056086 13 H 3.428570 2.142299 1.070614 4.648171 3.803789 14 H 2.725548 2.102700 1.073465 3.942343 3.263273 15 H 2.593726 3.201224 4.147616 1.069160 2.173990 16 H 3.178119 3.989758 4.559647 1.072335 2.116110 6 7 8 9 10 6 C 0.000000 7 H 4.013063 0.000000 8 H 2.903761 2.386391 0.000000 9 H 2.090094 4.499943 4.313338 0.000000 10 H 1.073171 3.720897 2.429169 3.032229 0.000000 11 H 1.070302 4.910556 3.452544 2.507538 1.804091 12 H 3.669511 1.826186 3.070862 3.373184 3.889084 13 H 3.047474 4.227663 2.427060 4.085100 3.281899 14 H 3.210857 3.728964 3.032877 3.240560 3.761866 15 H 2.770050 2.750263 3.418240 3.087581 2.560052 16 H 3.369453 3.632581 4.607315 2.385409 3.716630 11 12 13 14 15 11 H 0.000000 12 H 4.452137 0.000000 13 H 2.881328 3.842728 0.000000 14 H 3.346500 2.612233 1.833853 0.000000 15 H 3.835643 2.972829 4.914701 4.480035 0.000000 16 H 4.282796 2.896504 5.456463 4.458095 1.831495 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.784935 1.474476 0.014630 2 6 0 1.367610 0.264091 0.360255 3 6 0 1.729344 -0.743488 -0.479411 4 6 0 -1.737188 0.817100 -0.035373 5 6 0 -1.417302 -0.501315 -0.346372 6 6 0 -0.762843 -1.353659 0.480831 7 1 0 0.903369 2.290528 0.700635 8 1 0 1.566798 0.110360 1.408865 9 1 0 -1.609060 -0.825279 -1.355803 10 1 0 -0.575597 -1.031937 1.487375 11 1 0 -0.543400 -2.384396 0.293824 12 1 0 0.568445 1.726761 -1.003755 13 1 0 2.205878 -1.641731 -0.144316 14 1 0 1.618830 -0.604535 -1.538092 15 1 0 -1.626061 1.237884 0.941201 16 1 0 -2.296538 1.379112 -0.757295 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6429770 2.8766691 2.0683815 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.7734803449 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.95D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Computational\Tutorial\Chair Boat\boat_ts_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999689 0.012953 -0.016315 0.013717 Ang= 2.86 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723905. 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) = -231.557655313 A.U. after 15 cycles NFock= 15 Conv=0.67D-08 -V/T= 2.0023 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.010701036 -0.010314111 0.012726549 2 6 -0.018361749 0.005899973 -0.013302726 3 6 0.014139674 0.004888891 0.025075521 4 6 -0.019437412 0.001581541 -0.027803707 5 6 0.009498745 -0.004228082 0.003551074 6 6 -0.003599868 0.003616701 -0.006682109 7 1 0.005543681 0.000698896 0.009214216 8 1 -0.002013974 -0.000469005 -0.000202964 9 1 0.002179978 0.001324410 0.002420667 10 1 0.000342310 0.000860814 -0.002876752 11 1 0.002607841 -0.007362532 0.004199646 12 1 -0.006517389 -0.001273621 -0.006992514 13 1 -0.001360004 0.002039526 -0.000136988 14 1 0.003912005 -0.000984617 -0.001672292 15 1 0.010187106 0.002846460 0.002635433 16 1 -0.007821981 0.000874758 -0.000153055 ------------------------------------------------------------------- Cartesian Forces: Max 0.027803707 RMS 0.008718556 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022653808 RMS 0.004324718 Search for a saddle point. Step number 13 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07498 0.00188 0.01019 0.01844 0.02151 Eigenvalues --- 0.02242 0.02436 0.02634 0.02761 0.02933 Eigenvalues --- 0.02979 0.03327 0.04112 0.04615 0.05317 Eigenvalues --- 0.07323 0.07842 0.09716 0.10457 0.11456 Eigenvalues --- 0.11794 0.12418 0.13263 0.13756 0.15906 Eigenvalues --- 0.16022 0.17111 0.21639 0.36029 0.36030 Eigenvalues --- 0.36030 0.36039 0.36056 0.36058 0.36059 Eigenvalues --- 0.36091 0.36368 0.36382 0.41045 0.43677 Eigenvalues --- 0.45884 0.464261000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D1 D2 D22 A10 R7 1 0.28608 0.27074 0.23603 -0.23447 -0.21640 D32 A25 D3 A16 D4 1 0.21492 -0.20723 0.20126 0.19848 0.18592 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03400 0.09771 0.01376 -0.07498 2 R2 -0.63462 -0.12966 -0.03044 0.00188 3 R3 0.00215 0.00020 0.00800 0.01019 4 R4 0.00195 0.00134 0.00009 0.01844 5 R5 -0.04562 -0.06941 -0.00133 0.02151 6 R6 -0.00009 -0.00291 -0.00028 0.02242 7 R7 0.65641 -0.21640 0.00100 0.02436 8 R8 -0.00123 0.00046 -0.00280 0.02634 9 R9 -0.00109 0.00246 -0.00330 0.02761 10 R10 -0.03000 0.08671 0.00377 0.02933 11 R11 -0.00083 0.00110 -0.00188 0.02979 12 R12 -0.00133 -0.00033 -0.00033 0.03327 13 R13 0.04271 -0.08131 -0.00126 0.04112 14 R14 -0.00003 -0.00256 -0.00325 0.04615 15 R15 0.00184 0.00316 -0.00135 0.05317 16 R16 0.00229 -0.00040 -0.00245 0.07323 17 A1 0.09838 0.12245 0.00177 0.07842 18 A2 -0.00542 -0.05037 -0.00052 0.09716 19 A3 -0.00771 -0.01678 -0.00012 0.10457 20 A4 -0.02573 -0.10724 -0.00225 0.11456 21 A5 0.00749 0.12799 -0.00259 0.11794 22 A6 -0.01278 -0.00431 0.00083 0.12418 23 A7 0.00856 -0.04915 0.00176 0.13263 24 A8 -0.01020 0.02013 0.00265 0.13756 25 A9 0.00163 0.02885 0.00129 0.15906 26 A10 -0.08396 -0.23447 -0.00193 0.16022 27 A11 -0.00866 0.04824 0.01609 0.17111 28 A12 0.00127 -0.02993 -0.00195 0.21639 29 A13 0.02844 0.05194 0.00009 0.36029 30 A14 0.00701 0.05640 0.00032 0.36030 31 A15 0.01231 -0.00679 0.00057 0.36030 32 A16 -0.07382 0.19848 0.00046 0.36039 33 A17 -0.00852 0.07469 0.00024 0.36056 34 A18 0.03003 -0.12876 0.00042 0.36058 35 A19 0.00578 -0.00409 0.00003 0.36059 36 A20 -0.00923 -0.02712 -0.00004 0.36091 37 A21 0.01304 -0.00235 -0.00056 0.36368 38 A22 -0.02555 -0.10001 -0.00053 0.36382 39 A23 0.01541 0.03696 0.00893 0.41045 40 A24 0.01065 0.05815 0.00095 0.43677 41 A25 0.08109 -0.20723 -0.00534 0.45884 42 A26 0.01558 0.00975 -0.00144 0.46426 43 A27 -0.04064 0.05408 0.000001000.00000 44 A28 0.00541 -0.05354 0.000001000.00000 45 A29 0.00476 0.09246 0.000001000.00000 46 A30 -0.02227 -0.01317 0.000001000.00000 47 D1 0.07430 0.28608 0.000001000.00000 48 D2 0.07374 0.27074 0.000001000.00000 49 D3 0.06249 0.20126 0.000001000.00000 50 D4 0.06193 0.18592 0.000001000.00000 51 D5 -0.01124 0.00469 0.000001000.00000 52 D6 -0.01181 -0.01065 0.000001000.00000 53 D7 -0.02780 0.18126 0.000001000.00000 54 D8 0.02684 0.12758 0.000001000.00000 55 D9 0.05126 0.12582 0.000001000.00000 56 D10 -0.10479 0.10004 0.000001000.00000 57 D11 -0.05015 0.04635 0.000001000.00000 58 D12 -0.02573 0.04460 0.000001000.00000 59 D13 -0.05502 0.05480 0.000001000.00000 60 D14 -0.00038 0.00112 0.000001000.00000 61 D15 0.02404 -0.00064 0.000001000.00000 62 D16 0.06665 0.09315 0.000001000.00000 63 D17 0.04723 0.11042 0.000001000.00000 64 D18 -0.01197 -0.02584 0.000001000.00000 65 D19 0.06730 0.10856 0.000001000.00000 66 D20 0.04787 0.12584 0.000001000.00000 67 D21 -0.01132 -0.01043 0.000001000.00000 68 D22 -0.00506 0.23603 0.000001000.00000 69 D23 0.03524 0.09903 0.000001000.00000 70 D24 0.07758 0.05530 0.000001000.00000 71 D25 -0.10795 0.07612 0.000001000.00000 72 D26 -0.06765 -0.06088 0.000001000.00000 73 D27 -0.02531 -0.10461 0.000001000.00000 74 D28 -0.05754 0.17610 0.000001000.00000 75 D29 -0.01723 0.03910 0.000001000.00000 76 D30 0.02510 -0.00463 0.000001000.00000 77 D31 -0.07282 0.17228 0.000001000.00000 78 D32 -0.07876 0.21492 0.000001000.00000 79 D33 0.01281 -0.12740 0.000001000.00000 80 D34 0.00688 -0.08476 0.000001000.00000 81 D35 -0.04200 0.05962 0.000001000.00000 82 D36 -0.04794 0.10226 0.000001000.00000 83 D37 -0.08423 0.11383 0.000001000.00000 84 D38 0.00258 -0.00717 0.000001000.00000 85 D39 -0.08264 0.16658 0.000001000.00000 86 D40 -0.07796 0.06929 0.000001000.00000 87 D41 0.00885 -0.05170 0.000001000.00000 88 D42 -0.07637 0.12205 0.000001000.00000 RFO step: Lambda0=2.443861268D-03 Lambda=-3.17322840D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.458 Iteration 1 RMS(Cart)= 0.05051541 RMS(Int)= 0.00935950 Iteration 2 RMS(Cart)= 0.01450525 RMS(Int)= 0.00032234 Iteration 3 RMS(Cart)= 0.00003586 RMS(Int)= 0.00032159 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00032159 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62121 0.00878 0.00000 -0.00751 -0.00765 2.61356 R2 6.15578 -0.00025 0.00000 -0.01815 -0.01772 6.13807 R3 2.02701 0.00048 0.00000 0.00041 0.00041 2.02742 R4 2.02441 -0.00011 0.00000 -0.00077 -0.00077 2.02364 R5 2.57108 0.00078 0.00000 0.00903 0.00921 2.58029 R6 2.03783 -0.00052 0.00000 -0.00157 -0.00157 2.03627 R7 7.23285 -0.02265 0.00000 -0.28955 -0.28986 6.94299 R8 2.02317 0.00016 0.00000 0.00054 0.00054 2.02371 R9 2.02855 0.00032 0.00000 0.00060 0.00060 2.02915 R10 2.63023 0.00624 0.00000 -0.00220 -0.00223 2.62800 R11 2.02042 -0.00018 0.00000 -0.00067 -0.00067 2.01975 R12 2.02642 0.00037 0.00000 0.00102 0.00102 2.02744 R13 2.56270 -0.00034 0.00000 0.01377 0.01356 2.57626 R14 2.03589 -0.00074 0.00000 -0.00185 -0.00185 2.03404 R15 2.02800 0.00058 0.00000 0.00021 0.00021 2.02821 R16 2.02258 0.00001 0.00000 0.00019 0.00019 2.02276 A1 0.93520 0.00269 0.00000 -0.01356 -0.01287 0.92233 A2 2.04669 -0.00207 0.00000 0.00193 0.00189 2.04858 A3 2.12617 0.00139 0.00000 0.00430 0.00392 2.13010 A4 2.24137 -0.00356 0.00000 0.00838 0.00821 2.24959 A5 1.81779 0.00224 0.00000 -0.01074 -0.01082 1.80697 A6 2.03882 0.00026 0.00000 0.00142 0.00150 2.04032 A7 2.21948 -0.00344 0.00000 -0.00723 -0.00800 2.21147 A8 2.03117 0.00107 0.00000 0.00020 -0.00015 2.03103 A9 2.03245 0.00241 0.00000 0.00773 0.00738 2.03983 A10 0.90923 -0.00589 0.00000 0.03256 0.03172 0.94095 A11 2.14899 0.00554 0.00000 0.00925 0.00919 2.15817 A12 2.07764 -0.00323 0.00000 -0.00265 -0.00270 2.07493 A13 2.35874 0.00411 0.00000 0.01046 0.01024 2.36898 A14 1.53919 -0.00015 0.00000 -0.01988 -0.01956 1.51963 A15 2.05230 -0.00217 0.00000 -0.00842 -0.00847 2.04383 A16 0.90167 0.00631 0.00000 0.00767 0.00724 0.90892 A17 1.74396 0.00129 0.00000 0.00402 0.00369 1.74765 A18 2.22436 -0.00339 0.00000 0.00615 0.00677 2.23113 A19 2.15676 0.00164 0.00000 0.00097 0.00071 2.15747 A20 2.05545 -0.00324 0.00000 -0.00308 -0.00284 2.05261 A21 2.05203 0.00071 0.00000 -0.00206 -0.00223 2.04980 A22 2.17727 -0.00501 0.00000 -0.00524 -0.00523 2.17203 A23 2.04125 0.00149 0.00000 -0.00026 -0.00033 2.04092 A24 2.05830 0.00333 0.00000 0.00276 0.00250 2.06080 A25 1.15527 -0.00978 0.00000 -0.02389 -0.02414 1.13114 A26 1.36030 0.00150 0.00000 0.00547 0.00574 1.36604 A27 2.36553 0.00709 0.00000 0.03798 0.03760 2.40312 A28 2.05770 -0.00374 0.00000 -0.00439 -0.00440 2.05330 A29 2.21136 0.00441 0.00000 0.00289 0.00331 2.21468 A30 2.00073 -0.00063 0.00000 -0.00193 -0.00251 1.99821 D1 1.46197 -0.00275 0.00000 -0.11634 -0.11621 1.34576 D2 -1.69398 0.00177 0.00000 -0.05580 -0.05578 -1.74977 D3 -2.73999 -0.00559 0.00000 -0.10930 -0.10913 -2.84912 D4 0.38725 -0.00107 0.00000 -0.04877 -0.04871 0.33854 D5 -0.00844 -0.00670 0.00000 -0.08810 -0.08823 -0.09667 D6 3.11879 -0.00218 0.00000 -0.02756 -0.02781 3.09098 D7 -2.69341 -0.00251 0.00000 -0.04395 -0.04348 -2.73688 D8 1.35378 -0.00277 0.00000 -0.04921 -0.04878 1.30500 D9 -0.61849 -0.00480 0.00000 -0.05960 -0.05969 -0.67818 D10 1.87701 -0.00368 0.00000 -0.03197 -0.03182 1.84520 D11 -0.35898 -0.00393 0.00000 -0.03723 -0.03712 -0.39611 D12 -2.33126 -0.00596 0.00000 -0.04762 -0.04803 -2.37929 D13 -0.61085 -0.00269 0.00000 -0.02931 -0.02891 -0.63975 D14 -2.84685 -0.00294 0.00000 -0.03457 -0.03421 -2.88106 D15 1.46407 -0.00497 0.00000 -0.04496 -0.04512 1.41895 D16 -1.00666 0.00641 0.00000 0.04918 0.04955 -0.95711 D17 3.10563 0.00537 0.00000 0.03184 0.03180 3.13743 D18 0.06563 0.00377 0.00000 0.05392 0.05378 0.11941 D19 2.14931 0.00189 0.00000 -0.01134 -0.01109 2.13821 D20 -0.02159 0.00085 0.00000 -0.02868 -0.02884 -0.05043 D21 -3.06159 -0.00074 0.00000 -0.00660 -0.00686 -3.06845 D22 -2.56672 -0.00348 0.00000 -0.06545 -0.06543 -2.63215 D23 -0.38037 -0.00457 0.00000 -0.07021 -0.07001 -0.45038 D24 2.00267 -0.00532 0.00000 -0.06185 -0.06157 1.94110 D25 -0.79513 -0.00250 0.00000 -0.02919 -0.02931 -0.82445 D26 1.39121 -0.00360 0.00000 -0.03395 -0.03389 1.35732 D27 -2.50893 -0.00435 0.00000 -0.02559 -0.02545 -2.53438 D28 1.45100 -0.00304 0.00000 -0.05984 -0.05988 1.39112 D29 -2.64584 -0.00414 0.00000 -0.06460 -0.06446 -2.71030 D30 -0.26280 -0.00489 0.00000 -0.05624 -0.05602 -0.31882 D31 1.14017 0.00038 0.00000 -0.04354 -0.04454 1.09563 D32 -1.87747 0.00198 0.00000 -0.01722 -0.01806 -1.89553 D33 -0.16632 -0.00569 0.00000 -0.05577 -0.05604 -0.22237 D34 3.09922 -0.00409 0.00000 -0.02944 -0.02956 3.06966 D35 -3.09461 -0.00082 0.00000 -0.03230 -0.03281 -3.12741 D36 0.17094 0.00077 0.00000 -0.00598 -0.00633 0.16461 D37 -0.92717 0.00537 0.00000 0.04639 0.04599 -0.88117 D38 0.12925 0.00209 0.00000 0.03703 0.03674 0.16599 D39 3.08546 0.00219 0.00000 0.01324 0.01322 3.09867 D40 2.08936 0.00364 0.00000 0.01963 0.01905 2.10841 D41 -3.13740 0.00035 0.00000 0.01027 0.00979 -3.12761 D42 -0.18120 0.00046 0.00000 -0.01352 -0.01373 -0.19493 Item Value Threshold Converged? Maximum Force 0.022654 0.000450 NO RMS Force 0.004325 0.000300 NO Maximum Displacement 0.204630 0.001800 NO RMS Displacement 0.061601 0.001200 NO Predicted change in Energy=-1.324601D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.094371 1.956397 0.843548 2 6 0 -4.492502 2.295604 -0.354566 3 6 0 -3.885365 1.444351 -1.232717 4 6 0 -3.096129 1.794522 2.338456 5 6 0 -2.242215 1.418342 1.307288 6 6 0 -1.911162 2.214196 0.251068 7 1 0 -5.758126 2.675560 1.283173 8 1 0 -4.467506 3.345149 -0.597331 9 1 0 -1.934626 0.387204 1.280585 10 1 0 -2.209861 3.244308 0.290842 11 1 0 -1.232127 1.979431 -0.542377 12 1 0 -5.209950 0.937747 1.152979 13 1 0 -3.436354 1.760936 -2.151952 14 1 0 -3.949464 0.386764 -1.058348 15 1 0 -3.416531 2.800632 2.504063 16 1 0 -3.270430 1.084475 3.123641 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383035 0.000000 3 C 2.456575 1.365429 0.000000 4 C 2.500785 3.074623 3.674070 0.000000 5 C 2.939278 2.931747 3.025268 1.390679 0.000000 6 C 3.248125 2.652685 2.586844 2.436691 1.363298 7 H 1.072864 2.104367 3.369394 2.996010 3.734007 8 H 2.097075 1.077545 2.087016 3.592209 3.506006 9 H 3.554906 3.585867 3.352556 2.109200 1.076369 10 H 3.206961 2.554808 2.892818 2.660841 2.090062 11 H 4.103443 3.281049 2.793305 3.436261 2.180908 12 H 1.070866 2.152022 2.775378 2.570537 3.010355 13 H 3.429321 2.152188 1.070901 4.503404 3.675552 14 H 2.718781 2.105676 1.073780 3.774684 3.094364 15 H 2.507029 3.095889 4.002853 1.068804 2.173020 16 H 3.047266 3.880492 4.414240 1.072876 2.113725 6 7 8 9 10 6 C 0.000000 7 H 4.009642 0.000000 8 H 2.921255 2.377045 0.000000 9 H 2.097226 4.455977 4.323366 0.000000 10 H 1.073281 3.728053 2.428165 3.036180 0.000000 11 H 1.070401 4.929695 3.512248 2.520294 1.802812 12 H 3.650311 1.826867 3.067636 3.323723 3.881242 13 H 2.882042 4.245851 2.447418 3.990569 3.109972 14 H 3.034593 3.740664 3.038577 3.087099 3.607228 15 H 2.772369 2.643725 3.319592 3.085057 2.559541 16 H 3.372767 3.479584 4.515448 2.380633 3.716777 11 12 13 14 15 11 H 0.000000 12 H 4.447743 0.000000 13 H 2.738082 3.840033 0.000000 14 H 3.191666 2.604300 1.829645 0.000000 15 H 3.837550 2.917554 4.770727 4.336075 0.000000 16 H 4.288976 2.768894 5.321373 4.293823 1.830414 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.770033 1.478148 -0.017720 2 6 0 1.354776 0.278859 0.346375 3 6 0 1.614461 -0.783814 -0.470746 4 6 0 -1.647929 0.840047 -0.003112 5 6 0 -1.392969 -0.487305 -0.330406 6 6 0 -0.723983 -1.364317 0.470774 7 1 0 0.880632 2.305568 0.656208 8 1 0 1.592216 0.159742 1.390663 9 1 0 -1.624612 -0.794803 -1.335570 10 1 0 -0.508139 -1.055675 1.475804 11 1 0 -0.538143 -2.400146 0.275125 12 1 0 0.538431 1.711034 -1.036974 13 1 0 2.074388 -1.691215 -0.136203 14 1 0 1.454289 -0.677128 -1.527139 15 1 0 -1.518530 1.242794 0.978413 16 1 0 -2.196859 1.430115 -0.711320 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5822916 3.1057975 2.1585688 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.1728857933 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.97D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Computational\Tutorial\Chair Boat\boat_ts_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999945 0.002583 -0.008205 0.006058 Ang= 1.21 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724060. 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) = -231.570774410 A.U. after 13 cycles NFock= 13 Conv=0.91D-08 -V/T= 2.0023 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011602500 -0.009135776 0.009522138 2 6 -0.019457878 0.004329680 -0.012938910 3 6 0.016114963 0.006368273 0.025911166 4 6 -0.014945774 0.001015709 -0.027015328 5 6 0.008798307 -0.001847083 0.004949728 6 6 -0.008760738 0.000303542 -0.006412513 7 1 0.004870458 -0.000177658 0.008373691 8 1 -0.002112392 -0.000350278 -0.001173199 9 1 0.002330800 0.000781916 0.001794768 10 1 0.001044660 0.000683964 -0.002726109 11 1 0.003578917 -0.007333578 0.005093675 12 1 -0.007090624 -0.001439452 -0.007006301 13 1 -0.003157693 0.002832352 -0.000446377 14 1 0.003791339 -0.000428548 -0.001288725 15 1 0.010591550 0.002878476 0.003411977 16 1 -0.007198395 0.001518461 -0.000049679 ------------------------------------------------------------------- Cartesian Forces: Max 0.027015328 RMS 0.008606422 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019518218 RMS 0.003676603 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 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07630 0.00348 0.01034 0.01839 0.02154 Eigenvalues --- 0.02258 0.02460 0.02653 0.02800 0.02924 Eigenvalues --- 0.03015 0.03322 0.04038 0.04525 0.05280 Eigenvalues --- 0.07227 0.07690 0.09559 0.10467 0.11561 Eigenvalues --- 0.12070 0.12468 0.13237 0.13736 0.15856 Eigenvalues --- 0.16023 0.17183 0.21674 0.36029 0.36030 Eigenvalues --- 0.36031 0.36039 0.36056 0.36058 0.36059 Eigenvalues --- 0.36091 0.36369 0.36382 0.41020 0.43698 Eigenvalues --- 0.45921 0.464211000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D1 D2 D22 A10 D32 1 0.29315 0.27137 0.23956 -0.23777 0.21913 D3 A25 A16 D7 R7 1 0.20630 -0.20040 0.19342 0.19203 -0.18503 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03399 0.09684 0.00452 -0.07630 2 R2 -0.63761 -0.12928 -0.02775 0.00348 3 R3 0.00203 0.00014 0.00991 0.01034 4 R4 0.00184 0.00120 0.00136 0.01839 5 R5 -0.04482 -0.06795 -0.00051 0.02154 6 R6 -0.00003 -0.00296 0.00121 0.02258 7 R7 0.66110 -0.18503 0.00004 0.02460 8 R8 -0.00135 0.00059 0.00254 0.02653 9 R9 -0.00118 0.00267 -0.00355 0.02800 10 R10 -0.02971 0.08658 -0.00096 0.02924 11 R11 -0.00095 0.00094 0.00654 0.03015 12 R12 -0.00144 -0.00028 0.00165 0.03322 13 R13 0.04148 -0.07831 -0.00209 0.04038 14 R14 0.00002 -0.00277 -0.00098 0.04525 15 R15 0.00173 0.00325 -0.00084 0.05280 16 R16 0.00214 -0.00053 -0.00186 0.07227 17 A1 0.09291 0.12010 0.00087 0.07690 18 A2 -0.00305 -0.04905 0.00021 0.09559 19 A3 -0.00766 -0.01454 0.00019 0.10467 20 A4 -0.02395 -0.10662 -0.00268 0.11561 21 A5 0.00707 0.12349 -0.00140 0.12070 22 A6 -0.01286 -0.00232 -0.00034 0.12468 23 A7 0.00928 -0.04383 0.00206 0.13237 24 A8 -0.00864 0.01861 0.00117 0.13736 25 A9 -0.00057 0.02600 -0.00040 0.15856 26 A10 -0.08280 -0.23777 0.00007 0.16023 27 A11 -0.00858 0.04705 0.01138 0.17183 28 A12 0.00098 -0.02744 -0.00322 0.21674 29 A13 0.02777 0.04742 0.00014 0.36029 30 A14 0.00576 0.06088 -0.00013 0.36030 31 A15 0.01381 -0.00488 0.00019 0.36031 32 A16 -0.07288 0.19342 0.00019 0.36039 33 A17 -0.00798 0.07387 0.00017 0.36056 34 A18 0.02688 -0.12987 0.00024 0.36058 35 A19 0.00661 -0.00627 -0.00009 0.36059 36 A20 -0.00922 -0.02717 -0.00015 0.36091 37 A21 0.01358 -0.00183 -0.00009 0.36369 38 A22 -0.02066 -0.09511 -0.00008 0.36382 39 A23 0.01188 0.03345 0.00429 0.41020 40 A24 0.00936 0.05592 0.00016 0.43698 41 A25 0.07931 -0.20040 -0.00671 0.45921 42 A26 0.01157 0.00402 -0.00165 0.46421 43 A27 -0.03819 0.05086 0.000001000.00000 44 A28 0.00463 -0.05016 0.000001000.00000 45 A29 0.00392 0.09223 0.000001000.00000 46 A30 -0.02145 -0.01234 0.000001000.00000 47 D1 0.07540 0.29315 0.000001000.00000 48 D2 0.07357 0.27137 0.000001000.00000 49 D3 0.06213 0.20630 0.000001000.00000 50 D4 0.06030 0.18451 0.000001000.00000 51 D5 -0.00906 0.01412 0.000001000.00000 52 D6 -0.01089 -0.00766 0.000001000.00000 53 D7 -0.02202 0.19203 0.000001000.00000 54 D8 0.03153 0.13125 0.000001000.00000 55 D9 0.06072 0.13248 0.000001000.00000 56 D10 -0.09975 0.10685 0.000001000.00000 57 D11 -0.04620 0.04607 0.000001000.00000 58 D12 -0.01701 0.04730 0.000001000.00000 59 D13 -0.05196 0.06323 0.000001000.00000 60 D14 0.00159 0.00244 0.000001000.00000 61 D15 0.03078 0.00367 0.000001000.00000 62 D16 0.06393 0.07954 0.000001000.00000 63 D17 0.04971 0.11003 0.000001000.00000 64 D18 -0.01235 -0.03437 0.000001000.00000 65 D19 0.06558 0.10124 0.000001000.00000 66 D20 0.05136 0.13172 0.000001000.00000 67 D21 -0.01070 -0.01268 0.000001000.00000 68 D22 -0.00057 0.23956 0.000001000.00000 69 D23 0.03854 0.10700 0.000001000.00000 70 D24 0.08009 0.05995 0.000001000.00000 71 D25 -0.10036 0.07808 0.000001000.00000 72 D26 -0.06125 -0.05449 0.000001000.00000 73 D27 -0.01969 -0.10153 0.000001000.00000 74 D28 -0.05148 0.17964 0.000001000.00000 75 D29 -0.01237 0.04707 0.000001000.00000 76 D30 0.02918 0.00003 0.000001000.00000 77 D31 -0.06975 0.17936 0.000001000.00000 78 D32 -0.07539 0.21913 0.000001000.00000 79 D33 0.01376 -0.11281 0.000001000.00000 80 D34 0.00812 -0.07305 0.000001000.00000 81 D35 -0.04271 0.06387 0.000001000.00000 82 D36 -0.04836 0.10364 0.000001000.00000 83 D37 -0.07929 0.11850 0.000001000.00000 84 D38 0.00262 -0.00904 0.000001000.00000 85 D39 -0.07819 0.16849 0.000001000.00000 86 D40 -0.07343 0.07635 0.000001000.00000 87 D41 0.00849 -0.05119 0.000001000.00000 88 D42 -0.07233 0.12633 0.000001000.00000 RFO step: Lambda0=2.674108149D-04 Lambda=-2.86960735D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.465 Iteration 1 RMS(Cart)= 0.04355738 RMS(Int)= 0.00887782 Iteration 2 RMS(Cart)= 0.01367685 RMS(Int)= 0.00031442 Iteration 3 RMS(Cart)= 0.00002887 RMS(Int)= 0.00031377 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00031377 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61356 0.00667 0.00000 0.00076 0.00094 2.61449 R2 6.13807 -0.00037 0.00000 -0.02996 -0.03002 6.10804 R3 2.02742 0.00030 0.00000 0.00039 0.00039 2.02781 R4 2.02364 0.00011 0.00000 0.00004 0.00004 2.02369 R5 2.58029 -0.00183 0.00000 -0.00379 -0.00366 2.57663 R6 2.03627 -0.00013 0.00000 -0.00086 -0.00086 2.03540 R7 6.94299 -0.01952 0.00000 -0.28530 -0.28548 6.65751 R8 2.02371 -0.00010 0.00000 -0.00003 -0.00003 2.02368 R9 2.02915 -0.00001 0.00000 -0.00026 -0.00026 2.02889 R10 2.62800 0.00330 0.00000 -0.00021 -0.00005 2.62795 R11 2.01975 0.00006 0.00000 0.00019 0.00019 2.01994 R12 2.02744 0.00013 0.00000 0.00044 0.00044 2.02788 R13 2.57626 -0.00283 0.00000 -0.00138 -0.00123 2.57503 R14 2.03404 -0.00013 0.00000 -0.00053 -0.00053 2.03351 R15 2.02821 0.00026 0.00000 -0.00007 -0.00007 2.02814 R16 2.02276 0.00010 0.00000 0.00055 0.00055 2.02331 A1 0.92233 0.00278 0.00000 0.00154 0.00257 0.92490 A2 2.04858 -0.00183 0.00000 -0.00555 -0.00584 2.04274 A3 2.13010 0.00124 0.00000 0.00048 0.00028 2.13038 A4 2.24959 -0.00162 0.00000 0.00912 0.00901 2.25860 A5 1.80697 0.00109 0.00000 0.00521 0.00480 1.81177 A6 2.04032 -0.00009 0.00000 -0.00272 -0.00266 2.03765 A7 2.21147 -0.00412 0.00000 -0.02309 -0.02384 2.18763 A8 2.03103 0.00208 0.00000 0.01130 0.01102 2.04205 A9 2.03983 0.00189 0.00000 0.00965 0.00932 2.04915 A10 0.94095 -0.00233 0.00000 0.01873 0.01838 0.95933 A11 2.15817 0.00357 0.00000 0.01100 0.01054 2.16872 A12 2.07493 -0.00246 0.00000 -0.00921 -0.00928 2.06566 A13 2.36898 0.00314 0.00000 0.02218 0.02173 2.39071 A14 1.51963 -0.00093 0.00000 -0.01510 -0.01467 1.50496 A15 2.04383 -0.00117 0.00000 -0.00525 -0.00520 2.03863 A16 0.90892 0.00475 0.00000 0.02148 0.02136 0.93028 A17 1.74765 0.00151 0.00000 0.02290 0.02307 1.77072 A18 2.23113 -0.00205 0.00000 -0.00188 -0.00175 2.22938 A19 2.15747 0.00144 0.00000 -0.00227 -0.00321 2.15426 A20 2.05261 -0.00254 0.00000 -0.00478 -0.00489 2.04772 A21 2.04980 0.00012 0.00000 -0.00502 -0.00552 2.04428 A22 2.17203 -0.00434 0.00000 -0.01934 -0.01906 2.15297 A23 2.04092 0.00185 0.00000 0.00861 0.00826 2.04918 A24 2.06080 0.00228 0.00000 0.00662 0.00620 2.06700 A25 1.13114 -0.00588 0.00000 -0.03151 -0.03155 1.09959 A26 1.36604 0.00148 0.00000 0.01320 0.01290 1.37894 A27 2.40312 0.00501 0.00000 0.04103 0.04083 2.44396 A28 2.05330 -0.00241 0.00000 -0.00978 -0.00977 2.04353 A29 2.21468 0.00269 0.00000 0.00789 0.00839 2.22307 A30 1.99821 -0.00058 0.00000 -0.00336 -0.00420 1.99401 D1 1.34576 -0.00475 0.00000 -0.09378 -0.09368 1.25208 D2 -1.74977 -0.00068 0.00000 -0.03648 -0.03658 -1.78634 D3 -2.84912 -0.00529 0.00000 -0.07878 -0.07854 -2.92765 D4 0.33854 -0.00122 0.00000 -0.02147 -0.02143 0.31711 D5 -0.09667 -0.00730 0.00000 -0.10207 -0.10227 -0.19894 D6 3.09098 -0.00323 0.00000 -0.04476 -0.04516 3.04582 D7 -2.73688 -0.00329 0.00000 -0.03347 -0.03294 -2.76983 D8 1.30500 -0.00283 0.00000 -0.03101 -0.03058 1.27442 D9 -0.67818 -0.00488 0.00000 -0.05100 -0.05112 -0.72930 D10 1.84520 -0.00370 0.00000 -0.02055 -0.02041 1.82479 D11 -0.39611 -0.00324 0.00000 -0.01809 -0.01805 -0.41416 D12 -2.37929 -0.00529 0.00000 -0.03807 -0.03859 -2.41788 D13 -0.63975 -0.00297 0.00000 -0.03696 -0.03651 -0.67626 D14 -2.88106 -0.00250 0.00000 -0.03449 -0.03415 -2.91520 D15 1.41895 -0.00455 0.00000 -0.05448 -0.05469 1.36426 D16 -0.95711 0.00480 0.00000 0.05232 0.05187 -0.90525 D17 3.13743 0.00301 0.00000 0.02312 0.02274 -3.12302 D18 0.11941 0.00371 0.00000 0.05757 0.05724 0.17665 D19 2.13821 0.00072 0.00000 -0.00520 -0.00541 2.13280 D20 -0.05043 -0.00108 0.00000 -0.03440 -0.03454 -0.08497 D21 -3.06845 -0.00038 0.00000 0.00005 -0.00003 -3.06849 D22 -2.63215 -0.00429 0.00000 -0.04933 -0.04975 -2.68190 D23 -0.45038 -0.00521 0.00000 -0.07825 -0.07830 -0.52869 D24 1.94110 -0.00524 0.00000 -0.05823 -0.05831 1.88279 D25 -0.82445 -0.00249 0.00000 -0.02729 -0.02739 -0.85183 D26 1.35732 -0.00341 0.00000 -0.05622 -0.05593 1.30138 D27 -2.53438 -0.00345 0.00000 -0.03620 -0.03594 -2.57032 D28 1.39112 -0.00330 0.00000 -0.03879 -0.03895 1.35216 D29 -2.71030 -0.00422 0.00000 -0.06771 -0.06750 -2.77781 D30 -0.31882 -0.00426 0.00000 -0.04770 -0.04751 -0.36633 D31 1.09563 -0.00075 0.00000 -0.03165 -0.03216 1.06347 D32 -1.89553 0.00065 0.00000 0.00014 -0.00020 -1.89573 D33 -0.22237 -0.00589 0.00000 -0.08838 -0.08846 -0.31083 D34 3.06966 -0.00450 0.00000 -0.05659 -0.05650 3.01315 D35 -3.12741 -0.00100 0.00000 -0.02735 -0.02764 3.12813 D36 0.16461 0.00040 0.00000 0.00444 0.00432 0.16893 D37 -0.88117 0.00336 0.00000 0.04485 0.04500 -0.83617 D38 0.16599 0.00234 0.00000 0.04411 0.04397 0.20996 D39 3.09867 0.00042 0.00000 0.01166 0.01171 3.11039 D40 2.10841 0.00191 0.00000 0.01285 0.01287 2.12128 D41 -3.12761 0.00089 0.00000 0.01211 0.01184 -3.11577 D42 -0.19493 -0.00103 0.00000 -0.02034 -0.02042 -0.21535 Item Value Threshold Converged? Maximum Force 0.019518 0.000450 NO RMS Force 0.003677 0.000300 NO Maximum Displacement 0.180356 0.001800 NO RMS Displacement 0.054470 0.001200 NO Predicted change in Energy=-1.274509D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.068121 1.936151 0.882203 2 6 0 -4.499692 2.306841 -0.323465 3 6 0 -3.840140 1.470503 -1.174724 4 6 0 -3.152449 1.810209 2.263767 5 6 0 -2.262270 1.407934 1.273985 6 6 0 -1.915969 2.191476 0.214291 7 1 0 -5.724872 2.644156 1.350056 8 1 0 -4.501707 3.357033 -0.562663 9 1 0 -1.966714 0.373274 1.264317 10 1 0 -2.200420 3.225436 0.257469 11 1 0 -1.221158 1.958793 -0.566396 12 1 0 -5.187621 0.909538 1.162546 13 1 0 -3.392234 1.779665 -2.096999 14 1 0 -3.885774 0.414058 -0.988851 15 1 0 -3.421707 2.830488 2.434314 16 1 0 -3.365870 1.110061 3.048501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383531 0.000000 3 C 2.440433 1.363493 0.000000 4 C 2.365244 2.958966 3.523002 0.000000 5 C 2.881892 2.892394 2.913720 1.390651 0.000000 6 C 3.232237 2.641612 2.480241 2.423757 1.362649 7 H 1.073070 2.101313 3.362170 2.854417 3.677450 8 H 2.104131 1.077090 2.090762 3.493117 3.491037 9 H 3.493897 3.560297 3.265357 2.114154 1.076089 10 H 3.205660 2.543217 2.796363 2.633336 2.083373 11 H 4.110727 3.305895 2.732683 3.429546 2.185031 12 H 1.070890 2.152656 2.755580 2.483107 2.969595 13 H 3.421802 2.156339 1.070883 4.367460 3.574708 14 H 2.686178 2.098157 1.073642 3.614766 2.957023 15 H 2.433015 3.006926 3.879407 1.068904 2.171247 16 H 2.876269 3.753397 4.265030 1.073109 2.110821 6 7 8 9 10 6 C 0.000000 7 H 4.000327 0.000000 8 H 2.940786 2.379667 0.000000 9 H 2.100235 4.391811 4.320516 0.000000 10 H 1.073243 3.735424 2.446601 3.033676 0.000000 11 H 1.070689 4.942261 3.566104 2.534016 1.800581 12 H 3.639541 1.825567 3.071978 3.266830 3.886633 13 H 2.773266 4.250968 2.464388 3.912606 3.009018 14 H 2.913228 3.718347 3.036793 2.959936 3.506791 15 H 2.757550 2.552431 3.228857 3.086065 2.527089 16 H 3.362204 3.286799 4.402216 2.384073 3.690927 11 12 13 14 15 11 H 0.000000 12 H 4.452303 0.000000 13 H 2.662405 3.821670 0.000000 14 H 3.108835 2.562970 1.826597 0.000000 15 H 3.821849 2.902739 4.651654 4.215750 0.000000 16 H 4.288078 2.629793 5.188952 4.129762 1.827624 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.768017 1.455794 -0.041470 2 6 0 1.346391 0.259098 0.342668 3 6 0 1.508043 -0.831954 -0.458948 4 6 0 -1.527356 0.889194 0.026383 5 6 0 -1.377179 -0.447258 -0.327532 6 6 0 -0.736556 -1.361750 0.453570 7 1 0 0.886985 2.290404 0.622423 8 1 0 1.606527 0.153266 1.382500 9 1 0 -1.635959 -0.725160 -1.334394 10 1 0 -0.510488 -1.070603 1.461527 11 1 0 -0.607204 -2.406471 0.258117 12 1 0 0.556607 1.681739 -1.066682 13 1 0 1.943906 -1.756151 -0.138523 14 1 0 1.318745 -0.724742 -1.510318 15 1 0 -1.409021 1.250719 1.025308 16 1 0 -2.038253 1.528252 -0.667988 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5630823 3.3381579 2.2549765 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.8385360121 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.88D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Computational\Tutorial\Chair Boat\boat_ts_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999870 -0.000747 -0.004749 0.015387 Ang= -1.85 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724242. 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) = -231.583398396 A.U. after 12 cycles NFock= 12 Conv=0.79D-08 -V/T= 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.013720616 -0.007564560 0.012724928 2 6 -0.017262652 0.002374248 -0.015844937 3 6 0.012914049 0.006595492 0.021670166 4 6 -0.018396282 0.001144284 -0.022852458 5 6 0.011517065 -0.001243802 0.002497257 6 6 -0.007895302 0.000299560 -0.003983161 7 1 0.003642489 -0.001190070 0.007923459 8 1 -0.002217722 -0.000410551 -0.000747348 9 1 0.001791073 0.000648590 0.001708196 10 1 0.001140683 0.000978421 -0.003415601 11 1 0.003190159 -0.007933813 0.005055476 12 1 -0.007860572 -0.001337516 -0.007599347 13 1 -0.003911583 0.003284667 -0.000791951 14 1 0.004524933 -0.000574512 -0.001450013 15 1 0.011402820 0.002579006 0.004392942 16 1 -0.006299775 0.002350556 0.000712391 ------------------------------------------------------------------- Cartesian Forces: Max 0.022852458 RMS 0.008288498 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014481416 RMS 0.003628855 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 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07591 0.00377 0.00995 0.01833 0.02161 Eigenvalues --- 0.02260 0.02468 0.02661 0.02769 0.02892 Eigenvalues --- 0.03033 0.03366 0.03976 0.04548 0.05373 Eigenvalues --- 0.07100 0.07577 0.09417 0.10434 0.11509 Eigenvalues --- 0.12211 0.12624 0.13173 0.13771 0.15772 Eigenvalues --- 0.15966 0.17299 0.21648 0.36029 0.36030 Eigenvalues --- 0.36031 0.36039 0.36056 0.36059 0.36059 Eigenvalues --- 0.36091 0.36369 0.36382 0.40970 0.43661 Eigenvalues --- 0.45990 0.464061000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D1 R7 D2 A10 D32 1 0.26676 -0.26066 0.25987 -0.23241 0.22327 D22 A25 A16 D7 D3 1 0.22306 -0.20292 0.19791 0.18621 0.18508 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03285 0.09652 0.00965 -0.07591 2 R2 -0.64061 -0.14143 -0.02646 0.00377 3 R3 0.00193 0.00022 0.00712 0.00995 4 R4 0.00171 0.00119 0.00126 0.01833 5 R5 -0.04331 -0.06948 -0.00032 0.02161 6 R6 -0.00001 -0.00319 0.00059 0.02260 7 R7 0.66205 -0.26066 0.00043 0.02468 8 R8 -0.00146 0.00062 -0.00264 0.02661 9 R9 -0.00124 0.00261 -0.00148 0.02769 10 R10 -0.02887 0.08607 -0.00179 0.02892 11 R11 -0.00110 0.00101 0.00461 0.03033 12 R12 -0.00153 -0.00016 0.00300 0.03366 13 R13 0.04040 -0.07775 -0.00291 0.03976 14 R14 0.00003 -0.00291 -0.00057 0.04548 15 R15 0.00164 0.00321 -0.00189 0.05373 16 R16 0.00200 -0.00039 -0.00140 0.07100 17 A1 0.08706 0.12045 0.00028 0.07577 18 A2 -0.00119 -0.05197 0.00068 0.09417 19 A3 -0.00932 -0.01680 0.00018 0.10434 20 A4 -0.02307 -0.10259 -0.00259 0.11509 21 A5 0.00865 0.12472 0.00070 0.12211 22 A6 -0.01328 -0.00422 -0.00040 0.12624 23 A7 0.01082 -0.04849 0.00180 0.13173 24 A8 -0.00760 0.02247 0.00050 0.13771 25 A9 -0.00304 0.02644 -0.00027 0.15772 26 A10 -0.08100 -0.23241 0.00044 0.15966 27 A11 -0.00743 0.05167 0.01094 0.17299 28 A12 0.00100 -0.02846 -0.00262 0.21648 29 A13 0.02766 0.05218 0.00032 0.36029 30 A14 0.00303 0.05753 -0.00010 0.36030 31 A15 0.01464 -0.00545 0.00025 0.36031 32 A16 -0.07298 0.19791 0.00041 0.36039 33 A17 -0.00982 0.08789 0.00017 0.36056 34 A18 0.02567 -0.13296 0.00030 0.36059 35 A19 0.00927 -0.01531 -0.00002 0.36059 36 A20 -0.00925 -0.02824 -0.00022 0.36091 37 A21 0.01439 -0.00523 -0.00009 0.36369 38 A22 -0.01666 -0.09881 -0.00016 0.36382 39 A23 0.00866 0.03400 0.00511 0.40970 40 A24 0.00865 0.05614 0.00024 0.43661 41 A25 0.07771 -0.20292 -0.00950 0.45990 42 A26 0.00897 0.00313 -0.00045 0.46406 43 A27 -0.03665 0.06209 0.000001000.00000 44 A28 0.00322 -0.05038 0.000001000.00000 45 A29 0.00310 0.09575 0.000001000.00000 46 A30 -0.02044 -0.01315 0.000001000.00000 47 D1 0.07580 0.26676 0.000001000.00000 48 D2 0.07395 0.25987 0.000001000.00000 49 D3 0.06029 0.18508 0.000001000.00000 50 D4 0.05844 0.17819 0.000001000.00000 51 D5 -0.00730 -0.01444 0.000001000.00000 52 D6 -0.00915 -0.02133 0.000001000.00000 53 D7 -0.01903 0.18621 0.000001000.00000 54 D8 0.03448 0.12225 0.000001000.00000 55 D9 0.06842 0.11842 0.000001000.00000 56 D10 -0.09682 0.10494 0.000001000.00000 57 D11 -0.04332 0.04098 0.000001000.00000 58 D12 -0.00938 0.03715 0.000001000.00000 59 D13 -0.05020 0.05603 0.000001000.00000 60 D14 0.00330 -0.00793 0.000001000.00000 61 D15 0.03724 -0.01176 0.000001000.00000 62 D16 0.06449 0.08868 0.000001000.00000 63 D17 0.05308 0.11685 0.000001000.00000 64 D18 -0.01157 -0.01906 0.000001000.00000 65 D19 0.06611 0.09536 0.000001000.00000 66 D20 0.05470 0.12353 0.000001000.00000 67 D21 -0.00995 -0.01238 0.000001000.00000 68 D22 0.00473 0.22306 0.000001000.00000 69 D23 0.04210 0.08774 0.000001000.00000 70 D24 0.08324 0.04528 0.000001000.00000 71 D25 -0.09357 0.06470 0.000001000.00000 72 D26 -0.05621 -0.07062 0.000001000.00000 73 D27 -0.01507 -0.11308 0.000001000.00000 74 D28 -0.04639 0.16629 0.000001000.00000 75 D29 -0.00903 0.03097 0.000001000.00000 76 D30 0.03211 -0.01149 0.000001000.00000 77 D31 -0.06898 0.17423 0.000001000.00000 78 D32 -0.07416 0.22327 0.000001000.00000 79 D33 0.01391 -0.13325 0.000001000.00000 80 D34 0.00873 -0.08421 0.000001000.00000 81 D35 -0.04489 0.05936 0.000001000.00000 82 D36 -0.05008 0.10839 0.000001000.00000 83 D37 -0.07609 0.13881 0.000001000.00000 84 D38 0.00272 0.00812 0.000001000.00000 85 D39 -0.07432 0.17361 0.000001000.00000 86 D40 -0.07090 0.08691 0.000001000.00000 87 D41 0.00792 -0.04378 0.000001000.00000 88 D42 -0.06913 0.12171 0.000001000.00000 RFO step: Lambda0=1.206890519D-03 Lambda=-2.64913432D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.620 Iteration 1 RMS(Cart)= 0.05770964 RMS(Int)= 0.00807257 Iteration 2 RMS(Cart)= 0.01210568 RMS(Int)= 0.00077939 Iteration 3 RMS(Cart)= 0.00002462 RMS(Int)= 0.00077922 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00077922 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61449 0.00871 0.00000 0.00508 0.00539 2.61989 R2 6.10804 -0.00004 0.00000 -0.02213 -0.02229 6.08575 R3 2.02781 0.00044 0.00000 0.00166 0.00166 2.02947 R4 2.02369 0.00017 0.00000 0.00053 0.00053 2.02422 R5 2.57663 -0.00313 0.00000 0.00122 0.00208 2.57871 R6 2.03540 -0.00023 0.00000 -0.00124 -0.00124 2.03416 R7 6.65751 -0.01448 0.00000 -0.27424 -0.27488 6.38263 R8 2.02368 -0.00001 0.00000 0.00030 0.00030 2.02398 R9 2.02889 0.00012 0.00000 -0.00011 -0.00011 2.02878 R10 2.62795 0.00608 0.00000 0.00327 0.00397 2.63192 R11 2.01994 0.00029 0.00000 0.00146 0.00146 2.02140 R12 2.02788 0.00024 0.00000 0.00128 0.00128 2.02916 R13 2.57503 -0.00435 0.00000 0.00373 0.00378 2.57881 R14 2.03351 -0.00015 0.00000 -0.00048 -0.00048 2.03304 R15 2.02814 0.00050 0.00000 0.00106 0.00106 2.02920 R16 2.02331 0.00011 0.00000 0.00104 0.00104 2.02434 A1 0.92490 0.00456 0.00000 0.02096 0.02278 0.94768 A2 2.04274 -0.00218 0.00000 -0.00552 -0.00641 2.03634 A3 2.13038 0.00088 0.00000 -0.00122 -0.00176 2.12861 A4 2.25860 -0.00114 0.00000 0.03016 0.02982 2.28842 A5 1.81177 0.00076 0.00000 -0.01053 -0.01094 1.80083 A6 2.03765 -0.00020 0.00000 -0.00912 -0.00897 2.02868 A7 2.18763 -0.00404 0.00000 -0.02824 -0.02993 2.15770 A8 2.04205 0.00153 0.00000 0.00840 0.00784 2.04989 A9 2.04915 0.00216 0.00000 0.01279 0.01214 2.06129 A10 0.95933 -0.00317 0.00000 0.03964 0.03916 0.99849 A11 2.16872 0.00382 0.00000 0.01014 0.00825 2.17697 A12 2.06566 -0.00239 0.00000 -0.00511 -0.00510 2.06056 A13 2.39071 0.00401 0.00000 0.03960 0.03871 2.42942 A14 1.50496 -0.00092 0.00000 -0.02887 -0.02822 1.47674 A15 2.03863 -0.00149 0.00000 -0.01246 -0.01200 2.02663 A16 0.93028 0.00542 0.00000 0.02028 0.02064 0.95092 A17 1.77072 0.00189 0.00000 0.02591 0.02498 1.79570 A18 2.22938 -0.00171 0.00000 0.02101 0.02179 2.25116 A19 2.15426 0.00129 0.00000 -0.00356 -0.00481 2.14945 A20 2.04772 -0.00268 0.00000 -0.00719 -0.00807 2.03965 A21 2.04428 -0.00024 0.00000 -0.01234 -0.01375 2.03054 A22 2.15297 -0.00406 0.00000 -0.01263 -0.01119 2.14179 A23 2.04918 0.00145 0.00000 0.00337 0.00247 2.05164 A24 2.06700 0.00233 0.00000 0.00282 0.00146 2.06845 A25 1.09959 -0.00620 0.00000 -0.02579 -0.02646 1.07313 A26 1.37894 0.00174 0.00000 0.02138 0.02157 1.40051 A27 2.44396 0.00473 0.00000 0.04346 0.04309 2.48704 A28 2.04353 -0.00210 0.00000 0.00019 0.00033 2.04386 A29 2.22307 0.00298 0.00000 0.00041 0.00113 2.22419 A30 1.99401 -0.00110 0.00000 -0.00940 -0.01086 1.98315 D1 1.25208 -0.00424 0.00000 -0.15567 -0.15453 1.09755 D2 -1.78634 -0.00028 0.00000 -0.07332 -0.07298 -1.85933 D3 -2.92765 -0.00374 0.00000 -0.11136 -0.11055 -3.03821 D4 0.31711 0.00021 0.00000 -0.02902 -0.02900 0.28811 D5 -0.19894 -0.00790 0.00000 -0.15659 -0.15662 -0.35556 D6 3.04582 -0.00394 0.00000 -0.07425 -0.07507 2.97075 D7 -2.76983 -0.00281 0.00000 -0.06505 -0.06345 -2.83327 D8 1.27442 -0.00273 0.00000 -0.06490 -0.06346 1.21096 D9 -0.72930 -0.00471 0.00000 -0.09076 -0.09046 -0.81976 D10 1.82479 -0.00377 0.00000 -0.05254 -0.05237 1.77241 D11 -0.41416 -0.00368 0.00000 -0.05239 -0.05239 -0.46654 D12 -2.41788 -0.00566 0.00000 -0.07825 -0.07939 -2.49726 D13 -0.67626 -0.00295 0.00000 -0.06208 -0.06124 -0.73750 D14 -2.91520 -0.00286 0.00000 -0.06193 -0.06125 -2.97646 D15 1.36426 -0.00484 0.00000 -0.08779 -0.08825 1.27601 D16 -0.90525 0.00557 0.00000 0.08003 0.07926 -0.82598 D17 -3.12302 0.00292 0.00000 0.02085 0.01994 -3.10308 D18 0.17665 0.00358 0.00000 0.07930 0.07883 0.25548 D19 2.13280 0.00157 0.00000 -0.00286 -0.00304 2.12976 D20 -0.08497 -0.00108 0.00000 -0.06204 -0.06236 -0.14734 D21 -3.06849 -0.00042 0.00000 -0.00360 -0.00347 -3.07196 D22 -2.68190 -0.00397 0.00000 -0.09151 -0.09263 -2.77453 D23 -0.52869 -0.00511 0.00000 -0.12075 -0.12118 -0.64987 D24 1.88279 -0.00490 0.00000 -0.08153 -0.08193 1.80086 D25 -0.85183 -0.00282 0.00000 -0.05688 -0.05678 -0.90861 D26 1.30138 -0.00397 0.00000 -0.08611 -0.08533 1.21605 D27 -2.57032 -0.00375 0.00000 -0.04689 -0.04608 -2.61641 D28 1.35216 -0.00361 0.00000 -0.08621 -0.08668 1.26548 D29 -2.77781 -0.00475 0.00000 -0.11545 -0.11523 -2.89304 D30 -0.36633 -0.00454 0.00000 -0.07623 -0.07598 -0.44231 D31 1.06347 -0.00036 0.00000 -0.06210 -0.06400 0.99947 D32 -1.89573 0.00120 0.00000 -0.02108 -0.02257 -1.91830 D33 -0.31083 -0.00649 0.00000 -0.12063 -0.12107 -0.43190 D34 3.01315 -0.00493 0.00000 -0.07961 -0.07964 2.93351 D35 3.12813 0.00001 0.00000 -0.02776 -0.02866 3.09947 D36 0.16893 0.00157 0.00000 0.01326 0.01277 0.18170 D37 -0.83617 0.00359 0.00000 0.04781 0.04756 -0.78861 D38 0.20996 0.00244 0.00000 0.05536 0.05471 0.26467 D39 3.11039 0.00108 0.00000 0.00779 0.00797 3.11835 D40 2.12128 0.00192 0.00000 0.00643 0.00583 2.12711 D41 -3.11577 0.00077 0.00000 0.01398 0.01298 -3.10279 D42 -0.21535 -0.00059 0.00000 -0.03359 -0.03376 -0.24911 Item Value Threshold Converged? Maximum Force 0.014481 0.000450 NO RMS Force 0.003629 0.000300 NO Maximum Displacement 0.214224 0.001800 NO RMS Displacement 0.064555 0.001200 NO Predicted change in Energy=-1.500501D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.046845 1.913738 0.916096 2 6 0 -4.534580 2.324492 -0.304941 3 6 0 -3.781759 1.525816 -1.115803 4 6 0 -3.205078 1.830118 2.198202 5 6 0 -2.280434 1.393012 1.252829 6 6 0 -1.922377 2.142359 0.169988 7 1 0 -5.705089 2.598263 1.417598 8 1 0 -4.596899 3.372672 -0.541882 9 1 0 -1.999929 0.354607 1.274214 10 1 0 -2.181719 3.184207 0.188646 11 1 0 -1.209242 1.890981 -0.588825 12 1 0 -5.164000 0.877844 1.162265 13 1 0 -3.349387 1.834863 -2.045685 14 1 0 -3.772412 0.470693 -0.917779 15 1 0 -3.409650 2.863839 2.382001 16 1 0 -3.447319 1.148112 2.991426 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386385 0.000000 3 C 2.424777 1.364596 0.000000 4 C 2.245639 2.877100 3.377543 0.000000 5 C 2.835062 2.894042 2.807495 1.392753 0.000000 6 C 3.220442 2.661266 2.343221 2.420014 1.364650 7 H 1.073947 2.100519 3.356704 2.729367 3.634287 8 H 2.111075 1.076432 2.098742 3.438706 3.536389 9 H 3.441342 3.577517 3.202940 2.117374 1.075837 10 H 3.217487 2.553173 2.648014 2.630425 2.085811 11 H 4.122196 3.365471 2.651206 3.428496 2.187947 12 H 1.071169 2.154450 2.742272 2.411922 2.930624 13 H 3.414635 2.162084 1.071044 4.246343 3.495438 14 H 2.658883 2.095958 1.073585 3.446628 2.790736 15 H 2.394155 2.962435 3.763430 1.069678 2.171058 16 H 2.729773 3.664975 4.138096 1.073786 2.108155 6 7 8 9 10 6 C 0.000000 7 H 4.009151 0.000000 8 H 3.028778 2.380621 0.000000 9 H 2.102709 4.333908 4.376205 0.000000 10 H 1.073804 3.777273 2.530273 3.036139 0.000000 11 H 1.071237 4.973793 3.697814 2.540972 1.795162 12 H 3.618250 1.821487 3.074067 3.208996 3.893744 13 H 2.653323 4.257515 2.486477 3.877360 2.859443 14 H 2.720356 3.703482 3.040158 2.821348 3.334312 15 H 2.761434 2.503926 3.196492 3.083951 2.534020 16 H 3.357750 3.110852 4.330642 2.381891 3.688225 11 12 13 14 15 11 H 0.000000 12 H 4.442170 0.000000 13 H 2.589558 3.807841 0.000000 14 H 2.948774 2.535522 1.819913 0.000000 15 H 3.822833 2.917136 4.546078 4.092346 0.000000 16 H 4.287078 2.523067 5.084654 3.980762 1.821136 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.823307 1.403870 -0.084281 2 6 0 1.378910 0.200014 0.320812 3 6 0 1.351206 -0.936845 -0.433446 4 6 0 -1.377528 0.987292 0.075965 5 6 0 -1.391711 -0.351516 -0.307641 6 6 0 -0.792603 -1.334942 0.424625 7 1 0 0.993833 2.251932 0.552174 8 1 0 1.698507 0.120930 1.345658 9 1 0 -1.708416 -0.578489 -1.310440 10 1 0 -0.518754 -1.094839 1.434779 11 1 0 -0.773600 -2.384826 0.212651 12 1 0 0.623081 1.617741 -1.114607 13 1 0 1.744585 -1.883890 -0.124423 14 1 0 1.095402 -0.847590 -1.472283 15 1 0 -1.260132 1.303789 1.090981 16 1 0 -1.843990 1.688004 -0.590692 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5561609 3.5615393 2.3289807 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.1315714098 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.02D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Computational\Tutorial\Chair Boat\boat_ts_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999336 0.000505 -0.010802 0.034787 Ang= 4.18 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724375. 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) = -231.597716187 A.U. after 12 cycles NFock= 12 Conv=0.95D-08 -V/T= 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.013357345 -0.005300397 0.012002373 2 6 -0.011635962 0.000297966 -0.012264798 3 6 0.011202601 0.003907094 0.016462451 4 6 -0.016938833 0.001324568 -0.018238442 5 6 0.009975846 -0.000983650 0.001804336 6 6 -0.009345445 0.003798107 -0.003928750 7 1 0.002541464 -0.002166348 0.006909418 8 1 -0.001834625 -0.000442454 -0.000805162 9 1 0.001423921 0.000369367 0.001400996 10 1 0.001920619 0.000621075 -0.002306628 11 1 0.002848337 -0.008516115 0.005198714 12 1 -0.007566016 -0.001043591 -0.007496897 13 1 -0.004764282 0.003674035 -0.001315991 14 1 0.003286421 -0.000252115 -0.002258624 15 1 0.010702379 0.001918240 0.003619144 16 1 -0.005173769 0.002794219 0.001217860 ------------------------------------------------------------------- Cartesian Forces: Max 0.018238442 RMS 0.007086681 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010444720 RMS 0.003135018 Search for a saddle point. Step number 16 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07257 0.00650 0.00988 0.01855 0.02176 Eigenvalues --- 0.02280 0.02491 0.02601 0.02746 0.02870 Eigenvalues --- 0.03091 0.03377 0.03859 0.04735 0.05316 Eigenvalues --- 0.06850 0.07372 0.09161 0.10255 0.11356 Eigenvalues --- 0.12096 0.13041 0.13079 0.14057 0.15642 Eigenvalues --- 0.15788 0.17530 0.21559 0.36029 0.36030 Eigenvalues --- 0.36031 0.36039 0.36056 0.36059 0.36059 Eigenvalues --- 0.36091 0.36369 0.36382 0.41136 0.43773 Eigenvalues --- 0.46052 0.463931000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D2 D1 D32 A10 1 0.32696 -0.24126 -0.22989 -0.22438 0.22331 D22 A25 A16 D7 D39 1 -0.20648 0.20280 -0.20129 -0.17976 -0.17954 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03157 -0.09533 -0.01249 -0.07257 2 R2 -0.64656 0.15215 -0.02019 0.00650 3 R3 0.00182 -0.00044 -0.00799 0.00988 4 R4 0.00158 -0.00125 0.00284 0.01855 5 R5 -0.04108 0.07000 -0.00022 0.02176 6 R6 0.00001 0.00346 0.00102 0.02280 7 R7 0.66117 0.32696 -0.00020 0.02491 8 R8 -0.00157 -0.00057 -0.00200 0.02601 9 R9 -0.00132 -0.00267 0.00046 0.02746 10 R10 -0.02889 -0.08490 -0.00132 0.02870 11 R11 -0.00125 -0.00114 0.00349 0.03091 12 R12 -0.00162 0.00002 -0.00283 0.03377 13 R13 0.03935 0.07552 -0.00143 0.03859 14 R14 0.00002 0.00309 -0.00074 0.04735 15 R15 0.00153 -0.00342 -0.00123 0.05316 16 R16 0.00187 0.00026 -0.00103 0.06850 17 A1 0.08115 -0.12589 -0.00093 0.07372 18 A2 0.00024 0.05523 0.00130 0.09161 19 A3 -0.01158 0.02187 -0.00003 0.10255 20 A4 -0.02104 0.09415 -0.00196 0.11356 21 A5 0.00921 -0.12238 0.00008 0.12096 22 A6 -0.01407 0.00911 0.00003 0.13041 23 A7 0.00980 0.05103 0.00167 0.13079 24 A8 -0.00406 -0.02466 0.00098 0.14057 25 A9 -0.00549 -0.02411 -0.00026 0.15642 26 A10 -0.07931 0.22331 -0.00085 0.15788 27 A11 -0.00492 -0.05519 0.00876 0.17530 28 A12 0.00095 0.02656 -0.00208 0.21559 29 A13 0.02700 -0.05641 0.00036 0.36029 30 A14 0.00125 -0.05328 -0.00018 0.36030 31 A15 0.01570 0.00560 -0.00015 0.36031 32 A16 -0.07336 -0.20129 0.00031 0.36039 33 A17 -0.01003 -0.10258 0.00024 0.36056 34 A18 0.02232 0.13094 0.00008 0.36059 35 A19 0.01258 0.02664 0.00010 0.36059 36 A20 -0.00782 0.03320 0.00011 0.36091 37 A21 0.01500 0.01146 0.00006 0.36369 38 A22 -0.01169 0.09870 -0.00009 0.36382 39 A23 0.00420 -0.03184 0.00579 0.41136 40 A24 0.00813 -0.05372 0.00043 0.43773 41 A25 0.07681 0.20280 -0.00834 0.46052 42 A26 0.00512 -0.00192 -0.00114 0.46393 43 A27 -0.03329 -0.07121 0.000001000.00000 44 A28 0.00136 0.04575 0.000001000.00000 45 A29 0.00101 -0.09730 0.000001000.00000 46 A30 -0.01865 0.01502 0.000001000.00000 47 D1 0.07282 -0.22989 0.000001000.00000 48 D2 0.07190 -0.24126 0.000001000.00000 49 D3 0.05734 -0.15920 0.000001000.00000 50 D4 0.05642 -0.17056 0.000001000.00000 51 D5 -0.00740 0.05149 0.000001000.00000 52 D6 -0.00832 0.04013 0.000001000.00000 53 D7 -0.01537 -0.17976 0.000001000.00000 54 D8 0.03684 -0.10987 0.000001000.00000 55 D9 0.07672 -0.10053 0.000001000.00000 56 D10 -0.09396 -0.10082 0.000001000.00000 57 D11 -0.04174 -0.03093 0.000001000.00000 58 D12 -0.00187 -0.02160 0.000001000.00000 59 D13 -0.04794 -0.04928 0.000001000.00000 60 D14 0.00427 0.02061 0.000001000.00000 61 D15 0.04414 0.02995 0.000001000.00000 62 D16 0.06328 -0.09877 0.000001000.00000 63 D17 0.05714 -0.12349 0.000001000.00000 64 D18 -0.01089 0.00477 0.000001000.00000 65 D19 0.06436 -0.08733 0.000001000.00000 66 D20 0.05822 -0.11205 0.000001000.00000 67 D21 -0.00981 0.01622 0.000001000.00000 68 D22 0.00884 -0.20648 0.000001000.00000 69 D23 0.04409 -0.06715 0.000001000.00000 70 D24 0.08626 -0.02937 0.000001000.00000 71 D25 -0.08801 -0.04804 0.000001000.00000 72 D26 -0.05276 0.09129 0.000001000.00000 73 D27 -0.01058 0.12907 0.000001000.00000 74 D28 -0.04156 -0.14868 0.000001000.00000 75 D29 -0.00631 -0.00936 0.000001000.00000 76 D30 0.03586 0.02842 0.000001000.00000 77 D31 -0.06642 -0.16410 0.000001000.00000 78 D32 -0.07086 -0.22438 0.000001000.00000 79 D33 0.01403 0.15867 0.000001000.00000 80 D34 0.00959 0.09839 0.000001000.00000 81 D35 -0.04702 -0.05342 0.000001000.00000 82 D36 -0.05146 -0.11371 0.000001000.00000 83 D37 -0.07033 -0.16104 0.000001000.00000 84 D38 0.00484 -0.02358 0.000001000.00000 85 D39 -0.06985 -0.17954 0.000001000.00000 86 D40 -0.06636 -0.09730 0.000001000.00000 87 D41 0.00881 0.04016 0.000001000.00000 88 D42 -0.06588 -0.11579 0.000001000.00000 RFO step: Lambda0=2.089527513D-03 Lambda=-1.94460468D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.846 Iteration 1 RMS(Cart)= 0.07749424 RMS(Int)= 0.00622587 Iteration 2 RMS(Cart)= 0.00821678 RMS(Int)= 0.00134766 Iteration 3 RMS(Cart)= 0.00001602 RMS(Int)= 0.00134759 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00134759 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61989 0.00898 0.00000 0.00308 0.00367 2.62356 R2 6.08575 -0.00181 0.00000 -0.04543 -0.04591 6.03985 R3 2.02947 0.00029 0.00000 0.00215 0.00215 2.03162 R4 2.02422 0.00011 0.00000 0.00044 0.00044 2.02466 R5 2.57871 -0.00173 0.00000 0.01474 0.01645 2.59517 R6 2.03416 -0.00015 0.00000 -0.00104 -0.00104 2.03312 R7 6.38263 -0.01044 0.00000 -0.24744 -0.24871 6.13392 R8 2.02398 0.00028 0.00000 0.00225 0.00225 2.02623 R9 2.02878 -0.00014 0.00000 -0.00203 -0.00203 2.02675 R10 2.63192 0.00578 0.00000 -0.00402 -0.00246 2.62946 R11 2.02140 0.00043 0.00000 0.00300 0.00300 2.02440 R12 2.02916 0.00029 0.00000 0.00226 0.00226 2.03143 R13 2.57881 -0.00366 0.00000 0.01317 0.01339 2.59220 R14 2.03304 0.00004 0.00000 0.00056 0.00056 2.03359 R15 2.02920 0.00010 0.00000 -0.00049 -0.00049 2.02870 R16 2.02434 0.00021 0.00000 0.00229 0.00229 2.02663 A1 0.94768 0.00413 0.00000 0.01392 0.01649 0.96417 A2 2.03634 -0.00153 0.00000 0.00652 0.00511 2.04144 A3 2.12861 0.00001 0.00000 -0.01488 -0.01563 2.11298 A4 2.28842 -0.00091 0.00000 0.05262 0.05158 2.34000 A5 1.80083 0.00109 0.00000 -0.02367 -0.02396 1.77687 A6 2.02868 -0.00039 0.00000 -0.01191 -0.01165 2.01703 A7 2.15770 -0.00389 0.00000 -0.04074 -0.04134 2.11635 A8 2.04989 0.00163 0.00000 0.01345 0.01244 2.06233 A9 2.06129 0.00183 0.00000 0.01499 0.01400 2.07529 A10 0.99849 -0.00374 0.00000 0.05657 0.05651 1.05499 A11 2.17697 0.00357 0.00000 0.00389 -0.00144 2.17553 A12 2.06056 -0.00203 0.00000 -0.00820 -0.00940 2.05116 A13 2.42942 0.00371 0.00000 0.06092 0.05963 2.48906 A14 1.47674 0.00046 0.00000 -0.01700 -0.01595 1.46079 A15 2.02663 -0.00177 0.00000 -0.01858 -0.01909 2.00754 A16 0.95092 0.00466 0.00000 -0.00529 -0.00345 0.94747 A17 1.79570 0.00152 0.00000 0.01314 0.01044 1.80613 A18 2.25116 -0.00104 0.00000 0.05437 0.05512 2.30628 A19 2.14945 0.00015 0.00000 -0.01552 -0.01626 2.13318 A20 2.03965 -0.00204 0.00000 0.00008 -0.00062 2.03903 A21 2.03054 -0.00019 0.00000 -0.01549 -0.01769 2.01285 A22 2.14179 -0.00424 0.00000 -0.01374 -0.01116 2.13063 A23 2.05164 0.00151 0.00000 0.00517 0.00403 2.05567 A24 2.06845 0.00244 0.00000 0.00155 -0.00054 2.06791 A25 1.07313 -0.00546 0.00000 -0.01083 -0.01167 1.06145 A26 1.40051 0.00215 0.00000 0.05218 0.05237 1.45288 A27 2.48704 0.00352 0.00000 0.03432 0.03334 2.52039 A28 2.04386 -0.00177 0.00000 0.00284 0.00214 2.04600 A29 2.22419 0.00260 0.00000 -0.01849 -0.01799 2.20620 A30 1.98315 -0.00108 0.00000 -0.00699 -0.01037 1.97278 D1 1.09755 -0.00205 0.00000 -0.19077 -0.18863 0.90892 D2 -1.85933 0.00045 0.00000 -0.11403 -0.11318 -1.97251 D3 -3.03821 -0.00182 0.00000 -0.12722 -0.12569 3.11929 D4 0.28811 0.00068 0.00000 -0.05048 -0.05025 0.23786 D5 -0.35556 -0.00653 0.00000 -0.17887 -0.17870 -0.53427 D6 2.97075 -0.00403 0.00000 -0.10213 -0.10326 2.86749 D7 -2.83327 -0.00184 0.00000 -0.10730 -0.10486 -2.93814 D8 1.21096 -0.00128 0.00000 -0.07484 -0.07256 1.13839 D9 -0.81976 -0.00397 0.00000 -0.14994 -0.14946 -0.96922 D10 1.77241 -0.00349 0.00000 -0.09491 -0.09475 1.67766 D11 -0.46654 -0.00292 0.00000 -0.06246 -0.06245 -0.52899 D12 -2.49726 -0.00561 0.00000 -0.13755 -0.13935 -2.63661 D13 -0.73750 -0.00319 0.00000 -0.11132 -0.11016 -0.84767 D14 -2.97646 -0.00262 0.00000 -0.07886 -0.07787 -3.05432 D15 1.27601 -0.00531 0.00000 -0.15396 -0.15476 1.12125 D16 -0.82598 0.00376 0.00000 0.06341 0.06220 -0.76378 D17 -3.10308 0.00141 0.00000 -0.03180 -0.03303 -3.13611 D18 0.25548 0.00297 0.00000 0.09944 0.09842 0.35391 D19 2.12976 0.00122 0.00000 -0.01400 -0.01400 2.11576 D20 -0.14734 -0.00113 0.00000 -0.10921 -0.10924 -0.25657 D21 -3.07196 0.00043 0.00000 0.02203 0.02222 -3.04974 D22 -2.77453 -0.00330 0.00000 -0.14812 -0.14960 -2.92413 D23 -0.64987 -0.00498 0.00000 -0.17563 -0.17647 -0.82634 D24 1.80086 -0.00438 0.00000 -0.11133 -0.11185 1.68901 D25 -0.90861 -0.00271 0.00000 -0.10420 -0.10372 -1.01233 D26 1.21605 -0.00439 0.00000 -0.13171 -0.13060 1.08545 D27 -2.61641 -0.00379 0.00000 -0.06740 -0.06597 -2.68238 D28 1.26548 -0.00252 0.00000 -0.11651 -0.11707 1.14841 D29 -2.89304 -0.00420 0.00000 -0.14402 -0.14395 -3.03698 D30 -0.44231 -0.00360 0.00000 -0.07972 -0.07932 -0.52163 D31 0.99947 0.00019 0.00000 -0.09179 -0.09473 0.90474 D32 -1.91830 0.00136 0.00000 -0.05579 -0.05818 -1.97648 D33 -0.43190 -0.00542 0.00000 -0.11936 -0.12023 -0.55214 D34 2.93351 -0.00425 0.00000 -0.08336 -0.08368 2.84983 D35 3.09947 0.00077 0.00000 -0.02530 -0.02664 3.07284 D36 0.18170 0.00195 0.00000 0.01070 0.00992 0.19161 D37 -0.78861 0.00264 0.00000 0.01408 0.01297 -0.77564 D38 0.26467 0.00248 0.00000 0.07740 0.07610 0.34077 D39 3.11835 0.00112 0.00000 -0.02306 -0.02277 3.09558 D40 2.12711 0.00132 0.00000 -0.02183 -0.02328 2.10383 D41 -3.10279 0.00116 0.00000 0.04148 0.03985 -3.06294 D42 -0.24911 -0.00019 0.00000 -0.05898 -0.05903 -0.30813 Item Value Threshold Converged? Maximum Force 0.010445 0.000450 NO RMS Force 0.003135 0.000300 NO Maximum Displacement 0.265019 0.001800 NO RMS Displacement 0.080339 0.001200 NO Predicted change in Energy=-1.336342D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.042367 1.876461 0.930746 2 6 0 -4.575510 2.345504 -0.289705 3 6 0 -3.694105 1.611760 -1.045155 4 6 0 -3.231729 1.866191 2.157585 5 6 0 -2.308768 1.373397 1.240289 6 6 0 -1.958914 2.071310 0.112381 7 1 0 -5.713613 2.516436 1.474503 8 1 0 -4.718730 3.386158 -0.522185 9 1 0 -2.051789 0.330023 1.298531 10 1 0 -2.158196 3.126174 0.105934 11 1 0 -1.230082 1.777521 -0.617437 12 1 0 -5.154848 0.826713 1.113182 13 1 0 -3.295800 1.922873 -1.990805 14 1 0 -3.632170 0.558772 -0.851109 15 1 0 -3.347607 2.914700 2.344175 16 1 0 -3.492493 1.221625 2.977419 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388328 0.000000 3 C 2.406670 1.373303 0.000000 4 C 2.187156 2.832793 3.245931 0.000000 5 C 2.796686 2.902411 2.683138 1.391451 0.000000 6 C 3.196149 2.661472 2.135875 2.417642 1.371735 7 H 1.075086 2.106400 3.353435 2.655027 3.599217 8 H 2.120126 1.075881 2.114674 3.420912 3.600755 9 H 3.386782 3.599143 3.135748 2.118973 1.076132 10 H 3.249698 2.570872 2.444886 2.636152 2.093241 11 H 4.115845 3.409092 2.506357 3.422748 2.185870 12 H 1.071403 2.147196 2.721854 2.422742 2.900895 13 H 3.404131 2.170258 1.072237 4.149272 3.422882 14 H 2.626779 2.097016 1.072508 3.304836 2.605562 15 H 2.438839 2.961259 3.647639 1.071267 2.161797 16 H 2.649488 3.620791 4.046474 1.074984 2.107572 6 7 8 9 10 6 C 0.000000 7 H 4.018865 0.000000 8 H 3.122192 2.394362 0.000000 9 H 2.108947 4.268527 4.446071 0.000000 10 H 1.073542 3.858205 2.649237 3.041722 0.000000 11 H 1.072448 5.002425 3.842844 2.537989 1.789840 12 H 3.572761 1.816021 3.068450 3.148020 3.909218 13 H 2.496535 4.266907 2.514514 3.860630 2.671776 14 H 2.452727 3.684199 3.046788 2.677850 3.111283 15 H 2.760558 2.552044 3.212207 3.074584 2.543450 16 H 3.358909 2.978030 4.293726 2.385214 3.695007 11 12 13 14 15 11 H 0.000000 12 H 4.393503 0.000000 13 H 2.484845 3.780524 0.000000 14 H 2.703698 2.499756 1.809095 0.000000 15 H 3.814215 3.023434 4.447298 3.980102 0.000000 16 H 4.283751 2.528785 5.021323 3.887995 1.813420 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.950842 1.308075 -0.149620 2 6 0 1.423138 0.078706 0.289750 3 6 0 1.117994 -1.081901 -0.377962 4 6 0 -1.207538 1.120204 0.149963 5 6 0 -1.409438 -0.185972 -0.285095 6 6 0 -0.873396 -1.263870 0.372515 7 1 0 1.214362 2.169550 0.437090 8 1 0 1.824179 0.015413 1.286084 9 1 0 -1.788919 -0.329663 -1.281793 10 1 0 -0.568998 -1.115997 1.391322 11 1 0 -1.016071 -2.297078 0.122976 12 1 0 0.775941 1.493289 -1.190298 13 1 0 1.448590 -2.058845 -0.084743 14 1 0 0.801633 -0.997584 -1.399276 15 1 0 -1.088922 1.365270 1.186055 16 1 0 -1.611411 1.904196 -0.464719 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5884762 3.7793974 2.3945399 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.4651005881 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.04D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Computational\Tutorial\Chair Boat\boat_ts_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998335 -0.000240 -0.013724 0.056027 Ang= -6.61 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724453. 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) = -231.609303298 A.U. after 13 cycles NFock= 13 Conv=0.96D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005962243 0.002166798 -0.000756820 2 6 -0.010638771 -0.000178796 0.002864351 3 6 0.017097382 -0.004094045 0.009256047 4 6 -0.002348589 -0.003727519 -0.012321043 5 6 0.003116747 -0.001698643 0.012889958 6 6 -0.012855489 0.011791478 -0.012879064 7 1 0.001621829 -0.002498804 0.004951114 8 1 -0.000243692 -0.000356725 -0.000384894 9 1 0.000262118 0.000142866 0.000462627 10 1 0.004956772 0.001500939 0.000696821 11 1 0.002830386 -0.007818671 0.005647525 12 1 -0.002755450 -0.000422014 -0.003368125 13 1 -0.005779692 0.003601694 -0.001623690 14 1 -0.001751257 -0.001600317 -0.005623207 15 1 0.004607172 0.000697654 -0.000576550 16 1 -0.004081709 0.002494105 0.000764950 ------------------------------------------------------------------- Cartesian Forces: Max 0.017097382 RMS 0.005934350 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007516914 RMS 0.002094571 Search for a saddle point. Step number 17 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07111 0.00640 0.00967 0.01972 0.02195 Eigenvalues --- 0.02254 0.02466 0.02573 0.02808 0.02992 Eigenvalues --- 0.03289 0.03392 0.03774 0.04959 0.05249 Eigenvalues --- 0.06549 0.07262 0.08948 0.10051 0.11301 Eigenvalues --- 0.12017 0.12917 0.13052 0.14875 0.15474 Eigenvalues --- 0.15546 0.17761 0.21419 0.36029 0.36030 Eigenvalues --- 0.36032 0.36040 0.36056 0.36059 0.36059 Eigenvalues --- 0.36092 0.36369 0.36382 0.41336 0.43903 Eigenvalues --- 0.46302 0.466341000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D2 D32 A10 D1 1 0.33108 -0.23085 -0.22525 0.22314 -0.21482 D22 A25 A16 D7 D39 1 -0.20936 0.20164 -0.19441 -0.18213 -0.18140 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03152 -0.09609 -0.00359 -0.07111 2 R2 -0.65319 0.15014 -0.01285 0.00640 3 R3 0.00175 -0.00049 -0.00523 0.00967 4 R4 0.00148 -0.00124 -0.00240 0.01972 5 R5 -0.03639 0.07529 0.00008 0.02195 6 R6 0.00001 0.00334 0.00042 0.02254 7 R7 0.65889 0.33108 -0.00133 0.02466 8 R8 -0.00168 -0.00040 -0.00043 0.02573 9 R9 -0.00139 -0.00239 0.00006 0.02808 10 R10 -0.03117 -0.08526 0.00031 0.02992 11 R11 -0.00138 -0.00121 0.00111 0.03289 12 R12 -0.00169 -0.00001 0.00094 0.03392 13 R13 0.03671 0.07912 -0.00049 0.03774 14 R14 0.00000 0.00304 0.00185 0.04959 15 R15 0.00147 -0.00313 -0.00058 0.05249 16 R16 0.00176 0.00033 -0.00021 0.06549 17 A1 0.07643 -0.12577 -0.00123 0.07262 18 A2 0.00098 0.05815 0.00214 0.08948 19 A3 -0.01406 0.02568 0.00073 0.10051 20 A4 -0.01868 0.08925 0.00221 0.11301 21 A5 0.00956 -0.12035 -0.00040 0.12017 22 A6 -0.01479 0.01323 0.00229 0.12917 23 A7 0.00461 0.05341 0.00072 0.13052 24 A8 0.00184 -0.02769 -0.00486 0.14875 25 A9 -0.00641 -0.02123 0.00041 0.15474 26 A10 -0.07650 0.22314 -0.00061 0.15546 27 A11 -0.00008 -0.06501 0.00149 0.17761 28 A12 0.00271 0.02193 -0.00087 0.21419 29 A13 0.02584 -0.05339 0.00016 0.36029 30 A14 -0.00195 -0.04741 0.00003 0.36030 31 A15 0.01683 0.00302 0.00037 0.36032 32 A16 -0.07431 -0.19441 0.00058 0.36040 33 A17 -0.00930 -0.11141 -0.00006 0.36056 34 A18 0.01853 0.12828 -0.00016 0.36059 35 A19 0.01518 0.03153 0.00007 0.36059 36 A20 -0.00434 0.04269 -0.00019 0.36092 37 A21 0.01468 0.01532 0.00001 0.36369 38 A22 -0.00478 0.09817 -0.00015 0.36382 39 A23 -0.00147 -0.03004 0.00295 0.41336 40 A24 0.00668 -0.05216 0.00013 0.43903 41 A25 0.07639 0.20164 -0.00309 0.46302 42 A26 0.00328 0.00812 -0.01015 0.46634 43 A27 -0.02835 -0.07253 0.000001000.00000 44 A28 -0.00220 0.03761 0.000001000.00000 45 A29 -0.00258 -0.10324 0.000001000.00000 46 A30 -0.01687 0.01441 0.000001000.00000 47 D1 0.06824 -0.21482 0.000001000.00000 48 D2 0.06903 -0.23085 0.000001000.00000 49 D3 0.05394 -0.14879 0.000001000.00000 50 D4 0.05472 -0.16482 0.000001000.00000 51 D5 -0.00932 0.06148 0.000001000.00000 52 D6 -0.00853 0.04545 0.000001000.00000 53 D7 -0.00895 -0.18213 0.000001000.00000 54 D8 0.03915 -0.11092 0.000001000.00000 55 D9 0.08498 -0.09994 0.000001000.00000 56 D10 -0.09091 -0.10262 0.000001000.00000 57 D11 -0.04281 -0.03140 0.000001000.00000 58 D12 0.00302 -0.02042 0.000001000.00000 59 D13 -0.04464 -0.04916 0.000001000.00000 60 D14 0.00346 0.02206 0.000001000.00000 61 D15 0.04929 0.03304 0.000001000.00000 62 D16 0.06085 -0.09557 0.000001000.00000 63 D17 0.06053 -0.12807 0.000001000.00000 64 D18 -0.00979 0.00802 0.000001000.00000 65 D19 0.06127 -0.08026 0.000001000.00000 66 D20 0.06095 -0.11275 0.000001000.00000 67 D21 -0.00937 0.02334 0.000001000.00000 68 D22 0.00763 -0.20936 0.000001000.00000 69 D23 0.04336 -0.06575 0.000001000.00000 70 D24 0.08806 -0.02897 0.000001000.00000 71 D25 -0.08687 -0.04453 0.000001000.00000 72 D26 -0.05114 0.09907 0.000001000.00000 73 D27 -0.00644 0.13586 0.000001000.00000 74 D28 -0.04019 -0.14991 0.000001000.00000 75 D29 -0.00446 -0.00630 0.000001000.00000 76 D30 0.04025 0.03048 0.000001000.00000 77 D31 -0.06546 -0.16351 0.000001000.00000 78 D32 -0.06837 -0.22525 0.000001000.00000 79 D33 0.01314 0.15965 0.000001000.00000 80 D34 0.01022 0.09791 0.000001000.00000 81 D35 -0.04936 -0.05102 0.000001000.00000 82 D36 -0.05227 -0.11276 0.000001000.00000 83 D37 -0.06319 -0.17303 0.000001000.00000 84 D38 0.00798 -0.02383 0.000001000.00000 85 D39 -0.06479 -0.18140 0.000001000.00000 86 D40 -0.06144 -0.10751 0.000001000.00000 87 D41 0.00973 0.04169 0.000001000.00000 88 D42 -0.06304 -0.11589 0.000001000.00000 RFO step: Lambda0=1.811844596D-04 Lambda=-1.14695356D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.932 Iteration 1 RMS(Cart)= 0.05602442 RMS(Int)= 0.00451208 Iteration 2 RMS(Cart)= 0.00340978 RMS(Int)= 0.00234841 Iteration 3 RMS(Cart)= 0.00002275 RMS(Int)= 0.00234832 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00234832 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62356 -0.00092 0.00000 -0.01197 -0.01196 2.61160 R2 6.03985 -0.00203 0.00000 -0.06409 -0.06363 5.97622 R3 2.03162 0.00000 0.00000 0.00190 0.00190 2.03352 R4 2.02466 0.00013 0.00000 -0.00005 -0.00005 2.02461 R5 2.59517 0.00752 0.00000 0.03842 0.03841 2.63358 R6 2.03312 -0.00023 0.00000 -0.00257 -0.00257 2.03055 R7 6.13392 -0.00497 0.00000 -0.19250 -0.19295 5.94097 R8 2.02623 0.00033 0.00000 0.00455 0.00455 2.03078 R9 2.02675 0.00045 0.00000 -0.00032 -0.00032 2.02642 R10 2.62946 -0.00489 0.00000 -0.02794 -0.02795 2.60151 R11 2.02440 0.00008 0.00000 0.00192 0.00192 2.02632 R12 2.03143 0.00008 0.00000 0.00145 0.00145 2.03288 R13 2.59220 0.00603 0.00000 0.03377 0.03376 2.62596 R14 2.03359 -0.00005 0.00000 -0.00055 -0.00055 2.03305 R15 2.02870 0.00055 0.00000 0.00190 0.00190 2.03060 R16 2.02663 0.00022 0.00000 0.00301 0.00301 2.02964 A1 0.96417 0.00033 0.00000 0.00561 0.00561 0.96978 A2 2.04144 0.00104 0.00000 0.02676 0.02639 2.06784 A3 2.11298 -0.00084 0.00000 -0.02493 -0.02529 2.08769 A4 2.34000 -0.00063 0.00000 0.03451 0.03442 2.37442 A5 1.77687 0.00099 0.00000 -0.01892 -0.01917 1.75770 A6 2.01703 -0.00062 0.00000 -0.01290 -0.01264 2.00440 A7 2.11635 -0.00093 0.00000 -0.02347 -0.02442 2.09193 A8 2.06233 0.00049 0.00000 0.00940 0.00915 2.07147 A9 2.07529 0.00026 0.00000 0.00153 0.00121 2.07650 A10 1.05499 -0.00180 0.00000 0.01785 0.02046 1.07546 A11 2.17553 0.00069 0.00000 -0.04581 -0.04863 2.12690 A12 2.05116 0.00040 0.00000 -0.00772 -0.01471 2.03645 A13 2.48906 0.00188 0.00000 0.09050 0.08941 2.57847 A14 1.46079 0.00371 0.00000 0.07254 0.06881 1.52960 A15 2.00754 -0.00238 0.00000 -0.01775 -0.03248 1.97506 A16 0.94747 0.00195 0.00000 0.01254 0.01250 0.95997 A17 1.80613 -0.00089 0.00000 -0.01386 -0.01429 1.79184 A18 2.30628 0.00020 0.00000 0.03369 0.03381 2.34009 A19 2.13318 -0.00143 0.00000 -0.03264 -0.03313 2.10005 A20 2.03903 0.00023 0.00000 0.03151 0.03100 2.07003 A21 2.01285 0.00043 0.00000 -0.01563 -0.01548 1.99737 A22 2.13063 -0.00340 0.00000 -0.02327 -0.02372 2.10691 A23 2.05567 0.00100 0.00000 0.00611 0.00534 2.06101 A24 2.06791 0.00200 0.00000 0.00029 -0.00107 2.06684 A25 1.06145 -0.00100 0.00000 -0.00687 -0.00440 1.05705 A26 1.45288 0.00262 0.00000 0.10944 0.10730 1.56018 A27 2.52039 0.00145 0.00000 0.02237 0.01813 2.53851 A28 2.04600 0.00060 0.00000 0.00642 0.00218 2.04818 A29 2.20620 -0.00107 0.00000 -0.06348 -0.06471 2.14149 A30 1.97278 -0.00065 0.00000 0.00327 -0.00458 1.96820 D1 0.90892 0.00053 0.00000 -0.10155 -0.10215 0.80677 D2 -1.97251 0.00128 0.00000 -0.04714 -0.04747 -2.01998 D3 3.11929 -0.00071 0.00000 -0.07171 -0.07164 3.04765 D4 0.23786 0.00005 0.00000 -0.01730 -0.01696 0.22090 D5 -0.53427 -0.00174 0.00000 -0.09830 -0.09879 -0.63306 D6 2.86749 -0.00098 0.00000 -0.04389 -0.04412 2.82338 D7 -2.93814 0.00065 0.00000 -0.06380 -0.06243 -3.00056 D8 1.13839 0.00137 0.00000 0.00970 0.01060 1.14899 D9 -0.96922 -0.00250 0.00000 -0.18208 -0.18274 -1.15196 D10 1.67766 -0.00161 0.00000 -0.08866 -0.08798 1.58968 D11 -0.52899 -0.00089 0.00000 -0.01515 -0.01495 -0.54394 D12 -2.63661 -0.00476 0.00000 -0.20694 -0.20829 -2.84490 D13 -0.84767 -0.00110 0.00000 -0.08241 -0.08128 -0.92895 D14 -3.05432 -0.00038 0.00000 -0.00890 -0.00825 -3.06258 D15 1.12125 -0.00425 0.00000 -0.20069 -0.20159 0.91966 D16 -0.76378 0.00046 0.00000 0.03302 0.03274 -0.73105 D17 -3.13611 -0.00102 0.00000 -0.08929 -0.08611 3.06096 D18 0.35391 0.00388 0.00000 0.15908 0.15602 0.50992 D19 2.11576 -0.00027 0.00000 -0.02068 -0.02096 2.09480 D20 -0.25657 -0.00175 0.00000 -0.14299 -0.13980 -0.39637 D21 -3.04974 0.00315 0.00000 0.10538 0.10232 -2.94741 D22 -2.92413 -0.00075 0.00000 -0.08654 -0.08542 -3.00955 D23 -0.82634 -0.00218 0.00000 -0.11918 -0.11816 -0.94450 D24 1.68901 -0.00260 0.00000 -0.12268 -0.12216 1.56685 D25 -1.01233 -0.00200 0.00000 -0.15349 -0.15495 -1.16728 D26 1.08545 -0.00343 0.00000 -0.18612 -0.18768 0.89777 D27 -2.68238 -0.00385 0.00000 -0.18963 -0.19169 -2.87406 D28 1.14841 0.00066 0.00000 -0.00944 -0.00778 1.14064 D29 -3.03698 -0.00077 0.00000 -0.04208 -0.04051 -3.07750 D30 -0.52163 -0.00119 0.00000 -0.04558 -0.04452 -0.56615 D31 0.90474 -0.00063 0.00000 -0.07395 -0.07529 0.82945 D32 -1.97648 0.00080 0.00000 0.00011 -0.00124 -1.97772 D33 -0.55214 -0.00189 0.00000 -0.08916 -0.08959 -0.64172 D34 2.84983 -0.00047 0.00000 -0.01509 -0.01554 2.83429 D35 3.07284 -0.00026 0.00000 -0.04728 -0.04718 3.02566 D36 0.19161 0.00116 0.00000 0.02678 0.02687 0.21848 D37 -0.77564 0.00192 0.00000 0.02895 0.02803 -0.74761 D38 0.34077 0.00428 0.00000 0.17333 0.17182 0.51259 D39 3.09558 0.00059 0.00000 0.00363 0.00355 3.09913 D40 2.10383 0.00034 0.00000 -0.04481 -0.04536 2.05847 D41 -3.06294 0.00269 0.00000 0.09957 0.09843 -2.96451 D42 -0.30813 -0.00099 0.00000 -0.07014 -0.06984 -0.37797 Item Value Threshold Converged? Maximum Force 0.007517 0.000450 NO RMS Force 0.002095 0.000300 NO Maximum Displacement 0.162813 0.001800 NO RMS Displacement 0.055461 0.001200 NO Predicted change in Energy=-8.569262D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.023872 1.845010 0.947708 2 6 0 -4.590544 2.346312 -0.265075 3 6 0 -3.625693 1.655991 -0.996319 4 6 0 -3.255477 1.892768 2.116639 5 6 0 -2.321538 1.375515 1.247504 6 6 0 -1.990124 2.049389 0.078298 7 1 0 -5.703072 2.438177 1.534914 8 1 0 -4.772631 3.381092 -0.490167 9 1 0 -2.090749 0.327032 1.317196 10 1 0 -2.072040 3.120784 0.085803 11 1 0 -1.239344 1.694664 -0.602920 12 1 0 -5.122707 0.786198 1.078062 13 1 0 -3.318586 1.976646 -1.974953 14 1 0 -3.599378 0.590997 -0.873841 15 1 0 -3.314896 2.950766 2.280663 16 1 0 -3.566067 1.294274 2.954839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381998 0.000000 3 C 2.402057 1.393628 0.000000 4 C 2.120354 2.767792 3.143825 0.000000 5 C 2.759151 2.894604 2.610408 1.376659 0.000000 6 C 3.162478 2.639745 1.996158 2.404264 1.389599 7 H 1.076090 2.118046 3.366669 2.574218 3.556210 8 H 2.118998 1.074519 2.132517 3.363377 3.612436 9 H 3.323249 3.581906 3.078074 2.108845 1.075842 10 H 3.329233 2.658155 2.393835 2.651951 2.111341 11 H 4.092640 3.430645 2.418867 3.391171 2.167272 12 H 1.071375 2.126305 2.701972 2.406177 2.867500 13 H 3.386337 2.162918 1.074643 4.092939 3.426323 14 H 2.630546 2.105739 1.072336 3.279611 2.597778 15 H 2.433118 2.910915 3.537181 1.072284 2.129693 16 H 2.541079 3.538953 3.968129 1.075751 2.114343 6 7 8 9 10 6 C 0.000000 7 H 4.007352 0.000000 8 H 3.136707 2.419868 0.000000 9 H 2.124031 4.189655 4.448183 0.000000 10 H 1.074549 3.968661 2.773571 3.053151 0.000000 11 H 1.074038 5.004799 3.916742 2.506423 1.789285 12 H 3.522535 1.809578 3.052109 3.075839 3.967549 13 H 2.446618 4.268250 2.508248 3.881630 2.666392 14 H 2.371323 3.693197 3.050960 2.673254 3.107009 15 H 2.723584 2.553875 3.160327 3.051357 2.528044 16 H 3.365752 2.809180 4.204601 2.407071 3.714785 11 12 13 14 15 11 H 0.000000 12 H 4.327993 0.000000 13 H 2.507036 3.740712 0.000000 14 H 2.619397 2.483659 1.792014 0.000000 15 H 3.768389 3.065907 4.365683 3.949726 0.000000 16 H 4.269848 2.490695 4.982944 3.892878 1.805981 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.098441 1.163971 -0.178093 2 6 0 1.423224 -0.099273 0.278692 3 6 0 0.875651 -1.222338 -0.338632 4 6 0 -0.988994 1.254501 0.182908 5 6 0 -1.414482 0.028990 -0.277819 6 6 0 -0.999953 -1.144592 0.340126 7 1 0 1.462870 2.016514 0.368105 8 1 0 1.845499 -0.199546 1.261656 9 1 0 -1.800902 -0.028997 -1.280193 10 1 0 -0.775662 -1.097183 1.389936 11 1 0 -1.341849 -2.114863 0.031517 12 1 0 0.958996 1.327833 -1.227640 13 1 0 1.161384 -2.219663 -0.058351 14 1 0 0.633219 -1.129706 -1.379089 15 1 0 -0.865495 1.424473 1.234408 16 1 0 -1.241379 2.133586 -0.383442 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6244789 3.9517668 2.4596114 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.4397016591 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.07D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Computational\Tutorial\Chair Boat\boat_ts_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997452 -0.002008 -0.003936 0.071197 Ang= -8.18 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724620. 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) = -231.617241164 A.U. after 12 cycles NFock= 12 Conv=0.96D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005506021 0.003376744 -0.012448261 2 6 -0.007669781 -0.000335884 0.009806753 3 6 0.015673978 -0.002966804 0.003864438 4 6 0.008809213 -0.000747507 0.003883814 5 6 -0.001670192 -0.004592415 0.011863079 6 6 -0.012496694 0.007291374 -0.017675226 7 1 0.001376634 -0.001380616 0.002116830 8 1 0.001012431 0.000803541 -0.000188913 9 1 0.000255326 -0.000162643 -0.000813240 10 1 0.002494918 0.000876106 0.000372845 11 1 0.002506009 -0.004534322 0.003934417 12 1 0.000775592 -0.000919951 0.000728428 13 1 -0.002229549 0.003835428 0.000019265 14 1 -0.001314283 -0.002538564 -0.003621317 15 1 -0.001193354 0.000773604 -0.002081162 16 1 -0.000824228 0.001221910 0.000238248 ------------------------------------------------------------------- Cartesian Forces: Max 0.017675226 RMS 0.005613455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010851625 RMS 0.003276835 Search for a saddle point. Step number 18 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08115 0.00897 0.01505 0.02026 0.02240 Eigenvalues --- 0.02266 0.02366 0.02492 0.02842 0.03093 Eigenvalues --- 0.03252 0.03568 0.03751 0.05009 0.05381 Eigenvalues --- 0.06979 0.07317 0.08894 0.09608 0.11124 Eigenvalues --- 0.11936 0.12698 0.12770 0.15162 0.15269 Eigenvalues --- 0.15474 0.18286 0.21304 0.36029 0.36030 Eigenvalues --- 0.36032 0.36042 0.36056 0.36059 0.36059 Eigenvalues --- 0.36093 0.36369 0.36383 0.41428 0.43919 Eigenvalues --- 0.46324 0.466121000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D1 D22 D2 R7 A10 1 0.23699 0.23013 0.22748 -0.22128 -0.22092 D32 D7 A25 D31 A16 1 0.20793 0.19739 -0.19187 0.18716 0.18472 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03127 0.09883 -0.02171 -0.08115 2 R2 -0.65842 -0.10268 0.00042 0.00897 3 R3 0.00171 0.00007 -0.00367 0.01505 4 R4 0.00141 0.00041 -0.00096 0.02026 5 R5 -0.03354 -0.08733 0.00000 0.02240 6 R6 0.00000 -0.00271 0.00027 0.02266 7 R7 0.65622 -0.22128 0.00019 0.02366 8 R8 -0.00173 -0.00191 -0.00042 0.02492 9 R9 -0.00145 0.00072 -0.00021 0.02842 10 R10 -0.03209 0.08751 0.00016 0.03093 11 R11 -0.00145 -0.00013 0.00042 0.03252 12 R12 -0.00173 -0.00029 0.00203 0.03568 13 R13 0.03436 -0.09152 0.00136 0.03751 14 R14 0.00000 -0.00271 0.00089 0.05009 15 R15 0.00142 0.00195 0.00009 0.05381 16 R16 0.00171 -0.00218 -0.00280 0.06979 17 A1 0.07384 0.12692 0.00041 0.07317 18 A2 0.00239 -0.06643 -0.00216 0.08894 19 A3 -0.01607 -0.01626 0.00094 0.09608 20 A4 -0.01756 -0.09936 0.00295 0.11124 21 A5 0.00978 0.11620 0.00022 0.11936 22 A6 -0.01551 -0.00776 0.00228 0.12698 23 A7 0.00084 -0.04417 -0.00013 0.12770 24 A8 0.00618 0.02441 -0.00018 0.15162 25 A9 -0.00743 0.02132 -0.00036 0.15269 26 A10 -0.07266 -0.22092 -0.00360 0.15474 27 A11 0.00908 0.10951 -0.01461 0.18286 28 A12 0.00875 -0.00297 0.00118 0.21304 29 A13 0.02160 0.01366 0.00013 0.36029 30 A14 -0.00837 0.00480 0.00067 0.36030 31 A15 0.01610 0.00770 0.00019 0.36032 32 A16 -0.07596 0.18472 0.00185 0.36042 33 A17 -0.00929 0.11184 -0.00037 0.36056 34 A18 0.01845 -0.13887 -0.00022 0.36059 35 A19 0.01687 -0.01891 0.00105 0.36059 36 A20 -0.00348 -0.05763 -0.00128 0.36093 37 A21 0.01505 -0.00706 -0.00001 0.36369 38 A22 -0.00087 -0.08521 0.00080 0.36383 39 A23 -0.00685 0.02256 0.00319 0.41428 40 A24 0.00791 0.05320 0.00056 0.43919 41 A25 0.07507 -0.19187 -0.00955 0.46324 42 A26 0.00659 -0.06140 -0.00934 0.46612 43 A27 -0.02201 0.06320 0.000001000.00000 44 A28 -0.00943 -0.02068 0.000001000.00000 45 A29 -0.00659 0.13753 0.000001000.00000 46 A30 -0.01576 -0.01064 0.000001000.00000 47 D1 0.06286 0.23699 0.000001000.00000 48 D2 0.06566 0.22748 0.000001000.00000 49 D3 0.05133 0.16406 0.000001000.00000 50 D4 0.05414 0.15455 0.000001000.00000 51 D5 -0.01198 -0.02031 0.000001000.00000 52 D6 -0.00918 -0.02982 0.000001000.00000 53 D7 -0.00391 0.19739 0.000001000.00000 54 D8 0.03958 0.11023 0.000001000.00000 55 D9 0.08948 0.17129 0.000001000.00000 56 D10 -0.08845 0.12224 0.000001000.00000 57 D11 -0.04496 0.03508 0.000001000.00000 58 D12 0.00495 0.09614 0.000001000.00000 59 D13 -0.04199 0.07845 0.000001000.00000 60 D14 0.00150 -0.00871 0.000001000.00000 61 D15 0.05140 0.05235 0.000001000.00000 62 D16 0.06161 0.08053 0.000001000.00000 63 D17 0.05980 0.14256 0.000001000.00000 64 D18 -0.00817 -0.06901 0.000001000.00000 65 D19 0.06125 0.09058 0.000001000.00000 66 D20 0.05944 0.15261 0.000001000.00000 67 D21 -0.00854 -0.05897 0.000001000.00000 68 D22 0.00579 0.23013 0.000001000.00000 69 D23 0.04201 0.10898 0.000001000.00000 70 D24 0.08858 0.07433 0.000001000.00000 71 D25 -0.08830 0.10402 0.000001000.00000 72 D26 -0.05208 -0.01713 0.000001000.00000 73 D27 -0.00550 -0.05178 0.000001000.00000 74 D28 -0.03856 0.15092 0.000001000.00000 75 D29 -0.00234 0.02977 0.000001000.00000 76 D30 0.04423 -0.00488 0.000001000.00000 77 D31 -0.06425 0.18716 0.000001000.00000 78 D32 -0.06635 0.20793 0.000001000.00000 79 D33 0.01146 -0.10386 0.000001000.00000 80 D34 0.00935 -0.08308 0.000001000.00000 81 D35 -0.05257 0.07398 0.000001000.00000 82 D36 -0.05467 0.09475 0.000001000.00000 83 D37 -0.06014 0.15842 0.000001000.00000 84 D38 0.01034 -0.04825 0.000001000.00000 85 D39 -0.05922 0.16180 0.000001000.00000 86 D40 -0.06080 0.13173 0.000001000.00000 87 D41 0.00969 -0.07493 0.000001000.00000 88 D42 -0.05987 0.13511 0.000001000.00000 RFO step: Lambda0=5.441303343D-03 Lambda=-2.94008053D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05815535 RMS(Int)= 0.00134156 Iteration 2 RMS(Cart)= 0.00135994 RMS(Int)= 0.00061934 Iteration 3 RMS(Cart)= 0.00000111 RMS(Int)= 0.00061934 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00061934 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61160 -0.00806 0.00000 0.01340 0.01351 2.62511 R2 5.97622 -0.00091 0.00000 -0.09399 -0.09430 5.88192 R3 2.03352 -0.00047 0.00000 -0.00094 -0.00094 2.03258 R4 2.02461 0.00093 0.00000 0.00269 0.00269 2.02730 R5 2.63358 0.00822 0.00000 -0.00761 -0.00694 2.62664 R6 2.03055 0.00064 0.00000 0.00038 0.00038 2.03093 R7 5.94097 0.00028 0.00000 -0.10747 -0.10777 5.83319 R8 2.03078 0.00049 0.00000 0.00209 0.00209 2.03287 R9 2.02642 0.00208 0.00000 0.00639 0.00639 2.03281 R10 2.60151 -0.00375 0.00000 0.02043 0.02103 2.62254 R11 2.02632 0.00051 0.00000 0.00175 0.00175 2.02807 R12 2.03288 -0.00026 0.00000 -0.00073 -0.00073 2.03215 R13 2.62596 0.01085 0.00000 -0.00301 -0.00302 2.62294 R14 2.03305 0.00016 0.00000 -0.00073 -0.00073 2.03232 R15 2.03060 0.00069 0.00000 0.00283 0.00283 2.03343 R16 2.02964 0.00075 0.00000 0.00221 0.00221 2.03185 A1 0.96978 -0.00872 0.00000 -0.00270 -0.00292 0.96685 A2 2.06784 0.00487 0.00000 -0.00471 -0.00515 2.06268 A3 2.08769 0.00007 0.00000 -0.01382 -0.01399 2.07370 A4 2.37442 0.00266 0.00000 -0.01770 -0.01835 2.35607 A5 1.75770 0.00058 0.00000 0.05097 0.05177 1.80946 A6 2.00440 -0.00204 0.00000 -0.00956 -0.01033 1.99407 A7 2.09193 0.00186 0.00000 -0.00870 -0.00763 2.08430 A8 2.07147 0.00031 0.00000 0.01105 0.00999 2.08146 A9 2.07650 -0.00234 0.00000 -0.01116 -0.01157 2.06493 A10 1.07546 0.00616 0.00000 -0.05759 -0.05784 1.01761 A11 2.12690 -0.00517 0.00000 -0.00699 -0.00920 2.11770 A12 2.03645 0.00278 0.00000 0.00617 0.00671 2.04317 A13 2.57847 -0.00435 0.00000 -0.02338 -0.02448 2.55399 A14 1.52960 0.00293 0.00000 0.05052 0.04987 1.57947 A15 1.97506 0.00036 0.00000 0.01126 0.01192 1.98698 A16 0.95997 -0.00771 0.00000 0.03088 0.03194 0.99190 A17 1.79184 -0.00155 0.00000 0.03570 0.03677 1.82861 A18 2.34009 0.00429 0.00000 -0.02518 -0.02590 2.31418 A19 2.10005 -0.00065 0.00000 -0.01773 -0.01916 2.08089 A20 2.07003 0.00443 0.00000 0.00009 0.00016 2.07019 A21 1.99737 -0.00132 0.00000 -0.00856 -0.00884 1.98852 A22 2.10691 0.00010 0.00000 -0.03068 -0.03095 2.07596 A23 2.06101 0.00137 0.00000 0.01558 0.01517 2.07617 A24 2.06684 -0.00173 0.00000 0.00209 0.00185 2.06869 A25 1.05705 0.00767 0.00000 -0.02757 -0.02742 1.02964 A26 1.56018 0.00079 0.00000 0.00997 0.00983 1.57001 A27 2.53851 -0.00298 0.00000 0.00865 0.00813 2.54665 A28 2.04818 0.00205 0.00000 -0.00387 -0.00418 2.04400 A29 2.14149 -0.00622 0.00000 -0.00060 -0.00015 2.14134 A30 1.96820 0.00153 0.00000 0.00482 0.00461 1.97281 D1 0.80677 -0.00357 0.00000 0.06543 0.06613 0.87291 D2 -2.01998 -0.00254 0.00000 0.09854 0.09924 -1.92074 D3 3.04765 -0.00378 0.00000 0.04551 0.04560 3.09325 D4 0.22090 -0.00275 0.00000 0.07862 0.07870 0.29960 D5 -0.63306 0.00147 0.00000 -0.01382 -0.01309 -0.64615 D6 2.82338 0.00250 0.00000 0.01929 0.02002 2.84339 D7 -3.00056 -0.00194 0.00000 0.04161 0.04099 -2.95958 D8 1.14899 -0.00104 0.00000 0.04283 0.04263 1.19162 D9 -1.15196 -0.00209 0.00000 0.00186 0.00164 -1.15032 D10 1.58968 0.00041 0.00000 0.04152 0.04123 1.63092 D11 -0.54394 0.00130 0.00000 0.04274 0.04287 -0.50107 D12 -2.84490 0.00025 0.00000 0.00177 0.00189 -2.84301 D13 -0.92895 -0.00085 0.00000 -0.00943 -0.01005 -0.93900 D14 -3.06258 0.00005 0.00000 -0.00821 -0.00841 -3.07098 D15 0.91966 -0.00101 0.00000 -0.04918 -0.04939 0.87026 D16 -0.73105 -0.00386 0.00000 0.00918 0.01072 -0.72033 D17 3.06096 -0.00106 0.00000 0.05447 0.05346 3.11443 D18 0.50992 0.00243 0.00000 0.03123 0.03160 0.54152 D19 2.09480 -0.00441 0.00000 -0.02003 -0.01821 2.07660 D20 -0.39637 -0.00161 0.00000 0.02525 0.02454 -0.37184 D21 -2.94741 0.00188 0.00000 0.00201 0.00267 -2.94474 D22 -3.00955 -0.00182 0.00000 0.08003 0.07884 -2.93070 D23 -0.94450 -0.00064 0.00000 0.03044 0.03008 -0.91442 D24 1.56685 0.00076 0.00000 0.03821 0.03762 1.60448 D25 -1.16728 -0.00181 0.00000 -0.01632 -0.01623 -1.18351 D26 0.89777 -0.00062 0.00000 -0.06591 -0.06500 0.83277 D27 -2.87406 0.00077 0.00000 -0.05814 -0.05745 -2.93151 D28 1.14064 -0.00082 0.00000 0.08378 0.08314 1.22377 D29 -3.07750 0.00037 0.00000 0.03419 0.03437 -3.04313 D30 -0.56615 0.00177 0.00000 0.04196 0.04192 -0.52423 D31 0.82945 -0.00528 0.00000 0.01827 0.01827 0.84772 D32 -1.97772 -0.00409 0.00000 0.06113 0.06105 -1.91668 D33 -0.64172 0.00144 0.00000 -0.06507 -0.06472 -0.70644 D34 2.83429 0.00264 0.00000 -0.02220 -0.02194 2.81235 D35 3.02566 -0.00337 0.00000 -0.00764 -0.00738 3.01828 D36 0.21848 -0.00218 0.00000 0.03522 0.03540 0.25389 D37 -0.74761 -0.00252 0.00000 0.06152 0.06117 -0.68644 D38 0.51259 0.00256 0.00000 0.05802 0.05788 0.57047 D39 3.09913 -0.00220 0.00000 0.06015 0.05979 -3.12426 D40 2.05847 -0.00314 0.00000 0.02102 0.02110 2.07957 D41 -2.96451 0.00194 0.00000 0.01751 0.01781 -2.94670 D42 -0.37797 -0.00282 0.00000 0.01964 0.01973 -0.35825 Item Value Threshold Converged? Maximum Force 0.010852 0.000450 NO RMS Force 0.003277 0.000300 NO Maximum Displacement 0.203202 0.001800 NO RMS Displacement 0.058062 0.001200 NO Predicted change in Energy= 1.347996D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.956008 1.839281 0.995237 2 6 0 -4.548185 2.333195 -0.237426 3 6 0 -3.642488 1.604325 -0.999293 4 6 0 -3.326058 1.895183 2.057432 5 6 0 -2.328417 1.390125 1.235489 6 6 0 -1.990221 2.086907 0.083679 7 1 0 -5.622036 2.440596 1.588303 8 1 0 -4.665101 3.380494 -0.448430 9 1 0 -2.087284 0.343580 1.292127 10 1 0 -2.070084 3.159433 0.118085 11 1 0 -1.238138 1.742873 -0.603406 12 1 0 -5.099615 0.782004 1.106783 13 1 0 -3.324826 1.945567 -1.968770 14 1 0 -3.672821 0.533296 -0.903664 15 1 0 -3.371242 2.952151 2.237864 16 1 0 -3.664196 1.296606 2.884341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389147 0.000000 3 C 2.399727 1.389957 0.000000 4 C 1.946309 2.636631 3.086793 0.000000 5 C 2.676508 2.825992 2.601329 1.387790 0.000000 6 C 3.112580 2.589778 2.033642 2.391008 1.388001 7 H 1.075593 2.120843 3.363571 2.406049 3.475038 8 H 2.131699 1.074722 2.122254 3.206015 3.501035 9 H 3.248822 3.514845 3.042819 2.127845 1.075458 10 H 3.292530 2.636294 2.477771 2.633793 2.108501 11 H 4.048149 3.382134 2.440660 3.385656 2.166720 12 H 1.072800 2.125363 2.689793 2.299653 2.840055 13 H 3.384877 2.155091 1.075751 4.026517 3.401267 14 H 2.637801 2.109449 1.075718 3.277662 2.667874 15 H 2.300888 2.809869 3.517015 1.073210 2.128888 16 H 2.352018 3.406080 3.895866 1.075365 2.124091 6 7 8 9 10 6 C 0.000000 7 H 3.947033 0.000000 8 H 3.018525 2.438733 0.000000 9 H 2.123430 4.120639 4.347129 0.000000 10 H 1.076045 3.910835 2.665318 3.050852 0.000000 11 H 1.075209 4.950653 3.801302 2.504419 1.794248 12 H 3.523897 1.804359 3.059353 3.049706 3.975896 13 H 2.452283 4.263214 2.483302 3.838140 2.720811 14 H 2.493932 3.694203 3.049328 2.715036 3.241810 15 H 2.701182 2.397851 3.012263 3.057386 2.495885 16 H 3.357153 2.611812 4.056077 2.435171 3.696416 11 12 13 14 15 11 H 0.000000 12 H 4.331168 0.000000 13 H 2.501912 3.736680 0.000000 14 H 2.735125 2.477801 1.802792 0.000000 15 H 3.753040 2.996024 4.325637 3.976307 0.000000 16 H 4.271919 2.341998 4.908055 3.864156 1.801273 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.259249 0.908160 -0.153673 2 6 0 1.310697 -0.403817 0.299979 3 6 0 0.594126 -1.387197 -0.371937 4 6 0 -0.595252 1.412215 0.154342 5 6 0 -1.352058 0.336886 -0.289361 6 6 0 -1.233674 -0.882517 0.363011 7 1 0 1.784524 1.660627 0.407380 8 1 0 1.617876 -0.598241 1.311348 9 1 0 -1.729618 0.346144 -1.296323 10 1 0 -1.032747 -0.855845 1.419794 11 1 0 -1.779082 -1.758337 0.060449 12 1 0 1.227018 1.088889 -1.210648 13 1 0 0.631518 -2.416746 -0.062307 14 1 0 0.458004 -1.256231 -1.430940 15 1 0 -0.473352 1.567415 1.209251 16 1 0 -0.602670 2.319949 -0.422176 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6177207 4.1614689 2.5593129 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 233.6543757533 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Computational\Tutorial\Chair Boat\boat_ts_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.993525 0.000980 0.005665 0.113465 Ang= 13.05 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724691. 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) = -231.613356118 A.U. after 13 cycles NFock= 13 Conv=0.88D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002368400 -0.001733032 0.003287796 2 6 -0.002342137 -0.004168100 -0.016898156 3 6 -0.011452886 0.011359406 0.000146819 4 6 -0.009645038 0.003433734 0.007494163 5 6 0.011888613 -0.001368824 -0.006437354 6 6 0.004657379 -0.006621373 0.006763901 7 1 -0.000972064 -0.001329658 0.000852751 8 1 -0.001130254 0.000270213 0.000264071 9 1 -0.000028663 0.000155071 0.000212802 10 1 -0.003236838 -0.001140329 -0.004518659 11 1 0.001294272 -0.004041666 0.003584956 12 1 -0.004296871 -0.001192663 -0.002735643 13 1 -0.001478182 0.002579440 0.000898775 14 1 0.006275243 0.001016476 0.000915382 15 1 0.003829149 0.001059029 0.002225874 16 1 0.004269876 0.001722277 0.003942522 ------------------------------------------------------------------- Cartesian Forces: Max 0.016898156 RMS 0.005100459 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017751330 RMS 0.004113577 Search for a saddle point. Step number 19 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08115 0.00042 0.00930 0.02037 0.02239 Eigenvalues --- 0.02278 0.02307 0.02637 0.03016 0.03179 Eigenvalues --- 0.03348 0.03501 0.03715 0.05072 0.06658 Eigenvalues --- 0.07234 0.07738 0.09488 0.09633 0.11740 Eigenvalues --- 0.11879 0.12669 0.12796 0.14915 0.15110 Eigenvalues --- 0.15527 0.18701 0.22568 0.36029 0.36030 Eigenvalues --- 0.36038 0.36050 0.36056 0.36059 0.36072 Eigenvalues --- 0.36092 0.36369 0.36382 0.41682 0.43769 Eigenvalues --- 0.46326 0.503631000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D2 A16 D4 D22 D1 1 0.24218 0.23373 0.22278 0.21535 0.20577 D32 D3 D39 D37 D17 1 0.18766 0.18636 0.18489 0.18125 0.17726 QST in optimization variable space. Eigenvectors 1 and 12 swapped, overlap= 0.6837 Tangent TS vect // Eig F Eigenval 1 R1 0.02906 -0.00868 0.00204 0.03501 2 R2 -0.65863 -0.32171 -0.00640 0.00042 3 R3 0.00171 0.00063 -0.00091 0.00930 4 R4 0.00142 -0.00326 -0.00020 0.02037 5 R5 -0.03614 -0.01605 -0.00021 0.02239 6 R6 0.00000 0.00049 -0.00034 0.02278 7 R7 0.65624 0.58104 0.00014 0.02307 8 R8 -0.00173 -0.00108 0.00038 0.02637 9 R9 -0.00144 -0.00630 0.00179 0.03016 10 R10 -0.02763 -0.00085 0.00109 0.03179 11 R11 -0.00144 -0.00350 -0.00191 0.03348 12 R12 -0.00173 -0.00118 -0.00231 -0.08115 13 R13 0.03469 -0.01900 0.00021 0.03715 14 R14 0.00000 -0.00008 0.00122 0.05072 15 R15 0.00142 -0.00389 0.00702 0.06658 16 R16 0.00171 -0.00258 0.00367 0.07234 17 A1 0.07215 -0.00347 0.00686 0.07738 18 A2 0.00265 -0.09723 0.00688 0.09488 19 A3 -0.01803 0.05282 -0.00046 0.09633 20 A4 -0.01825 0.04277 -0.00744 0.11740 21 A5 0.01381 -0.05147 -0.00675 0.11879 22 A6 -0.01623 0.04365 -0.00040 0.12669 23 A7 0.00452 0.04589 0.00215 0.12796 24 A8 0.00477 -0.01710 0.00097 0.14915 25 A9 -0.00987 -0.00420 -0.00104 0.15110 26 A10 -0.07145 -0.05802 0.00110 0.15527 27 A11 0.00727 -0.03317 -0.00316 0.18701 28 A12 0.00964 -0.00686 -0.01467 0.22568 29 A13 0.02075 -0.01905 0.00012 0.36029 30 A14 -0.01030 0.00717 -0.00022 0.36030 31 A15 0.01521 0.05845 0.00088 0.36038 32 A16 -0.07301 -0.05433 -0.00092 0.36050 33 A17 -0.01376 -0.05410 0.00024 0.36056 34 A18 0.02003 0.02620 -0.00008 0.36059 35 A19 0.01965 0.06096 0.00156 0.36072 36 A20 -0.00607 -0.05034 -0.00083 0.36092 37 A21 0.01694 0.03806 -0.00022 0.36369 38 A22 -0.00415 0.06307 0.00035 0.36382 39 A23 -0.00625 -0.03653 -0.00816 0.41682 40 A24 0.01069 -0.04960 -0.00169 0.43769 41 A25 0.07070 0.09339 -0.00108 0.46326 42 A26 0.00928 0.01976 -0.02934 0.50363 43 A27 -0.02182 -0.06309 0.000001000.00000 44 A28 -0.01049 -0.05413 0.000001000.00000 45 A29 -0.00427 -0.00715 0.000001000.00000 46 A30 -0.01604 0.01476 0.000001000.00000 47 D1 0.06334 0.09087 0.000001000.00000 48 D2 0.06716 0.01311 0.000001000.00000 49 D3 0.05052 0.18737 0.000001000.00000 50 D4 0.05435 0.10961 0.000001000.00000 51 D5 -0.01058 0.20035 0.000001000.00000 52 D6 -0.00675 0.12258 0.000001000.00000 53 D7 -0.00843 -0.09421 0.000001000.00000 54 D8 0.03781 0.02159 0.000001000.00000 55 D9 0.08672 0.03763 0.000001000.00000 56 D10 -0.08949 0.08182 0.000001000.00000 57 D11 -0.04325 0.19762 0.000001000.00000 58 D12 0.00566 0.21366 0.000001000.00000 59 D13 -0.04386 0.00366 0.000001000.00000 60 D14 0.00238 0.11946 0.000001000.00000 61 D15 0.05129 0.13550 0.000001000.00000 62 D16 0.06710 -0.03567 0.000001000.00000 63 D17 0.05899 -0.00852 0.000001000.00000 64 D18 -0.00739 -0.06274 0.000001000.00000 65 D19 0.06619 0.03867 0.000001000.00000 66 D20 0.05808 0.06582 0.000001000.00000 67 D21 -0.00831 0.01161 0.000001000.00000 68 D22 0.01039 0.07996 0.000001000.00000 69 D23 0.04355 0.18625 0.000001000.00000 70 D24 0.08883 0.21028 0.000001000.00000 71 D25 -0.08479 -0.05630 0.000001000.00000 72 D26 -0.05163 0.04999 0.000001000.00000 73 D27 -0.00636 0.07402 0.000001000.00000 74 D28 -0.03575 0.07183 0.000001000.00000 75 D29 -0.00259 0.17812 0.000001000.00000 76 D30 0.04269 0.20216 0.000001000.00000 77 D31 -0.06350 -0.09320 0.000001000.00000 78 D32 -0.06665 -0.01560 0.000001000.00000 79 D33 0.00939 0.04983 0.000001000.00000 80 D34 0.00624 0.12743 0.000001000.00000 81 D35 -0.05227 -0.05194 0.000001000.00000 82 D36 -0.05541 0.02566 0.000001000.00000 83 D37 -0.06401 -0.02010 0.000001000.00000 84 D38 0.00900 0.11883 0.000001000.00000 85 D39 -0.05860 0.02793 0.000001000.00000 86 D40 -0.06454 -0.09467 0.000001000.00000 87 D41 0.00848 0.04425 0.000001000.00000 88 D42 -0.05913 -0.04664 0.000001000.00000 RFO step: Lambda0=3.512955299D-02 Lambda=-9.71166080D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.025 Iteration 1 RMS(Cart)= 0.04384978 RMS(Int)= 0.00439585 Iteration 2 RMS(Cart)= 0.00657977 RMS(Int)= 0.00037259 Iteration 3 RMS(Cart)= 0.00000727 RMS(Int)= 0.00037253 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00037253 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62511 0.00042 0.00000 0.00167 0.00176 2.62687 R2 5.88192 0.01025 0.00000 0.13783 0.13752 6.01944 R3 2.03258 0.00033 0.00000 -0.00024 -0.00024 2.03234 R4 2.02730 0.00147 0.00000 0.00139 0.00139 2.02869 R5 2.62664 -0.01775 0.00000 0.00892 0.00891 2.63554 R6 2.03093 0.00033 0.00000 -0.00018 -0.00018 2.03075 R7 5.83319 0.01437 0.00000 -0.24203 -0.24183 5.59137 R8 2.03287 -0.00043 0.00000 0.00059 0.00059 2.03346 R9 2.03281 -0.00111 0.00000 0.00269 0.00269 2.03550 R10 2.62254 0.00590 0.00000 -0.00146 -0.00142 2.62112 R11 2.02807 0.00126 0.00000 0.00153 0.00153 2.02960 R12 2.03215 0.00073 0.00000 0.00051 0.00051 2.03266 R13 2.62294 -0.01223 0.00000 0.01031 0.01047 2.63341 R14 2.03232 -0.00015 0.00000 0.00008 0.00008 2.03240 R15 2.03343 -0.00104 0.00000 0.00162 0.00162 2.03506 R16 2.03185 -0.00009 0.00000 0.00120 0.00120 2.03305 A1 0.96685 0.00758 0.00000 -0.00117 -0.00056 0.96629 A2 2.06268 -0.00487 0.00000 0.04202 0.04235 2.10503 A3 2.07370 0.00104 0.00000 -0.02286 -0.02289 2.05081 A4 2.35607 0.00202 0.00000 -0.01506 -0.01538 2.34069 A5 1.80946 -0.00261 0.00000 0.02000 0.02006 1.82952 A6 1.99407 0.00036 0.00000 -0.01847 -0.01854 1.97553 A7 2.08430 -0.00035 0.00000 -0.01859 -0.01883 2.06546 A8 2.08146 -0.00033 0.00000 0.00656 0.00643 2.08790 A9 2.06493 0.00003 0.00000 0.00072 0.00051 2.06545 A10 1.01761 0.00770 0.00000 0.02922 0.02955 1.04717 A11 2.11770 -0.00503 0.00000 0.01052 0.01001 2.12771 A12 2.04317 0.00214 0.00000 0.00302 0.00276 2.04593 A13 2.55399 -0.00129 0.00000 0.00758 0.00649 2.56048 A14 1.57947 -0.00312 0.00000 -0.00161 -0.00147 1.57800 A15 1.98698 0.00206 0.00000 -0.02476 -0.02453 1.96245 A16 0.99190 0.00545 0.00000 0.01957 0.01940 1.01131 A17 1.82861 -0.00240 0.00000 0.02108 0.02195 1.85056 A18 2.31418 0.00399 0.00000 -0.00709 -0.00766 2.30652 A19 2.08089 0.00090 0.00000 -0.02617 -0.02659 2.05430 A20 2.07019 -0.00415 0.00000 0.02200 0.02225 2.09245 A21 1.98852 -0.00050 0.00000 -0.01625 -0.01648 1.97205 A22 2.07596 0.00171 0.00000 -0.02477 -0.02450 2.05145 A23 2.07617 -0.00041 0.00000 0.01485 0.01440 2.09057 A24 2.06869 -0.00128 0.00000 0.01927 0.01914 2.08783 A25 1.02964 0.00648 0.00000 -0.03513 -0.03445 0.99519 A26 1.57001 -0.00222 0.00000 -0.00608 -0.00569 1.56432 A27 2.54665 -0.00166 0.00000 0.02509 0.02488 2.57153 A28 2.04400 0.00154 0.00000 0.02377 0.02284 2.06685 A29 2.14134 -0.00442 0.00000 -0.00109 -0.00031 2.14103 A30 1.97281 0.00200 0.00000 -0.00590 -0.00631 1.96650 D1 0.87291 -0.00538 0.00000 -0.04446 -0.04436 0.82854 D2 -1.92074 -0.00331 0.00000 -0.00845 -0.00857 -1.92931 D3 3.09325 0.00045 0.00000 -0.08237 -0.08219 3.01106 D4 0.29960 0.00252 0.00000 -0.04636 -0.04640 0.25320 D5 -0.64615 -0.00555 0.00000 -0.08720 -0.08705 -0.73319 D6 2.84339 -0.00348 0.00000 -0.05120 -0.05126 2.79214 D7 -2.95958 -0.00364 0.00000 0.03485 0.03518 -2.92440 D8 1.19162 -0.00465 0.00000 -0.01193 -0.01209 1.17953 D9 -1.15032 -0.00227 0.00000 -0.02190 -0.02214 -1.17245 D10 1.63092 -0.00204 0.00000 -0.03681 -0.03639 1.59453 D11 -0.50107 -0.00305 0.00000 -0.08358 -0.08365 -0.58472 D12 -2.84301 -0.00067 0.00000 -0.09356 -0.09370 -2.93671 D13 -0.93900 -0.00115 0.00000 -0.00586 -0.00553 -0.94453 D14 -3.07098 -0.00216 0.00000 -0.05263 -0.05280 -3.12378 D15 0.87026 0.00022 0.00000 -0.06261 -0.06284 0.80742 D16 -0.72033 0.00170 0.00000 0.01400 0.01354 -0.70679 D17 3.11443 0.00046 0.00000 0.00129 0.00055 3.11498 D18 0.54152 0.00129 0.00000 0.03076 0.03069 0.57221 D19 2.07660 -0.00042 0.00000 -0.02045 -0.02055 2.05605 D20 -0.37184 -0.00166 0.00000 -0.03316 -0.03353 -0.40537 D21 -2.94474 -0.00083 0.00000 -0.00370 -0.00340 -2.94814 D22 -2.93070 -0.00392 0.00000 -0.03800 -0.03857 -2.96927 D23 -0.91442 -0.00151 0.00000 -0.08227 -0.08256 -0.99698 D24 1.60448 -0.00037 0.00000 -0.08936 -0.08952 1.51496 D25 -1.18351 -0.00182 0.00000 0.01996 0.01988 -1.16363 D26 0.83277 0.00059 0.00000 -0.02431 -0.02411 0.80866 D27 -2.93151 0.00173 0.00000 -0.03140 -0.03107 -2.96258 D28 1.22377 -0.00592 0.00000 -0.03192 -0.03230 1.19147 D29 -3.04313 -0.00352 0.00000 -0.07619 -0.07629 -3.11942 D30 -0.52423 -0.00238 0.00000 -0.08328 -0.08325 -0.60748 D31 0.84772 -0.00405 0.00000 0.03375 0.03348 0.88120 D32 -1.91668 -0.00384 0.00000 0.00246 0.00239 -1.91428 D33 -0.70644 -0.00338 0.00000 -0.02267 -0.02233 -0.72877 D34 2.81235 -0.00317 0.00000 -0.05396 -0.05342 2.75893 D35 3.01828 0.00370 0.00000 0.02012 0.02016 3.03844 D36 0.25389 0.00390 0.00000 -0.01117 -0.01093 0.24296 D37 -0.68644 -0.00080 0.00000 0.00689 0.00815 -0.67830 D38 0.57047 -0.00034 0.00000 -0.04621 -0.04621 0.52427 D39 -3.12426 -0.00140 0.00000 -0.01346 -0.01325 -3.13752 D40 2.07957 -0.00082 0.00000 0.03714 0.03818 2.11775 D41 -2.94670 -0.00036 0.00000 -0.01596 -0.01618 -2.96288 D42 -0.35825 -0.00143 0.00000 0.01679 0.01678 -0.34147 Item Value Threshold Converged? Maximum Force 0.017751 0.000450 NO RMS Force 0.004114 0.000300 NO Maximum Displacement 0.137616 0.001800 NO RMS Displacement 0.048094 0.001200 NO Predicted change in Energy= 3.713723D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.980595 1.834343 1.017874 2 6 0 -4.578225 2.331385 -0.216374 3 6 0 -3.629085 1.612156 -0.942284 4 6 0 -3.343960 1.899059 1.988761 5 6 0 -2.333187 1.371447 1.198928 6 6 0 -1.950067 2.097386 0.072791 7 1 0 -5.617287 2.415366 1.661039 8 1 0 -4.703081 3.376176 -0.434661 9 1 0 -2.098226 0.323786 1.261370 10 1 0 -2.042479 3.170010 0.098525 11 1 0 -1.178464 1.763627 -0.598530 12 1 0 -5.153761 0.777617 1.094211 13 1 0 -3.294676 1.931284 -1.914003 14 1 0 -3.642487 0.539607 -0.843828 15 1 0 -3.326032 2.955212 2.183013 16 1 0 -3.735107 1.327157 2.811518 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390079 0.000000 3 C 2.391269 1.394670 0.000000 4 C 1.904044 2.563774 2.958824 0.000000 5 C 2.693663 2.822190 2.514376 1.387038 0.000000 6 C 3.185353 2.654352 2.021121 2.377649 1.393540 7 H 1.075466 2.147413 3.372742 2.354144 3.476871 8 H 2.136380 1.074629 2.126715 3.146754 3.507699 9 H 3.263299 3.516329 2.976494 2.135986 1.075499 10 H 3.355850 2.689323 2.455100 2.623388 2.128433 11 H 4.132064 3.467962 2.479244 3.376654 2.172106 12 H 1.073538 2.112598 2.677388 2.309379 2.884309 13 H 3.383433 2.165530 1.076061 3.903208 3.305786 14 H 2.633022 2.116547 1.077142 3.156072 2.564971 15 H 2.313326 2.777446 3.415132 1.074018 2.112458 16 H 2.241793 3.299613 3.766098 1.075637 2.137238 6 7 8 9 10 6 C 0.000000 7 H 4.009008 0.000000 8 H 3.077645 2.480098 0.000000 9 H 2.140170 4.113178 4.356475 0.000000 10 H 1.076905 3.973687 2.721322 3.075111 0.000000 11 H 1.075843 5.023302 3.879445 2.525536 1.791737 12 H 3.612305 1.793983 3.048454 3.093573 4.049076 13 H 2.404769 4.290662 2.501953 3.754802 2.674455 14 H 2.476116 3.700360 3.055880 2.619767 3.219795 15 H 2.661237 2.411170 2.987590 3.046528 2.457384 16 H 3.358607 2.459757 3.958930 2.467608 3.690721 11 12 13 14 15 11 H 0.000000 12 H 4.431768 0.000000 13 H 2.497385 3.719744 0.000000 14 H 2.762210 2.469127 1.789696 0.000000 15 H 3.710647 3.044340 4.223145 3.885493 0.000000 16 H 4.284315 2.294279 4.784296 3.740369 1.792463 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.562251 0.249144 -0.144931 2 6 0 1.006242 -0.946737 0.294435 3 6 0 -0.113216 -1.441538 -0.374212 4 6 0 0.124433 1.457329 0.168679 5 6 0 -1.048597 0.891448 -0.308449 6 6 0 -1.546531 -0.222810 0.364192 7 1 0 2.348441 0.725303 0.413465 8 1 0 1.188377 -1.279549 1.299865 9 1 0 -1.365181 1.088867 -1.317161 10 1 0 -1.352794 -0.313268 1.419658 11 1 0 -2.447103 -0.728496 0.063046 12 1 0 1.647761 0.396210 -1.204904 13 1 0 -0.574903 -2.373447 -0.097991 14 1 0 -0.182274 -1.245851 -1.431176 15 1 0 0.236585 1.551576 1.232659 16 1 0 0.593589 2.257640 -0.375739 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7526590 4.1275227 2.5921714 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 234.4787363532 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.02D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Computational\Tutorial\Chair Boat\boat_ts_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.971932 -0.005155 0.002282 0.235193 Ang= -27.21 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724706. 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) = -231.608802377 A.U. after 14 cycles NFock= 14 Conv=0.31D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007556747 -0.004012138 0.002874447 2 6 0.004746766 -0.001236224 -0.024500891 3 6 -0.018269335 0.009745987 -0.011615644 4 6 -0.015025113 0.000864081 0.021167531 5 6 0.017929427 0.005723838 -0.006533706 6 6 -0.000631341 -0.012000680 0.013134501 7 1 -0.002787136 0.001330222 -0.003432385 8 1 -0.000388604 0.000536807 0.000605421 9 1 -0.000263085 0.000973713 -0.001582538 10 1 -0.002881871 -0.002417818 -0.001252913 11 1 -0.001164829 -0.005084318 0.001989756 12 1 -0.001245886 -0.001745180 -0.000003092 13 1 -0.004027158 0.003920174 -0.000118649 14 1 0.005073802 0.002093472 0.001731206 15 1 0.000239973 0.001175497 0.000479745 16 1 0.011137643 0.000132568 0.007057209 ------------------------------------------------------------------- Cartesian Forces: Max 0.024500891 RMS 0.007873079 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032244379 RMS 0.006477261 Search for a saddle point. Step number 20 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 18 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08959 -0.00550 0.00913 0.01820 0.02199 Eigenvalues --- 0.02249 0.02285 0.02620 0.02858 0.03066 Eigenvalues --- 0.03280 0.03580 0.04303 0.05279 0.06685 Eigenvalues --- 0.07468 0.07729 0.09310 0.09971 0.11671 Eigenvalues --- 0.11947 0.12594 0.13149 0.14862 0.15068 Eigenvalues --- 0.15694 0.18815 0.23116 0.36030 0.36030 Eigenvalues --- 0.36038 0.36051 0.36056 0.36060 0.36080 Eigenvalues --- 0.36094 0.36373 0.36383 0.42002 0.43690 Eigenvalues --- 0.46351 0.519401000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: A16 D2 D4 D37 D22 1 0.24452 0.24307 0.22218 0.20978 0.20396 D39 A1 D32 D7 D33 1 0.19730 0.18883 0.18370 0.18278 -0.17967 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02729 0.10052 0.00090 -0.08959 2 R2 -0.67030 -0.01662 -0.00792 -0.00550 3 R3 0.00164 0.00149 -0.00075 0.00913 4 R4 0.00130 0.00780 0.00345 0.01820 5 R5 -0.03351 -0.13942 0.00143 0.02199 6 R6 -0.00005 -0.00127 -0.00223 0.02249 7 R7 0.64197 -0.14174 0.00042 0.02285 8 R8 -0.00180 -0.00093 0.00250 0.02620 9 R9 -0.00149 -0.00328 -0.00477 0.02858 10 R10 -0.02755 0.10261 -0.00057 0.03066 11 R11 -0.00156 0.00573 -0.00149 0.03280 12 R12 -0.00181 0.00354 0.00336 0.03580 13 R13 0.03570 -0.12344 -0.00559 0.04303 14 R14 -0.00003 -0.00489 0.00453 0.05279 15 R15 0.00137 -0.00334 0.00594 0.06685 16 R16 0.00165 -0.00184 0.00551 0.07468 17 A1 0.06840 0.18883 0.00859 0.07729 18 A2 0.00898 -0.09765 0.00080 0.09310 19 A3 -0.02201 -0.03209 0.01369 0.09971 20 A4 -0.02013 -0.08697 -0.00458 0.11671 21 A5 0.01720 0.13276 -0.01273 0.11947 22 A6 -0.01788 -0.02136 0.00106 0.12594 23 A7 0.00351 -0.03887 -0.01024 0.13149 24 A8 0.00537 0.01392 -0.00006 0.14862 25 A9 -0.01128 0.00254 0.00339 0.15068 26 A10 -0.07160 -0.15611 0.00202 0.15694 27 A11 0.00810 0.04132 -0.00426 0.18815 28 A12 0.00924 0.03366 -0.02191 0.23116 29 A13 0.02616 -0.00191 0.00006 0.36030 30 A14 -0.01355 0.00246 -0.00041 0.36030 31 A15 0.01575 0.02147 0.00106 0.36038 32 A16 -0.07688 0.24452 -0.00101 0.36051 33 A17 -0.01534 0.12516 0.00018 0.36056 34 A18 0.02311 -0.09099 -0.00035 0.36060 35 A19 0.02054 -0.05407 0.00254 0.36080 36 A20 -0.00440 -0.07957 0.00030 0.36094 37 A21 0.01681 -0.03658 -0.00113 0.36373 38 A22 -0.00299 -0.06189 0.00006 0.36383 39 A23 -0.00624 0.01543 -0.01418 0.42002 40 A24 0.00820 0.02944 0.00272 0.43690 41 A25 0.06770 -0.13320 0.00035 0.46351 42 A26 0.00660 -0.07561 -0.04653 0.51940 43 A27 -0.01831 0.05050 0.000001000.00000 44 A28 -0.00934 0.00091 0.000001000.00000 45 A29 -0.00416 0.08191 0.000001000.00000 46 A30 -0.01507 0.01033 0.000001000.00000 47 D1 0.05681 0.17957 0.000001000.00000 48 D2 0.06615 0.24307 0.000001000.00000 49 D3 0.04431 0.15869 0.000001000.00000 50 D4 0.05365 0.22218 0.000001000.00000 51 D5 -0.01732 -0.11811 0.000001000.00000 52 D6 -0.00798 -0.05462 0.000001000.00000 53 D7 -0.00724 0.18278 0.000001000.00000 54 D8 0.04108 0.06022 0.000001000.00000 55 D9 0.09106 0.12331 0.000001000.00000 56 D10 -0.08923 0.12206 0.000001000.00000 57 D11 -0.04091 -0.00050 0.000001000.00000 58 D12 0.00907 0.06259 0.000001000.00000 59 D13 -0.04572 0.05697 0.000001000.00000 60 D14 0.00260 -0.06559 0.000001000.00000 61 D15 0.05258 -0.00250 0.000001000.00000 62 D16 0.07547 0.12643 0.000001000.00000 63 D17 0.06539 0.17795 0.000001000.00000 64 D18 -0.00078 -0.00666 0.000001000.00000 65 D19 0.06991 0.06645 0.000001000.00000 66 D20 0.05983 0.11797 0.000001000.00000 67 D21 -0.00635 -0.06664 0.000001000.00000 68 D22 0.01273 0.20396 0.000001000.00000 69 D23 0.04199 0.08154 0.000001000.00000 70 D24 0.08923 0.08562 0.000001000.00000 71 D25 -0.08061 0.05743 0.000001000.00000 72 D26 -0.05135 -0.06500 0.000001000.00000 73 D27 -0.00410 -0.06091 0.000001000.00000 74 D28 -0.03237 0.11089 0.000001000.00000 75 D29 -0.00312 -0.01153 0.000001000.00000 76 D30 0.04413 -0.00745 0.000001000.00000 77 D31 -0.06971 0.13603 0.000001000.00000 78 D32 -0.06817 0.18370 0.000001000.00000 79 D33 0.00091 -0.17967 0.000001000.00000 80 D34 0.00245 -0.13200 0.000001000.00000 81 D35 -0.06115 0.12225 0.000001000.00000 82 D36 -0.05960 0.16992 0.000001000.00000 83 D37 -0.05990 0.20978 0.000001000.00000 84 D38 0.01435 -0.01150 0.000001000.00000 85 D39 -0.05349 0.19730 0.000001000.00000 86 D40 -0.06441 0.15935 0.000001000.00000 87 D41 0.00984 -0.06193 0.000001000.00000 88 D42 -0.05799 0.14687 0.000001000.00000 RFO step: Lambda0=9.031090120D-06 Lambda=-1.86989928D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.655 Iteration 1 RMS(Cart)= 0.08993312 RMS(Int)= 0.00700223 Iteration 2 RMS(Cart)= 0.00720545 RMS(Int)= 0.00225435 Iteration 3 RMS(Cart)= 0.00004992 RMS(Int)= 0.00225388 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00225388 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62687 0.00111 0.00000 -0.01339 -0.01408 2.61278 R2 6.01944 0.00581 0.00000 -0.02725 -0.02672 5.99272 R3 2.03234 0.00032 0.00000 0.00159 0.00159 2.03392 R4 2.02869 0.00192 0.00000 0.00546 0.00546 2.03415 R5 2.63554 -0.02714 0.00000 -0.00943 -0.01143 2.62411 R6 2.03075 0.00044 0.00000 0.00062 0.00062 2.03138 R7 5.59137 0.03224 0.00000 0.10618 0.10784 5.69921 R8 2.03346 0.00002 0.00000 0.00466 0.00466 2.03812 R9 2.03550 -0.00199 0.00000 -0.00146 -0.00146 2.03404 R10 2.62112 0.00504 0.00000 -0.00412 -0.00591 2.61521 R11 2.02960 0.00125 0.00000 0.00476 0.00476 2.03436 R12 2.03266 0.00128 0.00000 0.00286 0.00286 2.03552 R13 2.63341 -0.02085 0.00000 0.00322 0.00289 2.63629 R14 2.03240 -0.00110 0.00000 -0.00210 -0.00210 2.03030 R15 2.03506 -0.00219 0.00000 -0.00347 -0.00347 2.03158 R16 2.03305 -0.00050 0.00000 0.00246 0.00246 2.03551 A1 0.96629 0.01226 0.00000 0.02406 0.02523 0.99153 A2 2.10503 -0.00906 0.00000 -0.03008 -0.03214 2.07289 A3 2.05081 0.00222 0.00000 -0.02849 -0.02963 2.02118 A4 2.34069 0.00085 0.00000 0.04726 0.04692 2.38761 A5 1.82952 -0.00422 0.00000 0.01048 0.01002 1.83954 A6 1.97553 0.00232 0.00000 -0.00883 -0.01288 1.96265 A7 2.06546 0.00110 0.00000 0.00825 0.00337 2.06884 A8 2.08790 -0.00145 0.00000 -0.02099 -0.02395 2.06395 A9 2.06545 -0.00035 0.00000 -0.03876 -0.04122 2.02422 A10 1.04717 0.00996 0.00000 0.06236 0.06403 1.11119 A11 2.12771 -0.00862 0.00000 -0.12359 -0.12552 2.00219 A12 2.04593 0.00382 0.00000 0.02718 0.02112 2.06705 A13 2.56048 0.00041 0.00000 -0.00267 -0.00410 2.55637 A14 1.57800 -0.00508 0.00000 0.05846 0.05719 1.63519 A15 1.96245 0.00314 0.00000 0.01826 0.01373 1.97617 A16 1.01131 0.00879 0.00000 0.02345 0.02004 1.03135 A17 1.85056 -0.00559 0.00000 -0.00711 -0.00616 1.84440 A18 2.30652 0.00674 0.00000 0.10238 0.10117 2.40769 A19 2.05430 0.00065 0.00000 -0.04086 -0.04157 2.01273 A20 2.09245 -0.00652 0.00000 -0.02489 -0.02580 2.06664 A21 1.97205 0.00005 0.00000 -0.02692 -0.03483 1.93722 A22 2.05145 0.00534 0.00000 0.04004 0.03669 2.08814 A23 2.09057 -0.00135 0.00000 -0.01171 -0.01328 2.07729 A24 2.08783 -0.00414 0.00000 -0.05438 -0.05275 2.03508 A25 0.99519 0.00988 0.00000 0.08071 0.07986 1.07505 A26 1.56432 -0.00376 0.00000 0.04520 0.04331 1.60762 A27 2.57153 -0.00332 0.00000 -0.03463 -0.03124 2.54029 A28 2.06685 0.00102 0.00000 0.03058 0.02479 2.09163 A29 2.14103 -0.00688 0.00000 -0.11371 -0.11460 2.02643 A30 1.96650 0.00451 0.00000 0.02983 0.02826 1.99475 D1 0.82854 -0.00530 0.00000 -0.09323 -0.09285 0.73569 D2 -1.92931 -0.00323 0.00000 0.06211 0.06224 -1.86707 D3 3.01106 0.00256 0.00000 -0.01607 -0.01709 2.99397 D4 0.25320 0.00463 0.00000 0.13927 0.13800 0.39121 D5 -0.73319 -0.00463 0.00000 -0.13961 -0.13806 -0.87125 D6 2.79214 -0.00255 0.00000 0.01573 0.01703 2.80917 D7 -2.92440 -0.00542 0.00000 -0.07396 -0.07316 -2.99756 D8 1.17953 -0.00517 0.00000 -0.03996 -0.04249 1.13705 D9 -1.17245 -0.00269 0.00000 -0.15755 -0.15815 -1.33060 D10 1.59453 -0.00199 0.00000 -0.02552 -0.02372 1.57082 D11 -0.58472 -0.00174 0.00000 0.00849 0.00696 -0.57777 D12 -2.93671 0.00074 0.00000 -0.10910 -0.10870 -3.04541 D13 -0.94453 -0.00017 0.00000 -0.11554 -0.11462 -1.05915 D14 -3.12378 0.00008 0.00000 -0.08154 -0.08395 3.07545 D15 0.80742 0.00256 0.00000 -0.19913 -0.19961 0.60781 D16 -0.70679 0.00435 0.00000 0.06308 0.06091 -0.64588 D17 3.11498 -0.00017 0.00000 0.03068 0.03074 -3.13747 D18 0.57221 0.00165 0.00000 0.16607 0.16528 0.73748 D19 2.05605 0.00205 0.00000 -0.08646 -0.08717 1.96888 D20 -0.40537 -0.00247 0.00000 -0.11886 -0.11734 -0.52271 D21 -2.94814 -0.00065 0.00000 0.01653 0.01720 -2.93094 D22 -2.96927 -0.00149 0.00000 0.00714 0.00629 -2.96299 D23 -0.99698 0.00281 0.00000 -0.03605 -0.03793 -1.03491 D24 1.51496 0.00378 0.00000 0.06832 0.06951 1.58447 D25 -1.16363 -0.00320 0.00000 -0.13013 -0.13071 -1.29434 D26 0.80866 0.00110 0.00000 -0.17333 -0.17493 0.63373 D27 -2.96258 0.00207 0.00000 -0.06896 -0.06749 -3.03007 D28 1.19147 -0.00606 0.00000 0.03538 0.03381 1.22528 D29 -3.11942 -0.00177 0.00000 -0.00782 -0.01041 -3.12983 D30 -0.60748 -0.00080 0.00000 0.09656 0.09704 -0.51045 D31 0.88120 -0.00675 0.00000 -0.13852 -0.13658 0.74462 D32 -1.91428 -0.00549 0.00000 -0.04634 -0.04295 -1.95723 D33 -0.72877 -0.00359 0.00000 -0.16592 -0.16257 -0.89134 D34 2.75893 -0.00233 0.00000 -0.07374 -0.06895 2.68999 D35 3.03844 0.00624 0.00000 0.00113 -0.00202 3.03642 D36 0.24296 0.00750 0.00000 0.09331 0.09161 0.33456 D37 -0.67830 -0.00037 0.00000 0.06702 0.07096 -0.60734 D38 0.52427 0.00145 0.00000 0.17205 0.17412 0.69838 D39 -3.13752 -0.00015 0.00000 0.06410 0.06638 -3.07114 D40 2.11775 -0.00106 0.00000 -0.01628 -0.01290 2.10485 D41 -2.96288 0.00076 0.00000 0.08876 0.09026 -2.87262 D42 -0.34147 -0.00084 0.00000 -0.01920 -0.01748 -0.35895 Item Value Threshold Converged? Maximum Force 0.032244 0.000450 NO RMS Force 0.006477 0.000300 NO Maximum Displacement 0.283518 0.001800 NO RMS Displacement 0.089624 0.001200 NO Predicted change in Energy=-1.286914D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.018271 1.847144 0.976605 2 6 0 -4.635067 2.311737 -0.267968 3 6 0 -3.619896 1.645060 -0.941194 4 6 0 -3.318865 1.868085 2.051336 5 6 0 -2.275246 1.414464 1.263747 6 6 0 -1.990012 2.057448 0.058996 7 1 0 -5.703764 2.436307 1.560918 8 1 0 -4.718736 3.365000 -0.465889 9 1 0 -1.968348 0.388111 1.345730 10 1 0 -2.040988 3.129667 -0.000292 11 1 0 -1.210923 1.617061 -0.540440 12 1 0 -5.225193 0.792688 1.039831 13 1 0 -3.367845 2.061441 -1.903648 14 1 0 -3.618865 0.568743 -0.930890 15 1 0 -3.309624 2.923181 2.264922 16 1 0 -3.585075 1.299480 2.926589 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382626 0.000000 3 C 2.382067 1.388620 0.000000 4 C 2.010836 2.703402 3.015890 0.000000 5 C 2.791746 2.952965 2.592879 1.383911 0.000000 6 C 3.171212 2.677291 1.956263 2.402317 1.395067 7 H 1.076306 2.121898 3.350991 2.500226 3.589876 8 H 2.115277 1.074959 2.095604 3.246046 3.573076 9 H 3.401038 3.662751 3.088292 2.124170 1.074387 10 H 3.385765 2.733113 2.362690 2.726488 2.143500 11 H 4.104907 3.504508 2.442240 3.350184 2.104499 12 H 1.076425 2.089520 2.688490 2.411163 3.023066 13 H 3.326513 2.084214 1.078527 3.960010 3.412439 14 H 2.689086 2.123714 1.076367 3.266797 2.708687 15 H 2.395222 2.923387 3.465406 1.076537 2.085310 16 H 2.481214 3.511743 3.883347 1.077148 2.119886 6 7 8 9 10 6 C 0.000000 7 H 4.023836 0.000000 8 H 3.071015 2.437355 0.000000 9 H 2.107804 4.265530 4.439421 0.000000 10 H 1.075066 4.041541 2.728094 3.055025 0.000000 11 H 1.077146 5.027175 3.919898 2.375215 1.807967 12 H 3.609439 1.789425 3.023323 3.296103 4.084420 13 H 2.398002 4.195266 2.364598 3.913704 2.554295 14 H 2.418528 3.747493 3.040559 2.817770 3.148657 15 H 2.712375 2.542553 3.104534 3.011730 2.604471 16 H 3.367764 2.765190 4.130432 2.437933 3.781590 11 12 13 14 15 11 H 0.000000 12 H 4.392175 0.000000 13 H 2.590005 3.704530 0.000000 14 H 2.655109 2.552290 1.799283 0.000000 15 H 3.739057 3.115967 4.257107 3.981485 0.000000 16 H 4.213994 2.550819 4.894789 3.926227 1.774847 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.368844 0.828391 -0.151447 2 6 0 1.367980 -0.494704 0.249891 3 6 0 0.469810 -1.368719 -0.348152 4 6 0 -0.524029 1.433936 0.154843 5 6 0 -1.393158 0.431376 -0.238472 6 6 0 -1.286026 -0.837477 0.331394 7 1 0 1.961955 1.536775 0.400681 8 1 0 1.636764 -0.718327 1.266397 9 1 0 -1.844280 0.484968 -1.212086 10 1 0 -1.080141 -0.936461 1.381909 11 1 0 -1.945548 -1.591815 -0.063887 12 1 0 1.412005 0.995751 -1.213906 13 1 0 0.519255 -2.383562 0.013605 14 1 0 0.323363 -1.304158 -1.412554 15 1 0 -0.445207 1.584102 1.217937 16 1 0 -0.558691 2.375908 -0.366439 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7277037 3.9675984 2.4755779 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.2858557236 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.13D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Computational\Tutorial\Chair Boat\boat_ts_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.978495 -0.002875 -0.006611 -0.206146 Ang= -23.81 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.610188914 A.U. after 13 cycles NFock= 13 Conv=0.43D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.012339881 -0.012265733 -0.001070626 2 6 0.017176505 0.012655460 0.014599867 3 6 0.000541139 -0.000793143 -0.026137432 4 6 0.006941657 0.014125680 0.022969840 5 6 -0.012283521 -0.008825850 -0.008656971 6 6 -0.000128765 -0.003453041 -0.001562865 7 1 0.002718857 0.001290551 0.002597445 8 1 -0.004636601 0.001291469 -0.001531426 9 1 -0.000792588 -0.001833781 0.000589873 10 1 0.000117124 -0.000712763 0.000555948 11 1 -0.000939625 0.003049607 -0.003694539 12 1 0.005519755 -0.001343744 0.006163529 13 1 0.004695495 -0.003804549 -0.001248533 14 1 0.003485291 0.001016647 0.002161601 15 1 -0.008450759 0.002129851 -0.004225745 16 1 -0.001624082 -0.002526661 -0.001509965 ------------------------------------------------------------------- Cartesian Forces: Max 0.026137432 RMS 0.007973092 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015990586 RMS 0.004925935 Search for a saddle point. Step number 21 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.08803 0.00224 0.00915 0.01788 0.02132 Eigenvalues --- 0.02233 0.02360 0.02381 0.02930 0.03237 Eigenvalues --- 0.03629 0.03713 0.04703 0.05561 0.06958 Eigenvalues --- 0.07611 0.08271 0.09323 0.10248 0.11458 Eigenvalues --- 0.12032 0.12187 0.12720 0.14085 0.14698 Eigenvalues --- 0.16642 0.19397 0.24885 0.36030 0.36031 Eigenvalues --- 0.36038 0.36051 0.36057 0.36060 0.36081 Eigenvalues --- 0.36096 0.36374 0.36389 0.43777 0.44296 Eigenvalues --- 0.46449 0.538501000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: A16 D2 D22 D7 D1 1 0.24572 0.23055 0.21705 0.19839 0.19287 D4 A1 D37 D32 D39 1 0.18992 0.18828 0.18443 0.17739 0.17335 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02920 0.09985 -0.00915 -0.08803 2 R2 -0.66843 0.00424 0.00030 0.00224 3 R3 0.00168 0.00114 -0.00045 0.00915 4 R4 0.00139 0.00703 0.00242 0.01788 5 R5 -0.03512 -0.14263 0.00168 0.02132 6 R6 -0.00003 -0.00150 -0.00047 0.02233 7 R7 0.65045 -0.14849 0.00037 0.02360 8 R8 -0.00174 -0.00200 0.00111 0.02381 9 R9 -0.00149 -0.00323 -0.00375 0.02930 10 R10 -0.02882 0.10339 0.00010 0.03237 11 R11 -0.00149 0.00483 0.00042 0.03629 12 R12 -0.00177 0.00312 0.00467 0.03713 13 R13 0.03379 -0.12963 -0.01388 0.04703 14 R14 -0.00004 -0.00492 -0.00766 0.05561 15 R15 0.00137 -0.00301 0.00097 0.06958 16 R16 0.00170 -0.00249 -0.00122 0.07611 17 A1 0.07569 0.18828 -0.00337 0.08271 18 A2 0.00141 -0.10018 -0.00389 0.09323 19 A3 -0.02587 -0.03972 0.00668 0.10248 20 A4 -0.01455 -0.09349 -0.00177 0.11458 21 A5 0.01385 0.13297 0.00040 0.12032 22 A6 -0.01715 -0.02912 0.00006 0.12187 23 A7 0.00097 -0.03934 -0.00098 0.12720 24 A8 0.01384 0.01643 -0.00095 0.14085 25 A9 -0.01799 0.00315 -0.00035 0.14698 26 A10 -0.07431 -0.16514 -0.00179 0.16642 27 A11 0.01270 0.06273 -0.01649 0.19397 28 A12 0.01498 0.04849 0.01881 0.24885 29 A13 0.01673 -0.00880 0.00044 0.36030 30 A14 -0.01085 -0.01382 0.00047 0.36031 31 A15 0.01572 0.02893 0.00103 0.36038 32 A16 -0.07860 0.24572 -0.00066 0.36051 33 A17 -0.01219 0.12272 0.00040 0.36057 34 A18 0.01556 -0.09734 -0.00008 0.36060 35 A19 0.02571 -0.06101 0.00179 0.36081 36 A20 0.00222 -0.09146 0.00148 0.36096 37 A21 0.01633 -0.04241 -0.00002 0.36374 38 A22 -0.00151 -0.07149 0.00191 0.36389 39 A23 -0.01279 0.02064 0.01602 0.43777 40 A24 0.01330 0.03485 0.02080 0.44296 41 A25 0.07179 -0.15046 0.00904 0.46449 42 A26 0.00436 -0.08453 0.01624 0.53850 43 A27 -0.01106 0.04781 0.000001000.00000 44 A28 -0.01432 0.01317 0.000001000.00000 45 A29 -0.00728 0.10653 0.000001000.00000 46 A30 -0.01565 0.01369 0.000001000.00000 47 D1 0.04890 0.19287 0.000001000.00000 48 D2 0.06062 0.23055 0.000001000.00000 49 D3 0.04388 0.15225 0.000001000.00000 50 D4 0.05561 0.18992 0.000001000.00000 51 D5 -0.02015 -0.08935 0.000001000.00000 52 D6 -0.00842 -0.05167 0.000001000.00000 53 D7 -0.00430 0.19839 0.000001000.00000 54 D8 0.03743 0.08390 0.000001000.00000 55 D9 0.08833 0.15978 0.000001000.00000 56 D10 -0.08812 0.12119 0.000001000.00000 57 D11 -0.04639 0.00670 0.000001000.00000 58 D12 0.00451 0.08258 0.000001000.00000 59 D13 -0.04020 0.07992 0.000001000.00000 60 D14 0.00153 -0.03457 0.000001000.00000 61 D15 0.05243 0.04131 0.000001000.00000 62 D16 0.06558 0.12190 0.000001000.00000 63 D17 0.05766 0.16318 0.000001000.00000 64 D18 -0.00542 -0.03184 0.000001000.00000 65 D19 0.06359 0.08949 0.000001000.00000 66 D20 0.05567 0.13077 0.000001000.00000 67 D21 -0.00741 -0.06425 0.000001000.00000 68 D22 0.00545 0.21705 0.000001000.00000 69 D23 0.03601 0.09892 0.000001000.00000 70 D24 0.08909 0.06616 0.000001000.00000 71 D25 -0.08604 0.09340 0.000001000.00000 72 D26 -0.05547 -0.02474 0.000001000.00000 73 D27 -0.00240 -0.05750 0.000001000.00000 74 D28 -0.03309 0.11964 0.000001000.00000 75 D29 -0.00253 0.00151 0.000001000.00000 76 D30 0.05055 -0.03125 0.000001000.00000 77 D31 -0.05807 0.14600 0.000001000.00000 78 D32 -0.05887 0.17739 0.000001000.00000 79 D33 0.00593 -0.14830 0.000001000.00000 80 D34 0.00513 -0.11691 0.000001000.00000 81 D35 -0.05564 0.10807 0.000001000.00000 82 D36 -0.05645 0.13946 0.000001000.00000 83 D37 -0.05161 0.18443 0.000001000.00000 84 D38 0.01777 -0.05125 0.000001000.00000 85 D39 -0.04870 0.17335 0.000001000.00000 86 D40 -0.05712 0.15113 0.000001000.00000 87 D41 0.01225 -0.08455 0.000001000.00000 88 D42 -0.05421 0.14005 0.000001000.00000 RFO step: Lambda0=9.419207200D-04 Lambda=-1.10013714D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06880074 RMS(Int)= 0.00161753 Iteration 2 RMS(Cart)= 0.00184987 RMS(Int)= 0.00079525 Iteration 3 RMS(Cart)= 0.00000217 RMS(Int)= 0.00079525 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00079525 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61278 0.01599 0.00000 0.03687 0.03671 2.64949 R2 5.99272 -0.01190 0.00000 -0.18674 -0.18703 5.80570 R3 2.03392 0.00038 0.00000 0.00115 0.00115 2.03507 R4 2.03415 0.00062 0.00000 0.00145 0.00145 2.03559 R5 2.62411 0.01447 0.00000 0.00047 0.00098 2.62509 R6 2.03138 0.00191 0.00000 0.00338 0.00338 2.03476 R7 5.69921 0.00326 0.00000 0.07046 0.07049 5.76969 R8 2.03812 0.00074 0.00000 -0.00022 -0.00022 2.03790 R9 2.03404 -0.00099 0.00000 -0.00373 -0.00373 2.03031 R10 2.61521 0.01055 0.00000 0.03490 0.03535 2.65056 R11 2.03436 0.00118 0.00000 0.00261 0.00261 2.03697 R12 2.03552 0.00051 0.00000 0.00098 0.00098 2.03650 R13 2.63629 0.00611 0.00000 -0.01075 -0.01097 2.62532 R14 2.03030 0.00157 0.00000 0.00321 0.00321 2.03351 R15 2.03158 -0.00075 0.00000 -0.00208 -0.00208 2.02950 R16 2.03551 0.00013 0.00000 -0.00041 -0.00041 2.03510 A1 0.99153 -0.00725 0.00000 0.01383 0.01281 1.00433 A2 2.07289 0.00255 0.00000 -0.03992 -0.03946 2.03343 A3 2.02118 0.00424 0.00000 0.03331 0.03377 2.05495 A4 2.38761 0.00004 0.00000 0.00193 0.00189 2.38950 A5 1.83954 -0.00029 0.00000 -0.00361 -0.00332 1.83623 A6 1.96265 -0.00037 0.00000 0.00400 0.00388 1.96653 A7 2.06884 0.00427 0.00000 0.01477 0.01505 2.08389 A8 2.06395 -0.00227 0.00000 -0.00266 -0.00353 2.06041 A9 2.02422 0.00007 0.00000 0.00844 0.00810 2.03232 A10 1.11119 -0.01490 0.00000 -0.10455 -0.10265 1.00854 A11 2.00219 0.01271 0.00000 0.06211 0.05940 2.06159 A12 2.06705 -0.00238 0.00000 0.01289 0.00853 2.07558 A13 2.55637 0.00177 0.00000 -0.00666 -0.00577 2.55060 A14 1.63519 0.00241 0.00000 -0.01088 -0.00963 1.62557 A15 1.97617 -0.00366 0.00000 0.01326 0.01103 1.98721 A16 1.03135 -0.00935 0.00000 -0.00616 -0.00532 1.02603 A17 1.84440 -0.00039 0.00000 -0.00014 -0.00009 1.84430 A18 2.40769 0.00023 0.00000 -0.01093 -0.01148 2.39621 A19 2.01273 0.00597 0.00000 0.04634 0.04621 2.05894 A20 2.06664 0.00231 0.00000 -0.03210 -0.03282 2.03383 A21 1.93722 0.00003 0.00000 0.00874 0.00901 1.94623 A22 2.08814 0.00178 0.00000 -0.00198 -0.00195 2.08619 A23 2.07729 -0.00153 0.00000 -0.00433 -0.00425 2.07304 A24 2.03508 0.00034 0.00000 0.00560 0.00557 2.04066 A25 1.07505 -0.01106 0.00000 -0.05587 -0.05583 1.01922 A26 1.60762 0.00389 0.00000 -0.00097 -0.00088 1.60675 A27 2.54029 0.00005 0.00000 -0.01366 -0.01300 2.52730 A28 2.09163 -0.00303 0.00000 -0.01010 -0.01126 2.08037 A29 2.02643 0.00929 0.00000 0.05980 0.05929 2.08572 A30 1.99475 -0.00309 0.00000 -0.00501 -0.00626 1.98849 D1 0.73569 0.00065 0.00000 0.04784 0.04822 0.78391 D2 -1.86707 -0.00342 0.00000 0.00505 0.00554 -1.86153 D3 2.99397 -0.00157 0.00000 0.06837 0.06821 3.06218 D4 0.39121 -0.00564 0.00000 0.02557 0.02553 0.41673 D5 -0.87125 0.00706 0.00000 0.06732 0.06759 -0.80367 D6 2.80917 0.00299 0.00000 0.02453 0.02490 2.83407 D7 -2.99756 -0.00430 0.00000 -0.01247 -0.01277 -3.01033 D8 1.13705 -0.00172 0.00000 -0.01842 -0.01854 1.11851 D9 -1.33060 -0.00310 0.00000 0.02255 0.02230 -1.30830 D10 1.57082 -0.00111 0.00000 0.03667 0.03672 1.60753 D11 -0.57777 0.00146 0.00000 0.03072 0.03095 -0.54681 D12 -3.04541 0.00009 0.00000 0.07169 0.07179 -2.97362 D13 -1.05915 0.00063 0.00000 0.03010 0.02977 -1.02938 D14 3.07545 0.00321 0.00000 0.02415 0.02401 3.09946 D15 0.60781 0.00184 0.00000 0.06512 0.06484 0.67265 D16 -0.64588 -0.00146 0.00000 0.00114 0.00176 -0.64411 D17 -3.13747 0.00089 0.00000 0.03325 0.03407 -3.10340 D18 0.73748 -0.00652 0.00000 -0.08813 -0.08858 0.64890 D19 1.96888 0.00178 0.00000 0.03955 0.04021 2.00909 D20 -0.52271 0.00412 0.00000 0.07166 0.07252 -0.45019 D21 -2.93094 -0.00328 0.00000 -0.04972 -0.05014 -2.98108 D22 -2.96299 -0.00576 0.00000 0.00076 0.00142 -2.96157 D23 -1.03491 0.00071 0.00000 0.05448 0.05517 -0.97975 D24 1.58447 0.00033 0.00000 0.05226 0.05257 1.63704 D25 -1.29434 -0.00482 0.00000 -0.03584 -0.03562 -1.32996 D26 0.63373 0.00164 0.00000 0.01788 0.01813 0.65186 D27 -3.03007 0.00127 0.00000 0.01565 0.01553 -3.01454 D28 1.22528 -0.00491 0.00000 -0.04182 -0.04244 1.18284 D29 -3.12983 0.00155 0.00000 0.01190 0.01131 -3.11852 D30 -0.51045 0.00117 0.00000 0.00968 0.00871 -0.50174 D31 0.74462 -0.00041 0.00000 0.00901 0.00889 0.75351 D32 -1.95723 -0.00196 0.00000 0.00941 0.00906 -1.94817 D33 -0.89134 0.00753 0.00000 0.03824 0.03822 -0.85313 D34 2.68999 0.00598 0.00000 0.03863 0.03839 2.72838 D35 3.03642 -0.00269 0.00000 0.00523 0.00582 3.04223 D36 0.33456 -0.00425 0.00000 0.00562 0.00599 0.34055 D37 -0.60734 -0.00247 0.00000 -0.00109 -0.00212 -0.60946 D38 0.69838 -0.00322 0.00000 -0.03658 -0.03700 0.66138 D39 -3.07114 0.00104 0.00000 0.03582 0.03634 -3.03480 D40 2.10485 -0.00143 0.00000 -0.00385 -0.00466 2.10019 D41 -2.87262 -0.00217 0.00000 -0.03935 -0.03954 -2.91215 D42 -0.35895 0.00209 0.00000 0.03305 0.03380 -0.32515 Item Value Threshold Converged? Maximum Force 0.015991 0.000450 NO RMS Force 0.004926 0.000300 NO Maximum Displacement 0.239338 0.001800 NO RMS Displacement 0.068336 0.001200 NO Predicted change in Energy=-5.749911D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.911777 1.822248 1.027219 2 6 0 -4.574354 2.316334 -0.240759 3 6 0 -3.624977 1.647267 -1.002819 4 6 0 -3.392851 1.900555 2.030980 5 6 0 -2.328286 1.413069 1.258715 6 6 0 -2.002573 2.045013 0.065147 7 1 0 -5.595588 2.417354 1.608593 8 1 0 -4.668165 3.375053 -0.413104 9 1 0 -2.051619 0.377440 1.352984 10 1 0 -2.063488 3.115594 0.005566 11 1 0 -1.252111 1.613812 -0.575666 12 1 0 -5.098541 0.765448 1.120129 13 1 0 -3.354811 2.065063 -1.959595 14 1 0 -3.598558 0.573575 -0.974391 15 1 0 -3.424454 2.957909 2.238137 16 1 0 -3.664568 1.319884 2.897214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402050 0.000000 3 C 2.409882 1.389137 0.000000 4 C 1.822307 2.594150 3.053191 0.000000 5 C 2.625918 2.847653 2.617402 1.402618 0.000000 6 C 3.072242 2.604083 1.982662 2.412103 1.389261 7 H 1.076914 2.115000 3.360924 2.301638 3.436025 8 H 2.131920 1.076749 2.102676 3.126358 3.481292 9 H 3.220884 3.558583 3.104468 2.139734 1.076085 10 H 3.290786 2.646496 2.368770 2.710319 2.130515 11 H 4.000730 3.412184 2.411239 3.385202 2.136212 12 H 1.077190 2.128858 2.730550 2.242208 2.848321 13 H 3.377005 2.122456 1.078408 3.994146 3.440403 14 H 2.700031 2.127816 1.074393 3.291723 2.702795 15 H 2.228941 2.806922 3.501683 1.077920 2.132460 16 H 2.303211 3.415771 3.913950 1.077668 2.116368 6 7 8 9 10 6 C 0.000000 7 H 3.928182 0.000000 8 H 3.017135 2.421685 0.000000 9 H 2.107541 4.097108 4.353281 0.000000 10 H 1.073966 3.941188 2.650838 3.051748 0.000000 11 H 1.076926 4.927723 3.846794 2.426421 1.803196 12 H 3.512163 1.792888 3.057133 3.080341 3.997122 13 H 2.434857 4.228139 2.415079 3.939487 2.575459 14 H 2.406852 3.749593 3.050799 2.801457 3.127078 15 H 2.752637 2.324295 2.958023 3.054013 2.619440 16 H 3.362832 2.567844 4.023571 2.423727 3.761603 11 12 13 14 15 11 H 0.000000 12 H 4.288410 0.000000 13 H 2.557389 3.770185 0.000000 14 H 2.597477 2.583365 1.804044 0.000000 15 H 3.800416 2.976473 4.292200 4.004459 0.000000 16 H 4.238778 2.349832 4.923397 3.943432 1.781898 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.387162 -0.606114 -0.175929 2 6 0 0.289703 -1.362861 0.258423 3 6 0 -0.948394 -1.175977 -0.343152 4 6 0 0.978884 1.136404 0.167209 5 6 0 -0.342772 1.368352 -0.241154 6 6 0 -1.375277 0.637990 0.333782 7 1 0 2.305616 -0.733210 0.371823 8 1 0 0.279950 -1.699985 1.280989 9 1 0 -0.518405 1.769678 -1.224031 10 1 0 -1.330898 0.402908 1.380764 11 1 0 -2.376626 0.744214 -0.048039 12 1 0 1.545826 -0.516643 -1.237607 13 1 0 -1.786053 -1.742794 0.031027 14 1 0 -0.989297 -0.986315 -1.399881 15 1 0 1.184893 1.115660 1.225056 16 1 0 1.749153 1.659728 -0.375182 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6137068 4.2916930 2.5702266 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 234.6511580480 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.13D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Computational\Tutorial\Chair Boat\boat_ts_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.875001 0.002169 -0.004220 0.484097 Ang= 57.91 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724732. 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) = -231.615418638 A.U. after 14 cycles NFock= 14 Conv=0.26D-08 -V/T= 2.0011 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003388948 -0.010247841 0.009453801 2 6 0.015719506 -0.000171297 -0.014773194 3 6 -0.027950838 0.006228001 -0.008823924 4 6 -0.007664527 0.012075471 0.013075262 5 6 0.009293913 -0.002282701 -0.021092116 6 6 0.013614336 -0.004251879 0.018135538 7 1 -0.002432914 -0.001781522 0.000389857 8 1 -0.004957453 -0.000710640 -0.001128263 9 1 -0.000690257 0.000054636 0.001887207 10 1 -0.000376721 -0.000556512 -0.001170058 11 1 0.000747277 0.000258697 0.001442882 12 1 -0.004269197 0.000276410 -0.003710334 13 1 0.002933077 -0.000398382 0.001952394 14 1 0.002502185 0.000563968 0.001055965 15 1 0.005328452 0.000029363 0.001192809 16 1 0.001592110 0.000914227 0.002112173 ------------------------------------------------------------------- Cartesian Forces: Max 0.027950838 RMS 0.008097871 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020547513 RMS 0.005259996 Search for a saddle point. Step number 22 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.12589 -0.01125 0.00898 0.01291 0.02068 Eigenvalues --- 0.02218 0.02250 0.02346 0.03044 0.03131 Eigenvalues --- 0.03290 0.03541 0.04385 0.06347 0.07597 Eigenvalues --- 0.08202 0.08967 0.09780 0.10373 0.11593 Eigenvalues --- 0.12097 0.12645 0.13276 0.14349 0.14764 Eigenvalues --- 0.16378 0.18706 0.26969 0.36030 0.36031 Eigenvalues --- 0.36039 0.36053 0.36057 0.36061 0.36076 Eigenvalues --- 0.36100 0.36374 0.36388 0.43330 0.44055 Eigenvalues --- 0.46347 0.580841000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D1 D3 A16 A1 D2 1 0.24459 0.23889 0.23779 0.20563 0.19816 D4 A10 D20 D31 D22 1 0.19245 -0.19145 0.18875 0.18051 0.17689 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02822 0.10323 0.02013 -0.12589 2 R2 -0.66153 -0.06688 0.01145 -0.01125 3 R3 0.00172 0.00303 -0.00017 0.00898 4 R4 0.00143 0.00502 -0.00297 0.01291 5 R5 -0.03711 -0.16545 0.00090 0.02068 6 R6 0.00000 -0.00150 0.00007 0.02218 7 R7 0.65993 0.00649 0.00126 0.02250 8 R8 -0.00173 -0.00599 0.00071 0.02346 9 R9 -0.00145 -0.00465 -0.00216 0.03044 10 R10 -0.02672 0.11407 -0.00050 0.03131 11 R11 -0.00144 0.00353 -0.00255 0.03290 12 R12 -0.00173 0.00371 0.00004 0.03541 13 R13 0.03458 -0.15501 -0.00297 0.04385 14 R14 0.00000 -0.00312 0.00142 0.06347 15 R15 0.00143 -0.00332 0.00031 0.07597 16 R16 0.00172 -0.00373 -0.00286 0.08202 17 A1 0.07259 0.20563 0.00329 0.08967 18 A2 -0.00056 -0.14084 -0.00091 0.09780 19 A3 -0.02182 -0.01614 -0.00599 0.10373 20 A4 -0.01371 -0.07275 -0.00011 0.11593 21 A5 0.01323 0.10401 -0.00151 0.12097 22 A6 -0.01713 -0.01812 0.00322 0.12645 23 A7 0.00310 -0.04140 0.00584 0.13276 24 A8 0.01209 0.02320 0.00007 0.14349 25 A9 -0.01601 0.03498 0.00266 0.14764 26 A10 -0.07064 -0.19145 -0.00289 0.16378 27 A11 0.00874 0.08465 -0.01272 0.18706 28 A12 0.01156 0.02659 -0.01297 0.26969 29 A13 0.01400 -0.03320 0.00011 0.36030 30 A14 -0.00769 -0.01532 -0.00002 0.36031 31 A15 0.01449 0.03753 -0.00016 0.36039 32 A16 -0.07139 0.23779 0.00048 0.36053 33 A17 -0.01287 0.10268 0.00008 0.36057 34 A18 0.01352 -0.10591 0.00075 0.36061 35 A19 0.02345 -0.02408 0.00072 0.36076 36 A20 -0.00052 -0.12496 -0.00055 0.36100 37 A21 0.01761 -0.01445 0.00019 0.36374 38 A22 -0.00345 -0.07936 0.00018 0.36388 39 A23 -0.01077 0.01990 0.00480 0.43330 40 A24 0.01458 0.05638 0.00402 0.44055 41 A25 0.06971 -0.14813 0.00402 0.46347 42 A26 0.00567 -0.06110 -0.03687 0.58084 43 A27 -0.01474 0.01542 0.000001000.00000 44 A28 -0.01177 -0.01165 0.000001000.00000 45 A29 -0.00387 0.12909 0.000001000.00000 46 A30 -0.01540 0.00051 0.000001000.00000 47 D1 0.05566 0.24459 0.000001000.00000 48 D2 0.06193 0.19816 0.000001000.00000 49 D3 0.04773 0.23889 0.000001000.00000 50 D4 0.05400 0.19245 0.000001000.00000 51 D5 -0.01253 -0.00590 0.000001000.00000 52 D6 -0.00627 -0.05234 0.000001000.00000 53 D7 -0.00929 0.14720 0.000001000.00000 54 D8 0.03454 0.06414 0.000001000.00000 55 D9 0.08421 0.17155 0.000001000.00000 56 D10 -0.08935 0.11933 0.000001000.00000 57 D11 -0.04552 0.03626 0.000001000.00000 58 D12 0.00414 0.14367 0.000001000.00000 59 D13 -0.04132 0.07233 0.000001000.00000 60 D14 0.00251 -0.01074 0.000001000.00000 61 D15 0.05218 0.09668 0.000001000.00000 62 D16 0.06248 0.06384 0.000001000.00000 63 D17 0.05397 0.14584 0.000001000.00000 64 D18 -0.01098 -0.12365 0.000001000.00000 65 D19 0.06399 0.10675 0.000001000.00000 66 D20 0.05547 0.18875 0.000001000.00000 67 D21 -0.00947 -0.08074 0.000001000.00000 68 D22 0.00932 0.17689 0.000001000.00000 69 D23 0.04070 0.10337 0.000001000.00000 70 D24 0.08960 0.07658 0.000001000.00000 71 D25 -0.08462 0.07499 0.000001000.00000 72 D26 -0.05324 0.00147 0.000001000.00000 73 D27 -0.00434 -0.02532 0.000001000.00000 74 D28 -0.03418 0.06877 0.000001000.00000 75 D29 -0.00280 -0.00476 0.000001000.00000 76 D30 0.04611 -0.03155 0.000001000.00000 77 D31 -0.05567 0.18051 0.000001000.00000 78 D32 -0.06020 0.17390 0.000001000.00000 79 D33 0.01090 -0.08578 0.000001000.00000 80 D34 0.00637 -0.09239 0.000001000.00000 81 D35 -0.04910 0.13369 0.000001000.00000 82 D36 -0.05363 0.12708 0.000001000.00000 83 D37 -0.05934 0.09686 0.000001000.00000 84 D38 0.01230 -0.09442 0.000001000.00000 85 D39 -0.05379 0.13861 0.000001000.00000 86 D40 -0.06104 0.09518 0.000001000.00000 87 D41 0.01060 -0.09611 0.000001000.00000 88 D42 -0.05549 0.13692 0.000001000.00000 RFO step: Lambda0=3.141989461D-03 Lambda=-2.01240613D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.678 Iteration 1 RMS(Cart)= 0.08774425 RMS(Int)= 0.00443588 Iteration 2 RMS(Cart)= 0.00689750 RMS(Int)= 0.00121865 Iteration 3 RMS(Cart)= 0.00001440 RMS(Int)= 0.00121860 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00121860 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64949 0.00756 0.00000 -0.03182 -0.03254 2.61695 R2 5.80570 0.01455 0.00000 0.08881 0.08951 5.89520 R3 2.03507 0.00077 0.00000 0.00088 0.00088 2.03596 R4 2.03559 0.00015 0.00000 -0.00585 -0.00585 2.02974 R5 2.62509 -0.02055 0.00000 0.00247 0.00265 2.62774 R6 2.03476 -0.00009 0.00000 -0.00122 -0.00122 2.03355 R7 5.76969 0.01594 0.00000 0.22696 0.22680 5.99649 R8 2.03790 -0.00115 0.00000 -0.00480 -0.00480 2.03309 R9 2.03031 -0.00047 0.00000 -0.00001 -0.00001 2.03030 R10 2.65056 0.00970 0.00000 -0.02793 -0.02784 2.62272 R11 2.03697 0.00010 0.00000 -0.00498 -0.00498 2.03200 R12 2.03650 0.00080 0.00000 -0.00153 -0.00153 2.03497 R13 2.62532 -0.01942 0.00000 -0.00037 -0.00112 2.62421 R14 2.03351 -0.00006 0.00000 0.00200 0.00200 2.03550 R15 2.02950 -0.00047 0.00000 0.00141 0.00141 2.03091 R16 2.03510 -0.00044 0.00000 -0.00175 -0.00175 2.03335 A1 1.00433 0.01341 0.00000 -0.03884 -0.03768 0.96666 A2 2.03343 -0.00768 0.00000 -0.00577 -0.00425 2.02918 A3 2.05495 -0.00115 0.00000 0.01458 0.01230 2.06725 A4 2.38950 -0.00159 0.00000 0.04061 0.03934 2.42884 A5 1.83623 -0.00060 0.00000 -0.04992 -0.04876 1.78746 A6 1.96653 0.00134 0.00000 0.02020 0.01995 1.98648 A7 2.08389 -0.00464 0.00000 -0.00226 -0.00518 2.07870 A8 2.06041 0.00115 0.00000 0.01942 0.01600 2.07642 A9 2.03232 0.00497 0.00000 0.04448 0.04179 2.07411 A10 1.00854 0.00144 0.00000 0.02771 0.02939 1.03793 A11 2.06159 0.00094 0.00000 0.02869 0.03071 2.09231 A12 2.07558 -0.00153 0.00000 -0.02959 -0.02964 2.04594 A13 2.55060 -0.00189 0.00000 -0.03865 -0.04025 2.51035 A14 1.62557 -0.00061 0.00000 -0.00875 -0.00936 1.61621 A15 1.98721 0.00096 0.00000 0.01078 0.00931 1.99652 A16 1.02603 0.01172 0.00000 -0.06115 -0.06103 0.96499 A17 1.84430 0.00011 0.00000 -0.02782 -0.02737 1.81694 A18 2.39621 -0.00250 0.00000 -0.01597 -0.01557 2.38065 A19 2.05894 -0.00111 0.00000 0.02386 0.02061 2.07956 A20 2.03383 -0.00770 0.00000 0.00609 0.00506 2.03888 A21 1.94623 0.00191 0.00000 0.04128 0.04016 1.98639 A22 2.08619 -0.00281 0.00000 -0.00376 -0.00541 2.08079 A23 2.07304 0.00021 0.00000 -0.00024 -0.00018 2.07286 A24 2.04066 0.00410 0.00000 0.03072 0.03007 2.07073 A25 1.01922 0.00035 0.00000 0.04151 0.04217 1.06139 A26 1.60675 0.00141 0.00000 0.02787 0.03024 1.63699 A27 2.52730 -0.00164 0.00000 -0.04307 -0.04574 2.48156 A28 2.08037 -0.00104 0.00000 -0.02624 -0.02816 2.05222 A29 2.08572 0.00088 0.00000 0.01894 0.02192 2.10764 A30 1.98849 -0.00029 0.00000 -0.01241 -0.01358 1.97491 D1 0.78391 0.00495 0.00000 0.04665 0.04640 0.83032 D2 -1.86153 0.00031 0.00000 -0.09939 -0.09900 -1.96053 D3 3.06218 0.00772 0.00000 0.09299 0.09289 -3.12812 D4 0.41673 0.00308 0.00000 -0.05304 -0.05252 0.36422 D5 -0.80367 -0.00191 0.00000 0.14032 0.14009 -0.66358 D6 2.83407 -0.00655 0.00000 -0.00571 -0.00531 2.82876 D7 -3.01033 -0.00217 0.00000 -0.06611 -0.06560 -3.07594 D8 1.11851 0.00024 0.00000 0.00110 0.00067 1.11918 D9 -1.30830 0.00059 0.00000 0.04243 0.04114 -1.26716 D10 1.60753 -0.00465 0.00000 0.00407 0.00527 1.61280 D11 -0.54681 -0.00223 0.00000 0.07128 0.07154 -0.47528 D12 -2.97362 -0.00188 0.00000 0.11261 0.11201 -2.86161 D13 -1.02938 -0.00293 0.00000 -0.02089 -0.01941 -1.04879 D14 3.09946 -0.00052 0.00000 0.04633 0.04686 -3.13686 D15 0.67265 -0.00016 0.00000 0.08766 0.08734 0.75999 D16 -0.64411 -0.00335 0.00000 -0.14288 -0.14223 -0.78635 D17 -3.10340 -0.00089 0.00000 -0.08931 -0.08989 3.08990 D18 0.64890 -0.00187 0.00000 -0.11020 -0.11108 0.53782 D19 2.00909 0.00021 0.00000 -0.00580 -0.00412 2.00497 D20 -0.45019 0.00267 0.00000 0.04777 0.04822 -0.40198 D21 -2.98108 0.00169 0.00000 0.02689 0.02703 -2.95405 D22 -2.96157 -0.00336 0.00000 -0.08608 -0.08532 -3.04689 D23 -0.97975 -0.00423 0.00000 -0.04574 -0.04417 -1.02392 D24 1.63704 -0.00459 0.00000 -0.04085 -0.04006 1.59698 D25 -1.32996 0.00153 0.00000 0.02889 0.02802 -1.30194 D26 0.65186 0.00066 0.00000 0.06923 0.06918 0.72104 D27 -3.01454 0.00030 0.00000 0.07413 0.07328 -2.94126 D28 1.18284 -0.00143 0.00000 -0.04660 -0.04654 1.13630 D29 -3.11852 -0.00229 0.00000 -0.00627 -0.00539 -3.12391 D30 -0.50174 -0.00266 0.00000 -0.00137 -0.00128 -0.50302 D31 0.75351 0.00642 0.00000 0.05074 0.04810 0.80161 D32 -1.94817 0.00165 0.00000 -0.02361 -0.02551 -1.97368 D33 -0.85313 -0.00035 0.00000 0.13140 0.13090 -0.72223 D34 2.72838 -0.00512 0.00000 0.05704 0.05729 2.78567 D35 3.04223 0.00788 0.00000 0.02153 0.02070 3.06293 D36 0.34055 0.00311 0.00000 -0.05282 -0.05291 0.28764 D37 -0.60946 -0.00558 0.00000 -0.16438 -0.16519 -0.77465 D38 0.66138 -0.00247 0.00000 -0.07156 -0.07307 0.58831 D39 -3.03480 -0.00344 0.00000 -0.11437 -0.11524 3.13315 D40 2.10019 -0.00181 0.00000 -0.09881 -0.09910 2.00108 D41 -2.91215 0.00130 0.00000 -0.00598 -0.00698 -2.91913 D42 -0.32515 0.00033 0.00000 -0.04880 -0.04915 -0.37430 Item Value Threshold Converged? Maximum Force 0.020548 0.000450 NO RMS Force 0.005260 0.000300 NO Maximum Displacement 0.331715 0.001800 NO RMS Displacement 0.090245 0.001200 NO Predicted change in Energy=-8.860411D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.004956 1.780622 0.945946 2 6 0 -4.577977 2.334756 -0.249202 3 6 0 -3.633824 1.654879 -1.010744 4 6 0 -3.260532 1.956820 2.125931 5 6 0 -2.325381 1.392786 1.269437 6 6 0 -2.019364 2.039433 0.079224 7 1 0 -5.746418 2.339397 1.492533 8 1 0 -4.715237 3.389400 -0.413183 9 1 0 -2.112779 0.340284 1.354710 10 1 0 -2.038759 3.113969 0.077426 11 1 0 -1.292546 1.628264 -0.599344 12 1 0 -5.139041 0.716169 0.997304 13 1 0 -3.328616 2.049974 -1.963759 14 1 0 -3.638635 0.581885 -0.956225 15 1 0 -3.248918 3.019868 2.287276 16 1 0 -3.523737 1.387113 3.001023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384830 0.000000 3 C 2.392583 1.390541 0.000000 4 C 2.113392 2.742217 3.173208 0.000000 5 C 2.726753 2.875371 2.641958 1.387885 0.000000 6 C 3.119608 2.596456 1.985547 2.395065 1.388670 7 H 1.077382 2.097359 3.346343 2.593682 3.556591 8 H 2.125873 1.076106 2.129576 3.258152 3.539645 9 H 3.256739 3.553541 3.104370 2.127277 1.077141 10 H 3.366075 2.676095 2.420184 2.651056 2.113175 11 H 4.024068 3.378726 2.377298 3.377580 2.148148 12 H 1.074094 2.118583 2.679387 2.518296 2.906640 13 H 3.368836 2.140494 1.075867 4.091318 3.448468 14 H 2.630980 2.110640 1.074389 3.396041 2.708462 15 H 2.533489 2.944401 3.590026 1.075286 2.129863 16 H 2.563630 3.545900 4.022200 1.076860 2.105821 6 7 8 9 10 6 C 0.000000 7 H 3.997293 0.000000 8 H 3.054932 2.407819 0.000000 9 H 2.126664 4.149551 4.381249 0.000000 10 H 1.074712 4.043417 2.734975 3.054548 0.000000 11 H 1.076001 4.971784 3.853709 2.479920 1.795041 12 H 3.510881 1.802506 3.052089 3.070390 4.025838 13 H 2.426527 4.227941 2.474079 3.926008 2.638608 14 H 2.412186 3.678044 3.055504 2.779753 3.168515 15 H 2.710822 2.707796 3.095016 3.056251 2.521265 16 H 3.350458 2.850034 4.133477 2.407696 3.706023 11 12 13 14 15 11 H 0.000000 12 H 4.263418 0.000000 13 H 2.486976 3.718141 0.000000 14 H 2.593532 2.466886 1.807352 0.000000 15 H 3.754535 3.247095 4.361003 4.076266 0.000000 16 H 4.242524 2.659749 5.012636 4.039976 1.803012 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.834728 1.337432 -0.214082 2 6 0 1.385904 0.181485 0.312933 3 6 0 1.125060 -1.035657 -0.306849 4 6 0 -1.214927 1.044481 0.209617 5 6 0 -1.392217 -0.233640 -0.301460 6 6 0 -0.744954 -1.302080 0.305082 7 1 0 1.076911 2.255875 0.294407 8 1 0 1.717973 0.182079 1.336522 9 1 0 -1.726587 -0.343047 -1.319527 10 1 0 -0.605682 -1.260005 1.369901 11 1 0 -0.870983 -2.304230 -0.065850 12 1 0 0.776006 1.435414 -1.282084 13 1 0 1.585047 -1.935051 0.063275 14 1 0 0.968408 -1.022397 -1.369674 15 1 0 -1.208998 1.186191 1.275507 16 1 0 -1.673656 1.853037 -0.333922 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6298617 3.9660564 2.4805340 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.5526635406 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.09D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Computational\Tutorial\Chair Boat\boat_ts_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.733245 0.009009 0.009968 -0.679832 Ang= 85.68 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724620. 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) = -231.615333397 A.U. after 14 cycles NFock= 14 Conv=0.34D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.012160016 0.012119949 -0.010624106 2 6 -0.006069926 -0.003811094 0.006962494 3 6 0.009883415 0.006292372 0.002292878 4 6 0.013137218 -0.011834666 0.003787750 5 6 -0.006979141 0.000435370 0.008387961 6 6 0.001153320 -0.002464930 -0.015277170 7 1 0.004143453 -0.001350035 0.006744712 8 1 -0.000955066 -0.001060183 -0.000774373 9 1 -0.000614940 0.001267776 -0.000207862 10 1 -0.001047246 0.000352855 -0.001928203 11 1 0.003235885 -0.001194029 0.003785062 12 1 0.006505696 -0.000498417 0.004638119 13 1 -0.000320193 0.000266018 0.000056016 14 1 0.001776735 -0.000269952 -0.001828384 15 1 -0.007405976 -0.000060396 -0.005925791 16 1 -0.004283219 0.001809362 -0.000089102 ------------------------------------------------------------------- Cartesian Forces: Max 0.015277170 RMS 0.005809103 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009624501 RMS 0.003462596 Search for a saddle point. Step number 23 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 18 19 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.14065 0.00326 0.00879 0.01787 0.02139 Eigenvalues --- 0.02269 0.02379 0.02605 0.03093 0.03239 Eigenvalues --- 0.03436 0.04284 0.05019 0.06624 0.07484 Eigenvalues --- 0.08317 0.09615 0.10137 0.10800 0.11871 Eigenvalues --- 0.12104 0.12687 0.14904 0.14986 0.15124 Eigenvalues --- 0.15726 0.19234 0.27292 0.36031 0.36033 Eigenvalues --- 0.36040 0.36055 0.36057 0.36063 0.36075 Eigenvalues --- 0.36097 0.36375 0.36404 0.43352 0.44107 Eigenvalues --- 0.46436 0.581461000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D2 A16 D4 D1 A10 1 0.23785 0.23387 0.23179 0.21031 -0.20699 D3 A1 D39 D17 D22 1 0.20424 0.19692 0.18673 0.18192 0.17848 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03285 0.10947 -0.01546 -0.14065 2 R2 -0.65372 -0.10655 -0.00215 0.00326 3 R3 0.00173 0.00353 -0.00099 0.00879 4 R4 0.00146 0.00779 0.00085 0.01787 5 R5 -0.03290 -0.16327 -0.00005 0.02139 6 R6 0.00000 -0.00003 0.00005 0.02269 7 R7 0.65995 -0.05895 0.00041 0.02379 8 R8 -0.00170 -0.00349 0.00026 0.02605 9 R9 -0.00140 -0.00425 -0.00037 0.03093 10 R10 -0.03170 0.11894 -0.00058 0.03239 11 R11 -0.00140 0.00692 -0.00069 0.03436 12 R12 -0.00171 0.00476 0.00069 0.04284 13 R13 0.03178 -0.15282 0.00166 0.05019 14 R14 0.00000 -0.00220 0.00457 0.06624 15 R15 0.00146 -0.00385 0.00099 0.07484 16 R16 0.00174 -0.00215 0.00457 0.08317 17 A1 0.07382 0.19692 -0.00368 0.09615 18 A2 -0.00478 -0.14198 0.00230 0.10137 19 A3 -0.01790 -0.01305 0.00704 0.10800 20 A4 -0.01681 -0.06613 -0.00090 0.11871 21 A5 0.01453 0.11674 -0.00119 0.12104 22 A6 -0.01491 -0.02699 -0.00052 0.12687 23 A7 0.00046 -0.05784 -0.01210 0.14904 24 A8 0.00733 0.02007 -0.00209 0.14986 25 A9 -0.00750 0.02721 -0.00141 0.15124 26 A10 -0.07254 -0.20699 0.00998 0.15726 27 A11 0.00531 0.06086 0.00949 0.19234 28 A12 0.01202 0.03440 0.01335 0.27292 29 A13 0.01948 -0.01868 -0.00008 0.36031 30 A14 -0.01054 0.00399 -0.00083 0.36033 31 A15 0.01614 0.03251 -0.00029 0.36040 32 A16 -0.07308 0.23387 0.00052 0.36055 33 A17 -0.01437 0.10997 0.00035 0.36057 34 A18 0.01748 -0.08148 0.00016 0.36063 35 A19 0.02026 -0.01849 -0.00037 0.36075 36 A20 -0.00045 -0.12562 0.00002 0.36097 37 A21 0.01551 -0.02558 -0.00059 0.36375 38 A22 -0.00053 -0.09199 -0.00207 0.36404 39 A23 -0.00759 0.02596 -0.00186 0.43352 40 A24 0.00864 0.05147 -0.00361 0.44107 41 A25 0.07444 -0.16118 -0.00375 0.46436 42 A26 0.01091 -0.05333 0.01161 0.58146 43 A27 -0.02265 0.02267 0.000001000.00000 44 A28 -0.01330 0.00760 0.000001000.00000 45 A29 -0.00353 0.10585 0.000001000.00000 46 A30 -0.01672 0.00621 0.000001000.00000 47 D1 0.06944 0.21031 0.000001000.00000 48 D2 0.07002 0.23785 0.000001000.00000 49 D3 0.05344 0.20424 0.000001000.00000 50 D4 0.05402 0.23179 0.000001000.00000 51 D5 -0.00740 -0.07475 0.000001000.00000 52 D6 -0.00681 -0.04720 0.000001000.00000 53 D7 -0.00077 0.13451 0.000001000.00000 54 D8 0.03938 0.05442 0.000001000.00000 55 D9 0.08794 0.11157 0.000001000.00000 56 D10 -0.08817 0.10264 0.000001000.00000 57 D11 -0.04803 0.02255 0.000001000.00000 58 D12 0.00053 0.07970 0.000001000.00000 59 D13 -0.03909 0.02302 0.000001000.00000 60 D14 0.00106 -0.05706 0.000001000.00000 61 D15 0.04961 0.00008 0.000001000.00000 62 D16 0.06225 0.10278 0.000001000.00000 63 D17 0.05539 0.18192 0.000001000.00000 64 D18 -0.01006 -0.05777 0.000001000.00000 65 D19 0.06465 0.07385 0.000001000.00000 66 D20 0.05780 0.15299 0.000001000.00000 67 D21 -0.00765 -0.08669 0.000001000.00000 68 D22 0.00231 0.17848 0.000001000.00000 69 D23 0.04048 0.07133 0.000001000.00000 70 D24 0.08735 0.09094 0.000001000.00000 71 D25 -0.08869 0.02456 0.000001000.00000 72 D26 -0.05053 -0.08259 0.000001000.00000 73 D27 -0.00366 -0.06298 0.000001000.00000 74 D28 -0.04021 0.07942 0.000001000.00000 75 D29 -0.00204 -0.02772 0.000001000.00000 76 D30 0.04482 -0.00811 0.000001000.00000 77 D31 -0.06523 0.14353 0.000001000.00000 78 D32 -0.06861 0.17612 0.000001000.00000 79 D33 0.01196 -0.15669 0.000001000.00000 80 D34 0.00858 -0.12410 0.000001000.00000 81 D35 -0.04981 0.12411 0.000001000.00000 82 D36 -0.05318 0.15669 0.000001000.00000 83 D37 -0.06449 0.14886 0.000001000.00000 84 D38 0.00746 -0.03164 0.000001000.00000 85 D39 -0.05914 0.18673 0.000001000.00000 86 D40 -0.06451 0.11100 0.000001000.00000 87 D41 0.00743 -0.06949 0.000001000.00000 88 D42 -0.05917 0.14888 0.000001000.00000 RFO step: Lambda0=1.678944397D-03 Lambda=-4.95766007D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06402598 RMS(Int)= 0.00189432 Iteration 2 RMS(Cart)= 0.00238773 RMS(Int)= 0.00078657 Iteration 3 RMS(Cart)= 0.00000341 RMS(Int)= 0.00078657 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00078657 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61695 -0.00451 0.00000 0.01692 0.01723 2.63418 R2 5.89520 0.00123 0.00000 0.02974 0.02930 5.92450 R3 2.03596 -0.00013 0.00000 0.00159 0.00159 2.03755 R4 2.02974 -0.00010 0.00000 0.00190 0.00190 2.03164 R5 2.62774 0.00678 0.00000 -0.00620 -0.00581 2.62193 R6 2.03355 -0.00080 0.00000 -0.00155 -0.00155 2.03199 R7 5.99649 -0.00420 0.00000 -0.03220 -0.03239 5.96410 R8 2.03309 -0.00004 0.00000 0.00133 0.00133 2.03442 R9 2.03030 0.00017 0.00000 -0.00049 -0.00049 2.02981 R10 2.62272 -0.00426 0.00000 0.01632 0.01673 2.63945 R11 2.03200 -0.00103 0.00000 0.00012 0.00012 2.03212 R12 2.03497 0.00002 0.00000 0.00197 0.00197 2.03694 R13 2.62421 0.00962 0.00000 0.00073 0.00104 2.62525 R14 2.03550 -0.00138 0.00000 -0.00357 -0.00357 2.03193 R15 2.03091 0.00037 0.00000 -0.00038 -0.00038 2.03053 R16 2.03335 0.00026 0.00000 0.00156 0.00156 2.03491 A1 0.96666 -0.00438 0.00000 0.03703 0.03791 1.00457 A2 2.02918 0.00377 0.00000 -0.02235 -0.02299 2.00619 A3 2.06725 0.00118 0.00000 0.01083 0.01060 2.07785 A4 2.42884 0.00237 0.00000 0.02984 0.03104 2.45988 A5 1.78746 -0.00401 0.00000 -0.02083 -0.02203 1.76543 A6 1.98648 0.00036 0.00000 -0.00910 -0.00901 1.97747 A7 2.07870 0.00820 0.00000 0.03469 0.03499 2.11369 A8 2.07642 -0.00438 0.00000 -0.02197 -0.02204 2.05437 A9 2.07411 -0.00459 0.00000 -0.02741 -0.02833 2.04578 A10 1.03793 -0.00080 0.00000 -0.04217 -0.04293 0.99500 A11 2.09231 0.00011 0.00000 -0.02932 -0.02968 2.06263 A12 2.04594 0.00138 0.00000 0.03460 0.03482 2.08076 A13 2.51035 0.00254 0.00000 -0.00705 -0.00976 2.50060 A14 1.61621 -0.00106 0.00000 0.02580 0.02732 1.64353 A15 1.99652 -0.00118 0.00000 0.00903 0.00888 2.00540 A16 0.96499 -0.00401 0.00000 0.04598 0.04696 1.01196 A17 1.81694 -0.00481 0.00000 -0.02162 -0.02274 1.79419 A18 2.38065 0.00336 0.00000 0.02052 0.02100 2.40164 A19 2.07956 0.00085 0.00000 0.00125 0.00088 2.08044 A20 2.03888 0.00323 0.00000 -0.00567 -0.00654 2.03235 A21 1.98639 0.00039 0.00000 -0.01099 -0.01072 1.97567 A22 2.08079 0.00836 0.00000 0.02482 0.02518 2.10596 A23 2.07286 -0.00464 0.00000 -0.01882 -0.01872 2.05414 A24 2.07073 -0.00417 0.00000 -0.01590 -0.01661 2.05412 A25 1.06139 -0.00231 0.00000 -0.04954 -0.04985 1.01155 A26 1.63699 -0.00208 0.00000 0.01384 0.01523 1.65222 A27 2.48156 0.00475 0.00000 0.01384 0.01111 2.49267 A28 2.05222 0.00084 0.00000 0.02690 0.02681 2.07903 A29 2.10764 0.00019 0.00000 -0.02257 -0.02162 2.08602 A30 1.97491 -0.00092 0.00000 0.00799 0.00724 1.98214 D1 0.83032 -0.00722 0.00000 -0.02118 -0.02198 0.80833 D2 -1.96053 -0.00386 0.00000 0.03039 0.02956 -1.93097 D3 -3.12812 -0.00628 0.00000 0.02696 0.02654 -3.10157 D4 0.36422 -0.00293 0.00000 0.07853 0.07808 0.44230 D5 -0.66358 0.00169 0.00000 -0.00712 -0.00782 -0.67140 D6 2.82876 0.00505 0.00000 0.04444 0.04372 2.87248 D7 -3.07594 0.00015 0.00000 0.01377 0.01507 -3.06086 D8 1.11918 -0.00264 0.00000 -0.02131 -0.02028 1.09890 D9 -1.26716 -0.00353 0.00000 -0.08610 -0.08579 -1.35295 D10 1.61280 0.00044 0.00000 0.02857 0.02892 1.64172 D11 -0.47528 -0.00235 0.00000 -0.00652 -0.00643 -0.48170 D12 -2.86161 -0.00324 0.00000 -0.07131 -0.07194 -2.93356 D13 -1.04879 0.00466 0.00000 0.03727 0.03803 -1.01076 D14 -3.13686 0.00186 0.00000 0.00218 0.00269 -3.13418 D15 0.75999 0.00097 0.00000 -0.06261 -0.06283 0.69715 D16 -0.78635 0.00598 0.00000 0.06294 0.06272 -0.72362 D17 3.08990 0.00318 0.00000 0.07272 0.07131 -3.12198 D18 0.53782 0.00299 0.00000 0.04348 0.04237 0.58019 D19 2.00497 0.00266 0.00000 0.01253 0.01261 2.01758 D20 -0.40198 -0.00014 0.00000 0.02231 0.02120 -0.38078 D21 -2.95405 -0.00032 0.00000 -0.00694 -0.00774 -2.96180 D22 -3.04689 -0.00056 0.00000 0.00231 0.00335 -3.04354 D23 -1.02392 0.00382 0.00000 0.01521 0.01569 -1.00822 D24 1.59698 0.00047 0.00000 -0.02218 -0.02234 1.57464 D25 -1.30194 -0.00230 0.00000 -0.10014 -0.09932 -1.40126 D26 0.72104 0.00208 0.00000 -0.08724 -0.08698 0.63406 D27 -2.94126 -0.00127 0.00000 -0.12463 -0.12501 -3.06627 D28 1.13630 -0.00314 0.00000 -0.03450 -0.03341 1.10289 D29 -3.12391 0.00124 0.00000 -0.02160 -0.02107 3.13820 D30 -0.50302 -0.00211 0.00000 -0.05899 -0.05911 -0.56213 D31 0.80161 -0.00603 0.00000 -0.01504 -0.01605 0.78556 D32 -1.97368 -0.00381 0.00000 0.01799 0.01693 -1.95675 D33 -0.72223 0.00346 0.00000 -0.01208 -0.01283 -0.73506 D34 2.78567 0.00568 0.00000 0.02096 0.02015 2.80582 D35 3.06293 -0.00382 0.00000 0.01655 0.01660 3.07953 D36 0.28764 -0.00160 0.00000 0.04958 0.04958 0.33722 D37 -0.77465 0.00591 0.00000 0.06658 0.06636 -0.70829 D38 0.58831 0.00110 0.00000 0.03421 0.03304 0.62135 D39 3.13315 0.00099 0.00000 0.05981 0.05884 -3.09120 D40 2.00108 0.00359 0.00000 0.03296 0.03294 2.03402 D41 -2.91913 -0.00122 0.00000 0.00059 -0.00038 -2.91952 D42 -0.37430 -0.00133 0.00000 0.02619 0.02542 -0.34889 Item Value Threshold Converged? Maximum Force 0.009625 0.000450 NO RMS Force 0.003463 0.000300 NO Maximum Displacement 0.204895 0.001800 NO RMS Displacement 0.064303 0.001200 NO Predicted change in Energy=-1.858233D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.955020 1.788351 1.000800 2 6 0 -4.591270 2.316403 -0.236917 3 6 0 -3.660756 1.677112 -1.043461 4 6 0 -3.326857 1.948165 2.083168 5 6 0 -2.325706 1.403178 1.275973 6 6 0 -1.966164 2.016030 0.082204 7 1 0 -5.713779 2.344762 1.527353 8 1 0 -4.735073 3.370612 -0.392476 9 1 0 -2.112645 0.354737 1.383407 10 1 0 -1.974764 3.088810 0.021851 11 1 0 -1.225001 1.555227 -0.548588 12 1 0 -5.060467 0.723367 1.103422 13 1 0 -3.400881 2.136048 -1.981993 14 1 0 -3.608512 0.604289 -1.034823 15 1 0 -3.357344 3.012357 2.234648 16 1 0 -3.592479 1.386168 2.963783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393950 0.000000 3 C 2.422085 1.387466 0.000000 4 C 1.961626 2.667796 3.156068 0.000000 5 C 2.671586 2.873255 2.690198 1.396738 0.000000 6 C 3.135110 2.661437 2.062432 2.420733 1.389223 7 H 1.078223 2.091286 3.357044 2.482663 3.525451 8 H 2.119704 1.075283 2.108526 3.183589 3.529811 9 H 3.206358 3.552065 3.167808 2.122025 1.075251 10 H 3.395801 2.740379 2.443429 2.716295 2.130103 11 H 4.045738 3.465299 2.488505 3.390921 2.136281 12 H 1.075100 2.134108 2.734579 2.337826 2.823266 13 H 3.381316 2.120104 1.076568 4.070173 3.508196 14 H 2.712720 2.129272 1.074130 3.406934 2.761085 15 H 2.360750 2.848782 3.552595 1.075352 2.138409 16 H 2.423133 3.479569 4.018372 1.077904 2.110380 6 7 8 9 10 6 C 0.000000 7 H 4.030029 0.000000 8 H 3.118825 2.386624 0.000000 9 H 2.115296 4.116926 4.373373 0.000000 10 H 1.074512 4.098826 2.805421 3.057450 0.000000 11 H 1.076829 5.008196 3.954820 2.441658 1.799840 12 H 3.505505 1.798737 3.058021 2.983946 4.035675 13 H 2.516689 4.208154 2.414701 4.019768 2.637604 14 H 2.436815 3.745149 3.055207 2.854422 3.155715 15 H 2.749739 2.549261 2.988020 3.055623 2.610334 16 H 3.368252 2.735351 4.063005 2.398197 3.764433 11 12 13 14 15 11 H 0.000000 12 H 4.258160 0.000000 13 H 2.669543 3.777522 0.000000 14 H 2.611864 2.587362 1.812879 0.000000 15 H 3.796909 3.069165 4.306956 4.068330 0.000000 16 H 4.239137 2.460739 5.005969 4.074364 1.797614 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.841759 1.294498 -0.206853 2 6 0 1.398647 0.111754 0.276977 3 6 0 1.098209 -1.112026 -0.303679 4 6 0 -1.068079 1.125465 0.207779 5 6 0 -1.410442 -0.141050 -0.271392 6 6 0 -0.866619 -1.285148 0.298903 7 1 0 1.172801 2.190750 0.292855 8 1 0 1.743225 0.101422 1.295502 9 1 0 -1.777861 -0.211433 -1.279467 10 1 0 -0.683255 -1.305254 1.357463 11 1 0 -1.106867 -2.249849 -0.114854 12 1 0 0.721236 1.419001 -1.267897 13 1 0 1.540399 -1.997729 0.119403 14 1 0 0.913272 -1.159555 -1.360700 15 1 0 -1.000599 1.284214 1.269206 16 1 0 -1.483201 1.967471 -0.321917 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5729607 4.0452166 2.4724931 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6763099029 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.15D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Computational\Tutorial\Chair Boat\boat_ts_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999518 -0.000407 -0.005830 0.030488 Ang= -3.56 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724677. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.618127785 A.U. after 12 cycles NFock= 12 Conv=0.94D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000725287 -0.002680627 0.007261654 2 6 0.013585506 -0.003483198 -0.012325482 3 6 -0.015202818 0.007077406 0.002026468 4 6 -0.010404610 0.003317724 0.003475880 5 6 0.003955335 0.001346882 -0.016799298 6 6 0.007764224 -0.004223188 0.013156989 7 1 0.003968814 -0.001763604 0.007075199 8 1 -0.003723650 -0.000020232 -0.001660509 9 1 0.001230546 -0.000315474 0.000689842 10 1 -0.002568201 -0.000594998 -0.001258376 11 1 -0.001344108 -0.000874063 0.000181924 12 1 -0.001761485 -0.000168112 -0.002779117 13 1 0.003836857 -0.000902237 0.001212308 14 1 0.001415349 0.000852668 -0.000053863 15 1 0.001357522 0.000133745 -0.000764726 16 1 -0.001383994 0.002297306 0.000561106 ------------------------------------------------------------------- Cartesian Forces: Max 0.016799298 RMS 0.005619799 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013239788 RMS 0.003334231 Search for a saddle point. Step number 24 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 22 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.17222 -0.00185 0.01059 0.01692 0.02112 Eigenvalues --- 0.02184 0.02403 0.02420 0.03049 0.03242 Eigenvalues --- 0.03696 0.04330 0.04984 0.06522 0.08027 Eigenvalues --- 0.08792 0.09387 0.10043 0.11382 0.11822 Eigenvalues --- 0.12614 0.12752 0.14842 0.14948 0.15209 Eigenvalues --- 0.16267 0.18859 0.27333 0.36031 0.36033 Eigenvalues --- 0.36042 0.36056 0.36058 0.36062 0.36074 Eigenvalues --- 0.36098 0.36375 0.36411 0.43790 0.44522 Eigenvalues --- 0.46518 0.580521000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D4 A16 D3 A10 A1 1 0.25653 0.24995 0.24265 -0.23633 0.21993 D2 A25 D17 D1 D39 1 0.20683 -0.19822 0.19473 0.19295 0.18687 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03142 0.13475 0.01828 -0.17222 2 R2 -0.65823 -0.07566 -0.00498 -0.00185 3 R3 0.00173 0.00404 0.00180 0.01059 4 R4 0.00144 0.00738 0.00195 0.01692 5 R5 -0.03582 -0.16796 0.00038 0.02112 6 R6 0.00000 0.00080 0.00027 0.02184 7 R7 0.66065 -0.03382 -0.00026 0.02403 8 R8 -0.00172 -0.00407 0.00085 0.02420 9 R9 -0.00142 -0.00602 0.00002 0.03049 10 R10 -0.03018 0.14371 -0.00050 0.03242 11 R11 -0.00142 0.00569 -0.00116 0.03696 12 R12 -0.00172 0.00431 0.00142 0.04330 13 R13 0.03521 -0.15466 0.00117 0.04984 14 R14 0.00000 -0.00197 -0.00407 0.06522 15 R15 0.00145 -0.00480 -0.00242 0.08027 16 R16 0.00173 -0.00256 0.00074 0.08792 17 A1 0.07241 0.21993 -0.00006 0.09387 18 A2 -0.00660 -0.15945 -0.00068 0.10043 19 A3 -0.01758 -0.00378 0.00179 0.11382 20 A4 -0.01238 -0.01853 0.00021 0.11822 21 A5 0.01121 0.06172 0.00474 0.12614 22 A6 -0.01560 -0.02442 -0.00076 0.12752 23 A7 0.00296 -0.01970 -0.00015 0.14842 24 A8 0.00890 0.00137 -0.00013 0.14948 25 A9 -0.01180 0.01224 0.00056 0.15209 26 A10 -0.07253 -0.23633 -0.00349 0.16267 27 A11 0.00580 0.04499 0.00995 0.18859 28 A12 0.01147 0.04536 0.00732 0.27333 29 A13 0.01427 -0.05285 -0.00003 0.36031 30 A14 -0.00659 0.04475 -0.00030 0.36033 31 A15 0.01452 0.03684 -0.00076 0.36042 32 A16 -0.07335 0.24995 0.00012 0.36056 33 A17 -0.01127 0.06236 -0.00047 0.36058 34 A18 0.01481 -0.05672 0.00007 0.36062 35 A19 0.01964 -0.01602 0.00004 0.36074 36 A20 0.00113 -0.12157 0.00030 0.36098 37 A21 0.01642 -0.02135 -0.00005 0.36375 38 A22 -0.00254 -0.06152 0.00057 0.36411 39 A23 -0.00889 0.00799 0.00898 0.43790 40 A24 0.01183 0.04044 0.01206 0.44522 41 A25 0.07325 -0.19822 0.00584 0.46518 42 A26 0.00718 -0.00715 -0.01140 0.58052 43 A27 -0.01690 0.00299 0.000001000.00000 44 A28 -0.01260 0.01042 0.000001000.00000 45 A29 -0.00449 0.09379 0.000001000.00000 46 A30 -0.01506 0.00941 0.000001000.00000 47 D1 0.06132 0.19295 0.000001000.00000 48 D2 0.06378 0.20683 0.000001000.00000 49 D3 0.05034 0.24265 0.000001000.00000 50 D4 0.05281 0.25653 0.000001000.00000 51 D5 -0.01035 -0.02752 0.000001000.00000 52 D6 -0.00789 -0.01363 0.000001000.00000 53 D7 -0.00452 0.10768 0.000001000.00000 54 D8 0.03696 0.03261 0.000001000.00000 55 D9 0.08655 0.02048 0.000001000.00000 56 D10 -0.08978 0.09834 0.000001000.00000 57 D11 -0.04830 0.02328 0.000001000.00000 58 D12 0.00130 0.01114 0.000001000.00000 59 D13 -0.04015 0.04150 0.000001000.00000 60 D14 0.00133 -0.03357 0.000001000.00000 61 D15 0.05093 -0.04571 0.000001000.00000 62 D16 0.06139 0.09445 0.000001000.00000 63 D17 0.05270 0.19473 0.000001000.00000 64 D18 -0.01233 -0.05880 0.000001000.00000 65 D19 0.06348 0.07828 0.000001000.00000 66 D20 0.05479 0.17856 0.000001000.00000 67 D21 -0.01024 -0.07497 0.000001000.00000 68 D22 0.00650 0.12331 0.000001000.00000 69 D23 0.04064 0.05307 0.000001000.00000 70 D24 0.08886 0.02459 0.000001000.00000 71 D25 -0.08528 -0.07468 0.000001000.00000 72 D26 -0.05115 -0.14492 0.000001000.00000 73 D27 -0.00293 -0.17340 0.000001000.00000 74 D28 -0.03609 0.02253 0.000001000.00000 75 D29 -0.00196 -0.04771 0.000001000.00000 76 D30 0.04626 -0.07620 0.000001000.00000 77 D31 -0.05884 0.14084 0.000001000.00000 78 D32 -0.06259 0.16728 0.000001000.00000 79 D33 0.01222 -0.09964 0.000001000.00000 80 D34 0.00847 -0.07319 0.000001000.00000 81 D35 -0.04992 0.14952 0.000001000.00000 82 D36 -0.05367 0.17597 0.000001000.00000 83 D37 -0.06230 0.12885 0.000001000.00000 84 D38 0.01080 -0.03342 0.000001000.00000 85 D39 -0.05550 0.18687 0.000001000.00000 86 D40 -0.06314 0.09522 0.000001000.00000 87 D41 0.00996 -0.06705 0.000001000.00000 88 D42 -0.05634 0.15323 0.000001000.00000 RFO step: Lambda0=1.919277475D-03 Lambda=-7.19487759D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.833 Iteration 1 RMS(Cart)= 0.10352950 RMS(Int)= 0.01961321 Iteration 2 RMS(Cart)= 0.01857620 RMS(Int)= 0.00192739 Iteration 3 RMS(Cart)= 0.00036779 RMS(Int)= 0.00189401 Iteration 4 RMS(Cart)= 0.00000084 RMS(Int)= 0.00189401 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63418 0.01324 0.00000 0.02240 0.02463 2.65882 R2 5.92450 -0.00196 0.00000 -0.11155 -0.11276 5.81174 R3 2.03755 -0.00025 0.00000 -0.00018 -0.00018 2.03737 R4 2.03164 0.00007 0.00000 0.00350 0.00350 2.03515 R5 2.62193 -0.01033 0.00000 0.00362 0.00574 2.62767 R6 2.03199 0.00072 0.00000 0.00592 0.00592 2.03791 R7 5.96410 -0.00239 0.00000 -0.05654 -0.05925 5.90485 R8 2.03442 -0.00052 0.00000 0.00013 0.00013 2.03454 R9 2.02981 -0.00078 0.00000 -0.00178 -0.00178 2.02803 R10 2.63945 0.01307 0.00000 0.02365 0.02569 2.66515 R11 2.03212 -0.00001 0.00000 0.00172 0.00172 2.03384 R12 2.03694 -0.00040 0.00000 0.00052 0.00052 2.03747 R13 2.62525 -0.01038 0.00000 0.00794 0.01024 2.63549 R14 2.03193 0.00062 0.00000 0.00300 0.00300 2.03493 R15 2.03053 -0.00050 0.00000 -0.00311 -0.00311 2.02742 R16 2.03491 -0.00066 0.00000 0.00008 0.00008 2.03499 A1 1.00457 0.00427 0.00000 0.01690 0.01892 1.02349 A2 2.00619 -0.00162 0.00000 0.05428 0.05087 2.05706 A3 2.07785 -0.00068 0.00000 -0.02177 -0.02296 2.05489 A4 2.45988 -0.00242 0.00000 0.05014 0.04830 2.50819 A5 1.76543 0.00020 0.00000 -0.07525 -0.07671 1.68872 A6 1.97747 0.00109 0.00000 -0.00391 -0.00275 1.97472 A7 2.11369 -0.00048 0.00000 -0.01079 -0.00777 2.10592 A8 2.05437 -0.00070 0.00000 -0.00643 -0.00726 2.04711 A9 2.04578 0.00144 0.00000 0.01495 0.01320 2.05898 A10 0.99500 -0.00686 0.00000 -0.04098 -0.04189 0.95311 A11 2.06263 0.00607 0.00000 -0.01894 -0.02067 2.04196 A12 2.08076 -0.00194 0.00000 -0.01244 -0.01144 2.06932 A13 2.50060 0.00092 0.00000 -0.02193 -0.02487 2.47573 A14 1.64353 0.00073 0.00000 0.08975 0.08975 1.73328 A15 2.00540 -0.00160 0.00000 -0.01070 -0.01307 1.99232 A16 1.01196 0.00399 0.00000 -0.02129 -0.01870 0.99326 A17 1.79419 -0.00038 0.00000 -0.09180 -0.09287 1.70132 A18 2.40164 -0.00090 0.00000 0.11637 0.11662 2.51826 A19 2.08044 -0.00037 0.00000 -0.01670 -0.01979 2.06065 A20 2.03235 -0.00192 0.00000 0.03065 0.03046 2.06281 A21 1.97567 0.00065 0.00000 -0.01176 -0.01039 1.96528 A22 2.10596 -0.00048 0.00000 0.02997 0.03401 2.13998 A23 2.05414 -0.00014 0.00000 -0.00669 -0.00790 2.04624 A24 2.05412 0.00109 0.00000 -0.01326 -0.01609 2.03803 A25 1.01155 -0.00719 0.00000 -0.06607 -0.06728 0.94427 A26 1.65222 -0.00003 0.00000 0.10086 0.10032 1.75254 A27 2.49267 0.00136 0.00000 -0.04155 -0.04818 2.44449 A28 2.07903 -0.00249 0.00000 -0.00298 -0.00064 2.07839 A29 2.08602 0.00578 0.00000 -0.04549 -0.05030 2.03572 A30 1.98214 -0.00072 0.00000 0.02002 0.01885 2.00099 D1 0.80833 0.00238 0.00000 -0.09288 -0.09350 0.71484 D2 -1.93097 0.00133 0.00000 -0.09007 -0.09154 -2.02251 D3 -3.10157 0.00026 0.00000 -0.05680 -0.05467 3.12694 D4 0.44230 -0.00079 0.00000 -0.05398 -0.05271 0.38959 D5 -0.67140 -0.00099 0.00000 -0.01781 -0.01903 -0.69043 D6 2.87248 -0.00204 0.00000 -0.01499 -0.01708 2.85540 D7 -3.06086 -0.00026 0.00000 -0.13682 -0.13604 3.08629 D8 1.09890 0.00066 0.00000 -0.08328 -0.08073 1.01817 D9 -1.35295 0.00010 0.00000 -0.27835 -0.27544 -1.62840 D10 1.64172 -0.00424 0.00000 -0.21882 -0.22111 1.42061 D11 -0.48170 -0.00332 0.00000 -0.16528 -0.16580 -0.64751 D12 -2.93356 -0.00388 0.00000 -0.36035 -0.36051 2.98912 D13 -1.01076 -0.00165 0.00000 -0.11836 -0.11853 -1.12929 D14 -3.13418 -0.00073 0.00000 -0.06482 -0.06323 3.08578 D15 0.69715 -0.00129 0.00000 -0.25989 -0.25794 0.43922 D16 -0.72362 0.00158 0.00000 -0.00524 -0.00670 -0.73032 D17 -3.12198 0.00335 0.00000 0.01735 0.01609 -3.10589 D18 0.58019 -0.00098 0.00000 0.10077 0.09877 0.67895 D19 2.01758 0.00216 0.00000 -0.01272 -0.01322 2.00436 D20 -0.38078 0.00393 0.00000 0.00986 0.00957 -0.37121 D21 -2.96180 -0.00041 0.00000 0.09329 0.09225 -2.86955 D22 -3.04354 -0.00099 0.00000 -0.14441 -0.14456 3.09508 D23 -1.00822 -0.00144 0.00000 -0.10911 -0.10745 -1.11567 D24 1.57464 -0.00261 0.00000 -0.10942 -0.10990 1.46473 D25 -1.40126 0.00029 0.00000 -0.21877 -0.21904 -1.62030 D26 0.63406 -0.00016 0.00000 -0.18347 -0.18193 0.45212 D27 -3.06627 -0.00133 0.00000 -0.18378 -0.18439 3.03253 D28 1.10289 -0.00030 0.00000 -0.07753 -0.07684 1.02605 D29 3.13820 -0.00075 0.00000 -0.04223 -0.03973 3.09847 D30 -0.56213 -0.00192 0.00000 -0.04253 -0.04218 -0.60430 D31 0.78556 0.00291 0.00000 -0.05662 -0.05774 0.72782 D32 -1.95675 0.00138 0.00000 -0.08102 -0.08289 -2.03964 D33 -0.73506 0.00081 0.00000 0.06613 0.06434 -0.67071 D34 2.80582 -0.00072 0.00000 0.04174 0.03920 2.84501 D35 3.07953 0.00304 0.00000 0.06676 0.06757 -3.13609 D36 0.33722 0.00152 0.00000 0.04236 0.04242 0.37964 D37 -0.70829 0.00087 0.00000 -0.05049 -0.05128 -0.75957 D38 0.62135 -0.00246 0.00000 0.04356 0.04206 0.66342 D39 -3.09120 0.00223 0.00000 -0.00446 -0.00870 -3.09990 D40 2.03402 0.00212 0.00000 -0.02464 -0.02450 2.00952 D41 -2.91952 -0.00120 0.00000 0.06941 0.06884 -2.85067 D42 -0.34889 0.00348 0.00000 0.02139 0.01808 -0.33081 Item Value Threshold Converged? Maximum Force 0.013240 0.000450 NO RMS Force 0.003334 0.000300 NO Maximum Displacement 0.357296 0.001800 NO RMS Displacement 0.112010 0.001200 NO Predicted change in Energy=-5.149799D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.893569 1.708881 1.023082 2 6 0 -4.580270 2.316872 -0.206470 3 6 0 -3.612725 1.769704 -1.041913 4 6 0 -3.388142 2.022810 2.064424 5 6 0 -2.398855 1.409107 1.268356 6 6 0 -1.986932 1.934267 0.043793 7 1 0 -5.641087 2.178992 1.641610 8 1 0 -4.802140 3.367181 -0.309465 9 1 0 -2.212631 0.361530 1.434134 10 1 0 -1.900885 2.998134 -0.064941 11 1 0 -1.253516 1.366154 -0.503012 12 1 0 -4.933640 0.633132 1.054484 13 1 0 -3.395942 2.301535 -1.952574 14 1 0 -3.558256 0.701816 -1.133470 15 1 0 -3.399681 3.097644 2.118588 16 1 0 -3.648448 1.557858 3.001725 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406985 0.000000 3 C 2.430733 1.390504 0.000000 4 C 1.857217 2.581589 3.124713 0.000000 5 C 2.524604 2.785269 2.634550 1.410336 0.000000 6 C 3.075442 2.633328 1.961897 2.460524 1.394643 7 H 1.078130 2.135356 3.388667 2.297591 3.353224 8 H 2.129319 1.078418 2.122056 3.072796 3.478413 9 H 3.028489 3.481473 3.173960 2.130480 1.076837 10 H 3.435423 2.768258 2.322480 2.774417 2.133229 11 H 3.961870 3.472621 2.453392 3.402875 2.109832 12 H 1.076954 2.133039 2.726077 2.310790 2.659514 13 H 3.383586 2.109916 1.076635 4.026664 3.487836 14 H 2.729095 2.124205 1.073188 3.464172 2.759209 15 H 2.315275 2.722001 3.434760 1.076260 2.139090 16 H 2.342683 3.425918 4.049341 1.078180 2.142004 6 7 8 9 10 6 C 0.000000 7 H 3.995717 0.000000 8 H 3.178589 2.433582 0.000000 9 H 2.111277 3.885939 4.333547 0.000000 10 H 1.072866 4.191948 2.934837 3.048950 0.000000 11 H 1.076870 4.950848 4.078518 2.383633 1.809518 12 H 3.376024 1.798577 3.058215 2.760759 4.005491 13 H 2.470966 4.239557 2.410975 4.078435 2.506712 14 H 2.318176 3.771114 3.054571 2.918748 3.026831 15 H 2.766601 2.468873 2.816911 3.060046 2.650300 16 H 3.413456 2.491251 3.945711 2.439285 3.812193 11 12 13 14 15 11 H 0.000000 12 H 4.062811 0.000000 13 H 2.750665 3.767026 0.000000 14 H 2.480050 2.585255 1.804543 0.000000 15 H 3.804849 3.091790 4.148272 4.042402 0.000000 16 H 4.249193 2.509698 5.016163 4.223835 1.792417 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.913065 1.165786 -0.292795 2 6 0 0.371365 1.326549 0.258568 3 6 0 1.446502 0.586378 -0.220730 4 6 0 -1.431086 -0.521438 0.285293 5 6 0 -0.388763 -1.303473 -0.254178 6 6 0 0.918687 -1.249093 0.228156 7 1 0 -1.716638 1.752513 0.122398 8 1 0 0.433455 1.717321 1.261777 9 1 0 -0.521437 -1.679079 -1.254626 10 1 0 1.081298 -1.145038 1.283510 11 1 0 1.646694 -1.858102 -0.280530 12 1 0 -0.988360 1.039879 -1.359710 13 1 0 2.395627 0.731529 0.266339 14 1 0 1.517453 0.409346 -1.276835 15 1 0 -1.453064 -0.372673 1.350994 16 1 0 -2.416867 -0.623950 -0.139207 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5337074 4.3359916 2.5559992 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 234.1165099576 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.16D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Computational\Tutorial\Chair Boat\boat_ts_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.824580 0.005030 -0.003947 -0.565710 Ang= 68.91 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724691. 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) = -231.615670310 A.U. after 13 cycles NFock= 13 Conv=0.38D-08 -V/T= 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001847338 0.002360610 0.004534157 2 6 0.000268196 0.002739241 -0.008812259 3 6 -0.026419332 -0.000599665 -0.001870956 4 6 0.002157575 -0.001719791 -0.009777861 5 6 0.016784418 -0.000244366 -0.002505558 6 6 0.007546468 -0.000355232 0.026401704 7 1 -0.003478234 -0.001579922 -0.003317967 8 1 -0.000751484 -0.001969303 -0.001016554 9 1 -0.000014170 0.000384587 0.001358362 10 1 0.001596487 0.000710261 -0.000143771 11 1 -0.002235407 0.001572421 -0.003560076 12 1 -0.001791210 0.000986335 -0.000071591 13 1 0.005724151 -0.000633434 0.001065516 14 1 -0.000308312 -0.000718503 -0.001584650 15 1 0.000980654 -0.000176545 0.000159258 16 1 0.001787537 -0.000756694 -0.000857754 ------------------------------------------------------------------- Cartesian Forces: Max 0.026419332 RMS 0.006559723 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020845661 RMS 0.005652650 Search for a saddle point. Step number 25 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.16843 0.00532 0.01108 0.01641 0.01997 Eigenvalues --- 0.02100 0.02309 0.02405 0.03047 0.03163 Eigenvalues --- 0.03733 0.04426 0.04898 0.06579 0.08386 Eigenvalues --- 0.09169 0.09612 0.09837 0.11456 0.12170 Eigenvalues --- 0.12690 0.12795 0.14822 0.15055 0.15205 Eigenvalues --- 0.16420 0.18860 0.28278 0.36031 0.36033 Eigenvalues --- 0.36042 0.36056 0.36059 0.36062 0.36077 Eigenvalues --- 0.36099 0.36377 0.36411 0.43974 0.44762 Eigenvalues --- 0.46548 0.583041000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D4 A10 D3 A16 A1 1 0.25703 -0.24565 0.24387 0.24382 0.22327 A25 D27 D2 D17 D36 1 -0.20952 -0.20375 0.19315 0.18774 0.18264 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03270 0.13926 0.01954 -0.16843 2 R2 -0.65868 -0.10444 0.00187 0.00532 3 R3 0.00173 0.00414 0.00141 0.01108 4 R4 0.00145 0.00813 0.00289 0.01641 5 R5 -0.03298 -0.16406 -0.00214 0.01997 6 R6 -0.00001 0.00175 -0.00113 0.02100 7 R7 0.66451 -0.04500 0.00109 0.02309 8 R8 -0.00171 -0.00401 0.00005 0.02405 9 R9 -0.00141 -0.00635 -0.00356 0.03047 10 R10 -0.03380 0.14975 -0.00096 0.03163 11 R11 -0.00142 0.00604 0.00283 0.03733 12 R12 -0.00172 0.00468 0.00333 0.04426 13 R13 0.03329 -0.14844 -0.00043 0.04898 14 R14 0.00000 -0.00173 -0.00456 0.06579 15 R15 0.00147 -0.00532 0.00064 0.08386 16 R16 0.00174 -0.00233 -0.00107 0.09169 17 A1 0.06997 0.22327 0.00040 0.09612 18 A2 -0.00633 -0.15436 0.00345 0.09837 19 A3 -0.01461 0.00158 -0.00355 0.11456 20 A4 -0.01414 -0.00924 0.00163 0.12170 21 A5 0.01062 0.05052 -0.00233 0.12690 22 A6 -0.01633 -0.02270 -0.00281 0.12795 23 A7 -0.00107 -0.01364 -0.00047 0.14822 24 A8 0.01186 -0.00179 0.00336 0.15055 25 A9 -0.01021 0.00970 0.00188 0.15205 26 A10 -0.06853 -0.24565 -0.01133 0.16420 27 A11 0.00444 0.03674 0.00749 0.18860 28 A12 0.01512 0.05901 -0.02525 0.28278 29 A13 0.01066 -0.06240 0.00017 0.36031 30 A14 -0.00988 0.05121 0.00061 0.36033 31 A15 0.01531 0.04253 -0.00030 0.36042 32 A16 -0.06892 0.24382 0.00056 0.36056 33 A17 -0.00905 0.04544 -0.00077 0.36059 34 A18 0.01120 -0.03531 0.00013 0.36062 35 A19 0.01543 -0.00483 -0.00184 0.36077 36 A20 0.00623 -0.13053 -0.00095 0.36099 37 A21 0.01581 -0.02307 0.00135 0.36377 38 A22 0.00055 -0.04718 -0.00055 0.36411 39 A23 -0.00999 0.00342 -0.00907 0.43974 40 A24 0.00972 0.03391 -0.01727 0.44762 41 A25 0.07084 -0.20952 0.00963 0.46548 42 A26 0.00880 0.00308 -0.03155 0.58304 43 A27 -0.01090 -0.00935 0.000001000.00000 44 A28 -0.01497 0.02104 0.000001000.00000 45 A29 -0.00361 0.08460 0.000001000.00000 46 A30 -0.01490 0.01694 0.000001000.00000 47 D1 0.06055 0.17999 0.000001000.00000 48 D2 0.06128 0.19315 0.000001000.00000 49 D3 0.05377 0.24387 0.000001000.00000 50 D4 0.05449 0.25703 0.000001000.00000 51 D5 -0.00833 -0.02794 0.000001000.00000 52 D6 -0.00760 -0.01479 0.000001000.00000 53 D7 -0.00047 0.09225 0.000001000.00000 54 D8 0.03761 0.02971 0.000001000.00000 55 D9 0.08596 -0.00611 0.000001000.00000 56 D10 -0.08784 0.06655 0.000001000.00000 57 D11 -0.04976 0.00400 0.000001000.00000 58 D12 -0.00140 -0.03182 0.000001000.00000 59 D13 -0.03818 0.01867 0.000001000.00000 60 D14 -0.00010 -0.04387 0.000001000.00000 61 D15 0.04825 -0.07969 0.000001000.00000 62 D16 0.05873 0.09391 0.000001000.00000 63 D17 0.04761 0.18774 0.000001000.00000 64 D18 -0.01302 -0.04623 0.000001000.00000 65 D19 0.06298 0.07804 0.000001000.00000 66 D20 0.05185 0.17187 0.000001000.00000 67 D21 -0.00878 -0.06210 0.000001000.00000 68 D22 0.00022 0.11463 0.000001000.00000 69 D23 0.03930 0.02765 0.000001000.00000 70 D24 0.08872 -0.00009 0.000001000.00000 71 D25 -0.08692 -0.08903 0.000001000.00000 72 D26 -0.04784 -0.17602 0.000001000.00000 73 D27 0.00157 -0.20375 0.000001000.00000 74 D28 -0.03937 0.02904 0.000001000.00000 75 D29 -0.00030 -0.05795 0.000001000.00000 76 D30 0.04912 -0.08568 0.000001000.00000 77 D31 -0.05650 0.13599 0.000001000.00000 78 D32 -0.05930 0.15825 0.000001000.00000 79 D33 0.01256 -0.08911 0.000001000.00000 80 D34 0.00977 -0.06685 0.000001000.00000 81 D35 -0.05036 0.16039 0.000001000.00000 82 D36 -0.05316 0.18264 0.000001000.00000 83 D37 -0.06174 0.12391 0.000001000.00000 84 D38 0.01029 -0.02931 0.000001000.00000 85 D39 -0.04997 0.17901 0.000001000.00000 86 D40 -0.06289 0.09577 0.000001000.00000 87 D41 0.00915 -0.05745 0.000001000.00000 88 D42 -0.05111 0.15087 0.000001000.00000 RFO step: Lambda0=2.237519171D-03 Lambda=-8.35573800D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04936085 RMS(Int)= 0.00087613 Iteration 2 RMS(Cart)= 0.00109289 RMS(Int)= 0.00040454 Iteration 3 RMS(Cart)= 0.00000072 RMS(Int)= 0.00040454 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65882 -0.00048 0.00000 -0.02428 -0.02420 2.63461 R2 5.81174 0.01709 0.00000 0.10176 0.10173 5.91347 R3 2.03737 -0.00018 0.00000 -0.00164 -0.00164 2.03573 R4 2.03515 -0.00092 0.00000 -0.00432 -0.00432 2.03082 R5 2.62767 -0.01100 0.00000 0.01180 0.01170 2.63937 R6 2.03791 -0.00167 0.00000 -0.00413 -0.00413 2.03378 R7 5.90485 0.00979 0.00000 0.04195 0.04202 5.94687 R8 2.03454 -0.00006 0.00000 0.00057 0.00057 2.03511 R9 2.02803 0.00083 0.00000 0.00300 0.00300 2.03103 R10 2.66515 -0.00872 0.00000 -0.03949 -0.03960 2.62555 R11 2.03384 -0.00018 0.00000 -0.00215 -0.00215 2.03169 R12 2.03747 -0.00085 0.00000 -0.00353 -0.00353 2.03393 R13 2.63549 -0.02085 0.00000 -0.00767 -0.00761 2.62789 R14 2.03493 -0.00017 0.00000 0.00016 0.00016 2.03509 R15 2.02742 0.00085 0.00000 0.00331 0.00331 2.03073 R16 2.03499 -0.00054 0.00000 -0.00097 -0.00097 2.03401 A1 1.02349 0.01603 0.00000 -0.01074 -0.01031 1.01318 A2 2.05706 -0.00974 0.00000 0.00722 0.00707 2.06412 A3 2.05489 0.00019 0.00000 0.00750 0.00715 2.06204 A4 2.50819 -0.00294 0.00000 -0.01360 -0.01323 2.49496 A5 1.68872 -0.00079 0.00000 0.00161 0.00113 1.68986 A6 1.97472 0.00205 0.00000 0.00394 0.00383 1.97855 A7 2.10592 -0.00325 0.00000 -0.00322 -0.00372 2.10220 A8 2.04711 0.00109 0.00000 0.01051 0.01053 2.05764 A9 2.05898 0.00305 0.00000 0.00859 0.00819 2.06717 A10 0.95311 0.00550 0.00000 0.03956 0.03888 0.99199 A11 2.04196 -0.00253 0.00000 0.01125 0.01153 2.05349 A12 2.06932 0.00045 0.00000 -0.00782 -0.00764 2.06168 A13 2.47573 -0.00141 0.00000 0.00420 0.00283 2.47856 A14 1.73328 -0.00079 0.00000 -0.01945 -0.01900 1.71428 A15 1.99232 0.00082 0.00000 -0.00542 -0.00577 1.98655 A16 0.99326 0.01958 0.00000 0.02392 0.02481 1.01806 A17 1.70132 -0.00281 0.00000 -0.00615 -0.00716 1.69416 A18 2.51826 -0.00436 0.00000 -0.03807 -0.03852 2.47975 A19 2.06065 0.00070 0.00000 0.01994 0.01970 2.08036 A20 2.06281 -0.01297 0.00000 -0.01137 -0.01090 2.05191 A21 1.96528 0.00480 0.00000 0.01805 0.01712 1.98240 A22 2.13998 -0.00874 0.00000 -0.03052 -0.03041 2.10957 A23 2.04624 0.00204 0.00000 0.00651 0.00651 2.05275 A24 2.03803 0.00645 0.00000 0.01856 0.01832 2.05635 A25 0.94427 0.00784 0.00000 0.06178 0.06113 1.00540 A26 1.75254 -0.00271 0.00000 -0.02399 -0.02385 1.72869 A27 2.44449 0.00054 0.00000 0.01164 0.01012 2.45461 A28 2.07839 0.00094 0.00000 -0.00420 -0.00396 2.07443 A29 2.03572 -0.00401 0.00000 0.00555 0.00529 2.04100 A30 2.00099 0.00084 0.00000 -0.01238 -0.01267 1.98832 D1 0.71484 0.00738 0.00000 0.03536 0.03479 0.74962 D2 -2.02251 0.00422 0.00000 -0.00970 -0.01029 -2.03281 D3 3.12694 0.00885 0.00000 0.01583 0.01565 -3.14059 D4 0.38959 0.00570 0.00000 -0.02923 -0.02943 0.36016 D5 -0.69043 -0.00161 0.00000 0.04533 0.04504 -0.64539 D6 2.85540 -0.00476 0.00000 0.00026 -0.00004 2.85537 D7 3.08629 0.00331 0.00000 0.00760 0.00793 3.09421 D8 1.01817 0.00161 0.00000 0.00682 0.00717 1.02534 D9 -1.62840 0.00540 0.00000 0.08257 0.08283 -1.54557 D10 1.42061 -0.00199 0.00000 0.00241 0.00243 1.42305 D11 -0.64751 -0.00368 0.00000 0.00163 0.00168 -0.64583 D12 2.98912 0.00010 0.00000 0.07738 0.07733 3.06645 D13 -1.12929 0.00090 0.00000 0.01760 0.01782 -1.11147 D14 3.08578 -0.00079 0.00000 0.01682 0.01707 3.10284 D15 0.43922 0.00299 0.00000 0.09257 0.09272 0.53194 D16 -0.73032 -0.00118 0.00000 -0.03564 -0.03584 -0.76616 D17 -3.10589 -0.00069 0.00000 -0.03508 -0.03557 -3.14146 D18 0.67895 0.00102 0.00000 -0.03008 -0.03057 0.64838 D19 2.00436 0.00154 0.00000 0.01013 0.00998 2.01434 D20 -0.37121 0.00203 0.00000 0.01069 0.01026 -0.36095 D21 -2.86955 0.00375 0.00000 0.01569 0.01525 -2.85430 D22 3.09508 0.00149 0.00000 0.03501 0.03519 3.13027 D23 -1.11567 0.00016 0.00000 0.05833 0.05835 -1.05732 D24 1.46473 -0.00411 0.00000 0.00144 0.00169 1.46642 D25 -1.62030 0.00502 0.00000 0.10235 0.10236 -1.51795 D26 0.45212 0.00369 0.00000 0.12568 0.12552 0.57764 D27 3.03253 -0.00058 0.00000 0.06878 0.06886 3.10139 D28 1.02605 0.00146 0.00000 0.03864 0.03895 1.06500 D29 3.09847 0.00013 0.00000 0.06196 0.06212 -3.12260 D30 -0.60430 -0.00414 0.00000 0.00507 0.00545 -0.59885 D31 0.72782 0.00490 0.00000 -0.00190 -0.00204 0.72578 D32 -2.03964 0.00416 0.00000 0.01033 0.01013 -2.02950 D33 -0.67071 -0.00357 0.00000 0.00586 0.00574 -0.66497 D34 2.84501 -0.00430 0.00000 0.01809 0.01792 2.86293 D35 -3.13609 0.00597 0.00000 -0.04143 -0.04159 3.10550 D36 0.37964 0.00523 0.00000 -0.02920 -0.02942 0.35022 D37 -0.75957 0.00257 0.00000 0.01090 0.01140 -0.74817 D38 0.66342 0.00326 0.00000 0.02202 0.02177 0.68519 D39 -3.09990 -0.00016 0.00000 -0.00040 -0.00101 -3.10092 D40 2.00952 0.00244 0.00000 -0.00362 -0.00318 2.00634 D41 -2.85067 0.00313 0.00000 0.00750 0.00719 -2.84349 D42 -0.33081 -0.00029 0.00000 -0.01492 -0.01560 -0.34640 Item Value Threshold Converged? Maximum Force 0.020846 0.000450 NO RMS Force 0.005653 0.000300 NO Maximum Displacement 0.136017 0.001800 NO RMS Displacement 0.049361 0.001200 NO Predicted change in Energy=-3.397753D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.960851 1.730824 0.986909 2 6 0 -4.602530 2.332243 -0.218756 3 6 0 -3.635096 1.749394 -1.040406 4 6 0 -3.318207 2.001095 2.080414 5 6 0 -2.341346 1.403181 1.293892 6 6 0 -1.977439 1.951328 0.068770 7 1 0 -5.711635 2.210133 1.592783 8 1 0 -4.815696 3.379962 -0.341705 9 1 0 -2.140654 0.357646 1.456199 10 1 0 -1.906759 3.019867 -0.020827 11 1 0 -1.241837 1.415536 -0.505995 12 1 0 -5.003675 0.657690 1.025085 13 1 0 -3.392754 2.252158 -1.961433 14 1 0 -3.609901 0.677268 -1.111461 15 1 0 -3.365820 3.073918 2.132128 16 1 0 -3.582519 1.513373 3.002753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394176 0.000000 3 C 2.422391 1.396693 0.000000 4 C 1.991753 2.654304 3.146950 0.000000 5 C 2.657705 2.874754 2.691208 1.389379 0.000000 6 C 3.129273 2.668121 2.004713 2.418025 1.390618 7 H 1.077264 2.127604 3.384964 2.451527 3.478413 8 H 2.122721 1.076230 2.130904 3.163923 3.564443 9 H 3.171649 3.572861 3.225423 2.115939 1.076923 10 H 3.464772 2.789118 2.375035 2.728607 2.128621 11 H 4.019855 3.495299 2.474822 3.368041 2.109187 12 H 1.074666 2.124190 2.707597 2.399846 2.777770 13 H 3.379858 2.122945 1.076936 4.050323 3.524679 14 H 2.708912 2.126306 1.074773 3.467805 2.814589 15 H 2.378981 2.757932 3.448456 1.075123 2.131560 16 H 2.451675 3.476937 4.050384 1.076310 2.114913 6 7 8 9 10 6 C 0.000000 7 H 4.041512 0.000000 8 H 3.203933 2.431759 0.000000 9 H 2.119297 4.025204 4.418450 0.000000 10 H 1.074616 4.211471 2.948652 3.053479 0.000000 11 H 1.076354 5.001535 4.081474 2.403582 1.803160 12 H 3.427264 1.798212 3.051920 2.910803 4.032952 13 H 2.493058 4.243987 2.433151 4.103308 2.561934 14 H 2.383508 3.752319 3.057944 2.975521 3.094826 15 H 2.728600 2.557316 2.883688 3.055494 2.601345 16 H 3.372884 2.647003 4.023715 2.409670 3.770907 11 12 13 14 15 11 H 0.000000 12 H 4.131581 0.000000 13 H 2.728494 3.749225 0.000000 14 H 2.553303 2.551043 1.802744 0.000000 15 H 3.771104 3.121901 4.175315 4.040344 0.000000 16 H 4.218967 2.581288 5.022445 4.198403 1.800068 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.846244 1.283707 -0.274247 2 6 0 1.400132 0.130157 0.279158 3 6 0 1.082156 -1.126925 -0.239868 4 6 0 -1.063185 1.118729 0.267920 5 6 0 -1.412302 -0.117087 -0.262411 6 6 0 -0.858009 -1.290385 0.237538 7 1 0 1.116437 2.234986 0.153024 8 1 0 1.785488 0.187940 1.282370 9 1 0 -1.812130 -0.136294 -1.262177 10 1 0 -0.709673 -1.383200 1.297812 11 1 0 -1.143558 -2.209012 -0.245290 12 1 0 0.707650 1.318878 -1.339358 13 1 0 1.535493 -1.987698 0.222026 14 1 0 0.958909 -1.219509 -1.303530 15 1 0 -0.910534 1.210201 1.328212 16 1 0 -1.498294 1.994533 -0.181624 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5821868 4.0632837 2.4765220 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.8703492358 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.16D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Computational\Tutorial\Chair Boat\boat_ts_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.823982 -0.003635 0.002507 0.566598 Ang= -69.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724663. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.618484172 A.U. after 14 cycles NFock= 14 Conv=0.17D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002202256 0.001420228 -0.003885062 2 6 0.002663759 -0.002949056 -0.000892489 3 6 -0.009378116 0.000879439 0.003510869 4 6 0.000108531 0.000241759 0.003380882 5 6 -0.002110179 -0.002539533 -0.003982008 6 6 0.005292244 0.001260715 0.002598653 7 1 0.001700929 0.000204178 0.001076134 8 1 0.000155448 -0.000390993 -0.000826318 9 1 0.000613910 0.000735263 0.000210295 10 1 -0.000128109 -0.000222497 -0.000306472 11 1 -0.001156816 0.001335149 -0.003430099 12 1 0.001572621 -0.000098666 0.001393513 13 1 0.004195517 -0.000205834 0.001498353 14 1 0.000860190 0.000158333 -0.000069085 15 1 -0.000022929 -0.000550917 -0.000560057 16 1 -0.002164744 0.000722433 0.000282891 ------------------------------------------------------------------- Cartesian Forces: Max 0.009378116 RMS 0.002354776 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005300033 RMS 0.001225821 Search for a saddle point. Step number 26 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.16835 -0.00464 0.01254 0.01630 0.02081 Eigenvalues --- 0.02179 0.02388 0.02526 0.02977 0.03325 Eigenvalues --- 0.03998 0.04345 0.04933 0.06341 0.08171 Eigenvalues --- 0.09052 0.09108 0.09803 0.11245 0.11978 Eigenvalues --- 0.12671 0.12870 0.14952 0.15071 0.15441 Eigenvalues --- 0.16561 0.18825 0.28781 0.36031 0.36035 Eigenvalues --- 0.36042 0.36056 0.36062 0.36065 0.36081 Eigenvalues --- 0.36098 0.36379 0.36413 0.44085 0.45239 Eigenvalues --- 0.47205 0.585361000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D4 D3 A16 A10 A1 1 0.26217 0.25003 0.24873 -0.24701 0.21878 A25 D27 D2 D17 D36 1 -0.20682 -0.20286 0.19383 0.18773 0.18760 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03393 0.14096 0.00061 -0.16835 2 R2 -0.65852 -0.09442 0.00464 -0.00464 3 R3 0.00173 0.00529 -0.00031 0.01254 4 R4 0.00144 0.00785 0.00077 0.01630 5 R5 -0.03322 -0.15656 -0.00055 0.02081 6 R6 0.00000 0.00241 -0.00033 0.02179 7 R7 0.66059 -0.03454 0.00040 0.02388 8 R8 -0.00172 -0.00300 -0.00096 0.02526 9 R9 -0.00142 -0.00610 -0.00111 0.02977 10 R10 -0.03268 0.14016 0.00053 0.03325 11 R11 -0.00143 0.00725 -0.00083 0.03998 12 R12 -0.00172 0.00371 0.00128 0.04345 13 R13 0.03185 -0.15714 -0.00006 0.04933 14 R14 0.00000 -0.00042 -0.00320 0.06341 15 R15 0.00144 -0.00486 0.00118 0.08171 16 R16 0.00173 -0.00310 0.00038 0.09052 17 A1 0.07300 0.21878 -0.00089 0.09108 18 A2 -0.00649 -0.15238 0.00058 0.09803 19 A3 -0.01464 0.00463 -0.00119 0.11245 20 A4 -0.01540 -0.00764 0.00071 0.11978 21 A5 0.00973 0.05376 0.00087 0.12671 22 A6 -0.01545 -0.02244 0.00145 0.12870 23 A7 -0.00077 -0.01493 -0.00057 0.14952 24 A8 0.00944 -0.00473 0.00080 0.15071 25 A9 -0.00848 0.01471 0.00298 0.15441 26 A10 -0.07255 -0.24701 0.00105 0.16561 27 A11 0.00582 0.03935 -0.00012 0.18825 28 A12 0.01532 0.05673 0.00261 0.28781 29 A13 0.01391 -0.04862 -0.00012 0.36031 30 A14 -0.01010 0.04743 -0.00025 0.36035 31 A15 0.01537 0.04048 -0.00043 0.36042 32 A16 -0.07228 0.24873 0.00013 0.36056 33 A17 -0.00819 0.04146 0.00022 0.36062 34 A18 0.01417 -0.03370 0.00065 0.36065 35 A19 0.01558 0.00315 0.00040 0.36081 36 A20 0.00427 -0.13172 -0.00021 0.36098 37 A21 0.01560 -0.02081 0.00013 0.36379 38 A22 0.00060 -0.05512 -0.00070 0.36413 39 A23 -0.01049 0.00545 0.00114 0.44085 40 A24 0.00998 0.03633 0.00252 0.45239 41 A25 0.07306 -0.20682 0.00771 0.47205 42 A26 0.00931 0.00052 0.00060 0.58536 43 A27 -0.01387 -0.00406 0.000001000.00000 44 A28 -0.01673 0.02192 0.000001000.00000 45 A29 -0.00378 0.08316 0.000001000.00000 46 A30 -0.01563 0.01854 0.000001000.00000 47 D1 0.06155 0.18169 0.000001000.00000 48 D2 0.06264 0.19383 0.000001000.00000 49 D3 0.05416 0.25003 0.000001000.00000 50 D4 0.05525 0.26217 0.000001000.00000 51 D5 -0.00998 -0.03051 0.000001000.00000 52 D6 -0.00890 -0.01837 0.000001000.00000 53 D7 0.00074 0.08682 0.000001000.00000 54 D8 0.03862 0.02706 0.000001000.00000 55 D9 0.08795 -0.01542 0.000001000.00000 56 D10 -0.08823 0.06935 0.000001000.00000 57 D11 -0.05035 0.00959 0.000001000.00000 58 D12 -0.00102 -0.03289 0.000001000.00000 59 D13 -0.03836 0.01179 0.000001000.00000 60 D14 -0.00047 -0.04797 0.000001000.00000 61 D15 0.04886 -0.09045 0.000001000.00000 62 D16 0.06043 0.09491 0.000001000.00000 63 D17 0.05166 0.18773 0.000001000.00000 64 D18 -0.01143 -0.04212 0.000001000.00000 65 D19 0.06296 0.07875 0.000001000.00000 66 D20 0.05419 0.17157 0.000001000.00000 67 D21 -0.00890 -0.05829 0.000001000.00000 68 D22 -0.00061 0.10704 0.000001000.00000 69 D23 0.03870 0.03103 0.000001000.00000 70 D24 0.08822 0.00808 0.000001000.00000 71 D25 -0.08859 -0.10390 0.000001000.00000 72 D26 -0.04928 -0.17991 0.000001000.00000 73 D27 0.00024 -0.20286 0.000001000.00000 74 D28 -0.03950 0.02347 0.000001000.00000 75 D29 -0.00019 -0.05254 0.000001000.00000 76 D30 0.04933 -0.07550 0.000001000.00000 77 D31 -0.05935 0.12472 0.000001000.00000 78 D32 -0.06173 0.15446 0.000001000.00000 79 D33 0.01228 -0.09847 0.000001000.00000 80 D34 0.00991 -0.06873 0.000001000.00000 81 D35 -0.05204 0.15786 0.000001000.00000 82 D36 -0.05441 0.18760 0.000001000.00000 83 D37 -0.06051 0.12806 0.000001000.00000 84 D38 0.01108 -0.02016 0.000001000.00000 85 D39 -0.05181 0.18309 0.000001000.00000 86 D40 -0.06251 0.09160 0.000001000.00000 87 D41 0.00908 -0.05662 0.000001000.00000 88 D42 -0.05381 0.14663 0.000001000.00000 RFO step: Lambda0=2.189571876D-06 Lambda=-7.68117404D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.933 Iteration 1 RMS(Cart)= 0.09405922 RMS(Int)= 0.02603717 Iteration 2 RMS(Cart)= 0.02207790 RMS(Int)= 0.00286259 Iteration 3 RMS(Cart)= 0.00060873 RMS(Int)= 0.00280457 Iteration 4 RMS(Cart)= 0.00000176 RMS(Int)= 0.00280457 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00280457 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63461 -0.00151 0.00000 -0.02125 -0.02034 2.61427 R2 5.91347 -0.00063 0.00000 0.00406 0.00484 5.91831 R3 2.03573 -0.00049 0.00000 -0.00548 -0.00548 2.03025 R4 2.03082 0.00009 0.00000 -0.00063 -0.00063 2.03019 R5 2.63937 -0.00429 0.00000 -0.05805 -0.05777 2.58160 R6 2.03378 -0.00032 0.00000 -0.00265 -0.00265 2.03113 R7 5.94687 -0.00252 0.00000 0.02481 0.02302 5.96990 R8 2.03511 -0.00043 0.00000 -0.00817 -0.00817 2.02694 R9 2.03103 -0.00013 0.00000 -0.00259 -0.00259 2.02843 R10 2.62555 0.00530 0.00000 0.03397 0.03428 2.65983 R11 2.03169 -0.00058 0.00000 -0.00679 -0.00679 2.02490 R12 2.03393 0.00045 0.00000 0.00242 0.00242 2.03635 R13 2.62789 0.00367 0.00000 0.00902 0.00981 2.63770 R14 2.03509 -0.00057 0.00000 -0.00590 -0.00590 2.02919 R15 2.03073 -0.00020 0.00000 -0.00154 -0.00154 2.02919 R16 2.03401 0.00038 0.00000 -0.00001 -0.00001 2.03401 A1 1.01318 -0.00075 0.00000 -0.02221 -0.01902 0.99416 A2 2.06412 0.00093 0.00000 -0.00761 -0.01126 2.05286 A3 2.06204 -0.00014 0.00000 0.03566 0.03497 2.09701 A4 2.49496 -0.00091 0.00000 -0.06536 -0.06584 2.42912 A5 1.68986 -0.00006 0.00000 0.02293 0.02188 1.71174 A6 1.97855 0.00035 0.00000 0.02147 0.02129 1.99984 A7 2.10220 -0.00101 0.00000 -0.01357 -0.01195 2.09025 A8 2.05764 0.00097 0.00000 0.02904 0.02836 2.08600 A9 2.06717 -0.00010 0.00000 -0.00850 -0.00949 2.05768 A10 0.99199 -0.00035 0.00000 0.01585 0.01871 1.01069 A11 2.05349 0.00053 0.00000 0.06257 0.06141 2.11490 A12 2.06168 0.00043 0.00000 0.03238 0.02739 2.08907 A13 2.47856 -0.00118 0.00000 -0.02838 -0.03380 2.44476 A14 1.71428 0.00017 0.00000 -0.10256 -0.10709 1.60719 A15 1.98655 0.00023 0.00000 0.03152 0.01587 2.00242 A16 1.01806 -0.00167 0.00000 -0.05234 -0.05079 0.96727 A17 1.69416 0.00063 0.00000 0.06881 0.06632 1.76048 A18 2.47975 -0.00063 0.00000 -0.11375 -0.10945 2.37029 A19 2.08036 -0.00103 0.00000 -0.01207 -0.01200 2.06836 A20 2.05191 0.00201 0.00000 0.07163 0.07156 2.12347 A21 1.98240 -0.00025 0.00000 -0.00064 -0.00455 1.97784 A22 2.10957 0.00099 0.00000 -0.00131 -0.00161 2.10796 A23 2.05275 -0.00026 0.00000 0.01202 0.01226 2.06501 A24 2.05635 -0.00032 0.00000 0.00515 0.00427 2.06062 A25 1.00540 -0.00186 0.00000 -0.01267 -0.01113 0.99427 A26 1.72869 0.00070 0.00000 -0.09905 -0.10087 1.62782 A27 2.45461 -0.00033 0.00000 0.01839 0.01194 2.46655 A28 2.07443 0.00016 0.00000 -0.00437 -0.00959 2.06484 A29 2.04100 0.00170 0.00000 0.11916 0.11550 2.15650 A30 1.98832 -0.00071 0.00000 -0.00962 -0.01824 1.97008 D1 0.74962 0.00024 0.00000 0.08138 0.08127 0.83090 D2 -2.03281 0.00067 0.00000 0.06147 0.06093 -1.97188 D3 -3.14059 -0.00124 0.00000 0.00389 0.00485 -3.13575 D4 0.36016 -0.00081 0.00000 -0.01602 -0.01550 0.34467 D5 -0.64539 0.00071 0.00000 0.09097 0.09052 -0.55487 D6 2.85537 0.00115 0.00000 0.07106 0.07018 2.92554 D7 3.09421 0.00061 0.00000 0.15846 0.16001 -3.02896 D8 1.02534 0.00056 0.00000 0.09865 0.10017 1.12551 D9 -1.54557 0.00144 0.00000 0.33238 0.33269 -1.21288 D10 1.42305 -0.00049 0.00000 0.16756 0.16713 1.59018 D11 -0.64583 -0.00054 0.00000 0.10775 0.10730 -0.53853 D12 3.06645 0.00034 0.00000 0.34147 0.33982 -2.87692 D13 -1.11147 0.00065 0.00000 0.19096 0.19183 -0.91964 D14 3.10284 0.00060 0.00000 0.13115 0.13199 -3.04835 D15 0.53194 0.00148 0.00000 0.36487 0.36451 0.89644 D16 -0.76616 0.00031 0.00000 0.02211 0.02272 -0.74345 D17 -3.14146 0.00195 0.00000 0.07975 0.08140 -3.06005 D18 0.64838 0.00000 0.00000 -0.13102 -0.13431 0.51408 D19 2.01434 0.00009 0.00000 0.04967 0.05040 2.06474 D20 -0.36095 0.00174 0.00000 0.10732 0.10909 -0.25186 D21 -2.85430 -0.00022 0.00000 -0.10345 -0.10662 -2.96092 D22 3.13027 0.00100 0.00000 0.10254 0.10417 -3.04874 D23 -1.05732 -0.00027 0.00000 0.05521 0.05504 -1.00228 D24 1.46642 -0.00067 0.00000 -0.01176 -0.00991 1.45651 D25 -1.51795 0.00215 0.00000 0.24624 0.24415 -1.27380 D26 0.57764 0.00088 0.00000 0.19890 0.19502 0.77266 D27 3.10139 0.00048 0.00000 0.13193 0.13006 -3.05173 D28 1.06500 0.00054 0.00000 -0.00179 0.00150 1.06650 D29 -3.12260 -0.00074 0.00000 -0.04912 -0.04762 3.11297 D30 -0.59885 -0.00114 0.00000 -0.11609 -0.11258 -0.71143 D31 0.72578 0.00174 0.00000 0.13103 0.13100 0.85678 D32 -2.02950 0.00063 0.00000 0.08435 0.08420 -1.94530 D33 -0.66497 0.00127 0.00000 0.06442 0.06501 -0.59997 D34 2.86293 0.00017 0.00000 0.01774 0.01820 2.88113 D35 3.10550 0.00013 0.00000 -0.03376 -0.03691 3.06859 D36 0.35022 -0.00098 0.00000 -0.08043 -0.08372 0.26650 D37 -0.74817 -0.00095 0.00000 -0.03185 -0.03287 -0.78104 D38 0.68519 -0.00132 0.00000 -0.17041 -0.17193 0.51326 D39 -3.10092 0.00026 0.00000 -0.00619 -0.00707 -3.10799 D40 2.00634 0.00017 0.00000 0.01638 0.01553 2.02188 D41 -2.84349 -0.00020 0.00000 -0.12217 -0.12352 -2.96701 D42 -0.34640 0.00138 0.00000 0.04204 0.04133 -0.30507 Item Value Threshold Converged? Maximum Force 0.005300 0.000450 NO RMS Force 0.001226 0.000300 NO Maximum Displacement 0.390073 0.001800 NO RMS Displacement 0.103843 0.001200 NO Predicted change in Energy=-6.667075D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.957578 1.788409 0.979553 2 6 0 -4.579190 2.325364 -0.237958 3 6 0 -3.671510 1.665799 -1.017306 4 6 0 -3.310141 1.945850 2.108571 5 6 0 -2.359645 1.373266 1.242647 6 6 0 -1.968966 2.031371 0.075362 7 1 0 -5.677645 2.333032 1.561914 8 1 0 -4.740080 3.370837 -0.428620 9 1 0 -2.178512 0.317122 1.311923 10 1 0 -1.995953 3.104759 0.062625 11 1 0 -1.269377 1.621954 -0.632794 12 1 0 -4.988706 0.722860 1.113068 13 1 0 -3.306271 2.096133 -1.929398 14 1 0 -3.606924 0.595463 -0.968351 15 1 0 -3.324888 3.011575 2.218982 16 1 0 -3.671332 1.421822 2.978133 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383413 0.000000 3 C 2.378330 1.366123 0.000000 4 C 2.003377 2.694571 3.159134 0.000000 5 C 2.644015 2.832854 2.629440 1.407522 0.000000 6 C 3.131836 2.645349 2.055778 2.437212 1.395811 7 H 1.074363 2.108602 3.334990 2.460452 3.468747 8 H 2.129398 1.074826 2.096556 3.242322 3.528440 9 H 3.162019 3.492624 3.077870 2.137285 1.073801 10 H 3.368198 2.714944 2.458526 2.693707 2.126686 11 H 4.028672 3.406691 2.433107 3.432886 2.183532 12 H 1.074333 2.135648 2.676310 2.303110 2.711417 13 H 3.359093 2.129281 1.072612 4.040766 3.388290 14 H 2.653624 2.114553 1.073401 3.373288 2.655032 15 H 2.387047 2.842659 3.522047 1.071530 2.137516 16 H 2.404815 3.461767 4.002881 1.077591 2.175957 6 7 8 9 10 6 C 0.000000 7 H 4.006886 0.000000 8 H 3.118852 2.432754 0.000000 9 H 2.124062 4.046026 4.349287 0.000000 10 H 1.073803 4.049480 2.800420 3.060228 0.000000 11 H 1.076352 4.975460 3.891794 2.512177 1.791712 12 H 3.450778 1.807970 3.074150 2.846289 3.966541 13 H 2.410735 4.227149 2.435777 3.865602 2.588902 14 H 2.415384 3.702604 3.045990 2.705085 3.155109 15 H 2.719269 2.535276 3.023513 3.065454 2.534685 16 H 3.419894 2.619403 4.067781 2.495021 3.760234 11 12 13 14 15 11 H 0.000000 12 H 4.205926 0.000000 13 H 2.460684 3.738056 0.000000 14 H 2.574958 2.501571 1.807212 0.000000 15 H 3.780052 3.038018 4.248227 4.009518 0.000000 16 H 4.341455 2.387989 4.967073 4.032586 1.795452 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.686452 1.377017 -0.203744 2 6 0 1.364916 0.276895 0.289459 3 6 0 1.214640 -0.939279 -0.314387 4 6 0 -1.233526 0.986202 0.213946 5 6 0 -1.340314 -0.317931 -0.304659 6 6 0 -0.690872 -1.387748 0.313407 7 1 0 0.834047 2.317571 0.294081 8 1 0 1.744273 0.295674 1.294937 9 1 0 -1.648140 -0.436065 -1.326586 10 1 0 -0.527264 -1.340262 1.373610 11 1 0 -0.717311 -2.396483 -0.061141 12 1 0 0.477428 1.455532 -1.254618 13 1 0 1.670245 -1.821123 0.092149 14 1 0 0.999671 -0.988431 -1.364893 15 1 0 -1.167362 1.110333 1.276204 16 1 0 -1.673368 1.832320 -0.287874 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5753861 4.0974675 2.5086175 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.5152347012 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.03D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Computational\Tutorial\Chair Boat\boat_ts_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997890 -0.001729 0.004301 -0.064763 Ang= -7.45 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724691. 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) = -231.614727701 A.U. after 14 cycles NFock= 14 Conv=0.31D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000316880 -0.000214458 0.015376786 2 6 -0.006159157 0.003678428 -0.007754048 3 6 0.009799450 0.000090011 -0.008213180 4 6 -0.003034046 -0.000485899 -0.016822601 5 6 0.010701234 0.009192796 0.001389516 6 6 -0.004975847 -0.006443642 0.016508362 7 1 -0.000783964 -0.001606351 0.003401491 8 1 -0.002710986 0.000206111 0.001465476 9 1 0.000424702 -0.001347660 0.000580426 10 1 -0.001832840 0.000559718 -0.000681572 11 1 0.000973663 -0.005079102 0.006468471 12 1 -0.006891675 0.000221470 -0.005673808 13 1 -0.004221294 0.000160867 -0.003851735 14 1 -0.000566519 0.000377677 -0.001802084 15 1 0.002126252 0.002574352 0.000732659 16 1 0.006834145 -0.001884319 -0.001124158 ------------------------------------------------------------------- Cartesian Forces: Max 0.016822601 RMS 0.005814088 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027735507 RMS 0.005225461 Search for a saddle point. Step number 27 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 18 19 23 24 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.15620 -0.00556 0.00946 0.01657 0.02158 Eigenvalues --- 0.02227 0.02463 0.02489 0.03017 0.03253 Eigenvalues --- 0.03890 0.04432 0.05170 0.05726 0.07631 Eigenvalues --- 0.08242 0.09216 0.09917 0.11374 0.12113 Eigenvalues --- 0.12806 0.12945 0.15118 0.15236 0.15676 Eigenvalues --- 0.16596 0.18301 0.28665 0.36032 0.36038 Eigenvalues --- 0.36042 0.36056 0.36061 0.36071 0.36087 Eigenvalues --- 0.36112 0.36379 0.36415 0.44003 0.45151 Eigenvalues --- 0.48977 0.576491000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: A10 A16 D4 D3 D17 1 0.24460 -0.23938 -0.23856 -0.23436 -0.22432 A1 D20 A25 D39 D27 1 -0.21939 -0.21702 0.20587 -0.20423 0.20321 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03018 -0.13894 -0.01237 -0.15620 2 R2 -0.65597 0.06865 -0.00121 -0.00556 3 R3 0.00174 -0.00466 -0.00528 0.00946 4 R4 0.00145 -0.00660 -0.00233 0.01657 5 R5 -0.03299 0.15132 0.00094 0.02158 6 R6 0.00001 -0.00160 0.00156 0.02227 7 R7 0.65872 0.03829 -0.00085 0.02463 8 R8 -0.00170 0.00186 0.00122 0.02489 9 R9 -0.00141 0.00840 0.00112 0.03017 10 R10 -0.03079 -0.12477 -0.00185 0.03253 11 R11 -0.00140 -0.00840 -0.00128 0.03890 12 R12 -0.00171 -0.00168 0.00088 0.04432 13 R13 0.03515 0.16151 0.00164 0.05170 14 R14 0.00001 0.00128 0.00077 0.05726 15 R15 0.00145 0.00501 -0.00137 0.07631 16 R16 0.00173 0.00377 -0.00009 0.08242 17 A1 0.07190 -0.21939 -0.00131 0.09216 18 A2 -0.00167 0.13285 -0.00201 0.09917 19 A3 -0.01323 -0.01725 -0.00192 0.11374 20 A4 -0.01782 0.01566 -0.00176 0.12113 21 A5 0.01028 -0.03284 -0.00033 0.12806 22 A6 -0.01550 0.01118 0.00213 0.12945 23 A7 0.00368 0.01151 0.00107 0.15118 24 A8 0.00519 0.00377 -0.00151 0.15236 25 A9 -0.00881 -0.01324 0.01132 0.15676 26 A10 -0.07232 0.24460 -0.00409 0.16596 27 A11 -0.00198 -0.04096 0.01193 0.18301 28 A12 0.00936 -0.04188 -0.00977 0.28665 29 A13 0.02119 0.04839 0.00015 0.36032 30 A14 -0.00641 -0.05313 -0.00048 0.36038 31 A15 0.01607 -0.02210 0.00062 0.36042 32 A16 -0.07304 -0.23938 0.00009 0.36056 33 A17 -0.01207 -0.03441 0.00001 0.36061 34 A18 0.02144 0.05253 -0.00120 0.36071 35 A19 0.01530 -0.00152 -0.00201 0.36087 36 A20 -0.00394 0.09033 0.00292 0.36112 37 A21 0.01622 0.01541 -0.00068 0.36379 38 A22 -0.00308 0.06472 0.00159 0.36415 39 A23 -0.00489 -0.01125 -0.00555 0.44003 40 A24 0.00831 -0.04549 -0.00233 0.45151 41 A25 0.07270 0.20587 -0.03632 0.48977 42 A26 0.00878 0.01068 -0.02051 0.57649 43 A27 -0.02330 -0.00487 0.000001000.00000 44 A28 -0.00969 -0.00661 0.000001000.00000 45 A29 -0.00017 -0.08643 0.000001000.00000 46 A30 -0.01588 -0.00917 0.000001000.00000 47 D1 0.06640 -0.17524 0.000001000.00000 48 D2 0.06790 -0.17943 0.000001000.00000 49 D3 0.05375 -0.23436 0.000001000.00000 50 D4 0.05525 -0.23856 0.000001000.00000 51 D5 -0.00932 0.01346 0.000001000.00000 52 D6 -0.00782 0.00926 0.000001000.00000 53 D7 -0.00289 -0.09836 0.000001000.00000 54 D8 0.04015 -0.01268 0.000001000.00000 55 D9 0.08696 -0.00673 0.000001000.00000 56 D10 -0.08911 -0.06382 0.000001000.00000 57 D11 -0.04607 0.02186 0.000001000.00000 58 D12 0.00074 0.02781 0.000001000.00000 59 D13 -0.04191 -0.04822 0.000001000.00000 60 D14 0.00113 0.03747 0.000001000.00000 61 D15 0.04793 0.04342 0.000001000.00000 62 D16 0.06446 -0.09413 0.000001000.00000 63 D17 0.05601 -0.22432 0.000001000.00000 64 D18 -0.01063 0.06168 0.000001000.00000 65 D19 0.06562 -0.08684 0.000001000.00000 66 D20 0.05717 -0.21702 0.000001000.00000 67 D21 -0.00947 0.06898 0.000001000.00000 68 D22 0.00536 -0.08437 0.000001000.00000 69 D23 0.04239 -0.02965 0.000001000.00000 70 D24 0.08798 0.02133 0.000001000.00000 71 D25 -0.08500 0.09751 0.000001000.00000 72 D26 -0.04797 0.15223 0.000001000.00000 73 D27 -0.00238 0.20321 0.000001000.00000 74 D28 -0.03860 0.02214 0.000001000.00000 75 D29 -0.00157 0.07687 0.000001000.00000 76 D30 0.04402 0.12784 0.000001000.00000 77 D31 -0.06337 -0.14102 0.000001000.00000 78 D32 -0.06608 -0.15819 0.000001000.00000 79 D33 0.01039 0.05461 0.000001000.00000 80 D34 0.00767 0.03744 0.000001000.00000 81 D35 -0.05382 -0.17305 0.000001000.00000 82 D36 -0.05653 -0.19022 0.000001000.00000 83 D37 -0.06628 -0.12556 0.000001000.00000 84 D38 0.00821 0.04817 0.000001000.00000 85 D39 -0.05938 -0.20423 0.000001000.00000 86 D40 -0.06607 -0.10203 0.000001000.00000 87 D41 0.00842 0.07171 0.000001000.00000 88 D42 -0.05917 -0.18070 0.000001000.00000 RFO step: Lambda0=9.740734455D-04 Lambda=-8.32978519D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.866 Iteration 1 RMS(Cart)= 0.09190806 RMS(Int)= 0.00412233 Iteration 2 RMS(Cart)= 0.00471068 RMS(Int)= 0.00148931 Iteration 3 RMS(Cart)= 0.00001316 RMS(Int)= 0.00148926 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00148926 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61427 0.01175 0.00000 0.00131 0.00151 2.61578 R2 5.91831 0.00889 0.00000 0.08362 0.08274 6.00106 R3 2.03025 0.00155 0.00000 0.00109 0.00109 2.03134 R4 2.03019 -0.00073 0.00000 -0.00482 -0.00482 2.02537 R5 2.58160 0.00833 0.00000 0.06331 0.06541 2.64701 R6 2.03113 0.00035 0.00000 0.00157 0.00157 2.03270 R7 5.96990 0.00778 0.00000 0.05312 0.05200 6.02189 R8 2.02694 0.00190 0.00000 0.00729 0.00729 2.03424 R9 2.02843 -0.00049 0.00000 -0.00042 -0.00042 2.02801 R10 2.65983 -0.01752 0.00000 -0.07997 -0.07775 2.58208 R11 2.02490 0.00261 0.00000 0.00629 0.00629 2.03119 R12 2.03635 -0.00228 0.00000 -0.01123 -0.01123 2.02512 R13 2.63770 -0.02774 0.00000 -0.03656 -0.03647 2.60123 R14 2.02919 0.00143 0.00000 0.00519 0.00519 2.03438 R15 2.02919 0.00061 0.00000 0.00306 0.00306 2.03225 R16 2.03401 -0.00169 0.00000 -0.00502 -0.00502 2.02899 A1 0.99416 0.00970 0.00000 0.02147 0.01929 1.01345 A2 2.05286 -0.00508 0.00000 0.07006 0.06877 2.12163 A3 2.09701 -0.00021 0.00000 -0.00538 -0.00703 2.08998 A4 2.42912 -0.00154 0.00000 0.02345 0.01827 2.44739 A5 1.71174 0.00011 0.00000 -0.10184 -0.10153 1.61021 A6 1.99984 0.00076 0.00000 -0.00220 -0.00704 1.99279 A7 2.09025 0.00352 0.00000 0.03819 0.03991 2.13016 A8 2.08600 -0.00394 0.00000 -0.02225 -0.02485 2.06114 A9 2.05768 0.00082 0.00000 0.00353 0.00242 2.06010 A10 1.01069 -0.00120 0.00000 0.00959 0.01285 1.02354 A11 2.11490 0.00138 0.00000 -0.00196 -0.00331 2.11159 A12 2.08907 -0.00091 0.00000 0.01570 0.01435 2.10342 A13 2.44476 0.00235 0.00000 -0.03410 -0.03328 2.41148 A14 1.60719 0.00099 0.00000 0.06696 0.06484 1.67203 A15 2.00242 -0.00158 0.00000 -0.03041 -0.02939 1.97304 A16 0.96727 0.01407 0.00000 0.03360 0.03433 1.00160 A17 1.76048 -0.00336 0.00000 -0.14211 -0.14250 1.61798 A18 2.37029 -0.00145 0.00000 0.06346 0.06175 2.43204 A19 2.06836 0.00221 0.00000 0.00342 0.00320 2.07155 A20 2.12347 -0.01042 0.00000 0.02964 0.02513 2.14860 A21 1.97784 0.00370 0.00000 0.01204 0.01145 1.98929 A22 2.10796 -0.00645 0.00000 -0.05103 -0.04978 2.05817 A23 2.06501 0.00191 0.00000 0.02809 0.02778 2.09279 A24 2.06062 0.00372 0.00000 0.02439 0.02382 2.08444 A25 0.99427 0.00483 0.00000 0.02314 0.02353 1.01780 A26 1.62782 -0.00451 0.00000 0.05007 0.05137 1.67919 A27 2.46655 0.00197 0.00000 -0.06677 -0.06794 2.39861 A28 2.06484 -0.00020 0.00000 0.00466 0.00279 2.06763 A29 2.15650 -0.00374 0.00000 -0.02345 -0.02302 2.13348 A30 1.97008 0.00270 0.00000 0.01135 0.01213 1.98221 D1 0.83090 0.00226 0.00000 -0.06313 -0.06180 0.76910 D2 -1.97188 0.00076 0.00000 -0.12856 -0.12701 -2.09889 D3 -3.13575 0.00354 0.00000 -0.06081 -0.05980 3.08764 D4 0.34467 0.00204 0.00000 -0.12623 -0.12502 0.21965 D5 -0.55487 -0.00496 0.00000 0.05893 0.06070 -0.49416 D6 2.92554 -0.00646 0.00000 -0.00650 -0.00451 2.92103 D7 -3.02896 0.00112 0.00000 -0.06387 -0.06467 -3.09363 D8 1.12551 -0.00029 0.00000 -0.02523 -0.02605 1.09946 D9 -1.21288 -0.00029 0.00000 -0.05241 -0.05237 -1.26525 D10 1.59018 -0.00216 0.00000 -0.18852 -0.18837 1.40181 D11 -0.53853 -0.00356 0.00000 -0.14988 -0.14975 -0.68828 D12 -2.87692 -0.00356 0.00000 -0.17706 -0.17608 -3.05300 D13 -0.91964 -0.00138 0.00000 -0.00667 -0.00817 -0.92781 D14 -3.04835 -0.00279 0.00000 0.03197 0.03046 -3.01790 D15 0.89644 -0.00279 0.00000 0.00479 0.00413 0.90057 D16 -0.74345 -0.00046 0.00000 -0.04879 -0.04679 -0.79023 D17 -3.06005 -0.00259 0.00000 -0.01060 -0.01100 -3.07105 D18 0.51408 0.00075 0.00000 0.04124 0.04283 0.55690 D19 2.06474 0.00009 0.00000 0.01050 0.01317 2.07791 D20 -0.25186 -0.00204 0.00000 0.04869 0.04895 -0.20291 D21 -2.96092 0.00131 0.00000 0.10053 0.10278 -2.85814 D22 -3.04874 -0.00341 0.00000 -0.18374 -0.18287 3.05158 D23 -1.00228 -0.00039 0.00000 -0.08809 -0.08766 -1.08993 D24 1.45651 -0.00107 0.00000 -0.22813 -0.22862 1.22789 D25 -1.27380 -0.00341 0.00000 -0.16303 -0.16195 -1.43575 D26 0.77266 -0.00039 0.00000 -0.06738 -0.06674 0.70593 D27 -3.05173 -0.00107 0.00000 -0.20741 -0.20770 3.02375 D28 1.06650 -0.00201 0.00000 -0.15043 -0.15118 0.91532 D29 3.11297 0.00101 0.00000 -0.05478 -0.05597 3.05700 D30 -0.71143 0.00033 0.00000 -0.19481 -0.19694 -0.90837 D31 0.85678 -0.00205 0.00000 -0.04513 -0.04540 0.81138 D32 -1.94530 -0.00009 0.00000 -0.05505 -0.05607 -2.00137 D33 -0.59997 -0.00459 0.00000 0.13059 0.13095 -0.46902 D34 2.88113 -0.00263 0.00000 0.12067 0.12029 3.00142 D35 3.06859 0.00390 0.00000 0.03036 0.03176 3.10034 D36 0.26650 0.00587 0.00000 0.02044 0.02109 0.28759 D37 -0.78104 0.00581 0.00000 -0.05511 -0.05686 -0.83789 D38 0.51326 0.00324 0.00000 0.02864 0.02843 0.54169 D39 -3.10799 0.00094 0.00000 0.01379 0.01270 -3.09528 D40 2.02188 0.00352 0.00000 -0.04447 -0.04541 1.97647 D41 -2.96701 0.00095 0.00000 0.03928 0.03988 -2.92712 D42 -0.30507 -0.00136 0.00000 0.02444 0.02416 -0.28092 Item Value Threshold Converged? Maximum Force 0.027736 0.000450 NO RMS Force 0.005225 0.000300 NO Maximum Displacement 0.285821 0.001800 NO RMS Displacement 0.094015 0.001200 NO Predicted change in Energy=-5.610510D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.018616 1.748454 0.965013 2 6 0 -4.627158 2.323757 -0.231580 3 6 0 -3.650993 1.743022 -1.051286 4 6 0 -3.237617 1.991221 2.098675 5 6 0 -2.351208 1.339087 1.288741 6 6 0 -1.963872 1.961728 0.123806 7 1 0 -5.732726 2.225442 1.611558 8 1 0 -4.891330 3.351078 -0.410071 9 1 0 -2.209802 0.276986 1.393119 10 1 0 -1.922832 3.036220 0.106060 11 1 0 -1.303906 1.495102 -0.582965 12 1 0 -4.953754 0.686036 1.090606 13 1 0 -3.313112 2.237135 -1.945980 14 1 0 -3.537505 0.676634 -1.091875 15 1 0 -3.269557 3.065208 2.069531 16 1 0 -3.622731 1.568507 3.005001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384213 0.000000 3 C 2.436366 1.400738 0.000000 4 C 2.125108 2.733403 3.186649 0.000000 5 C 2.717986 2.908763 2.707089 1.366380 0.000000 6 C 3.175622 2.711172 2.067619 2.350192 1.376511 7 H 1.074938 2.151535 3.414246 2.552980 3.510627 8 H 2.115529 1.075656 2.129656 3.298149 3.658728 9 H 3.199676 3.559849 3.193964 2.119626 1.076545 10 H 3.461217 2.816911 2.449153 2.605993 2.112463 11 H 4.032306 3.442985 2.406160 3.343137 2.150456 12 H 1.071780 2.130016 2.720681 2.380092 2.690536 13 H 3.409022 2.161802 1.076471 4.052827 3.492159 14 H 2.751958 2.154174 1.073178 3.463767 2.741073 15 H 2.452144 2.772714 3.410742 1.074857 2.105348 16 H 2.478392 3.471993 4.060137 1.071647 2.148244 6 7 8 9 10 6 C 0.000000 7 H 4.060444 0.000000 8 H 3.284102 2.462110 0.000000 9 H 2.123675 4.031772 4.460059 0.000000 10 H 1.075422 4.176024 3.029440 3.058144 0.000000 11 H 1.073695 4.996375 4.042790 2.491858 1.798019 12 H 3.391384 1.802210 3.059147 2.790718 3.959695 13 H 2.486024 4.302412 2.467926 4.026048 2.604282 14 H 2.367630 3.811345 3.074143 2.845648 3.099979 15 H 2.590043 2.642375 2.976625 3.058561 2.381118 16 H 3.347793 2.612532 4.055813 2.502510 3.667110 11 12 13 14 15 11 H 0.000000 12 H 4.095951 0.000000 13 H 2.538766 3.783975 0.000000 14 H 2.432662 2.601744 1.793046 0.000000 15 H 3.655783 3.074943 4.100235 3.971344 0.000000 16 H 4.272684 2.493048 5.005511 4.193697 1.799986 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.994485 1.234996 -0.260887 2 6 0 1.433289 0.034950 0.271455 3 6 0 1.021551 -1.201154 -0.242925 4 6 0 -1.060036 1.155127 0.276370 5 6 0 -1.414349 -0.022619 -0.318919 6 6 0 -0.983446 -1.193773 0.262033 7 1 0 1.276504 2.178383 0.170365 8 1 0 1.893064 0.050091 1.243779 9 1 0 -1.737314 -0.029141 -1.345857 10 1 0 -0.856024 -1.219817 1.329562 11 1 0 -1.185956 -2.155707 -0.169814 12 1 0 0.721710 1.289501 -1.295941 13 1 0 1.321885 -2.123456 0.223923 14 1 0 0.802616 -1.310972 -1.287779 15 1 0 -0.866915 1.161272 1.333717 16 1 0 -1.318529 2.114681 -0.124709 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6222936 3.8919254 2.4345314 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.8210456456 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.02D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Computational\Tutorial\Chair Boat\boat_ts_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995106 0.001483 -0.001666 0.098789 Ang= 11.34 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724591. 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) = -231.615410875 A.U. after 13 cycles NFock= 13 Conv=0.68D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006811771 -0.001980164 -0.007112415 2 6 -0.003645067 -0.004495567 -0.000480070 3 6 0.010718948 0.001845183 0.014631203 4 6 -0.010100031 0.007591994 0.008479034 5 6 0.001340956 -0.006287581 0.006895832 6 6 -0.003219648 0.006442889 -0.027601688 7 1 0.000228586 0.002253425 -0.002383801 8 1 0.001886038 0.000693825 0.000682988 9 1 0.000548732 0.001296471 0.000885695 10 1 0.000612972 -0.000951504 0.000090582 11 1 0.005092652 -0.001973443 0.004643117 12 1 -0.003585615 -0.001120787 -0.002453730 13 1 -0.004835061 0.001961668 0.000587823 14 1 -0.005828892 -0.000894158 -0.000410239 15 1 0.001039804 -0.001004259 0.001633395 16 1 0.002933853 -0.003377992 0.001912275 ------------------------------------------------------------------- Cartesian Forces: Max 0.027601688 RMS 0.006094752 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018771433 RMS 0.003776516 Search for a saddle point. Step number 28 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 27 28 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.15969 0.00112 0.01310 0.01668 0.02192 Eigenvalues --- 0.02243 0.02539 0.02609 0.03044 0.03286 Eigenvalues --- 0.04026 0.04636 0.05317 0.05747 0.07455 Eigenvalues --- 0.08207 0.08638 0.09777 0.11155 0.12094 Eigenvalues --- 0.12924 0.12938 0.15160 0.15465 0.15929 Eigenvalues --- 0.16537 0.18548 0.28557 0.36033 0.36038 Eigenvalues --- 0.36042 0.36056 0.36061 0.36071 0.36091 Eigenvalues --- 0.36121 0.36381 0.36417 0.44081 0.45339 Eigenvalues --- 0.50959 0.576351000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D4 D3 A10 A16 D17 1 0.25862 0.24509 -0.24034 0.22874 0.21321 A25 A1 D39 D20 D36 1 -0.20785 0.20739 0.20322 0.19786 0.18935 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03110 0.14178 -0.01421 -0.15969 2 R2 -0.65530 -0.08951 -0.00351 0.00112 3 R3 0.00172 0.00492 -0.00836 0.01310 4 R4 0.00144 0.00696 -0.00430 0.01668 5 R5 -0.02986 -0.15252 0.00135 0.02192 6 R6 0.00000 0.00143 0.00017 0.02243 7 R7 0.65663 -0.03751 -0.00067 0.02539 8 R8 -0.00172 -0.00233 0.00361 0.02609 9 R9 -0.00142 -0.00823 0.00210 0.03044 10 R10 -0.03465 0.12772 0.00019 0.03286 11 R11 -0.00142 0.00805 0.00076 0.04026 12 R12 -0.00171 0.00248 0.00251 0.04636 13 R13 0.03303 -0.15924 0.00088 0.05317 14 R14 0.00000 -0.00143 0.00101 0.05747 15 R15 0.00143 -0.00490 0.00156 0.07455 16 R16 0.00173 -0.00348 -0.00469 0.08207 17 A1 0.07347 0.20739 -0.00142 0.08638 18 A2 0.00175 -0.13440 0.00172 0.09777 19 A3 -0.01012 0.03281 0.00084 0.11155 20 A4 -0.02045 -0.01514 -0.00012 0.12094 21 A5 0.00492 0.04318 0.00455 0.12924 22 A6 -0.01580 -0.00149 -0.00092 0.12938 23 A7 -0.00036 -0.01546 -0.00007 0.15160 24 A8 0.00520 -0.00021 0.00023 0.15465 25 A9 -0.00475 0.01199 -0.00003 0.15929 26 A10 -0.07305 -0.24034 0.00255 0.16537 27 A11 -0.00390 0.04007 -0.00683 0.18548 28 A12 0.01369 0.04716 -0.00146 0.28557 29 A13 0.02057 -0.04110 -0.00046 0.36033 30 A14 -0.00638 0.03829 0.00009 0.36038 31 A15 0.01642 0.02904 0.00009 0.36042 32 A16 -0.07684 0.22874 -0.00008 0.36056 33 A17 -0.00810 0.05209 0.00007 0.36061 34 A18 0.02581 -0.06810 -0.00008 0.36071 35 A19 0.00771 0.02332 0.00085 0.36091 36 A20 0.00005 -0.09874 -0.00147 0.36121 37 A21 0.01562 -0.01201 0.00066 0.36381 38 A22 0.00031 -0.05328 -0.00056 0.36417 39 A23 -0.00608 0.00279 0.00075 0.44081 40 A24 0.00580 0.04221 -0.00552 0.45339 41 A25 0.07733 -0.20785 0.02778 0.50959 42 A26 0.01098 -0.03255 0.00321 0.57635 43 A27 -0.02603 0.02686 0.000001000.00000 44 A28 -0.01175 0.01645 0.000001000.00000 45 A29 0.00092 0.08127 0.000001000.00000 46 A30 -0.01628 0.00942 0.000001000.00000 47 D1 0.06310 0.17181 0.000001000.00000 48 D2 0.06347 0.18534 0.000001000.00000 49 D3 0.05701 0.24509 0.000001000.00000 50 D4 0.05738 0.25862 0.000001000.00000 51 D5 -0.01095 -0.02763 0.000001000.00000 52 D6 -0.01058 -0.01410 0.000001000.00000 53 D7 0.00460 0.11120 0.000001000.00000 54 D8 0.04338 0.02311 0.000001000.00000 55 D9 0.08963 0.02505 0.000001000.00000 56 D10 -0.08615 0.09490 0.000001000.00000 57 D11 -0.04737 0.00682 0.000001000.00000 58 D12 -0.00112 0.00875 0.000001000.00000 59 D13 -0.03899 0.04280 0.000001000.00000 60 D14 -0.00021 -0.04528 0.000001000.00000 61 D15 0.04605 -0.04335 0.000001000.00000 62 D16 0.06193 0.08788 0.000001000.00000 63 D17 0.05568 0.21321 0.000001000.00000 64 D18 -0.01159 -0.07341 0.000001000.00000 65 D19 0.06305 0.07254 0.000001000.00000 66 D20 0.05680 0.19786 0.000001000.00000 67 D21 -0.01047 -0.08876 0.000001000.00000 68 D22 -0.00078 0.11564 0.000001000.00000 69 D23 0.04195 0.02535 0.000001000.00000 70 D24 0.08814 0.00951 0.000001000.00000 71 D25 -0.08793 -0.04923 0.000001000.00000 72 D26 -0.04520 -0.13953 0.000001000.00000 73 D27 0.00099 -0.15536 0.000001000.00000 74 D28 -0.04088 0.02014 0.000001000.00000 75 D29 0.00186 -0.07015 0.000001000.00000 76 D30 0.04805 -0.08599 0.000001000.00000 77 D31 -0.06718 0.15528 0.000001000.00000 78 D32 -0.06840 0.17503 0.000001000.00000 79 D33 0.00924 -0.07323 0.000001000.00000 80 D34 0.00802 -0.05348 0.000001000.00000 81 D35 -0.05912 0.16960 0.000001000.00000 82 D36 -0.06034 0.18935 0.000001000.00000 83 D37 -0.06702 0.14867 0.000001000.00000 84 D38 0.00841 -0.04708 0.000001000.00000 85 D39 -0.05907 0.20322 0.000001000.00000 86 D40 -0.06810 0.12148 0.000001000.00000 87 D41 0.00733 -0.07426 0.000001000.00000 88 D42 -0.06015 0.17604 0.000001000.00000 RFO step: Lambda0=1.254347119D-03 Lambda=-8.36952210D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05948769 RMS(Int)= 0.00410850 Iteration 2 RMS(Cart)= 0.00379634 RMS(Int)= 0.00148431 Iteration 3 RMS(Cart)= 0.00002076 RMS(Int)= 0.00148418 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00148418 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61578 -0.01384 0.00000 0.00027 -0.00012 2.61566 R2 6.00106 0.00136 0.00000 -0.03792 -0.03700 5.96405 R3 2.03134 -0.00059 0.00000 0.00082 0.00082 2.03216 R4 2.02537 0.00061 0.00000 0.00524 0.00524 2.03061 R5 2.64701 -0.01152 0.00000 -0.03920 -0.03943 2.60759 R6 2.03270 0.00009 0.00000 0.00056 0.00056 2.03325 R7 6.02189 -0.00068 0.00000 -0.06258 -0.06297 5.95893 R8 2.03424 -0.00111 0.00000 -0.00135 -0.00135 2.03288 R9 2.02801 0.00029 0.00000 0.00093 0.00093 2.02895 R10 2.58208 0.01103 0.00000 0.05959 0.05941 2.64149 R11 2.03119 -0.00108 0.00000 -0.00132 -0.00132 2.02987 R12 2.02512 0.00190 0.00000 0.00953 0.00953 2.03464 R13 2.60123 0.01877 0.00000 0.03713 0.03673 2.63796 R14 2.03438 -0.00112 0.00000 -0.00299 -0.00299 2.03138 R15 2.03225 -0.00093 0.00000 -0.00411 -0.00411 2.02815 R16 2.02899 0.00093 0.00000 0.00532 0.00532 2.03431 A1 1.01345 -0.00444 0.00000 0.01473 0.01767 1.03112 A2 2.12163 0.00015 0.00000 -0.03822 -0.03992 2.08170 A3 2.08998 0.00100 0.00000 -0.00620 -0.00870 2.08128 A4 2.44739 0.00160 0.00000 0.03593 0.03494 2.48233 A5 1.61021 0.00220 0.00000 0.04229 0.04071 1.65092 A6 1.99279 -0.00088 0.00000 -0.00603 -0.01026 1.98253 A7 2.13016 -0.00196 0.00000 -0.02484 -0.02532 2.10484 A8 2.06114 0.00176 0.00000 0.00697 0.00618 2.06732 A9 2.06010 -0.00036 0.00000 0.00242 0.00168 2.06178 A10 1.02354 0.00522 0.00000 -0.03147 -0.03159 0.99194 A11 2.11159 -0.00531 0.00000 -0.06480 -0.06516 2.04643 A12 2.10342 0.00064 0.00000 -0.01181 -0.01253 2.09089 A13 2.41148 -0.00146 0.00000 0.00230 -0.00220 2.40928 A14 1.67203 0.00021 0.00000 0.07580 0.07348 1.74551 A15 1.97304 0.00238 0.00000 0.03001 0.02451 1.99754 A16 1.00160 -0.00580 0.00000 0.02314 0.02357 1.02517 A17 1.61798 0.00085 0.00000 0.02153 0.01962 1.63760 A18 2.43204 0.00355 0.00000 0.05729 0.05849 2.49054 A19 2.07155 -0.00180 0.00000 -0.00639 -0.00900 2.06255 A20 2.14860 0.00338 0.00000 -0.03218 -0.03296 2.11564 A21 1.98929 -0.00141 0.00000 -0.01117 -0.01579 1.97350 A22 2.05817 0.00445 0.00000 0.04218 0.04103 2.09920 A23 2.09279 -0.00153 0.00000 -0.02598 -0.02500 2.06779 A24 2.08444 -0.00264 0.00000 -0.02048 -0.02041 2.06404 A25 1.01780 0.00251 0.00000 -0.03360 -0.03372 0.98408 A26 1.67919 0.00039 0.00000 0.05202 0.05130 1.73049 A27 2.39861 0.00045 0.00000 0.01958 0.01594 2.41455 A28 2.06763 -0.00058 0.00000 0.00890 0.00895 2.07658 A29 2.13348 -0.00148 0.00000 -0.04687 -0.04570 2.08778 A30 1.98221 0.00015 0.00000 0.00754 0.00430 1.98651 D1 0.76910 -0.00366 0.00000 -0.02032 -0.01994 0.74915 D2 -2.09889 -0.00125 0.00000 0.04419 0.04452 -2.05437 D3 3.08764 -0.00293 0.00000 0.03757 0.03687 3.12451 D4 0.21965 -0.00051 0.00000 0.10208 0.10134 0.32099 D5 -0.49416 -0.00241 0.00000 -0.09741 -0.09694 -0.59111 D6 2.92103 0.00001 0.00000 -0.03291 -0.03248 2.88856 D7 -3.09363 -0.00399 0.00000 -0.08766 -0.08721 3.10234 D8 1.09946 -0.00247 0.00000 -0.07221 -0.07109 1.02837 D9 -1.26525 -0.00398 0.00000 -0.19813 -0.19862 -1.46387 D10 1.40181 0.00122 0.00000 -0.02892 -0.02847 1.37334 D11 -0.68828 0.00274 0.00000 -0.01347 -0.01235 -0.70064 D12 -3.05300 0.00123 0.00000 -0.13938 -0.13988 3.09031 D13 -0.92781 -0.00269 0.00000 -0.13154 -0.13154 -1.05935 D14 -3.01790 -0.00117 0.00000 -0.11608 -0.11543 -3.13332 D15 0.90057 -0.00268 0.00000 -0.24200 -0.24296 0.65762 D16 -0.79023 -0.00063 0.00000 0.00919 0.01033 -0.77990 D17 -3.07105 -0.00180 0.00000 -0.00376 -0.00400 -3.07505 D18 0.55690 0.00307 0.00000 0.09990 0.09861 0.65551 D19 2.07791 -0.00273 0.00000 -0.05460 -0.05324 2.02467 D20 -0.20291 -0.00389 0.00000 -0.06754 -0.06757 -0.27048 D21 -2.85814 0.00097 0.00000 0.03611 0.03503 -2.82310 D22 3.05158 0.00165 0.00000 0.02410 0.02447 3.07605 D23 -1.08993 0.00086 0.00000 -0.00775 -0.00774 -1.09767 D24 1.22789 0.00361 0.00000 0.07145 0.07230 1.30019 D25 -1.43575 -0.00076 0.00000 -0.10849 -0.10918 -1.54493 D26 0.70593 -0.00154 0.00000 -0.14034 -0.14139 0.56454 D27 3.02375 0.00121 0.00000 -0.06114 -0.06135 2.96240 D28 0.91532 0.00242 0.00000 0.07972 0.08071 0.99603 D29 3.05700 0.00163 0.00000 0.04787 0.04850 3.10549 D30 -0.90837 0.00438 0.00000 0.12706 0.12854 -0.77983 D31 0.81138 -0.00286 0.00000 -0.04468 -0.04625 0.76513 D32 -2.00137 -0.00333 0.00000 -0.02679 -0.02798 -2.02935 D33 -0.46902 -0.00113 0.00000 -0.09802 -0.09779 -0.56681 D34 3.00142 -0.00160 0.00000 -0.08012 -0.07953 2.92190 D35 3.10034 -0.00123 0.00000 0.04166 0.03965 3.13999 D36 0.28759 -0.00170 0.00000 0.05956 0.05792 0.34551 D37 -0.83789 -0.00231 0.00000 0.04377 0.04330 -0.79459 D38 0.54169 0.00034 0.00000 0.08509 0.08403 0.62572 D39 -3.09528 -0.00405 0.00000 0.01721 0.01693 -3.07835 D40 1.97647 -0.00163 0.00000 0.02482 0.02415 2.00062 D41 -2.92712 0.00101 0.00000 0.06614 0.06487 -2.86225 D42 -0.28092 -0.00337 0.00000 -0.00175 -0.00222 -0.28313 Item Value Threshold Converged? Maximum Force 0.018771 0.000450 NO RMS Force 0.003777 0.000300 NO Maximum Displacement 0.181358 0.001800 NO RMS Displacement 0.060924 0.001200 NO Predicted change in Energy=-5.049749D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.962460 1.712312 0.975221 2 6 0 -4.614580 2.322100 -0.217675 3 6 0 -3.658053 1.762443 -1.039804 4 6 0 -3.312702 2.016837 2.084216 5 6 0 -2.352539 1.373187 1.298281 6 6 0 -1.941835 1.935049 0.088196 7 1 0 -5.699156 2.175286 1.607172 8 1 0 -4.848754 3.364137 -0.348028 9 1 0 -2.179687 0.324156 1.457018 10 1 0 -1.865181 3.002704 0.010089 11 1 0 -1.245687 1.402332 -0.536679 12 1 0 -4.954683 0.639645 1.038355 13 1 0 -3.383918 2.312996 -1.922410 14 1 0 -3.604885 0.695479 -1.147184 15 1 0 -3.341060 3.090556 2.072298 16 1 0 -3.641537 1.596397 3.019284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384148 0.000000 3 C 2.400899 1.379875 0.000000 4 C 2.011046 2.662099 3.153329 0.000000 5 C 2.651615 2.883642 2.706017 1.397817 0.000000 6 C 3.156042 2.717891 2.060965 2.422821 1.395949 7 H 1.075374 2.127893 3.367941 2.438819 3.455231 8 H 2.119539 1.075951 2.112285 3.176552 3.592396 9 H 3.146892 3.567223 3.238573 2.131260 1.074960 10 H 3.491379 2.841530 2.419692 2.714636 2.133608 11 H 4.024467 3.506733 2.490447 3.394003 2.143140 12 H 1.074551 2.126955 2.694563 2.384656 2.716026 13 H 3.353935 2.102553 1.075756 4.018187 3.509962 14 H 2.716904 2.128231 1.073671 3.503328 2.829834 15 H 2.394175 2.730633 3.398463 1.074159 2.127354 16 H 2.436486 3.457074 4.062516 1.076687 2.161756 6 7 8 9 10 6 C 0.000000 7 H 4.059860 0.000000 8 H 3.268450 2.441179 0.000000 9 H 2.127257 3.979434 4.429853 0.000000 10 H 1.073249 4.234933 3.026647 3.060577 0.000000 11 H 1.076512 5.002694 4.106868 2.451458 1.801088 12 H 3.414400 1.798885 3.058780 2.824078 4.023232 13 H 2.502994 4.223416 2.393600 4.101973 2.552804 14 H 2.414215 3.763281 3.050836 2.991812 3.112738 15 H 2.688808 2.571901 2.864606 3.062732 2.537448 16 H 3.405136 2.561829 3.990121 2.489233 3.766748 11 12 13 14 15 11 H 0.000000 12 H 4.101107 0.000000 13 H 2.705844 3.746136 0.000000 14 H 2.537356 2.569368 1.807253 0.000000 15 H 3.747993 3.111235 4.069905 4.021327 0.000000 16 H 4.292159 2.561993 5.000022 4.262917 1.794318 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.964915 1.191738 -0.286253 2 6 0 1.415038 0.008681 0.273774 3 6 0 0.998037 -1.208169 -0.225668 4 6 0 -0.961642 1.207800 0.290309 5 6 0 -1.413077 0.018619 -0.289301 6 6 0 -1.012033 -1.213733 0.229490 7 1 0 1.291175 2.128091 0.129949 8 1 0 1.823858 0.035504 1.268670 9 1 0 -1.787784 0.049268 -1.296374 10 1 0 -0.884824 -1.314741 1.290376 11 1 0 -1.318348 -2.122227 -0.260089 12 1 0 0.775518 1.233631 -1.343151 13 1 0 1.331007 -2.092137 0.289097 14 1 0 0.865288 -1.333481 -1.283706 15 1 0 -0.783143 1.219980 1.349463 16 1 0 -1.260173 2.166489 -0.098343 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5870532 4.0017079 2.4623426 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.4107499826 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.11D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Computational\Tutorial\Chair Boat\boat_ts_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999935 -0.000757 -0.001351 0.011317 Ang= -1.31 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724636. 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) = -231.618478613 A.U. after 14 cycles NFock= 14 Conv=0.40D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000164220 -0.001621041 0.011477519 2 6 0.000354768 0.002734914 -0.003402553 3 6 -0.001165321 0.001387742 -0.006462746 4 6 -0.002914787 -0.000742223 -0.006802572 5 6 0.002944841 0.006241538 -0.005207607 6 6 -0.003261472 -0.003959223 0.010370738 7 1 -0.001190642 0.000247199 -0.000360075 8 1 0.000225517 0.000016638 0.000954185 9 1 -0.000079991 -0.000388807 0.000435068 10 1 -0.001336371 0.000579683 -0.000255274 11 1 -0.000744574 -0.000512583 0.001123816 12 1 -0.001034791 0.000197874 -0.001149509 13 1 0.002799433 -0.002142230 -0.001178579 14 1 0.001126429 0.000121605 0.001199125 15 1 0.000950874 0.000492017 0.000510100 16 1 0.003161868 -0.002653102 -0.001251637 ------------------------------------------------------------------- Cartesian Forces: Max 0.011477519 RMS 0.003255502 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012710339 RMS 0.002208441 Search for a saddle point. Step number 29 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 25 26 28 29 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.16440 0.00661 0.01241 0.01764 0.02166 Eigenvalues --- 0.02240 0.02427 0.02576 0.03013 0.03322 Eigenvalues --- 0.04102 0.04584 0.05192 0.05768 0.07834 Eigenvalues --- 0.08508 0.09104 0.09813 0.11133 0.12027 Eigenvalues --- 0.12755 0.12866 0.15106 0.15206 0.15857 Eigenvalues --- 0.16835 0.18756 0.29142 0.36033 0.36038 Eigenvalues --- 0.36042 0.36057 0.36062 0.36071 0.36093 Eigenvalues --- 0.36126 0.36381 0.36417 0.44084 0.45554 Eigenvalues --- 0.52495 0.578891000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D4 A10 D3 A16 A1 1 0.26388 -0.24885 0.24360 0.23401 0.21510 A25 D17 D2 D39 D36 1 -0.21142 0.19801 0.19767 0.18649 0.18602 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03253 0.14943 0.00657 -0.16440 2 R2 -0.65857 -0.10726 0.00250 0.00661 3 R3 0.00172 0.00574 -0.00187 0.01241 4 R4 0.00143 0.00732 -0.00062 0.01764 5 R5 -0.03180 -0.14543 0.00047 0.02166 6 R6 0.00000 0.00158 -0.00009 0.02240 7 R7 0.65828 -0.05418 -0.00036 0.02427 8 R8 -0.00172 -0.00193 0.00042 0.02576 9 R9 -0.00143 -0.00810 -0.00001 0.03013 10 R10 -0.03354 0.13119 -0.00029 0.03322 11 R11 -0.00143 0.00839 -0.00056 0.04102 12 R12 -0.00172 0.00246 0.00166 0.04584 13 R13 0.03263 -0.16321 0.00080 0.05192 14 R14 0.00000 -0.00111 -0.00028 0.05768 15 R15 0.00143 -0.00469 -0.00012 0.07834 16 R16 0.00172 -0.00376 -0.00069 0.08508 17 A1 0.07348 0.21510 -0.00013 0.09104 18 A2 -0.00367 -0.14935 -0.00086 0.09813 19 A3 -0.01311 0.01570 -0.00061 0.11133 20 A4 -0.01766 -0.01339 0.00028 0.12027 21 A5 0.00743 0.05178 -0.00124 0.12755 22 A6 -0.01558 -0.01155 0.00056 0.12866 23 A7 -0.00045 -0.00722 -0.00022 0.15106 24 A8 0.00819 -0.00771 -0.00084 0.15206 25 A9 -0.00766 0.00833 0.00256 0.15857 26 A10 -0.07376 -0.24885 -0.00210 0.16835 27 A11 0.00048 0.03977 0.00322 0.18756 28 A12 0.01660 0.06038 0.00345 0.29142 29 A13 0.01596 -0.04230 0.00024 0.36033 30 A14 -0.00933 0.03319 0.00018 0.36038 31 A15 0.01547 0.03779 -0.00015 0.36042 32 A16 -0.07325 0.23401 -0.00015 0.36057 33 A17 -0.00857 0.05398 0.00021 0.36062 34 A18 0.01983 -0.05092 -0.00009 0.36071 35 A19 0.01168 0.01145 0.00035 0.36093 36 A20 0.00384 -0.12296 0.00086 0.36126 37 A21 0.01589 -0.01625 -0.00025 0.36381 38 A22 0.00033 -0.04362 -0.00001 0.36417 39 A23 -0.00803 0.00040 0.00022 0.44084 40 A24 0.00757 0.03457 0.00358 0.45554 41 A25 0.07358 -0.21142 0.01715 0.52495 42 A26 0.00997 -0.02125 -0.00507 0.57889 43 A27 -0.01829 0.01671 0.000001000.00000 44 A28 -0.01492 0.02426 0.000001000.00000 45 A29 -0.00002 0.07718 0.000001000.00000 46 A30 -0.01567 0.01652 0.000001000.00000 47 D1 0.06140 0.17738 0.000001000.00000 48 D2 0.06259 0.19767 0.000001000.00000 49 D3 0.05526 0.24360 0.000001000.00000 50 D4 0.05644 0.26388 0.000001000.00000 51 D5 -0.01114 -0.03569 0.000001000.00000 52 D6 -0.00995 -0.01541 0.000001000.00000 53 D7 0.00227 0.10770 0.000001000.00000 54 D8 0.04047 0.02550 0.000001000.00000 55 D9 0.08790 0.00224 0.000001000.00000 56 D10 -0.08764 0.09285 0.000001000.00000 57 D11 -0.04944 0.01065 0.000001000.00000 58 D12 -0.00201 -0.01261 0.000001000.00000 59 D13 -0.03838 0.03381 0.000001000.00000 60 D14 -0.00018 -0.04839 0.000001000.00000 61 D15 0.04725 -0.07165 0.000001000.00000 62 D16 0.06289 0.10343 0.000001000.00000 63 D17 0.05202 0.19801 0.000001000.00000 64 D18 -0.01132 -0.06167 0.000001000.00000 65 D19 0.06469 0.08019 0.000001000.00000 66 D20 0.05383 0.17477 0.000001000.00000 67 D21 -0.00952 -0.08491 0.000001000.00000 68 D22 -0.00133 0.11433 0.000001000.00000 69 D23 0.03933 0.02544 0.000001000.00000 70 D24 0.08804 0.01982 0.000001000.00000 71 D25 -0.08737 -0.06181 0.000001000.00000 72 D26 -0.04672 -0.15070 0.000001000.00000 73 D27 0.00200 -0.15632 0.000001000.00000 74 D28 -0.03941 0.02262 0.000001000.00000 75 D29 0.00124 -0.06628 0.000001000.00000 76 D30 0.04996 -0.07189 0.000001000.00000 77 D31 -0.06186 0.13892 0.000001000.00000 78 D32 -0.06293 0.15969 0.000001000.00000 79 D33 0.00986 -0.08960 0.000001000.00000 80 D34 0.00880 -0.06884 0.000001000.00000 81 D35 -0.05693 0.16526 0.000001000.00000 82 D36 -0.05800 0.18602 0.000001000.00000 83 D37 -0.06286 0.13950 0.000001000.00000 84 D38 0.01072 -0.04771 0.000001000.00000 85 D39 -0.05367 0.18649 0.000001000.00000 86 D40 -0.06484 0.11216 0.000001000.00000 87 D41 0.00874 -0.07506 0.000001000.00000 88 D42 -0.05565 0.15914 0.000001000.00000 RFO step: Lambda0=2.621326877D-04 Lambda=-1.93026374D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04385995 RMS(Int)= 0.00109557 Iteration 2 RMS(Cart)= 0.00100770 RMS(Int)= 0.00039873 Iteration 3 RMS(Cart)= 0.00000148 RMS(Int)= 0.00039872 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00039872 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61566 0.00978 0.00000 0.01280 0.01321 2.62887 R2 5.96405 -0.00077 0.00000 -0.02191 -0.02259 5.94146 R3 2.03216 0.00071 0.00000 0.00179 0.00179 2.03396 R4 2.03061 -0.00027 0.00000 -0.00050 -0.00050 2.03011 R5 2.60759 0.00630 0.00000 0.02393 0.02433 2.63192 R6 2.03325 -0.00015 0.00000 -0.00046 -0.00046 2.03279 R7 5.95893 -0.00079 0.00000 -0.01759 -0.01763 5.94130 R8 2.03288 0.00058 0.00000 0.00100 0.00100 2.03388 R9 2.02895 -0.00018 0.00000 0.00107 0.00107 2.03002 R10 2.64149 -0.00611 0.00000 -0.01789 -0.01749 2.62400 R11 2.02987 0.00046 0.00000 0.00064 0.00064 2.03051 R12 2.03464 -0.00102 0.00000 -0.00158 -0.00158 2.03306 R13 2.63796 -0.01271 0.00000 -0.01317 -0.01276 2.62520 R14 2.03138 0.00043 0.00000 0.00186 0.00186 2.03324 R15 2.02815 0.00050 0.00000 0.00234 0.00234 2.03049 R16 2.03431 -0.00088 0.00000 -0.00128 -0.00128 2.03303 A1 1.03112 0.00071 0.00000 -0.02426 -0.02442 1.00670 A2 2.08170 -0.00031 0.00000 -0.00334 -0.00364 2.07806 A3 2.08128 -0.00050 0.00000 -0.01004 -0.00974 2.07154 A4 2.48233 -0.00028 0.00000 -0.00997 -0.01021 2.47212 A5 1.65092 0.00051 0.00000 0.03264 0.03241 1.68333 A6 1.98253 0.00003 0.00000 0.00269 0.00246 1.98499 A7 2.10484 0.00298 0.00000 0.00055 0.00130 2.10614 A8 2.06732 -0.00215 0.00000 -0.00586 -0.00622 2.06110 A9 2.06178 -0.00067 0.00000 -0.00019 -0.00065 2.06112 A10 0.99194 -0.00282 0.00000 0.01233 0.01235 1.00429 A11 2.04643 0.00282 0.00000 0.02661 0.02538 2.07180 A12 2.09089 -0.00055 0.00000 -0.01454 -0.01454 2.07635 A13 2.40928 0.00125 0.00000 0.04249 0.04187 2.45115 A14 1.74551 -0.00041 0.00000 -0.04625 -0.04619 1.69933 A15 1.99754 -0.00097 0.00000 -0.00890 -0.00825 1.98930 A16 1.02517 0.00257 0.00000 -0.01606 -0.01648 1.00869 A17 1.63760 -0.00025 0.00000 0.05040 0.05058 1.68819 A18 2.49054 -0.00062 0.00000 -0.02630 -0.02764 2.46290 A19 2.06255 0.00054 0.00000 0.00682 0.00685 2.06940 A20 2.11564 -0.00267 0.00000 -0.03166 -0.03279 2.08285 A21 1.97350 0.00113 0.00000 0.01039 0.01052 1.98402 A22 2.09920 -0.00092 0.00000 0.00298 0.00350 2.10270 A23 2.06779 -0.00023 0.00000 -0.00613 -0.00657 2.06122 A24 2.06404 0.00080 0.00000 -0.00227 -0.00242 2.06162 A25 0.98408 -0.00077 0.00000 0.02233 0.02245 1.00653 A26 1.73049 -0.00130 0.00000 -0.02628 -0.02661 1.70389 A27 2.41455 0.00100 0.00000 0.03403 0.03465 2.44920 A28 2.07658 0.00013 0.00000 -0.00066 -0.00060 2.07599 A29 2.08778 -0.00007 0.00000 -0.01630 -0.01669 2.07109 A30 1.98651 0.00052 0.00000 0.00094 0.00078 1.98729 D1 0.74915 0.00116 0.00000 0.00698 0.00690 0.75606 D2 -2.05437 0.00078 0.00000 0.02530 0.02503 -2.02933 D3 3.12451 0.00104 0.00000 -0.00837 -0.00820 3.11631 D4 0.32099 0.00067 0.00000 0.00996 0.00993 0.33092 D5 -0.59111 -0.00042 0.00000 -0.02780 -0.02762 -0.61873 D6 2.88856 -0.00080 0.00000 -0.00947 -0.00949 2.87907 D7 3.10234 0.00145 0.00000 0.02817 0.02800 3.13034 D8 1.02837 0.00028 0.00000 0.01542 0.01548 1.04385 D9 -1.46387 0.00004 0.00000 0.00823 0.00830 -1.45557 D10 1.37334 0.00100 0.00000 0.05918 0.05899 1.43233 D11 -0.70064 -0.00017 0.00000 0.04643 0.04647 -0.65416 D12 3.09031 -0.00041 0.00000 0.03924 0.03929 3.12959 D13 -1.05935 0.00033 0.00000 0.00145 0.00114 -1.05821 D14 -3.13332 -0.00084 0.00000 -0.01130 -0.01137 3.13849 D15 0.65762 -0.00108 0.00000 -0.01849 -0.01856 0.63906 D16 -0.77990 0.00053 0.00000 0.01453 0.01442 -0.76548 D17 -3.07505 0.00051 0.00000 -0.02670 -0.02746 -3.10251 D18 0.65551 -0.00151 0.00000 -0.02980 -0.02961 0.62591 D19 2.02467 0.00062 0.00000 -0.00481 -0.00476 2.01990 D20 -0.27048 0.00060 0.00000 -0.04604 -0.04664 -0.31712 D21 -2.82310 -0.00142 0.00000 -0.04915 -0.04879 -2.87189 D22 3.07605 -0.00044 0.00000 0.05376 0.05366 3.12971 D23 -1.09767 -0.00035 0.00000 0.03292 0.03259 -1.06508 D24 1.30019 0.00072 0.00000 0.11753 0.11685 1.41705 D25 -1.54493 0.00038 0.00000 0.08569 0.08640 -1.45853 D26 0.56454 0.00046 0.00000 0.06485 0.06533 0.62986 D27 2.96240 0.00154 0.00000 0.14946 0.14959 3.11199 D28 0.99603 -0.00050 0.00000 0.04324 0.04330 1.03933 D29 3.10549 -0.00041 0.00000 0.02239 0.02222 3.12772 D30 -0.77983 0.00067 0.00000 0.10700 0.10649 -0.67334 D31 0.76513 -0.00060 0.00000 -0.01163 -0.01137 0.75376 D32 -2.02935 0.00034 0.00000 0.00626 0.00632 -2.02304 D33 -0.56681 -0.00165 0.00000 -0.06394 -0.06379 -0.63060 D34 2.92190 -0.00070 0.00000 -0.04605 -0.04611 2.87579 D35 3.13999 -0.00007 0.00000 -0.03917 -0.03827 3.10172 D36 0.34551 0.00088 0.00000 -0.02128 -0.02059 0.32492 D37 -0.79459 0.00251 0.00000 0.03141 0.03160 -0.76300 D38 0.62572 0.00012 0.00000 0.01064 0.01066 0.63638 D39 -3.07835 0.00141 0.00000 -0.02016 -0.01993 -3.09828 D40 2.00062 0.00136 0.00000 0.01280 0.01310 2.01372 D41 -2.86225 -0.00103 0.00000 -0.00797 -0.00783 -2.87008 D42 -0.28313 0.00027 0.00000 -0.03877 -0.03842 -0.32156 Item Value Threshold Converged? Maximum Force 0.012710 0.000450 NO RMS Force 0.002208 0.000300 NO Maximum Displacement 0.162380 0.001800 NO RMS Displacement 0.044036 0.001200 NO Predicted change in Energy=-9.388544D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.978191 1.742310 0.981167 2 6 0 -4.605707 2.328886 -0.224008 3 6 0 -3.637546 1.738192 -1.032401 4 6 0 -3.309044 1.989775 2.084250 5 6 0 -2.346603 1.387431 1.284880 6 6 0 -1.975350 1.961389 0.075495 7 1 0 -5.712020 2.233168 1.596816 8 1 0 -4.812133 3.375389 -0.363166 9 1 0 -2.150448 0.339566 1.430347 10 1 0 -1.926556 3.032203 0.001326 11 1 0 -1.256479 1.449293 -0.539649 12 1 0 -5.006765 0.670355 1.045920 13 1 0 -3.347201 2.237828 -1.940392 14 1 0 -3.590859 0.666498 -1.089714 15 1 0 -3.342364 3.062864 2.128093 16 1 0 -3.609452 1.510470 2.999387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391137 0.000000 3 C 2.419050 1.392751 0.000000 4 C 2.015957 2.669155 3.143998 0.000000 5 C 2.672720 2.875175 2.675697 1.388562 0.000000 6 C 3.144088 2.672739 2.010011 2.411357 1.389197 7 H 1.076323 2.132719 3.385444 2.463965 3.484050 8 H 2.121734 1.075707 2.123192 3.188894 3.570276 9 H 3.188351 3.566873 3.198866 2.119699 1.075945 10 H 3.454908 2.779080 2.381290 2.708598 2.128197 11 H 4.031114 3.477161 2.448622 3.374906 2.126288 12 H 1.074288 2.127037 2.708220 2.387730 2.765459 13 H 3.382481 2.130283 1.076283 4.032460 3.482348 14 H 2.714887 2.131407 1.074240 3.450295 2.776079 15 H 2.394834 2.768960 3.439566 1.074500 2.123587 16 H 2.449572 3.471686 4.038311 1.075850 2.132946 6 7 8 9 10 6 C 0.000000 7 H 4.043635 0.000000 8 H 3.199868 2.440491 0.000000 9 H 2.120517 4.037107 4.417859 0.000000 10 H 1.074488 4.184947 2.928683 3.056554 0.000000 11 H 1.075835 5.003078 4.047674 2.431369 1.802015 12 H 3.434817 1.800904 3.056241 2.900992 4.019601 13 H 2.454016 4.254907 2.434689 4.049383 2.533680 14 H 2.375779 3.764468 3.058998 2.921023 3.091413 15 H 2.700950 2.566305 2.909341 3.053500 2.555111 16 H 3.379757 2.628743 4.028787 2.441638 3.759811 11 12 13 14 15 11 H 0.000000 12 H 4.145530 0.000000 13 H 2.637231 3.758881 0.000000 14 H 2.522830 2.562370 1.803358 0.000000 15 H 3.751183 3.108927 4.151298 4.019776 0.000000 16 H 4.250294 2.544466 4.999924 4.175330 1.800115 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.983547 1.200323 -0.262666 2 6 0 1.410154 -0.009280 0.275971 3 6 0 0.963038 -1.218611 -0.250681 4 6 0 -0.962667 1.212986 0.262855 5 6 0 -1.411566 0.014275 -0.275370 6 6 0 -0.983428 -1.198249 0.250322 7 1 0 1.326912 2.119626 0.179435 8 1 0 1.803374 -0.007303 1.277230 9 1 0 -1.799884 0.023187 -1.278758 10 1 0 -0.833512 -1.281225 1.311060 11 1 0 -1.317649 -2.109068 -0.214570 12 1 0 0.821817 1.264355 -1.322778 13 1 0 1.284491 -2.134934 0.213436 14 1 0 0.805117 -1.297930 -1.310285 15 1 0 -0.808330 1.273727 1.324477 16 1 0 -1.276802 2.140903 -0.181828 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5846243 4.0516698 2.4756289 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.8665485164 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.13D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Computational\Tutorial\Chair Boat\boat_ts_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000073 -0.001096 0.002853 Ang= 0.35 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724649. 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) = -231.619249463 A.U. after 12 cycles NFock= 12 Conv=0.79D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000482779 0.000162348 -0.003004990 2 6 0.000237638 -0.001590044 -0.000117895 3 6 -0.001558882 0.000641393 0.002456572 4 6 0.000338320 0.001350886 0.000984359 5 6 -0.000791674 -0.001453927 0.000666550 6 6 0.000757809 0.001045670 -0.000594754 7 1 0.000842281 0.000395444 0.000200239 8 1 -0.000213073 0.000047861 -0.000218564 9 1 0.000292796 0.000027975 0.000066418 10 1 0.000409215 -0.000138798 0.000323991 11 1 0.000230091 0.000339249 -0.000404108 12 1 -0.000191658 -0.000009011 0.000052053 13 1 0.000253539 -0.000388890 0.000140894 14 1 -0.000921308 0.000061233 -0.000559645 15 1 -0.000590061 -0.000051292 0.000002432 16 1 0.000422187 -0.000440099 0.000006450 ------------------------------------------------------------------- Cartesian Forces: Max 0.003004990 RMS 0.000826106 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002891462 RMS 0.000585609 Search for a saddle point. Step number 30 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 24 25 26 29 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.15211 0.00516 0.01139 0.01866 0.02169 Eigenvalues --- 0.02220 0.02382 0.02517 0.02986 0.03347 Eigenvalues --- 0.04056 0.04547 0.05152 0.05599 0.07824 Eigenvalues --- 0.08780 0.08968 0.09880 0.11195 0.12026 Eigenvalues --- 0.12764 0.12808 0.15022 0.15146 0.15910 Eigenvalues --- 0.16906 0.18518 0.29530 0.36033 0.36039 Eigenvalues --- 0.36041 0.36058 0.36062 0.36071 0.36093 Eigenvalues --- 0.36126 0.36381 0.36418 0.44119 0.45597 Eigenvalues --- 0.52556 0.580221000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D4 A10 D3 A16 D17 1 0.26373 -0.24800 0.24650 0.23527 0.21296 A25 A1 D20 D2 D39 1 -0.21261 0.20987 0.19231 0.19200 0.18565 QST in optimization variable space. Eigenvectors 1 and 14 swapped, overlap= 0.7826 Tangent TS vect // Eig F Eigenval 1 R1 0.03288 -0.02634 -0.00013 0.05599 2 R2 -0.65901 -0.35128 0.00075 0.00516 3 R3 0.00172 0.00357 0.00011 0.01139 4 R4 0.00143 -0.00281 0.00033 0.01866 5 R5 -0.03236 0.00733 0.00013 0.02169 6 R6 0.00000 -0.00118 -0.00007 0.02220 7 R7 0.65891 0.60072 0.00027 0.02382 8 R8 -0.00172 -0.00844 0.00006 0.02517 9 R9 -0.00143 -0.00097 -0.00002 0.02986 10 R10 -0.03276 0.01100 0.00031 0.03347 11 R11 -0.00143 -0.00501 -0.00021 0.04056 12 R12 -0.00172 0.00097 -0.00114 0.04547 13 R13 0.03234 0.01426 -0.00056 0.05152 14 R14 0.00000 -0.00016 -0.00027 -0.15211 15 R15 0.00143 0.00223 -0.00002 0.07824 16 R16 0.00172 0.00067 0.00013 0.08780 17 A1 0.07282 0.01461 0.00029 0.08968 18 A2 -0.00352 0.03634 -0.00019 0.09880 19 A3 -0.01405 -0.09025 -0.00036 0.11195 20 A4 -0.01646 0.06937 -0.00027 0.12026 21 A5 0.00874 -0.02494 0.00029 0.12764 22 A6 -0.01554 -0.00898 0.00053 0.12808 23 A7 -0.00019 0.03706 -0.00004 0.15022 24 A8 0.00870 -0.03275 -0.00037 0.15146 25 A9 -0.00848 0.02280 -0.00166 0.15910 26 A10 -0.07297 -0.08792 0.00030 0.16906 27 A11 0.00235 -0.06196 0.00057 0.18518 28 A12 0.01448 0.05470 -0.00152 0.29530 29 A13 0.01640 0.02457 -0.00002 0.36033 30 A14 -0.00885 -0.05400 -0.00015 0.36039 31 A15 0.01569 0.06935 -0.00009 0.36041 32 A16 -0.07334 -0.07121 0.00019 0.36058 33 A17 -0.00895 0.00719 -0.00015 0.36062 34 A18 0.01713 -0.08828 0.00002 0.36071 35 A19 0.01439 0.00369 -0.00006 0.36093 36 A20 0.00288 -0.03355 -0.00017 0.36126 37 A21 0.01568 0.09378 0.00003 0.36381 38 A22 0.00028 0.04563 0.00025 0.36418 39 A23 -0.00902 -0.07051 0.00000 0.44119 40 A24 0.00871 0.01440 -0.00198 0.45597 41 A25 0.07317 0.05737 -0.00395 0.52556 42 A26 0.00914 0.03312 -0.00125 0.58022 43 A27 -0.01665 0.05350 0.000001000.00000 44 A28 -0.01483 -0.06228 0.000001000.00000 45 A29 -0.00236 0.09085 0.000001000.00000 46 A30 -0.01573 -0.10394 0.000001000.00000 47 D1 0.06141 0.10271 0.000001000.00000 48 D2 0.06300 0.01357 0.000001000.00000 49 D3 0.05398 0.17538 0.000001000.00000 50 D4 0.05557 0.08624 0.000001000.00000 51 D5 -0.01090 0.05878 0.000001000.00000 52 D6 -0.00932 -0.03036 0.000001000.00000 53 D7 0.00094 -0.06859 0.000001000.00000 54 D8 0.03970 0.03956 0.000001000.00000 55 D9 0.08819 0.11957 0.000001000.00000 56 D10 -0.08785 -0.11404 0.000001000.00000 57 D11 -0.04909 -0.00590 0.000001000.00000 58 D12 -0.00060 0.07412 0.000001000.00000 59 D13 -0.03894 -0.16431 0.000001000.00000 60 D14 -0.00018 -0.05617 0.000001000.00000 61 D15 0.04831 0.02385 0.000001000.00000 62 D16 0.06136 -0.04712 0.000001000.00000 63 D17 0.05340 -0.08551 0.000001000.00000 64 D18 -0.01100 -0.22129 0.000001000.00000 65 D19 0.06319 0.03099 0.000001000.00000 66 D20 0.05523 -0.00740 0.000001000.00000 67 D21 -0.00918 -0.14319 0.000001000.00000 68 D22 -0.00053 0.01842 0.000001000.00000 69 D23 0.03902 0.03400 0.000001000.00000 70 D24 0.08783 0.11629 0.000001000.00000 71 D25 -0.08791 -0.19580 0.000001000.00000 72 D26 -0.04837 -0.18022 0.000001000.00000 73 D27 0.00044 -0.09793 0.000001000.00000 74 D28 -0.03948 -0.10193 0.000001000.00000 75 D29 0.00006 -0.08635 0.000001000.00000 76 D30 0.04887 -0.00406 0.000001000.00000 77 D31 -0.06137 -0.04002 0.000001000.00000 78 D32 -0.06305 -0.01054 0.000001000.00000 79 D33 0.01086 0.00086 0.000001000.00000 80 D34 0.00918 0.03033 0.000001000.00000 81 D35 -0.05425 -0.14633 0.000001000.00000 82 D36 -0.05593 -0.11686 0.000001000.00000 83 D37 -0.06147 -0.06986 0.000001000.00000 84 D38 0.01099 0.05965 0.000001000.00000 85 D39 -0.05345 -0.11028 0.000001000.00000 86 D40 -0.06341 -0.11666 0.000001000.00000 87 D41 0.00906 0.01285 0.000001000.00000 88 D42 -0.05538 -0.15708 0.000001000.00000 RFO step: Lambda0=5.599266920D-02 Lambda=-2.27912385D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.001 Iteration 1 RMS(Cart)= 0.03721217 RMS(Int)= 0.00365417 Iteration 2 RMS(Cart)= 0.00584943 RMS(Int)= 0.00048564 Iteration 3 RMS(Cart)= 0.00000861 RMS(Int)= 0.00048561 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00048561 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62887 -0.00273 0.00000 -0.01039 -0.01001 2.61886 R2 5.94146 0.00036 0.00000 -0.13702 -0.13727 5.80420 R3 2.03396 -0.00028 0.00000 0.00139 0.00139 2.03534 R4 2.03011 0.00002 0.00000 -0.00110 -0.00110 2.02901 R5 2.63192 -0.00289 0.00000 0.00296 0.00330 2.63522 R6 2.03279 0.00012 0.00000 -0.00046 -0.00046 2.03233 R7 5.94130 0.00056 0.00000 0.23446 0.23408 6.17537 R8 2.03388 -0.00023 0.00000 -0.00329 -0.00329 2.03059 R9 2.03002 -0.00007 0.00000 -0.00037 -0.00037 2.02964 R10 2.62400 0.00080 0.00000 0.00420 0.00454 2.62854 R11 2.03051 -0.00003 0.00000 -0.00196 -0.00196 2.02855 R12 2.03306 0.00008 0.00000 0.00038 0.00038 2.03344 R13 2.62520 0.00168 0.00000 0.00568 0.00607 2.63127 R14 2.03324 0.00004 0.00000 -0.00006 -0.00006 2.03318 R15 2.03049 -0.00014 0.00000 0.00087 0.00087 2.03136 R16 2.03303 0.00022 0.00000 0.00026 0.00026 2.03330 A1 1.00670 0.00095 0.00000 0.00556 0.00555 1.01224 A2 2.07806 -0.00063 0.00000 0.01428 0.01380 2.09186 A3 2.07154 0.00015 0.00000 -0.03523 -0.03551 2.03603 A4 2.47212 -0.00086 0.00000 0.02706 0.02673 2.49885 A5 1.68333 0.00013 0.00000 -0.00975 -0.00960 1.67373 A6 1.98499 0.00038 0.00000 -0.00349 -0.00379 1.98120 A7 2.10614 -0.00090 0.00000 0.01446 0.01421 2.12035 A8 2.06110 0.00049 0.00000 -0.01277 -0.01298 2.04813 A9 2.06112 0.00039 0.00000 0.00889 0.00883 2.06996 A10 1.00429 0.00070 0.00000 -0.03413 -0.03370 0.97059 A11 2.07180 -0.00044 0.00000 -0.02421 -0.02362 2.04819 A12 2.07635 0.00005 0.00000 0.02130 0.01992 2.09627 A13 2.45115 -0.00018 0.00000 0.00963 0.00824 2.45939 A14 1.69933 0.00021 0.00000 -0.02110 -0.02019 1.67914 A15 1.98930 -0.00003 0.00000 0.02704 0.02685 2.01614 A16 1.00869 0.00064 0.00000 -0.02795 -0.02831 0.98038 A17 1.68819 0.00009 0.00000 0.00279 0.00297 1.69116 A18 2.46290 -0.00044 0.00000 -0.03444 -0.03487 2.42803 A19 2.06940 0.00017 0.00000 0.00145 0.00129 2.07069 A20 2.08285 -0.00044 0.00000 -0.01302 -0.01438 2.06846 A21 1.98402 0.00016 0.00000 0.03661 0.03692 2.02093 A22 2.10270 -0.00025 0.00000 0.01783 0.01908 2.12178 A23 2.06122 0.00027 0.00000 -0.02751 -0.02808 2.03314 A24 2.06162 0.00015 0.00000 0.00560 0.00499 2.06662 A25 1.00653 0.00027 0.00000 0.02254 0.02265 1.02918 A26 1.70389 0.00019 0.00000 0.01293 0.01356 1.71744 A27 2.44920 -0.00009 0.00000 0.02088 0.01961 2.46880 A28 2.07599 -0.00016 0.00000 -0.02433 -0.02494 2.05105 A29 2.07109 0.00003 0.00000 0.03540 0.03423 2.10532 A30 1.98729 -0.00012 0.00000 -0.04058 -0.04028 1.94701 D1 0.75606 0.00045 0.00000 0.03997 0.03998 0.79604 D2 -2.02933 0.00043 0.00000 0.00518 0.00526 -2.02408 D3 3.11631 -0.00022 0.00000 0.06826 0.06833 -3.09855 D4 0.33092 -0.00023 0.00000 0.03347 0.03360 0.36452 D5 -0.61873 -0.00027 0.00000 0.02295 0.02306 -0.59567 D6 2.87907 -0.00029 0.00000 -0.01184 -0.01167 2.86740 D7 3.13034 0.00000 0.00000 -0.02681 -0.02657 3.10377 D8 1.04385 0.00037 0.00000 0.01545 0.01545 1.05930 D9 -1.45557 0.00041 0.00000 0.04670 0.04727 -1.40831 D10 1.43233 -0.00047 0.00000 -0.04455 -0.04465 1.38768 D11 -0.65416 -0.00011 0.00000 -0.00229 -0.00262 -0.65679 D12 3.12959 -0.00007 0.00000 0.02896 0.02919 -3.12440 D13 -1.05821 -0.00013 0.00000 -0.06413 -0.06418 -1.12239 D14 3.13849 0.00024 0.00000 -0.02187 -0.02216 3.11633 D15 0.63906 0.00028 0.00000 0.00938 0.00966 0.64872 D16 -0.76548 -0.00017 0.00000 -0.01845 -0.01811 -0.78359 D17 -3.10251 -0.00021 0.00000 -0.03352 -0.03419 -3.13669 D18 0.62591 0.00055 0.00000 -0.08631 -0.08664 0.53927 D19 2.01990 -0.00013 0.00000 0.01204 0.01273 2.03264 D20 -0.31712 -0.00018 0.00000 -0.00303 -0.00334 -0.32046 D21 -2.87189 0.00058 0.00000 -0.05582 -0.05579 -2.92768 D22 3.12971 0.00020 0.00000 0.00713 0.00740 3.13711 D23 -1.06508 0.00020 0.00000 0.01327 0.01359 -1.05149 D24 1.41705 -0.00002 0.00000 0.04541 0.04519 1.46223 D25 -1.45853 0.00036 0.00000 -0.07633 -0.07625 -1.53477 D26 0.62986 0.00037 0.00000 -0.07020 -0.07005 0.55981 D27 3.11199 0.00015 0.00000 -0.03806 -0.03845 3.07354 D28 1.03933 0.00042 0.00000 -0.03976 -0.03990 0.99943 D29 3.12772 0.00043 0.00000 -0.03363 -0.03370 3.09402 D30 -0.67334 0.00021 0.00000 -0.00149 -0.00210 -0.67544 D31 0.75376 0.00078 0.00000 -0.01569 -0.01587 0.73789 D32 -2.02304 0.00024 0.00000 -0.00421 -0.00460 -2.02764 D33 -0.63060 0.00036 0.00000 0.00040 0.00040 -0.63020 D34 2.87579 -0.00019 0.00000 0.01188 0.01167 2.88745 D35 3.10172 0.00051 0.00000 -0.05722 -0.05659 3.04514 D36 0.32492 -0.00004 0.00000 -0.04574 -0.04532 0.27961 D37 -0.76300 -0.00062 0.00000 -0.02736 -0.02677 -0.78976 D38 0.63638 -0.00007 0.00000 0.02330 0.02322 0.65961 D39 -3.09828 -0.00055 0.00000 -0.04318 -0.04400 3.14091 D40 2.01372 -0.00006 0.00000 -0.04559 -0.04489 1.96883 D41 -2.87008 0.00050 0.00000 0.00507 0.00510 -2.86499 D42 -0.32156 0.00002 0.00000 -0.06141 -0.06213 -0.38368 Item Value Threshold Converged? Maximum Force 0.002891 0.000450 NO RMS Force 0.000586 0.000300 NO Maximum Displacement 0.122034 0.001800 NO RMS Displacement 0.040603 0.001200 NO Predicted change in Energy= 4.280538D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.948466 1.747551 0.962970 2 6 0 -4.580657 2.328832 -0.240101 3 6 0 -3.651766 1.724922 -1.086904 4 6 0 -3.288723 2.008911 2.148293 5 6 0 -2.356560 1.399402 1.315016 6 6 0 -2.012882 1.947250 0.081912 7 1 0 -5.697776 2.216703 1.578179 8 1 0 -4.786928 3.376797 -0.365960 9 1 0 -2.184511 0.349369 1.474451 10 1 0 -1.940904 3.017810 0.016816 11 1 0 -1.289281 1.463213 -0.550410 12 1 0 -4.983132 0.674719 0.988895 13 1 0 -3.411778 2.235982 -2.001158 14 1 0 -3.568604 0.654604 -1.119593 15 1 0 -3.320017 3.081187 2.187870 16 1 0 -3.584733 1.498365 3.048073 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385839 0.000000 3 C 2.425680 1.394497 0.000000 4 C 2.056221 2.734203 3.267866 0.000000 5 C 2.638773 2.868595 2.748225 1.390964 0.000000 6 C 3.071448 2.615868 2.025216 2.429301 1.392407 7 H 1.077057 2.136976 3.395684 2.484299 3.449777 8 H 2.108694 1.075462 2.130034 3.230665 3.555624 9 H 3.139423 3.549574 3.256612 2.104145 1.075913 10 H 3.399147 2.740255 2.411805 2.716190 2.115972 11 H 3.969988 3.417418 2.436729 3.402727 2.150109 12 H 1.073705 2.099644 2.680373 2.448528 2.744157 13 H 3.374319 2.115708 1.074540 4.157481 3.579157 14 H 2.726834 2.144947 1.074042 3.548459 2.819769 15 H 2.435326 2.837304 3.560008 1.073462 2.125683 16 H 2.503900 3.534632 4.141721 1.076050 2.126426 6 7 8 9 10 6 C 0.000000 7 H 3.986209 0.000000 8 H 3.152701 2.440315 0.000000 9 H 2.126463 3.980041 4.396022 0.000000 10 H 1.074950 4.146530 2.894002 3.050347 0.000000 11 H 1.075975 4.953127 3.991160 2.478336 1.778519 12 H 3.356238 1.798801 3.029084 2.859002 3.961081 13 H 2.525759 4.247095 2.422059 4.140695 2.616667 14 H 2.352619 3.775116 3.076136 2.956002 3.086353 15 H 2.725706 2.602459 2.959943 3.043217 2.572829 16 H 3.386786 2.672367 4.077916 2.399396 3.768210 11 12 13 14 15 11 H 0.000000 12 H 4.078690 0.000000 13 H 2.684555 3.721170 0.000000 14 H 2.484578 2.539097 1.817280 0.000000 15 H 3.773580 3.161420 4.274430 4.109673 0.000000 16 H 4.268421 2.621855 5.105754 4.252250 1.820810 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.235624 1.499289 -0.267077 2 6 0 1.215021 0.691373 0.288445 3 6 0 1.511650 -0.563495 -0.242533 4 6 0 -1.515849 0.559533 0.259466 5 6 0 -1.233328 -0.692793 -0.275924 6 6 0 -0.220030 -1.495229 0.241879 7 1 0 0.055346 2.480144 0.139709 8 1 0 1.524180 0.910683 1.294895 9 1 0 -1.558040 -0.866920 -1.286781 10 1 0 -0.083011 -1.495976 1.308060 11 1 0 -0.014851 -2.461913 -0.183734 12 1 0 0.117395 1.449255 -1.333079 13 1 0 2.280075 -1.136156 0.243493 14 1 0 1.395411 -0.744424 -1.294825 15 1 0 -1.427950 0.697294 1.320417 16 1 0 -2.247086 1.175950 -0.233691 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6191916 3.9553188 2.4501368 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.1192771478 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.11D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Computational\Tutorial\Chair Boat\boat_ts_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.964027 0.004551 0.004864 -0.265719 Ang= 30.83 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724663. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.615897766 A.U. after 13 cycles NFock= 13 Conv=0.46D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006886157 -0.002494269 -0.002903017 2 6 -0.006102725 -0.000578496 0.001451440 3 6 0.000464570 0.004633257 0.017004195 4 6 0.004691396 -0.003365823 -0.013090054 5 6 -0.002369719 -0.005812810 -0.000033588 6 6 0.008791341 0.008938697 -0.002851977 7 1 0.002014766 0.001537438 -0.000576007 8 1 0.000715729 0.000252208 -0.002941614 9 1 0.001832005 -0.000602107 -0.001321491 10 1 -0.002219749 0.001032151 -0.000659993 11 1 0.000276609 -0.003946931 0.002905688 12 1 0.001898720 -0.001041907 0.004740024 13 1 0.005415826 -0.001447034 -0.000112247 14 1 -0.004810230 0.000456945 -0.002699907 15 1 -0.002931227 0.000051788 0.001135636 16 1 -0.000781155 0.002386893 -0.000047090 ------------------------------------------------------------------- Cartesian Forces: Max 0.017004195 RMS 0.004517085 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010632098 RMS 0.002006393 Search for a saddle point. Step number 31 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 25 26 29 30 31 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.15395 0.00765 0.01196 0.01572 0.02162 Eigenvalues --- 0.02251 0.02321 0.02538 0.02829 0.03308 Eigenvalues --- 0.03630 0.04121 0.04763 0.05750 0.07766 Eigenvalues --- 0.08776 0.09300 0.09893 0.11246 0.12127 Eigenvalues --- 0.12823 0.12880 0.15041 0.15330 0.15893 Eigenvalues --- 0.16627 0.18683 0.29454 0.36035 0.36040 Eigenvalues --- 0.36041 0.36058 0.36066 0.36071 0.36092 Eigenvalues --- 0.36126 0.36381 0.36421 0.44133 0.45652 Eigenvalues --- 0.52522 0.581571000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D4 A10 D3 A16 A25 1 0.25892 -0.24656 0.23882 0.23741 -0.21643 A1 D17 D39 D2 D20 1 0.21299 0.21209 0.19048 0.18955 0.18734 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03477 0.14592 -0.00114 -0.15395 2 R2 -0.64677 -0.08962 0.00075 0.00765 3 R3 0.00178 0.00699 -0.00045 0.01196 4 R4 0.00157 0.00678 -0.00130 0.01572 5 R5 -0.03316 -0.14847 0.00070 0.02162 6 R6 0.00003 0.00168 0.00023 0.02251 7 R7 0.67009 -0.05630 -0.00067 0.02321 8 R8 -0.00162 -0.00269 0.00017 0.02538 9 R9 -0.00131 -0.00685 0.00278 0.02829 10 R10 -0.03290 0.13356 0.00007 0.03308 11 R11 -0.00130 0.00812 -0.01023 0.03630 12 R12 -0.00165 0.00413 0.00492 0.04121 13 R13 0.03206 -0.16226 -0.00318 0.04763 14 R14 0.00002 -0.00184 -0.01044 0.05750 15 R15 0.00154 -0.00601 -0.00367 0.07766 16 R16 0.00180 -0.00437 0.00062 0.08776 17 A1 0.07596 0.21299 0.00381 0.09300 18 A2 -0.00829 -0.14996 -0.00248 0.09893 19 A3 -0.01264 0.01000 -0.00231 0.11246 20 A4 -0.01956 -0.01056 -0.00133 0.12127 21 A5 0.01149 0.05388 -0.00022 0.12823 22 A6 -0.01513 -0.02062 -0.00109 0.12880 23 A7 -0.00168 -0.00800 -0.00076 0.15041 24 A8 0.00870 -0.01144 -0.00427 0.15330 25 A9 -0.00567 0.01299 0.00047 0.15893 26 A10 -0.06998 -0.24656 -0.00116 0.16627 27 A11 0.00263 0.04842 -0.00362 0.18683 28 A12 0.01203 0.04954 -0.00217 0.29454 29 A13 0.01269 -0.05096 0.00095 0.36035 30 A14 -0.00675 0.03709 -0.00095 0.36040 31 A15 0.01469 0.03408 0.00050 0.36041 32 A16 -0.07090 0.23741 0.00033 0.36058 33 A17 -0.00827 0.04513 -0.00178 0.36066 34 A18 0.01477 -0.03391 0.00047 0.36071 35 A19 0.01511 0.00561 0.00040 0.36092 36 A20 -0.00147 -0.11396 0.00025 0.36126 37 A21 0.01573 -0.01882 -0.00007 0.36381 38 A22 0.00058 -0.04894 0.00116 0.36421 39 A23 -0.00837 0.00213 -0.00011 0.44133 40 A24 0.00942 0.03706 -0.00166 0.45652 41 A25 0.07621 -0.21643 -0.00166 0.52522 42 A26 0.01094 -0.02256 -0.00039 0.58157 43 A27 -0.02084 0.01280 0.000001000.00000 44 A28 -0.01547 0.02871 0.000001000.00000 45 A29 -0.00573 0.08668 0.000001000.00000 46 A30 -0.01534 0.02526 0.000001000.00000 47 D1 0.06877 0.16945 0.000001000.00000 48 D2 0.06503 0.18955 0.000001000.00000 49 D3 0.06106 0.23882 0.000001000.00000 50 D4 0.05732 0.25892 0.000001000.00000 51 D5 -0.00307 -0.02789 0.000001000.00000 52 D6 -0.00681 -0.00780 0.000001000.00000 53 D7 0.00260 0.09906 0.000001000.00000 54 D8 0.03821 0.02094 0.000001000.00000 55 D9 0.08894 -0.01373 0.000001000.00000 56 D10 -0.08721 0.08507 0.000001000.00000 57 D11 -0.05160 0.00695 0.000001000.00000 58 D12 -0.00087 -0.02772 0.000001000.00000 59 D13 -0.03625 0.03044 0.000001000.00000 60 D14 -0.00064 -0.04768 0.000001000.00000 61 D15 0.05009 -0.08235 0.000001000.00000 62 D16 0.05681 0.11635 0.000001000.00000 63 D17 0.04604 0.21209 0.000001000.00000 64 D18 -0.01713 -0.06282 0.000001000.00000 65 D19 0.06316 0.09160 0.000001000.00000 66 D20 0.05239 0.18734 0.000001000.00000 67 D21 -0.01078 -0.08756 0.000001000.00000 68 D22 0.00005 0.11881 0.000001000.00000 69 D23 0.04199 0.03518 0.000001000.00000 70 D24 0.08799 0.02611 0.000001000.00000 71 D25 -0.08780 -0.06304 0.000001000.00000 72 D26 -0.04586 -0.14667 0.000001000.00000 73 D27 0.00014 -0.15574 0.000001000.00000 74 D28 -0.04147 0.00877 0.000001000.00000 75 D29 0.00047 -0.07486 0.000001000.00000 76 D30 0.04648 -0.08393 0.000001000.00000 77 D31 -0.05515 0.13126 0.000001000.00000 78 D32 -0.06183 0.15122 0.000001000.00000 79 D33 0.01768 -0.09210 0.000001000.00000 80 D34 0.01100 -0.07214 0.000001000.00000 81 D35 -0.04558 0.16702 0.000001000.00000 82 D36 -0.05226 0.18698 0.000001000.00000 83 D37 -0.06683 0.13191 0.000001000.00000 84 D38 0.00347 -0.04637 0.000001000.00000 85 D39 -0.06156 0.19048 0.000001000.00000 86 D40 -0.06375 0.10389 0.000001000.00000 87 D41 0.00655 -0.07439 0.000001000.00000 88 D42 -0.05848 0.16247 0.000001000.00000 RFO step: Lambda0=8.467760902D-06 Lambda=-5.96593724D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03615970 RMS(Int)= 0.00072195 Iteration 2 RMS(Cart)= 0.00063004 RMS(Int)= 0.00036208 Iteration 3 RMS(Cart)= 0.00000038 RMS(Int)= 0.00036208 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61886 -0.00122 0.00000 0.00295 0.00328 2.62213 R2 5.80420 0.00624 0.00000 0.11492 0.11465 5.91884 R3 2.03534 -0.00106 0.00000 -0.00239 -0.00239 2.03295 R4 2.02901 0.00109 0.00000 0.00149 0.00149 2.03050 R5 2.63522 -0.00147 0.00000 -0.01042 -0.01022 2.62500 R6 2.03233 0.00045 0.00000 0.00091 0.00091 2.03324 R7 6.17537 -0.01063 0.00000 -0.19883 -0.19903 5.97635 R8 2.03059 0.00062 0.00000 0.00240 0.00240 2.03299 R9 2.02964 -0.00075 0.00000 -0.00034 -0.00034 2.02930 R10 2.62854 -0.00032 0.00000 -0.00325 -0.00305 2.62549 R11 2.02855 0.00018 0.00000 0.00177 0.00177 2.03032 R12 2.03344 -0.00096 0.00000 -0.00081 -0.00081 2.03262 R13 2.63127 0.00070 0.00000 -0.00451 -0.00418 2.62709 R14 2.03318 0.00068 0.00000 0.00058 0.00058 2.03376 R15 2.03136 0.00092 0.00000 -0.00052 -0.00052 2.03084 R16 2.03330 0.00025 0.00000 0.00026 0.00026 2.03356 A1 1.01224 -0.00019 0.00000 -0.00083 -0.00071 1.01153 A2 2.09186 -0.00088 0.00000 -0.01329 -0.01378 2.07808 A3 2.03603 0.00262 0.00000 0.03535 0.03510 2.07113 A4 2.49885 -0.00098 0.00000 -0.03271 -0.03298 2.46587 A5 1.67373 0.00008 0.00000 0.01255 0.01244 1.68617 A6 1.98120 -0.00001 0.00000 0.00408 0.00376 1.98496 A7 2.12035 -0.00177 0.00000 -0.01836 -0.01859 2.10175 A8 2.04813 0.00328 0.00000 0.01718 0.01707 2.06519 A9 2.06996 -0.00185 0.00000 -0.00748 -0.00753 2.06242 A10 0.97059 0.00274 0.00000 0.03009 0.03058 1.00117 A11 2.04819 -0.00047 0.00000 0.01993 0.02031 2.06850 A12 2.09627 -0.00071 0.00000 -0.01847 -0.01953 2.07674 A13 2.45939 -0.00114 0.00000 -0.00657 -0.00781 2.45157 A14 1.67914 0.00067 0.00000 0.01502 0.01585 1.69499 A15 2.01614 -0.00013 0.00000 -0.02095 -0.02107 1.99507 A16 0.98038 0.00149 0.00000 0.02556 0.02536 1.00574 A17 1.69116 0.00019 0.00000 0.00410 0.00423 1.69538 A18 2.42803 -0.00010 0.00000 0.01964 0.01929 2.44732 A19 2.07069 0.00055 0.00000 0.00469 0.00454 2.07523 A20 2.06846 0.00039 0.00000 0.00864 0.00798 2.07644 A21 2.02093 -0.00115 0.00000 -0.03038 -0.03022 1.99071 A22 2.12178 -0.00214 0.00000 -0.02129 -0.02033 2.10145 A23 2.03314 0.00303 0.00000 0.02926 0.02876 2.06189 A24 2.06662 -0.00073 0.00000 -0.00270 -0.00316 2.06345 A25 1.02918 0.00029 0.00000 -0.02003 -0.01990 1.00928 A26 1.71744 -0.00098 0.00000 -0.01833 -0.01792 1.69953 A27 2.46880 -0.00027 0.00000 -0.01069 -0.01144 2.45737 A28 2.05105 0.00185 0.00000 0.02216 0.02158 2.07263 A29 2.10532 -0.00268 0.00000 -0.02763 -0.02826 2.07706 A30 1.94701 0.00161 0.00000 0.03494 0.03502 1.98203 D1 0.79604 -0.00131 0.00000 -0.02529 -0.02530 0.77074 D2 -2.02408 0.00017 0.00000 0.00597 0.00599 -2.01809 D3 -3.09855 -0.00225 0.00000 -0.06041 -0.06035 3.12429 D4 0.36452 -0.00076 0.00000 -0.02916 -0.02907 0.33545 D5 -0.59567 0.00061 0.00000 -0.01585 -0.01584 -0.61151 D6 2.86740 0.00209 0.00000 0.01541 0.01544 2.88284 D7 3.10377 0.00124 0.00000 0.03384 0.03419 3.13796 D8 1.05930 -0.00149 0.00000 -0.00608 -0.00607 1.05323 D9 -1.40831 -0.00273 0.00000 -0.03097 -0.03058 -1.43889 D10 1.38768 0.00256 0.00000 0.04354 0.04358 1.43126 D11 -0.65679 -0.00017 0.00000 0.00362 0.00332 -0.65347 D12 -3.12440 -0.00141 0.00000 -0.02126 -0.02119 3.13759 D13 -1.12239 0.00437 0.00000 0.06819 0.06831 -1.05407 D14 3.11633 0.00164 0.00000 0.02827 0.02806 -3.13880 D15 0.64872 0.00040 0.00000 0.00339 0.00354 0.65226 D16 -0.78359 -0.00002 0.00000 0.01716 0.01712 -0.76647 D17 -3.13669 0.00102 0.00000 0.03264 0.03194 -3.10475 D18 0.53927 0.00367 0.00000 0.07769 0.07729 0.61656 D19 2.03264 -0.00061 0.00000 -0.01012 -0.00973 2.02291 D20 -0.32046 0.00042 0.00000 0.00535 0.00509 -0.31537 D21 -2.92768 0.00307 0.00000 0.05041 0.05044 -2.87725 D22 3.13711 -0.00025 0.00000 0.00320 0.00317 3.14028 D23 -1.05149 -0.00008 0.00000 -0.00025 -0.00010 -1.05158 D24 1.46223 -0.00258 0.00000 -0.02787 -0.02799 1.43424 D25 -1.53477 0.00297 0.00000 0.07765 0.07760 -1.45718 D26 0.55981 0.00315 0.00000 0.07420 0.07433 0.63414 D27 3.07354 0.00065 0.00000 0.04658 0.04643 3.11997 D28 0.99943 0.00197 0.00000 0.04666 0.04643 1.04586 D29 3.09402 0.00215 0.00000 0.04321 0.04316 3.13718 D30 -0.67544 -0.00035 0.00000 0.01559 0.01527 -0.66018 D31 0.73789 0.00102 0.00000 0.02575 0.02575 0.76364 D32 -2.02764 0.00065 0.00000 0.01037 0.01025 -2.01739 D33 -0.63020 0.00015 0.00000 0.00601 0.00601 -0.62419 D34 2.88745 -0.00021 0.00000 -0.00938 -0.00948 2.87797 D35 3.04514 0.00092 0.00000 0.04918 0.04954 3.09468 D36 0.27961 0.00055 0.00000 0.03379 0.03404 0.31365 D37 -0.78976 0.00044 0.00000 0.01947 0.02021 -0.76955 D38 0.65961 -0.00191 0.00000 -0.03140 -0.03139 0.62822 D39 3.14091 0.00000 0.00000 0.02976 0.02934 -3.11294 D40 1.96883 0.00158 0.00000 0.04164 0.04233 2.01116 D41 -2.86499 -0.00078 0.00000 -0.00923 -0.00927 -2.87426 D42 -0.38368 0.00113 0.00000 0.05193 0.05146 -0.33223 Item Value Threshold Converged? Maximum Force 0.010632 0.000450 NO RMS Force 0.002006 0.000300 NO Maximum Displacement 0.104045 0.001800 NO RMS Displacement 0.036096 0.001200 NO Predicted change in Energy=-3.340244D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.970335 1.746201 0.974217 2 6 0 -4.602479 2.329579 -0.229824 3 6 0 -3.647449 1.728493 -1.039874 4 6 0 -3.305869 1.990499 2.093235 5 6 0 -2.347754 1.386815 1.288326 6 6 0 -1.976486 1.966925 0.080736 7 1 0 -5.700407 2.238706 1.592085 8 1 0 -4.801885 3.377358 -0.371435 9 1 0 -2.153745 0.337748 1.430003 10 1 0 -1.930953 3.038584 0.014425 11 1 0 -1.251716 1.466493 -0.537562 12 1 0 -5.001264 0.674130 1.039352 13 1 0 -3.360226 2.224695 -1.950180 14 1 0 -3.606787 0.656524 -1.088933 15 1 0 -3.341836 3.063177 2.142216 16 1 0 -3.607527 1.499691 3.001565 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387574 0.000000 3 C 2.409752 1.389089 0.000000 4 C 2.020478 2.681935 3.162546 0.000000 5 C 2.665662 2.877042 2.688209 1.389351 0.000000 6 C 3.132117 2.669045 2.026014 2.412046 1.390195 7 H 1.075791 2.129097 3.376709 2.458978 3.472502 8 H 2.121280 1.075945 2.120917 3.199381 3.569289 9 H 3.181927 3.566330 3.204000 2.121050 1.076221 10 H 3.439374 2.774779 2.402966 2.703761 2.127179 11 H 4.023908 3.473792 2.461808 3.378641 2.131083 12 H 1.074493 2.123758 2.695863 2.391205 2.758808 13 H 3.372463 2.124575 1.075811 4.050556 3.495006 14 H 2.702452 2.128047 1.073861 3.463558 2.787445 15 H 2.398053 2.784594 3.464171 1.074398 2.127796 16 H 2.455230 3.481453 4.048108 1.075619 2.129544 6 7 8 9 10 6 C 0.000000 7 H 4.028104 0.000000 8 H 3.190087 2.441163 0.000000 9 H 2.122772 4.027247 4.415546 0.000000 10 H 1.074674 4.163844 2.916488 3.057452 0.000000 11 H 1.076112 4.992250 4.035183 2.441113 1.799312 12 H 3.426302 1.800615 3.055735 2.893808 4.008482 13 H 2.470992 4.245501 2.428878 4.054849 2.562208 14 H 2.396488 3.751586 3.057123 2.925403 3.114487 15 H 2.704746 2.558370 2.923849 3.057249 2.553172 16 H 3.377847 2.629244 4.040947 2.435858 3.755276 11 12 13 14 15 11 H 0.000000 12 H 4.144105 0.000000 13 H 2.648806 3.746273 0.000000 14 H 2.550768 2.544498 1.806017 0.000000 15 H 3.754892 3.110878 4.177451 4.037636 0.000000 16 H 4.251632 2.544471 5.010646 4.176494 1.803763 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.808004 1.314466 -0.258242 2 6 0 1.398363 0.180437 0.281032 3 6 0 1.134245 -1.073099 -0.256051 4 6 0 -1.130367 1.073629 0.258523 5 6 0 -1.400491 -0.178120 -0.280415 6 6 0 -0.810798 -1.317152 0.255786 7 1 0 1.015253 2.272575 0.184929 8 1 0 1.780608 0.232386 1.285446 9 1 0 -1.778929 -0.226515 -1.286742 10 1 0 -0.657084 -1.368391 1.318174 11 1 0 -1.014882 -2.272321 -0.195898 12 1 0 0.644115 1.355230 -1.319381 13 1 0 1.581220 -1.934972 0.207368 14 1 0 0.991546 -1.165436 -1.316376 15 1 0 -0.991022 1.162848 1.320103 16 1 0 -1.564564 1.943624 -0.201409 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5945860 4.0289643 2.4732835 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7617314314 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Computational\Tutorial\Chair Boat\boat_ts_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.980102 -0.003864 -0.003680 0.198422 Ang= -22.90 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724649. 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) = -231.619230637 A.U. after 13 cycles NFock= 13 Conv=0.72D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001611033 -0.000616795 0.001437403 2 6 0.000060257 -0.000157661 -0.000923866 3 6 -0.000105890 0.002007945 0.001737546 4 6 -0.000365954 -0.000604220 -0.001464456 5 6 0.000291240 0.000293261 -0.001375171 6 6 0.001796787 -0.000246050 0.000574267 7 1 0.000251063 0.000326943 0.000392786 8 1 -0.000343223 -0.000205341 -0.000114555 9 1 0.000260083 0.000337199 0.000043247 10 1 -0.000659105 -0.000197931 -0.000200233 11 1 -0.000311844 -0.000343917 -0.000094790 12 1 -0.000249068 0.000139878 0.000068860 13 1 0.001153019 -0.000759112 -0.000168536 14 1 0.000037580 -0.000023403 -0.000371503 15 1 -0.000206956 -0.000198283 0.000081088 16 1 0.000003044 0.000247488 0.000377912 ------------------------------------------------------------------- Cartesian Forces: Max 0.002007945 RMS 0.000724316 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001432448 RMS 0.000386462 Search for a saddle point. Step number 32 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 24 25 26 29 30 31 32 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.14945 0.00196 0.01061 0.01568 0.02205 Eigenvalues --- 0.02220 0.02410 0.02596 0.02880 0.03242 Eigenvalues --- 0.03498 0.04063 0.05123 0.05853 0.07867 Eigenvalues --- 0.08764 0.09119 0.09836 0.11227 0.12028 Eigenvalues --- 0.12726 0.12790 0.15036 0.15202 0.16412 Eigenvalues --- 0.16858 0.18523 0.30091 0.36034 0.36039 Eigenvalues --- 0.36041 0.36058 0.36068 0.36076 0.36110 Eigenvalues --- 0.36126 0.36381 0.36457 0.44102 0.46291 Eigenvalues --- 0.52889 0.582151000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D4 A10 D3 A16 D17 1 0.26020 -0.24756 0.24314 0.23612 0.21808 A25 A1 D20 D36 D39 1 -0.21383 0.21103 0.19616 0.19008 0.18945 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03272 0.14741 -0.00028 -0.14945 2 R2 -0.65673 -0.09167 0.00034 0.00196 3 R3 0.00174 0.00737 -0.00005 0.01061 4 R4 0.00145 0.00708 0.00032 0.01568 5 R5 -0.03257 -0.14603 -0.00001 0.02205 6 R6 0.00000 0.00179 -0.00014 0.02220 7 R7 0.66042 -0.05616 -0.00040 0.02410 8 R8 -0.00171 -0.00264 -0.00056 0.02596 9 R9 -0.00141 -0.00660 0.00027 0.02880 10 R10 -0.03244 0.13332 -0.00123 0.03242 11 R11 -0.00141 0.00824 0.00107 0.03498 12 R12 -0.00171 0.00412 0.00040 0.04063 13 R13 0.03263 -0.16058 -0.00123 0.05123 14 R14 0.00000 -0.00174 0.00035 0.05853 15 R15 0.00145 -0.00576 0.00005 0.07867 16 R16 0.00173 -0.00493 0.00028 0.08764 17 A1 0.07353 0.21103 -0.00060 0.09119 18 A2 -0.00362 -0.14384 0.00000 0.09836 19 A3 -0.01397 0.01345 0.00005 0.11227 20 A4 -0.01754 -0.00594 0.00001 0.12028 21 A5 0.00930 0.04762 -0.00022 0.12726 22 A6 -0.01557 -0.01750 0.00005 0.12790 23 A7 -0.00001 -0.00778 0.00000 0.15036 24 A8 0.00840 -0.01160 -0.00003 0.15202 25 A9 -0.00815 0.01315 0.00105 0.16412 26 A10 -0.07285 -0.24756 -0.00018 0.16858 27 A11 0.00233 0.05022 0.00021 0.18523 28 A12 0.01433 0.05889 0.00124 0.30091 29 A13 0.01644 -0.05007 -0.00007 0.36034 30 A14 -0.00903 0.03186 -0.00003 0.36039 31 A15 0.01559 0.03792 0.00001 0.36041 32 A16 -0.07313 0.23612 -0.00001 0.36058 33 A17 -0.00898 0.04195 0.00003 0.36068 34 A18 0.01706 -0.03018 0.00015 0.36076 35 A19 0.01459 -0.00052 0.00034 0.36110 36 A20 0.00171 -0.11352 0.00002 0.36126 37 A21 0.01577 -0.02158 0.00005 0.36381 38 A22 0.00008 -0.04407 -0.00045 0.36457 39 A23 -0.00849 -0.00136 0.00000 0.44102 40 A24 0.00866 0.03599 0.00171 0.46291 41 A25 0.07365 -0.21383 0.00114 0.52889 42 A26 0.00955 -0.01992 -0.00020 0.58215 43 A27 -0.01759 0.00972 0.000001000.00000 44 A28 -0.01463 0.02299 0.000001000.00000 45 A29 -0.00315 0.08034 0.000001000.00000 46 A30 -0.01560 0.02464 0.000001000.00000 47 D1 0.06310 0.16870 0.000001000.00000 48 D2 0.06396 0.18576 0.000001000.00000 49 D3 0.05528 0.24314 0.000001000.00000 50 D4 0.05614 0.26020 0.000001000.00000 51 D5 -0.00961 -0.02873 0.000001000.00000 52 D6 -0.00875 -0.01168 0.000001000.00000 53 D7 0.00031 0.09494 0.000001000.00000 54 D8 0.03925 0.01028 0.000001000.00000 55 D9 0.08815 -0.02330 0.000001000.00000 56 D10 -0.08804 0.08391 0.000001000.00000 57 D11 -0.04909 -0.00074 0.000001000.00000 58 D12 -0.00019 -0.03433 0.000001000.00000 59 D13 -0.03911 0.03239 0.000001000.00000 60 D14 -0.00017 -0.05226 0.000001000.00000 61 D15 0.04874 -0.08585 0.000001000.00000 62 D16 0.06138 0.10593 0.000001000.00000 63 D17 0.05256 0.21808 0.000001000.00000 64 D18 -0.01180 -0.06472 0.000001000.00000 65 D19 0.06379 0.08401 0.000001000.00000 66 D20 0.05497 0.19616 0.000001000.00000 67 D21 -0.00939 -0.08663 0.000001000.00000 68 D22 0.00022 0.10889 0.000001000.00000 69 D23 0.03973 0.02889 0.000001000.00000 70 D24 0.08790 0.01414 0.000001000.00000 71 D25 -0.08770 -0.06660 0.000001000.00000 72 D26 -0.04819 -0.14660 0.000001000.00000 73 D27 -0.00002 -0.16134 0.000001000.00000 74 D28 -0.03957 0.00311 0.000001000.00000 75 D29 -0.00005 -0.07689 0.000001000.00000 76 D30 0.04811 -0.09163 0.000001000.00000 77 D31 -0.06091 0.12712 0.000001000.00000 78 D32 -0.06344 0.14854 0.000001000.00000 79 D33 0.01189 -0.09078 0.000001000.00000 80 D34 0.00936 -0.06936 0.000001000.00000 81 D35 -0.05290 0.16866 0.000001000.00000 82 D36 -0.05543 0.19008 0.000001000.00000 83 D37 -0.06317 0.13944 0.000001000.00000 84 D38 0.00965 -0.04708 0.000001000.00000 85 D39 -0.05512 0.18945 0.000001000.00000 86 D40 -0.06410 0.11044 0.000001000.00000 87 D41 0.00872 -0.07608 0.000001000.00000 88 D42 -0.05605 0.16045 0.000001000.00000 RFO step: Lambda0=5.230233853D-07 Lambda=-2.22322171D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02037238 RMS(Int)= 0.00021550 Iteration 2 RMS(Cart)= 0.00021901 RMS(Int)= 0.00007857 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00007857 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62213 0.00143 0.00000 0.00799 0.00805 2.63019 R2 5.91884 0.00102 0.00000 0.03301 0.03299 5.95183 R3 2.03295 0.00020 0.00000 0.00117 0.00117 2.03412 R4 2.03050 -0.00013 0.00000 -0.00108 -0.00108 2.02942 R5 2.62500 0.00043 0.00000 -0.00089 -0.00082 2.62418 R6 2.03324 -0.00012 0.00000 -0.00073 -0.00073 2.03251 R7 5.97635 -0.00139 0.00000 -0.03346 -0.03355 5.94280 R8 2.03299 0.00010 0.00000 0.00043 0.00043 2.03342 R9 2.02930 0.00004 0.00000 0.00011 0.00011 2.02941 R10 2.62549 0.00047 0.00000 0.00437 0.00444 2.62993 R11 2.03032 -0.00019 0.00000 -0.00101 -0.00101 2.02931 R12 2.03262 0.00021 0.00000 0.00152 0.00152 2.03414 R13 2.62709 -0.00106 0.00000 -0.00508 -0.00502 2.62207 R14 2.03376 -0.00028 0.00000 -0.00174 -0.00174 2.03203 R15 2.03084 -0.00021 0.00000 -0.00166 -0.00166 2.02918 R16 2.03356 0.00000 0.00000 0.00003 0.00003 2.03358 A1 1.01153 -0.00065 0.00000 -0.01031 -0.01036 1.00117 A2 2.07808 0.00032 0.00000 -0.01035 -0.01058 2.06750 A3 2.07113 0.00010 0.00000 0.00321 0.00326 2.07439 A4 2.46587 0.00011 0.00000 -0.01292 -0.01312 2.45275 A5 1.68617 0.00010 0.00000 0.02145 0.02146 1.70763 A6 1.98496 -0.00014 0.00000 0.00312 0.00317 1.98813 A7 2.10175 0.00062 0.00000 0.00612 0.00623 2.10799 A8 2.06519 -0.00034 0.00000 -0.00404 -0.00412 2.06107 A9 2.06242 -0.00033 0.00000 -0.00514 -0.00519 2.05723 A10 1.00117 -0.00005 0.00000 0.00668 0.00672 1.00789 A11 2.06850 0.00041 0.00000 0.01147 0.01138 2.07988 A12 2.07674 -0.00001 0.00000 -0.00158 -0.00159 2.07515 A13 2.45157 0.00003 0.00000 0.00541 0.00527 2.45685 A14 1.69499 0.00012 0.00000 -0.01302 -0.01309 1.68190 A15 1.99507 -0.00034 0.00000 -0.00431 -0.00433 1.99074 A16 1.00574 -0.00030 0.00000 -0.00117 -0.00123 1.00451 A17 1.69538 -0.00015 0.00000 0.01511 0.01511 1.71049 A18 2.44732 0.00047 0.00000 -0.01082 -0.01080 2.43652 A19 2.07523 -0.00005 0.00000 0.00579 0.00578 2.08100 A20 2.07644 0.00034 0.00000 -0.00237 -0.00238 2.07406 A21 1.99071 -0.00026 0.00000 -0.00439 -0.00437 1.98635 A22 2.10145 0.00038 0.00000 0.00280 0.00290 2.10435 A23 2.06189 -0.00011 0.00000 0.00064 0.00060 2.06250 A24 2.06345 -0.00029 0.00000 -0.00381 -0.00386 2.05959 A25 1.00928 -0.00020 0.00000 0.00002 0.00011 1.00939 A26 1.69953 -0.00041 0.00000 -0.02686 -0.02692 1.67260 A27 2.45737 0.00007 0.00000 0.00427 0.00408 2.46145 A28 2.07263 0.00001 0.00000 0.00059 0.00035 2.07298 A29 2.07706 0.00006 0.00000 0.01539 0.01522 2.09228 A30 1.98203 0.00026 0.00000 0.00399 0.00367 1.98571 D1 0.77074 -0.00064 0.00000 0.00032 0.00036 0.77110 D2 -2.01809 -0.00038 0.00000 0.01106 0.01104 -2.00705 D3 3.12429 -0.00073 0.00000 -0.01330 -0.01313 3.11115 D4 0.33545 -0.00047 0.00000 -0.00257 -0.00245 0.33300 D5 -0.61151 -0.00026 0.00000 -0.01949 -0.01947 -0.63098 D6 2.88284 -0.00001 0.00000 -0.00875 -0.00878 2.87406 D7 3.13796 -0.00003 0.00000 0.02314 0.02323 -3.12200 D8 1.05323 -0.00034 0.00000 0.00500 0.00507 1.05831 D9 -1.43889 -0.00020 0.00000 0.04656 0.04662 -1.39227 D10 1.43126 0.00025 0.00000 0.04651 0.04644 1.47770 D11 -0.65347 -0.00007 0.00000 0.02837 0.02829 -0.62518 D12 3.13759 0.00007 0.00000 0.06992 0.06984 -3.07576 D13 -1.05407 0.00017 0.00000 0.01527 0.01528 -1.03879 D14 -3.13880 -0.00014 0.00000 -0.00287 -0.00287 3.14151 D15 0.65226 0.00000 0.00000 0.03869 0.03867 0.69093 D16 -0.76647 0.00015 0.00000 0.00936 0.00940 -0.75708 D17 -3.10475 0.00028 0.00000 0.00617 0.00608 -3.09867 D18 0.61656 0.00029 0.00000 -0.00271 -0.00271 0.61385 D19 2.02291 -0.00010 0.00000 -0.00115 -0.00106 2.02185 D20 -0.31537 0.00002 0.00000 -0.00433 -0.00437 -0.31974 D21 -2.87725 0.00003 0.00000 -0.01322 -0.01317 -2.89041 D22 3.14028 -0.00020 0.00000 0.02070 0.02064 -3.12226 D23 -1.05158 -0.00009 0.00000 0.01797 0.01795 -1.03363 D24 1.43424 -0.00019 0.00000 0.02074 0.02070 1.45494 D25 -1.45718 0.00041 0.00000 0.04455 0.04455 -1.41262 D26 0.63414 0.00051 0.00000 0.04182 0.04186 0.67600 D27 3.11997 0.00042 0.00000 0.04459 0.04461 -3.11861 D28 1.04586 -0.00011 0.00000 0.01543 0.01540 1.06127 D29 3.13718 -0.00001 0.00000 0.01270 0.01271 -3.13329 D30 -0.66018 -0.00011 0.00000 0.01547 0.01546 -0.64472 D31 0.76364 -0.00047 0.00000 0.00551 0.00548 0.76912 D32 -2.01739 -0.00033 0.00000 0.00743 0.00741 -2.00998 D33 -0.62419 -0.00011 0.00000 -0.01000 -0.01001 -0.63419 D34 2.87797 0.00004 0.00000 -0.00807 -0.00808 2.86989 D35 3.09468 -0.00008 0.00000 -0.00678 -0.00678 3.08789 D36 0.31365 0.00006 0.00000 -0.00486 -0.00486 0.30879 D37 -0.76955 0.00048 0.00000 0.01623 0.01623 -0.75332 D38 0.62822 -0.00021 0.00000 -0.02062 -0.02067 0.60755 D39 -3.11294 0.00044 0.00000 0.01633 0.01633 -3.09661 D40 2.01116 0.00038 0.00000 0.01520 0.01521 2.02637 D41 -2.87426 -0.00032 0.00000 -0.02165 -0.02169 -2.89595 D42 -0.33223 0.00034 0.00000 0.01531 0.01531 -0.31692 Item Value Threshold Converged? Maximum Force 0.001432 0.000450 NO RMS Force 0.000386 0.000300 NO Maximum Displacement 0.068760 0.001800 NO RMS Displacement 0.020423 0.001200 NO Predicted change in Energy=-1.124536D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.979425 1.758066 0.983279 2 6 0 -4.599801 2.326167 -0.229301 3 6 0 -3.640920 1.718803 -1.029313 4 6 0 -3.308333 1.975749 2.087269 5 6 0 -2.339810 1.388011 1.278967 6 6 0 -1.970693 1.976881 0.078030 7 1 0 -5.705236 2.275092 1.587051 8 1 0 -4.788459 3.374480 -0.378540 9 1 0 -2.134921 0.340802 1.411825 10 1 0 -1.954468 3.048480 0.011297 11 1 0 -1.250952 1.491684 -0.558055 12 1 0 -5.031724 0.688203 1.060527 13 1 0 -3.337937 2.200802 -1.942406 14 1 0 -3.598893 0.646317 -1.065526 15 1 0 -3.355701 3.046430 2.154931 16 1 0 -3.609445 1.469651 2.988313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391835 0.000000 3 C 2.417367 1.388655 0.000000 4 C 2.014629 2.675291 3.144793 0.000000 5 C 2.681779 2.874469 2.670294 1.391698 0.000000 6 C 3.149575 2.669955 2.020513 2.413778 1.387539 7 H 1.076410 2.126906 3.378790 2.466773 3.493984 8 H 2.122219 1.075557 2.116983 3.198037 3.562201 9 H 3.206788 3.565193 3.182150 2.122774 1.075303 10 H 3.429328 2.752710 2.386427 2.700623 2.124296 11 H 4.043288 3.466876 2.446552 3.385982 2.137992 12 H 1.073922 2.129117 2.713651 2.383705 2.789955 13 H 3.383804 2.131372 1.076039 4.036064 3.469025 14 H 2.709143 2.126731 1.073920 3.433938 2.762616 15 H 2.380994 2.784085 3.461699 1.073862 2.133003 16 H 2.445443 3.473826 4.025468 1.076422 2.130846 6 7 8 9 10 6 C 0.000000 7 H 4.038921 0.000000 8 H 3.178293 2.431601 0.000000 9 H 2.117247 4.064398 4.410201 0.000000 10 H 1.073798 4.141183 2.879194 3.053778 0.000000 11 H 1.076126 5.005582 4.011372 2.446704 1.800753 12 H 3.463509 1.802516 3.057151 2.938633 4.017623 13 H 2.449829 4.250493 2.434586 4.019666 2.539587 14 H 2.393565 3.758424 3.054486 2.893755 3.103879 15 H 2.715824 2.537275 2.928974 3.059891 2.560982 16 H 3.378245 2.646623 4.044026 2.435946 3.754235 11 12 13 14 15 11 H 0.000000 12 H 4.190420 0.000000 13 H 2.602841 3.764900 0.000000 14 H 2.546566 2.564149 1.803730 0.000000 15 H 3.769284 3.093219 4.183727 4.023807 0.000000 16 H 4.259073 2.519900 4.992023 4.136617 1.801429 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.018141 1.177509 -0.246134 2 6 0 1.407700 -0.052455 0.276010 3 6 0 0.931288 -1.238203 -0.267494 4 6 0 -0.934109 1.240713 0.247279 5 6 0 -1.411611 0.042898 -0.276224 6 6 0 -1.016367 -1.171589 0.266056 7 1 0 1.387639 2.073667 0.221874 8 1 0 1.789885 -0.077847 1.281055 9 1 0 -1.798802 0.045831 -1.279395 10 1 0 -0.846525 -1.234226 1.324484 11 1 0 -1.359524 -2.091987 -0.173443 12 1 0 0.873474 1.268032 -1.306409 13 1 0 1.217733 -2.173236 0.181419 14 1 0 0.765767 -1.293769 -1.327125 15 1 0 -0.780693 1.325848 1.306711 16 1 0 -1.219211 2.164448 -0.226129 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5815447 4.0480333 2.4738428 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.8240050926 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.13D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Computational\Tutorial\Chair Boat\boat_ts_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996632 -0.000689 -0.000882 0.082000 Ang= -9.41 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724663. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619204719 A.U. after 11 cycles NFock= 11 Conv=0.82D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001244942 0.000182302 -0.001699234 2 6 0.000639121 -0.000443787 -0.000722624 3 6 -0.001947823 0.000539817 0.000648331 4 6 -0.001927847 -0.000636799 -0.000639386 5 6 0.000064165 -0.000126786 -0.000134916 6 6 -0.000180982 0.001038647 0.000179711 7 1 0.000851363 -0.000377313 0.000903843 8 1 -0.000776912 0.000214433 -0.000098043 9 1 0.000161194 -0.000369409 0.000554143 10 1 0.000646699 0.000343425 0.000066464 11 1 0.000282560 -0.000566022 0.001365954 12 1 -0.000530014 -0.000305598 -0.000333496 13 1 -0.000453660 -0.000160048 -0.000042549 14 1 0.000043655 -0.000112386 -0.000371080 15 1 0.001118083 0.000277111 0.000140497 16 1 0.000765456 0.000502411 0.000182384 ------------------------------------------------------------------- Cartesian Forces: Max 0.001947823 RMS 0.000714809 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002299546 RMS 0.000663268 Search for a saddle point. Step number 33 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 23 24 26 27 29 30 31 32 33 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.14703 0.00469 0.01130 0.01607 0.02175 Eigenvalues --- 0.02205 0.02462 0.02767 0.02861 0.03083 Eigenvalues --- 0.03374 0.04074 0.05177 0.05860 0.07817 Eigenvalues --- 0.08541 0.09077 0.09834 0.11230 0.12024 Eigenvalues --- 0.12686 0.12792 0.15019 0.15194 0.16501 Eigenvalues --- 0.16891 0.18126 0.30070 0.36034 0.36038 Eigenvalues --- 0.36041 0.36060 0.36068 0.36076 0.36113 Eigenvalues --- 0.36126 0.36381 0.36465 0.44134 0.46324 Eigenvalues --- 0.53001 0.578051000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D4 A10 D3 A16 D17 1 0.25380 -0.24474 0.23179 0.23130 0.22920 A25 A1 D20 D39 D2 1 -0.21262 0.20443 0.20316 0.19704 0.19500 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03235 0.15097 0.00257 -0.14703 2 R2 -0.65918 -0.08301 -0.00052 0.00469 3 R3 0.00172 0.00728 -0.00032 0.01130 4 R4 0.00143 0.00666 0.00040 0.01607 5 R5 -0.03293 -0.14667 -0.00027 0.02175 6 R6 0.00000 0.00149 0.00017 0.02205 7 R7 0.65876 -0.06065 -0.00029 0.02462 8 R8 -0.00172 -0.00269 -0.00125 0.02767 9 R9 -0.00143 -0.00700 -0.00011 0.02861 10 R10 -0.03212 0.13656 -0.00033 0.03083 11 R11 -0.00143 0.00718 0.00030 0.03374 12 R12 -0.00172 0.00451 -0.00063 0.04074 13 R13 0.03296 -0.16217 0.00042 0.05177 14 R14 0.00000 -0.00250 0.00040 0.05860 15 R15 0.00143 -0.00637 -0.00049 0.07817 16 R16 0.00172 -0.00464 -0.00045 0.08541 17 A1 0.07291 0.20443 0.00080 0.09077 18 A2 -0.00278 -0.14102 -0.00057 0.09834 19 A3 -0.01493 0.01087 0.00006 0.11230 20 A4 -0.01610 -0.01705 -0.00004 0.12024 21 A5 0.00932 0.05673 -0.00017 0.12686 22 A6 -0.01563 -0.01649 -0.00063 0.12792 23 A7 0.00065 -0.00622 -0.00023 0.15019 24 A8 0.00841 -0.01090 -0.00050 0.15194 25 A9 -0.00911 0.00934 -0.00125 0.16501 26 A10 -0.07329 -0.24474 0.00092 0.16891 27 A11 0.00236 0.05854 0.00227 0.18126 28 A12 0.01376 0.05847 -0.00219 0.30070 29 A13 0.01707 -0.04967 0.00009 0.36034 30 A14 -0.00840 0.02138 -0.00008 0.36038 31 A15 0.01564 0.03719 0.00002 0.36041 32 A16 -0.07333 0.23130 -0.00022 0.36060 33 A17 -0.00900 0.05076 -0.00013 0.36068 34 A18 0.01712 -0.04658 -0.00010 0.36076 35 A19 0.01478 0.00436 -0.00063 0.36113 36 A20 0.00146 -0.11257 0.00001 0.36126 37 A21 0.01576 -0.01951 0.00003 0.36381 38 A22 -0.00042 -0.04161 0.00088 0.36465 39 A23 -0.00849 -0.00071 0.00021 0.44134 40 A24 0.00892 0.03319 -0.00189 0.46324 41 A25 0.07316 -0.21262 -0.00103 0.53001 42 A26 0.00819 -0.03718 -0.00290 0.57805 43 A27 -0.01768 0.01623 0.000001000.00000 44 A28 -0.01336 0.01857 0.000001000.00000 45 A29 -0.00211 0.09192 0.000001000.00000 46 A30 -0.01573 0.02148 0.000001000.00000 47 D1 0.06145 0.17299 0.000001000.00000 48 D2 0.06345 0.19500 0.000001000.00000 49 D3 0.05302 0.23179 0.000001000.00000 50 D4 0.05503 0.25380 0.000001000.00000 51 D5 -0.01106 -0.03278 0.000001000.00000 52 D6 -0.00905 -0.01077 0.000001000.00000 53 D7 -0.00075 0.11296 0.000001000.00000 54 D8 0.03928 0.01212 0.000001000.00000 55 D9 0.08774 0.01268 0.000001000.00000 56 D10 -0.08815 0.10236 0.000001000.00000 57 D11 -0.04811 0.00151 0.000001000.00000 58 D12 0.00035 0.00208 0.000001000.00000 59 D13 -0.03962 0.04741 0.000001000.00000 60 D14 0.00042 -0.05343 0.000001000.00000 61 D15 0.04888 -0.05287 0.000001000.00000 62 D16 0.06167 0.10970 0.000001000.00000 63 D17 0.05420 0.22920 0.000001000.00000 64 D18 -0.01088 -0.07432 0.000001000.00000 65 D19 0.06319 0.08365 0.000001000.00000 66 D20 0.05572 0.20316 0.000001000.00000 67 D21 -0.00935 -0.10036 0.000001000.00000 68 D22 0.00114 0.12476 0.000001000.00000 69 D23 0.03946 0.05058 0.000001000.00000 70 D24 0.08765 0.02999 0.000001000.00000 71 D25 -0.08709 -0.03666 0.000001000.00000 72 D26 -0.04877 -0.11084 0.000001000.00000 73 D27 -0.00058 -0.13143 0.000001000.00000 74 D28 -0.03860 0.00983 0.000001000.00000 75 D29 -0.00029 -0.06435 0.000001000.00000 76 D30 0.04790 -0.08495 0.000001000.00000 77 D31 -0.06176 0.13189 0.000001000.00000 78 D32 -0.06363 0.15284 0.000001000.00000 79 D33 0.01094 -0.09025 0.000001000.00000 80 D34 0.00908 -0.06930 0.000001000.00000 81 D35 -0.05363 0.15359 0.000001000.00000 82 D36 -0.05549 0.17455 0.000001000.00000 83 D37 -0.06125 0.14694 0.000001000.00000 84 D38 0.01101 -0.06602 0.000001000.00000 85 D39 -0.05462 0.19704 0.000001000.00000 86 D40 -0.06291 0.11920 0.000001000.00000 87 D41 0.00935 -0.09376 0.000001000.00000 88 D42 -0.05628 0.16930 0.000001000.00000 RFO step: Lambda0=4.496073440D-05 Lambda=-2.66863054D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01505321 RMS(Int)= 0.00012545 Iteration 2 RMS(Cart)= 0.00012504 RMS(Int)= 0.00004173 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004173 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63019 -0.00092 0.00000 -0.00522 -0.00518 2.62501 R2 5.95183 0.00019 0.00000 -0.00847 -0.00850 5.94334 R3 2.03412 -0.00025 0.00000 -0.00070 -0.00070 2.03342 R4 2.02942 0.00031 0.00000 0.00064 0.00064 2.03006 R5 2.62418 -0.00218 0.00000 0.00142 0.00146 2.62564 R6 2.03251 0.00036 0.00000 0.00062 0.00062 2.03313 R7 5.94280 0.00117 0.00000 -0.00116 -0.00121 5.94158 R8 2.03342 -0.00016 0.00000 -0.00018 -0.00018 2.03324 R9 2.02941 0.00013 0.00000 0.00062 0.00062 2.03003 R10 2.62993 -0.00039 0.00000 -0.00419 -0.00415 2.62578 R11 2.02931 0.00024 0.00000 0.00068 0.00068 2.02998 R12 2.03414 -0.00030 0.00000 -0.00059 -0.00059 2.03355 R13 2.62207 -0.00057 0.00000 0.00404 0.00408 2.62615 R14 2.03203 0.00046 0.00000 0.00097 0.00097 2.03300 R15 2.02918 0.00035 0.00000 0.00073 0.00073 2.02992 R16 2.03358 -0.00036 0.00000 -0.00018 -0.00018 2.03340 A1 1.00117 0.00230 0.00000 0.00729 0.00729 1.00846 A2 2.06750 -0.00133 0.00000 0.00799 0.00793 2.07543 A3 2.07439 0.00024 0.00000 -0.00136 -0.00135 2.07304 A4 2.45275 -0.00100 0.00000 0.00501 0.00490 2.45765 A5 1.70763 -0.00003 0.00000 -0.01314 -0.01316 1.69447 A6 1.98813 0.00048 0.00000 -0.00178 -0.00181 1.98633 A7 2.10799 -0.00098 0.00000 -0.00550 -0.00544 2.10255 A8 2.06107 0.00008 0.00000 0.00174 0.00171 2.06278 A9 2.05723 0.00096 0.00000 0.00477 0.00475 2.06198 A10 1.00789 -0.00012 0.00000 -0.00066 -0.00064 1.00725 A11 2.07988 0.00022 0.00000 -0.00545 -0.00549 2.07439 A12 2.07515 -0.00010 0.00000 0.00090 0.00086 2.07601 A13 2.45685 0.00039 0.00000 -0.00407 -0.00409 2.45275 A14 1.68190 -0.00002 0.00000 0.01284 0.01282 1.69472 A15 1.99074 -0.00026 0.00000 -0.00214 -0.00216 1.98858 A16 1.00451 0.00206 0.00000 0.00413 0.00410 1.00862 A17 1.71049 -0.00016 0.00000 -0.01346 -0.01346 1.69704 A18 2.43652 -0.00027 0.00000 0.01701 0.01701 2.45353 A19 2.08100 -0.00018 0.00000 -0.00632 -0.00632 2.07468 A20 2.07406 -0.00121 0.00000 0.00294 0.00284 2.07691 A21 1.98635 0.00038 0.00000 -0.00128 -0.00125 1.98509 A22 2.10435 -0.00069 0.00000 -0.00243 -0.00234 2.10201 A23 2.06250 -0.00011 0.00000 0.00057 0.00053 2.06302 A24 2.05959 0.00093 0.00000 0.00316 0.00312 2.06271 A25 1.00939 -0.00030 0.00000 -0.00237 -0.00235 1.00704 A26 1.67260 0.00037 0.00000 0.02065 0.02061 1.69321 A27 2.46145 0.00013 0.00000 -0.00645 -0.00661 2.45484 A28 2.07298 -0.00009 0.00000 0.00083 0.00074 2.07372 A29 2.09228 0.00002 0.00000 -0.01461 -0.01473 2.07755 A30 1.98571 -0.00015 0.00000 0.00187 0.00174 1.98745 D1 0.77110 0.00092 0.00000 -0.00789 -0.00789 0.76321 D2 -2.00705 0.00054 0.00000 -0.01202 -0.01204 -2.01909 D3 3.11115 0.00052 0.00000 -0.00385 -0.00379 3.10736 D4 0.33300 0.00014 0.00000 -0.00798 -0.00794 0.32506 D5 -0.63098 -0.00040 0.00000 0.00413 0.00414 -0.62684 D6 2.87406 -0.00078 0.00000 -0.00001 -0.00001 2.87405 D7 -3.12200 0.00010 0.00000 -0.01660 -0.01659 -3.13859 D8 1.05831 0.00038 0.00000 -0.00438 -0.00436 1.05395 D9 -1.39227 -0.00026 0.00000 -0.04060 -0.04056 -1.43283 D10 1.47770 -0.00085 0.00000 -0.03566 -0.03568 1.44202 D11 -0.62518 -0.00057 0.00000 -0.02343 -0.02345 -0.64863 D12 -3.07576 -0.00122 0.00000 -0.05965 -0.05965 -3.13541 D13 -1.03879 -0.00006 0.00000 -0.01108 -0.01110 -1.04990 D14 3.14151 0.00022 0.00000 0.00114 0.00113 -3.14054 D15 0.69093 -0.00042 0.00000 -0.03508 -0.03507 0.65586 D16 -0.75708 0.00022 0.00000 -0.00355 -0.00354 -0.76062 D17 -3.09867 -0.00015 0.00000 -0.00042 -0.00043 -3.09910 D18 0.61385 0.00019 0.00000 0.01290 0.01290 0.62675 D19 2.02185 0.00043 0.00000 -0.00002 0.00000 2.02185 D20 -0.31974 0.00006 0.00000 0.00310 0.00310 -0.31664 D21 -2.89041 0.00040 0.00000 0.01642 0.01644 -2.87397 D22 -3.12226 0.00008 0.00000 -0.01734 -0.01733 -3.13959 D23 -1.03363 -0.00045 0.00000 -0.01700 -0.01700 -1.05063 D24 1.45494 -0.00037 0.00000 -0.01844 -0.01847 1.43647 D25 -1.41262 0.00013 0.00000 -0.02519 -0.02517 -1.43779 D26 0.67600 -0.00040 0.00000 -0.02485 -0.02483 0.65117 D27 -3.11861 -0.00032 0.00000 -0.02629 -0.02631 3.13827 D28 1.06127 0.00016 0.00000 -0.01004 -0.01004 1.05123 D29 -3.13329 -0.00037 0.00000 -0.00970 -0.00970 3.14019 D30 -0.64472 -0.00029 0.00000 -0.01114 -0.01118 -0.65589 D31 0.76912 0.00105 0.00000 -0.00543 -0.00543 0.76369 D32 -2.00998 0.00044 0.00000 -0.01010 -0.01012 -2.02010 D33 -0.63419 -0.00027 0.00000 0.00546 0.00545 -0.62874 D34 2.86989 -0.00088 0.00000 0.00079 0.00077 2.87066 D35 3.08789 0.00149 0.00000 0.01453 0.01456 3.10245 D36 0.30879 0.00088 0.00000 0.00986 0.00987 0.31866 D37 -0.75332 -0.00018 0.00000 -0.00744 -0.00743 -0.76075 D38 0.60755 0.00019 0.00000 0.01858 0.01856 0.62611 D39 -3.09661 -0.00027 0.00000 -0.00393 -0.00399 -3.10060 D40 2.02637 0.00022 0.00000 -0.00330 -0.00328 2.02310 D41 -2.89595 0.00059 0.00000 0.02272 0.02272 -2.87323 D42 -0.31692 0.00013 0.00000 0.00021 0.00017 -0.31675 Item Value Threshold Converged? Maximum Force 0.002300 0.000450 NO RMS Force 0.000663 0.000300 NO Maximum Displacement 0.046778 0.001800 NO RMS Displacement 0.015042 0.001200 NO Predicted change in Energy=-1.130139D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.976844 1.748621 0.978263 2 6 0 -4.605802 2.328325 -0.228326 3 6 0 -3.643063 1.729137 -1.031211 4 6 0 -3.309722 1.984063 2.084809 5 6 0 -2.344806 1.386594 1.283131 6 6 0 -1.971454 1.969334 0.078023 7 1 0 -5.701627 2.250338 1.595380 8 1 0 -4.806016 3.375631 -0.371815 9 1 0 -2.142892 0.339503 1.425308 10 1 0 -1.932957 3.040735 0.010986 11 1 0 -1.249915 1.467940 -0.543127 12 1 0 -5.016329 0.677272 1.046757 13 1 0 -3.346691 2.220725 -1.941244 14 1 0 -3.602276 0.656860 -1.081836 15 1 0 -3.348746 3.056270 2.137735 16 1 0 -3.607580 1.494269 2.995518 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389095 0.000000 3 C 2.411915 1.389430 0.000000 4 C 2.014739 2.673749 3.144150 0.000000 5 C 2.674253 2.878101 2.675628 1.389503 0.000000 6 C 3.145078 2.676288 2.020488 2.412129 1.389698 7 H 1.076041 2.129042 3.377620 2.455943 3.480202 8 H 2.121097 1.075883 2.120897 3.195365 3.571088 9 H 3.196364 3.571532 3.196260 2.121558 1.075818 10 H 3.445349 2.776491 2.393935 2.704215 2.127005 11 H 4.035270 3.478698 2.456340 3.378643 2.130873 12 H 1.074262 2.126110 2.703744 2.386999 2.774175 13 H 3.376952 2.128621 1.075945 4.033173 3.477951 14 H 2.706545 2.128224 1.074246 3.445968 2.776114 15 H 2.388519 2.776390 3.448206 1.074222 2.127454 16 H 2.451305 3.476388 4.033729 1.076108 2.130367 6 7 8 9 10 6 C 0.000000 7 H 4.036772 0.000000 8 H 3.196055 2.436854 0.000000 9 H 2.121536 4.042871 4.420402 0.000000 10 H 1.074186 4.163881 2.917732 3.056310 0.000000 11 H 1.076030 5.000310 4.039119 2.438343 1.802018 12 H 3.446612 1.801432 3.055768 2.917881 4.020692 13 H 2.455996 4.249037 2.434450 4.040025 2.546029 14 H 2.393208 3.756851 3.056933 2.918268 3.108657 15 H 2.705694 2.545530 2.919498 3.056543 2.554948 16 H 3.378516 2.630031 4.039146 2.438104 3.755443 11 12 13 14 15 11 H 0.000000 12 H 4.163984 0.000000 13 H 2.630187 3.754743 0.000000 14 H 2.545911 2.555556 1.802660 0.000000 15 H 3.756980 3.103336 4.163678 4.023317 0.000000 16 H 4.252209 2.539632 4.996742 4.162463 1.800732 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.982019 1.200059 -0.255336 2 6 0 1.411981 -0.008726 0.277165 3 6 0 0.968911 -1.211818 -0.258346 4 6 0 -0.966782 1.211915 0.255746 5 6 0 -1.412071 0.008647 -0.277716 6 6 0 -0.984405 -1.200149 0.258173 7 1 0 1.315714 2.116696 0.198854 8 1 0 1.801219 -0.012461 1.280163 9 1 0 -1.801972 0.010356 -1.280391 10 1 0 -0.830939 -1.270793 1.318990 11 1 0 -1.313176 -2.118375 -0.196371 12 1 0 0.828585 1.272464 -1.316116 13 1 0 1.287075 -2.132244 0.199088 14 1 0 0.813732 -1.283047 -1.318936 15 1 0 -0.814323 1.284101 1.316641 16 1 0 -1.283835 2.133731 -0.200039 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5917198 4.0400951 2.4744988 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.8366526899 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Computational\Tutorial\Chair Boat\boat_ts_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999901 -0.000001 0.000033 -0.014091 Ang= -1.61 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619317269 A.U. after 12 cycles NFock= 12 Conv=0.51D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000272209 -0.000518167 0.000464813 2 6 0.000904459 0.000035953 -0.000827487 3 6 -0.000784884 0.000796845 -0.000018973 4 6 -0.000624619 0.000234555 0.000437434 5 6 0.000438707 0.000134050 -0.000992635 6 6 0.000145168 -0.000522589 0.001069594 7 1 0.000183555 -0.000023799 0.000254289 8 1 -0.000185110 -0.000062320 -0.000106500 9 1 0.000060173 -0.000000825 0.000055552 10 1 -0.000070910 0.000016422 -0.000191146 11 1 0.000003149 0.000048118 0.000051110 12 1 -0.000245244 -0.000044234 -0.000012565 13 1 0.000120952 -0.000261137 -0.000174600 14 1 0.000037269 0.000089240 -0.000004818 15 1 0.000144306 0.000084666 -0.000003113 16 1 0.000145237 -0.000006777 -0.000000956 ------------------------------------------------------------------- Cartesian Forces: Max 0.001069594 RMS 0.000382441 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000986379 RMS 0.000207751 Search for a saddle point. Step number 34 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 24 25 26 29 30 31 32 33 34 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.14041 0.00525 0.01079 0.01709 0.02065 Eigenvalues --- 0.02206 0.02405 0.02838 0.02866 0.03026 Eigenvalues --- 0.03337 0.04058 0.05209 0.05831 0.07817 Eigenvalues --- 0.08642 0.09070 0.09761 0.11201 0.12018 Eigenvalues --- 0.12619 0.12704 0.15034 0.15228 0.16660 Eigenvalues --- 0.16909 0.17754 0.30406 0.36034 0.36038 Eigenvalues --- 0.36043 0.36061 0.36068 0.36078 0.36121 Eigenvalues --- 0.36128 0.36380 0.36481 0.44120 0.46686 Eigenvalues --- 0.53225 0.579731000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D17 D4 A10 A16 A25 1 0.24243 0.24082 -0.24033 0.23210 -0.21663 D3 D20 A1 D39 D2 1 0.21260 0.20925 0.20746 0.20257 0.19272 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03244 0.14655 0.00079 -0.14041 2 R2 -0.65885 -0.08441 -0.00006 0.00525 3 R3 0.00172 0.00736 -0.00003 0.01079 4 R4 0.00143 0.00625 -0.00011 0.01709 5 R5 -0.03259 -0.14150 0.00013 0.02065 6 R6 0.00000 0.00172 0.00003 0.02206 7 R7 0.65878 -0.09021 -0.00013 0.02405 8 R8 -0.00172 -0.00327 -0.00001 0.02838 9 R9 -0.00143 -0.00561 -0.00002 0.02866 10 R10 -0.03243 0.13234 -0.00003 0.03026 11 R11 -0.00143 0.00701 0.00004 0.03337 12 R12 -0.00172 0.00537 0.00003 0.04058 13 R13 0.03265 -0.15767 0.00002 0.05209 14 R14 0.00000 -0.00270 0.00004 0.05831 15 R15 0.00143 -0.00713 -0.00003 0.07817 16 R16 0.00172 -0.00439 -0.00003 0.08642 17 A1 0.07321 0.20746 0.00010 0.09070 18 A2 -0.00275 -0.13354 -0.00027 0.09761 19 A3 -0.01456 0.00644 0.00004 0.11201 20 A4 -0.01687 -0.02517 0.00005 0.12018 21 A5 0.00908 0.05995 0.00018 0.12619 22 A6 -0.01569 -0.01657 0.00003 0.12704 23 A7 0.00018 -0.01184 -0.00013 0.15034 24 A8 0.00854 -0.01147 0.00014 0.15228 25 A9 -0.00873 0.01331 -0.00007 0.16660 26 A10 -0.07325 -0.24033 0.00016 0.16909 27 A11 0.00238 0.05866 0.00071 0.17754 28 A12 0.01444 0.06310 0.00009 0.30406 29 A13 0.01695 -0.05501 -0.00003 0.36034 30 A14 -0.00891 0.02386 0.00003 0.36038 31 A15 0.01567 0.03596 0.00006 0.36043 32 A16 -0.07332 0.23210 -0.00001 0.36061 33 A17 -0.00905 0.04832 0.00000 0.36068 34 A18 0.01710 -0.03359 -0.00008 0.36078 35 A19 0.01460 0.00428 -0.00006 0.36121 36 A20 0.00246 -0.11631 0.00007 0.36128 37 A21 0.01571 -0.02430 -0.00002 0.36380 38 A22 -0.00012 -0.04019 0.00003 0.36481 39 A23 -0.00851 0.00087 0.00023 0.44120 40 A24 0.00863 0.03412 0.00091 0.46686 41 A25 0.07326 -0.21663 0.00024 0.53225 42 A26 0.00899 -0.03819 -0.00120 0.57973 43 A27 -0.01707 0.01141 0.000001000.00000 44 A28 -0.01440 0.02277 0.000001000.00000 45 A29 -0.00245 0.08572 0.000001000.00000 46 A30 -0.01568 0.03112 0.000001000.00000 47 D1 0.06155 0.16450 0.000001000.00000 48 D2 0.06333 0.19272 0.000001000.00000 49 D3 0.05385 0.21260 0.000001000.00000 50 D4 0.05562 0.24082 0.000001000.00000 51 D5 -0.01089 -0.05200 0.000001000.00000 52 D6 -0.00912 -0.02378 0.000001000.00000 53 D7 -0.00006 0.11568 0.000001000.00000 54 D8 0.03931 0.01547 0.000001000.00000 55 D9 0.08785 0.00337 0.000001000.00000 56 D10 -0.08797 0.08497 0.000001000.00000 57 D11 -0.04860 -0.01524 0.000001000.00000 58 D12 -0.00006 -0.02734 0.000001000.00000 59 D13 -0.03931 0.03937 0.000001000.00000 60 D14 0.00006 -0.06084 0.000001000.00000 61 D15 0.04860 -0.07294 0.000001000.00000 62 D16 0.06182 0.11902 0.000001000.00000 63 D17 0.05384 0.24243 0.000001000.00000 64 D18 -0.01090 -0.05883 0.000001000.00000 65 D19 0.06352 0.08584 0.000001000.00000 66 D20 0.05554 0.20925 0.000001000.00000 67 D21 -0.00920 -0.09201 0.000001000.00000 68 D22 0.00018 0.12689 0.000001000.00000 69 D23 0.03924 0.05103 0.000001000.00000 70 D24 0.08784 0.03732 0.000001000.00000 71 D25 -0.08763 -0.02480 0.000001000.00000 72 D26 -0.04857 -0.10066 0.000001000.00000 73 D27 0.00002 -0.11437 0.000001000.00000 74 D28 -0.03912 0.01391 0.000001000.00000 75 D29 -0.00006 -0.06195 0.000001000.00000 76 D30 0.04853 -0.07566 0.000001000.00000 77 D31 -0.06165 0.13301 0.000001000.00000 78 D32 -0.06338 0.14198 0.000001000.00000 79 D33 0.01087 -0.08596 0.000001000.00000 80 D34 0.00914 -0.07699 0.000001000.00000 81 D35 -0.05397 0.17018 0.000001000.00000 82 D36 -0.05571 0.17915 0.000001000.00000 83 D37 -0.06173 0.15203 0.000001000.00000 84 D38 0.01086 -0.06369 0.000001000.00000 85 D39 -0.05396 0.20257 0.000001000.00000 86 D40 -0.06343 0.13640 0.000001000.00000 87 D41 0.00916 -0.07931 0.000001000.00000 88 D42 -0.05566 0.18694 0.000001000.00000 RFO step: Lambda0=4.449746203D-06 Lambda=-1.23028970D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00209441 RMS(Int)= 0.00000237 Iteration 2 RMS(Cart)= 0.00000245 RMS(Int)= 0.00000132 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000132 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62501 0.00094 0.00000 0.00082 0.00082 2.62583 R2 5.94334 0.00014 0.00000 0.00094 0.00094 5.94427 R3 2.03342 0.00001 0.00000 -0.00007 -0.00007 2.03336 R4 2.03006 0.00005 0.00000 0.00004 0.00004 2.03010 R5 2.62564 -0.00074 0.00000 -0.00044 -0.00044 2.62521 R6 2.03313 -0.00001 0.00000 -0.00012 -0.00012 2.03301 R7 5.94158 0.00038 0.00000 0.00356 0.00356 5.94514 R8 2.03324 0.00006 0.00000 0.00017 0.00017 2.03341 R9 2.03003 -0.00009 0.00000 -0.00022 -0.00022 2.02981 R10 2.62578 0.00046 0.00000 -0.00008 -0.00008 2.62570 R11 2.02998 0.00008 0.00000 0.00007 0.00007 2.03005 R12 2.03355 -0.00004 0.00000 -0.00017 -0.00017 2.03338 R13 2.62615 -0.00099 0.00000 -0.00084 -0.00084 2.62531 R14 2.03300 0.00002 0.00000 0.00001 0.00001 2.03301 R15 2.02992 0.00003 0.00000 0.00010 0.00010 2.03002 R16 2.03340 -0.00005 0.00000 -0.00007 -0.00007 2.03333 A1 1.00846 0.00029 0.00000 -0.00020 -0.00020 1.00826 A2 2.07543 -0.00021 0.00000 0.00125 0.00125 2.07668 A3 2.07304 0.00014 0.00000 0.00155 0.00155 2.07459 A4 2.45765 -0.00020 0.00000 -0.00064 -0.00064 2.45701 A5 1.69447 0.00011 0.00000 -0.00179 -0.00179 1.69268 A6 1.98633 0.00001 0.00000 -0.00005 -0.00006 1.98627 A7 2.10255 0.00010 0.00000 0.00081 0.00081 2.10336 A8 2.06278 -0.00004 0.00000 0.00031 0.00031 2.06309 A9 2.06198 -0.00003 0.00000 -0.00011 -0.00011 2.06187 A10 1.00725 -0.00022 0.00000 -0.00063 -0.00062 1.00663 A11 2.07439 0.00030 0.00000 0.00093 0.00093 2.07532 A12 2.07601 -0.00012 0.00000 -0.00104 -0.00104 2.07498 A13 2.45275 0.00018 0.00000 -0.00053 -0.00053 2.45222 A14 1.69472 -0.00002 0.00000 0.00182 0.00182 1.69654 A15 1.98858 -0.00015 0.00000 -0.00073 -0.00073 1.98785 A16 1.00862 0.00034 0.00000 -0.00016 -0.00016 1.00846 A17 1.69704 -0.00008 0.00000 -0.00316 -0.00316 1.69388 A18 2.45353 -0.00002 0.00000 0.00169 0.00169 2.45522 A19 2.07468 0.00001 0.00000 -0.00004 -0.00004 2.07464 A20 2.07691 -0.00025 0.00000 0.00014 0.00014 2.07704 A21 1.98509 0.00009 0.00000 0.00105 0.00105 1.98614 A22 2.10201 -0.00002 0.00000 0.00056 0.00056 2.10256 A23 2.06302 0.00000 0.00000 0.00007 0.00007 2.06309 A24 2.06271 0.00004 0.00000 0.00007 0.00007 2.06278 A25 1.00704 -0.00015 0.00000 -0.00004 -0.00004 1.00699 A26 1.69321 -0.00001 0.00000 0.00100 0.00100 1.69421 A27 2.45484 0.00008 0.00000 -0.00094 -0.00094 2.45389 A28 2.07372 -0.00001 0.00000 0.00118 0.00118 2.07490 A29 2.07755 0.00015 0.00000 -0.00027 -0.00027 2.07728 A30 1.98745 -0.00008 0.00000 -0.00050 -0.00050 1.98695 D1 0.76321 0.00014 0.00000 -0.00026 -0.00026 0.76295 D2 -2.01909 0.00004 0.00000 -0.00338 -0.00338 -2.02247 D3 3.10736 0.00001 0.00000 -0.00148 -0.00148 3.10588 D4 0.32506 -0.00009 0.00000 -0.00459 -0.00460 0.32047 D5 -0.62684 -0.00010 0.00000 0.00346 0.00346 -0.62337 D6 2.87405 -0.00020 0.00000 0.00035 0.00035 2.87439 D7 -3.13859 -0.00006 0.00000 -0.00342 -0.00342 3.14118 D8 1.05395 -0.00009 0.00000 -0.00419 -0.00419 1.04976 D9 -1.43283 -0.00003 0.00000 -0.00347 -0.00347 -1.43629 D10 1.44202 -0.00015 0.00000 -0.00555 -0.00555 1.43647 D11 -0.64863 -0.00018 0.00000 -0.00632 -0.00632 -0.65495 D12 -3.13541 -0.00012 0.00000 -0.00560 -0.00560 -3.14100 D13 -1.04990 -0.00003 0.00000 -0.00033 -0.00034 -1.05023 D14 -3.14054 -0.00006 0.00000 -0.00111 -0.00111 3.14153 D15 0.65586 0.00000 0.00000 -0.00039 -0.00039 0.65548 D16 -0.76062 0.00001 0.00000 -0.00228 -0.00228 -0.76290 D17 -3.09910 -0.00007 0.00000 -0.00123 -0.00123 -3.10033 D18 0.62675 -0.00007 0.00000 0.00054 0.00054 0.62729 D19 2.02185 0.00011 0.00000 0.00091 0.00091 2.02276 D20 -0.31664 0.00003 0.00000 0.00197 0.00197 -0.31467 D21 -2.87397 0.00003 0.00000 0.00374 0.00374 -2.87024 D22 -3.13959 -0.00012 0.00000 -0.00307 -0.00307 3.14053 D23 -1.05063 -0.00013 0.00000 -0.00102 -0.00102 -1.05165 D24 1.43647 -0.00011 0.00000 -0.00232 -0.00232 1.43415 D25 -1.43779 0.00003 0.00000 -0.00201 -0.00201 -1.43980 D26 0.65117 0.00002 0.00000 0.00004 0.00004 0.65121 D27 3.13827 0.00004 0.00000 -0.00126 -0.00126 3.13701 D28 1.05123 -0.00003 0.00000 -0.00077 -0.00077 1.05046 D29 3.14019 -0.00004 0.00000 0.00128 0.00128 3.14147 D30 -0.65589 -0.00002 0.00000 -0.00002 -0.00002 -0.65591 D31 0.76369 0.00005 0.00000 -0.00099 -0.00099 0.76270 D32 -2.02010 -0.00001 0.00000 -0.00318 -0.00318 -2.02328 D33 -0.62874 -0.00006 0.00000 0.00338 0.00338 -0.62536 D34 2.87066 -0.00012 0.00000 0.00119 0.00119 2.87185 D35 3.10245 0.00016 0.00000 0.00095 0.00095 3.10340 D36 0.31866 0.00011 0.00000 -0.00124 -0.00124 0.31742 D37 -0.76075 0.00003 0.00000 -0.00207 -0.00207 -0.76283 D38 0.62611 -0.00007 0.00000 -0.00162 -0.00162 0.62449 D39 -3.10060 0.00001 0.00000 -0.00103 -0.00103 -3.10163 D40 2.02310 0.00008 0.00000 0.00012 0.00012 2.02321 D41 -2.87323 -0.00002 0.00000 0.00057 0.00057 -2.87266 D42 -0.31675 0.00006 0.00000 0.00116 0.00116 -0.31559 Item Value Threshold Converged? Maximum Force 0.000986 0.000450 NO RMS Force 0.000208 0.000300 YES Maximum Displacement 0.006025 0.001800 NO RMS Displacement 0.002095 0.001200 NO Predicted change in Energy=-3.926204D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.977788 1.746817 0.977406 2 6 0 -4.605531 2.328705 -0.228259 3 6 0 -3.642787 1.731446 -1.032177 4 6 0 -3.309071 1.985350 2.085785 5 6 0 -2.345276 1.386421 1.283925 6 6 0 -1.971429 1.967442 0.078653 7 1 0 -5.701624 2.247443 1.596459 8 1 0 -4.807658 3.375624 -0.371430 9 1 0 -2.143021 0.339624 1.427799 10 1 0 -1.932489 3.038720 0.009070 11 1 0 -1.250021 1.464771 -0.541548 12 1 0 -5.015175 0.675408 1.046470 13 1 0 -3.346300 2.223911 -1.941808 14 1 0 -3.603263 0.659345 -1.085024 15 1 0 -3.348791 3.057708 2.135788 16 1 0 -3.606497 1.496882 2.997243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389532 0.000000 3 C 2.412652 1.389200 0.000000 4 C 2.017428 2.674603 3.146032 0.000000 5 C 2.674689 2.878081 2.677108 1.389459 0.000000 6 C 3.145573 2.676415 2.020662 2.412091 1.389254 7 H 1.076006 2.130169 3.378578 2.456103 3.479096 8 H 2.121630 1.075822 2.120573 3.196330 3.572177 9 H 3.196710 3.572524 3.199680 2.121563 1.075821 10 H 3.446816 2.775897 2.391293 2.705053 2.127378 11 H 4.035223 3.479077 2.457064 3.378397 2.130276 12 H 1.074283 2.127471 2.705446 2.388914 2.773136 13 H 3.378045 2.129059 1.076037 4.034824 3.479769 14 H 2.706573 2.127287 1.074131 3.449473 2.779045 15 H 2.390380 2.774809 3.446942 1.074258 2.127420 16 H 2.454108 3.477623 4.036405 1.076020 2.130338 6 7 8 9 10 6 C 0.000000 7 H 4.036891 0.000000 8 H 3.198397 2.438145 0.000000 9 H 2.121186 4.041271 4.422082 0.000000 10 H 1.074242 4.165609 2.919740 3.056507 0.000000 11 H 1.075992 5.000042 4.041915 2.437568 1.801738 12 H 3.445346 1.801386 3.056904 2.916750 4.020497 13 H 2.457298 4.250581 2.434769 4.043844 2.543365 14 H 2.393354 3.757063 3.055807 2.923835 3.106438 15 H 2.705108 2.546219 2.918134 3.056650 2.555230 16 H 3.378319 2.629657 4.039853 2.438065 3.756161 11 12 13 14 15 11 H 0.000000 12 H 4.161884 0.000000 13 H 2.632757 3.756702 0.000000 14 H 2.545943 2.556760 1.802215 0.000000 15 H 3.756383 3.104642 4.161973 4.023747 0.000000 16 H 4.251712 2.542579 4.999050 4.167299 1.801304 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.971267 1.209339 -0.257253 2 6 0 1.411857 0.004807 0.277334 3 6 0 0.981267 -1.203292 -0.256486 4 6 0 -0.979366 1.202788 0.257531 5 6 0 -1.412190 -0.004199 -0.277671 6 6 0 -0.973245 -1.209294 0.256276 7 1 0 1.294098 2.130172 0.196219 8 1 0 1.802621 0.006008 1.279678 9 1 0 -1.803431 -0.004885 -1.279829 10 1 0 -0.817900 -1.280994 1.316806 11 1 0 -1.293730 -2.129746 -0.199593 12 1 0 0.814913 1.279741 -1.317763 13 1 0 1.308256 -2.120382 0.201640 14 1 0 0.828904 -1.276980 -1.317199 15 1 0 -0.825237 1.274225 1.318272 16 1 0 -1.306037 2.121948 -0.196619 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5906997 4.0375450 2.4731441 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.8002048183 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Computational\Tutorial\Chair Boat\boat_ts_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 -0.000041 -0.000004 -0.004793 Ang= -0.55 deg. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619321142 A.U. after 10 cycles NFock= 10 Conv=0.26D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000121867 -0.000107149 0.000142486 2 6 0.000210815 -0.000091840 -0.000272053 3 6 -0.000571137 0.000318913 -0.000012942 4 6 -0.000375912 0.000082682 0.000101018 5 6 0.000253414 0.000103008 -0.000409590 6 6 0.000143952 -0.000137547 0.000363101 7 1 0.000069991 0.000023614 0.000072111 8 1 -0.000141144 0.000009493 0.000040100 9 1 0.000029832 0.000000134 0.000051073 10 1 0.000056533 -0.000024847 0.000017432 11 1 0.000002389 0.000024079 0.000003718 12 1 -0.000196464 0.000011159 -0.000137235 13 1 0.000096800 -0.000179754 -0.000035816 14 1 0.000131822 -0.000042346 0.000003123 15 1 0.000103062 0.000006071 0.000052377 16 1 0.000064179 0.000004330 0.000021099 ------------------------------------------------------------------- Cartesian Forces: Max 0.000571137 RMS 0.000167842 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000375646 RMS 0.000099500 Search for a saddle point. Step number 35 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 24 25 26 29 30 31 32 33 34 35 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.12819 0.00512 0.00989 0.01531 0.01855 Eigenvalues --- 0.02207 0.02508 0.02846 0.02919 0.03027 Eigenvalues --- 0.03454 0.04139 0.05185 0.05890 0.07828 Eigenvalues --- 0.08640 0.09034 0.09648 0.11191 0.12027 Eigenvalues --- 0.12458 0.12669 0.15062 0.15286 0.16527 Eigenvalues --- 0.16730 0.17323 0.30670 0.36036 0.36039 Eigenvalues --- 0.36047 0.36061 0.36067 0.36087 0.36127 Eigenvalues --- 0.36132 0.36380 0.36496 0.44181 0.46717 Eigenvalues --- 0.53472 0.576511000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D17 A10 D20 A16 D42 1 0.25855 -0.24749 0.24746 0.23258 0.22631 A25 A1 D39 D35 D4 1 -0.22371 0.20905 0.20718 0.19574 0.19410 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03255 0.14934 0.00048 -0.12819 2 R2 -0.65877 -0.08204 -0.00003 0.00512 3 R3 0.00172 0.00706 0.00006 0.00989 4 R4 0.00143 0.00646 0.00010 0.01531 5 R5 -0.03255 -0.14152 0.00008 0.01855 6 R6 0.00000 0.00075 0.00000 0.02207 7 R7 0.65885 -0.07795 -0.00001 0.02508 8 R8 -0.00172 -0.00261 -0.00002 0.02846 9 R9 -0.00143 -0.00693 0.00007 0.02919 10 R10 -0.03253 0.12759 -0.00009 0.03027 11 R11 -0.00143 0.00634 0.00006 0.03454 12 R12 -0.00172 0.00542 -0.00008 0.04139 13 R13 0.03259 -0.15884 0.00005 0.05185 14 R14 0.00000 -0.00366 -0.00005 0.05890 15 R15 0.00143 -0.00716 0.00004 0.07828 16 R16 0.00172 -0.00489 -0.00002 0.08640 17 A1 0.07325 0.20905 0.00006 0.09034 18 A2 -0.00267 -0.11719 -0.00005 0.09648 19 A3 -0.01438 0.01577 0.00005 0.11191 20 A4 -0.01698 -0.04070 -0.00004 0.12027 21 A5 0.00892 0.05217 -0.00013 0.12458 22 A6 -0.01566 -0.01889 0.00001 0.12669 23 A7 0.00006 -0.00726 0.00000 0.15062 24 A8 0.00849 -0.00868 0.00003 0.15286 25 A9 -0.00854 0.01293 -0.00044 0.16527 26 A10 -0.07330 -0.24749 0.00005 0.16730 27 A11 0.00237 0.06085 0.00011 0.17323 28 A12 0.01454 0.06305 -0.00016 0.30670 29 A13 0.01695 -0.07296 0.00002 0.36036 30 A14 -0.00898 0.04335 0.00002 0.36039 31 A15 0.01568 0.03507 -0.00004 0.36047 32 A16 -0.07329 0.23258 0.00000 0.36061 33 A17 -0.00896 0.02166 0.00000 0.36067 34 A18 0.01707 -0.01055 0.00004 0.36087 35 A19 0.01444 0.00511 0.00000 0.36127 36 A20 0.00254 -0.11991 -0.00002 0.36132 37 A21 0.01569 -0.01809 0.00002 0.36380 38 A22 -0.00002 -0.03369 0.00005 0.36496 39 A23 -0.00847 0.00277 -0.00014 0.44181 40 A24 0.00850 0.03675 0.00015 0.46717 41 A25 0.07328 -0.22371 -0.00011 0.53472 42 A26 0.00893 -0.04015 -0.00052 0.57651 43 A27 -0.01707 0.00063 0.000001000.00000 44 A28 -0.01439 0.03589 0.000001000.00000 45 A29 -0.00242 0.08420 0.000001000.00000 46 A30 -0.01567 0.03537 0.000001000.00000 47 D1 0.06168 0.16266 0.000001000.00000 48 D2 0.06336 0.16944 0.000001000.00000 49 D3 0.05400 0.18731 0.000001000.00000 50 D4 0.05567 0.19410 0.000001000.00000 51 D5 -0.01087 -0.03854 0.000001000.00000 52 D6 -0.00919 -0.03175 0.000001000.00000 53 D7 0.00003 0.09898 0.000001000.00000 54 D8 0.03931 -0.01973 0.000001000.00000 55 D9 0.08785 -0.01846 0.000001000.00000 56 D10 -0.08790 0.03251 0.000001000.00000 57 D11 -0.04862 -0.08620 0.000001000.00000 58 D12 -0.00008 -0.08492 0.000001000.00000 59 D13 -0.03927 0.03757 0.000001000.00000 60 D14 0.00001 -0.08114 0.000001000.00000 61 D15 0.04855 -0.07987 0.000001000.00000 62 D16 0.06171 0.11145 0.000001000.00000 63 D17 0.05382 0.25855 0.000001000.00000 64 D18 -0.01092 -0.04378 0.000001000.00000 65 D19 0.06343 0.10036 0.000001000.00000 66 D20 0.05553 0.24746 0.000001000.00000 67 D21 -0.00921 -0.05486 0.000001000.00000 68 D22 0.00000 0.11233 0.000001000.00000 69 D23 0.03924 0.05347 0.000001000.00000 70 D24 0.08782 0.03826 0.000001000.00000 71 D25 -0.08774 -0.03496 0.000001000.00000 72 D26 -0.04851 -0.09382 0.000001000.00000 73 D27 0.00008 -0.10903 0.000001000.00000 74 D28 -0.03922 0.01146 0.000001000.00000 75 D29 0.00001 -0.04740 0.000001000.00000 76 D30 0.04860 -0.06261 0.000001000.00000 77 D31 -0.06166 0.13003 0.000001000.00000 78 D32 -0.06337 0.10413 0.000001000.00000 79 D33 0.01089 -0.05316 0.000001000.00000 80 D34 0.00919 -0.07906 0.000001000.00000 81 D35 -0.05398 0.19574 0.000001000.00000 82 D36 -0.05569 0.16984 0.000001000.00000 83 D37 -0.06176 0.14311 0.000001000.00000 84 D38 0.01086 -0.09016 0.000001000.00000 85 D39 -0.05399 0.20718 0.000001000.00000 86 D40 -0.06344 0.16225 0.000001000.00000 87 D41 0.00919 -0.07103 0.000001000.00000 88 D42 -0.05566 0.22631 0.000001000.00000 RFO step: Lambda0=1.770368473D-06 Lambda=-4.51447947D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00120687 RMS(Int)= 0.00000227 Iteration 2 RMS(Cart)= 0.00000182 RMS(Int)= 0.00000057 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000057 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62583 0.00006 0.00000 -0.00093 -0.00093 2.62490 R2 5.94427 0.00016 0.00000 0.00201 0.00201 5.94628 R3 2.03336 0.00001 0.00000 -0.00009 -0.00009 2.03326 R4 2.03010 -0.00001 0.00000 -0.00007 -0.00007 2.03003 R5 2.62521 -0.00029 0.00000 0.00034 0.00034 2.62555 R6 2.03301 0.00003 0.00000 0.00010 0.00010 2.03311 R7 5.94514 0.00018 0.00000 0.00054 0.00054 5.94568 R8 2.03341 -0.00003 0.00000 -0.00006 -0.00006 2.03335 R9 2.02981 0.00005 0.00000 0.00028 0.00028 2.03009 R10 2.62570 0.00025 0.00000 -0.00042 -0.00042 2.62528 R11 2.03005 0.00000 0.00000 -0.00007 -0.00007 2.02999 R12 2.03338 0.00000 0.00000 -0.00005 -0.00005 2.03334 R13 2.62531 -0.00038 0.00000 0.00015 0.00015 2.62546 R14 2.03301 0.00001 0.00000 0.00004 0.00004 2.03305 R15 2.03002 -0.00002 0.00000 -0.00003 -0.00003 2.02999 R16 2.03333 -0.00001 0.00000 -0.00001 -0.00001 2.03332 A1 1.00826 0.00028 0.00000 0.00001 0.00001 1.00828 A2 2.07668 -0.00017 0.00000 0.00097 0.00097 2.07765 A3 2.07459 0.00000 0.00000 -0.00031 -0.00031 2.07428 A4 2.45701 -0.00013 0.00000 -0.00212 -0.00212 2.45489 A5 1.69268 0.00004 0.00000 0.00051 0.00051 1.69319 A6 1.98627 0.00005 0.00000 0.00033 0.00033 1.98660 A7 2.10336 -0.00006 0.00000 -0.00059 -0.00059 2.10276 A8 2.06309 -0.00007 0.00000 -0.00019 -0.00019 2.06290 A9 2.06187 0.00013 0.00000 0.00130 0.00130 2.06317 A10 1.00663 -0.00009 0.00000 0.00086 0.00086 1.00749 A11 2.07532 0.00012 0.00000 0.00133 0.00133 2.07664 A12 2.07498 0.00000 0.00000 0.00064 0.00064 2.07562 A13 2.45222 0.00008 0.00000 0.00069 0.00069 2.45291 A14 1.69654 -0.00002 0.00000 -0.00061 -0.00061 1.69593 A15 1.98785 -0.00008 0.00000 -0.00156 -0.00156 1.98629 A16 1.00846 0.00024 0.00000 -0.00022 -0.00022 1.00824 A17 1.69388 0.00002 0.00000 -0.00106 -0.00106 1.69282 A18 2.45522 -0.00008 0.00000 0.00052 0.00051 2.45573 A19 2.07464 0.00001 0.00000 0.00002 0.00002 2.07466 A20 2.07704 -0.00015 0.00000 0.00015 0.00015 2.07719 A21 1.98614 0.00004 0.00000 0.00036 0.00036 1.98650 A22 2.10256 -0.00002 0.00000 0.00052 0.00052 2.10309 A23 2.06309 -0.00003 0.00000 -0.00014 -0.00014 2.06295 A24 2.06278 0.00006 0.00000 0.00023 0.00023 2.06301 A25 1.00699 -0.00009 0.00000 0.00039 0.00039 1.00738 A26 1.69421 0.00002 0.00000 0.00104 0.00104 1.69524 A27 2.45389 0.00004 0.00000 -0.00016 -0.00016 2.45374 A28 2.07490 -0.00005 0.00000 -0.00043 -0.00043 2.07446 A29 2.07728 0.00009 0.00000 -0.00038 -0.00038 2.07690 A30 1.98695 -0.00004 0.00000 -0.00024 -0.00024 1.98671 D1 0.76295 0.00010 0.00000 -0.00025 -0.00025 0.76271 D2 -2.02247 0.00005 0.00000 -0.00214 -0.00214 -2.02461 D3 3.10588 0.00005 0.00000 -0.00310 -0.00310 3.10278 D4 0.32047 0.00000 0.00000 -0.00500 -0.00500 0.31546 D5 -0.62337 -0.00014 0.00000 -0.00118 -0.00118 -0.62455 D6 2.87439 -0.00019 0.00000 -0.00308 -0.00308 2.87132 D7 3.14118 0.00000 0.00000 -0.00116 -0.00116 3.14003 D8 1.04976 0.00006 0.00000 0.00013 0.00013 1.04989 D9 -1.43629 0.00004 0.00000 -0.00126 -0.00126 -1.43755 D10 1.43647 -0.00010 0.00000 -0.00377 -0.00376 1.43271 D11 -0.65495 -0.00005 0.00000 -0.00248 -0.00248 -0.65743 D12 -3.14100 -0.00007 0.00000 -0.00387 -0.00387 3.13832 D13 -1.05023 -0.00008 0.00000 -0.00187 -0.00187 -1.05210 D14 3.14153 -0.00002 0.00000 -0.00058 -0.00058 3.14095 D15 0.65548 -0.00004 0.00000 -0.00197 -0.00197 0.65351 D16 -0.76290 0.00003 0.00000 -0.00077 -0.00077 -0.76367 D17 -3.10033 -0.00001 0.00000 -0.00127 -0.00127 -3.10160 D18 0.62729 -0.00006 0.00000 -0.00150 -0.00150 0.62579 D19 2.02276 0.00004 0.00000 0.00083 0.00083 2.02359 D20 -0.31467 0.00000 0.00000 0.00033 0.00033 -0.31434 D21 -2.87024 -0.00004 0.00000 0.00010 0.00010 -2.87013 D22 3.14053 0.00001 0.00000 -0.00013 -0.00013 3.14040 D23 -1.05165 -0.00004 0.00000 0.00063 0.00063 -1.05102 D24 1.43415 -0.00004 0.00000 0.00013 0.00013 1.43428 D25 -1.43980 0.00008 0.00000 0.00270 0.00270 -1.43709 D26 0.65121 0.00002 0.00000 0.00347 0.00347 0.65468 D27 3.13701 0.00002 0.00000 0.00296 0.00296 3.13997 D28 1.05046 -0.00002 0.00000 -0.00111 -0.00111 1.04935 D29 3.14147 -0.00007 0.00000 -0.00035 -0.00035 3.14112 D30 -0.65591 -0.00007 0.00000 -0.00086 -0.00086 -0.65677 D31 0.76270 0.00014 0.00000 0.00007 0.00007 0.76277 D32 -2.02328 0.00008 0.00000 -0.00189 -0.00189 -2.02517 D33 -0.62536 -0.00004 0.00000 0.00167 0.00167 -0.62368 D34 2.87185 -0.00010 0.00000 -0.00029 -0.00029 2.87156 D35 3.10340 0.00014 0.00000 0.00060 0.00060 3.10400 D36 0.31742 0.00008 0.00000 -0.00137 -0.00137 0.31606 D37 -0.76283 0.00002 0.00000 -0.00076 -0.00076 -0.76359 D38 0.62449 0.00002 0.00000 0.00124 0.00124 0.62573 D39 -3.10163 0.00001 0.00000 -0.00076 -0.00076 -3.10239 D40 2.02321 0.00005 0.00000 0.00113 0.00113 2.02435 D41 -2.87266 0.00006 0.00000 0.00313 0.00313 -2.86953 D42 -0.31559 0.00005 0.00000 0.00113 0.00113 -0.31446 Item Value Threshold Converged? Maximum Force 0.000376 0.000450 YES RMS Force 0.000100 0.000300 YES Maximum Displacement 0.004908 0.001800 NO RMS Displacement 0.001207 0.001200 NO Predicted change in Energy=-1.371953D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.979084 1.746710 0.976274 2 6 0 -4.606417 2.329275 -0.228368 3 6 0 -3.643168 1.731879 -1.031889 4 6 0 -3.308276 1.985237 2.086278 5 6 0 -2.345168 1.386474 1.283852 6 6 0 -1.971353 1.967300 0.078385 7 1 0 -5.700891 2.247552 1.597430 8 1 0 -4.810121 3.375971 -0.371348 9 1 0 -2.141826 0.339993 1.428654 10 1 0 -1.930981 3.038554 0.009516 11 1 0 -1.249767 1.464335 -0.541365 12 1 0 -5.017533 0.675285 1.043873 13 1 0 -3.345810 2.222885 -1.941984 14 1 0 -3.602540 0.659656 -1.084420 15 1 0 -3.348777 3.057570 2.135439 16 1 0 -3.605008 1.496940 2.998026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389037 0.000000 3 C 2.411973 1.389380 0.000000 4 C 2.020050 2.676026 3.146317 0.000000 5 C 2.676170 2.879050 2.677082 1.389237 0.000000 6 C 3.146635 2.677440 2.020668 2.412327 1.389334 7 H 1.075956 2.130280 3.378382 2.456092 3.478600 8 H 2.121114 1.075877 2.121588 3.198376 3.574043 9 H 3.198990 3.574517 3.200883 2.121298 1.075844 10 H 3.448828 2.778061 2.392386 2.705431 2.127170 11 H 4.036182 3.480400 2.457755 3.378358 2.130114 12 H 1.074244 2.126804 2.704452 2.392517 2.775772 13 H 3.377952 2.130007 1.076002 4.035441 3.479496 14 H 2.706108 2.127962 1.074278 3.449215 2.778122 15 H 2.391634 2.774825 3.446170 1.074223 2.127203 16 H 2.457224 3.479255 4.036938 1.075996 2.130208 6 7 8 9 10 6 C 0.000000 7 H 4.036768 0.000000 8 H 3.200816 2.437804 0.000000 9 H 2.121419 4.041561 4.424588 0.000000 10 H 1.074224 4.166458 2.923758 3.056246 0.000000 11 H 1.075987 5.000037 4.044673 2.437393 1.801579 12 H 3.446837 1.801507 3.056072 2.920645 4.022653 13 H 2.456898 4.251408 2.437359 4.044263 2.544683 14 H 2.392242 3.757234 3.056975 2.924280 3.106439 15 H 2.705080 2.545196 2.919056 3.056387 2.555397 16 H 3.378516 2.630174 4.041749 2.437695 3.756345 11 12 13 14 15 11 H 0.000000 12 H 4.163128 0.000000 13 H 2.632589 3.755671 0.000000 14 H 2.545183 2.555793 1.801391 0.000000 15 H 3.756264 3.106693 4.161981 4.022670 0.000000 16 H 4.251530 2.547363 4.999788 4.167423 1.801465 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.978970 1.204060 -0.257635 2 6 0 1.412529 -0.002094 0.277754 3 6 0 0.975067 -1.207909 -0.256114 4 6 0 -0.974294 1.207773 0.257485 5 6 0 -1.412431 0.002941 -0.277675 6 6 0 -0.979608 -1.204548 0.256071 7 1 0 1.303745 2.123852 0.196444 8 1 0 1.804449 -0.001877 1.279708 9 1 0 -1.805020 0.004444 -1.279329 10 1 0 -0.826223 -1.277239 1.316800 11 1 0 -1.305266 -2.123058 -0.200038 12 1 0 0.824670 1.274630 -1.318395 13 1 0 1.296648 -2.127549 0.200645 14 1 0 0.821237 -1.281161 -1.316794 15 1 0 -0.818708 1.278147 1.318049 16 1 0 -1.296922 2.128462 -0.196399 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5912029 4.0338189 2.4718916 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7660385835 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Computational\Tutorial\Chair Boat\boat_ts_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000026 0.000046 0.002565 Ang= 0.29 deg. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619321879 A.U. after 9 cycles NFock= 9 Conv=0.78D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000062287 -0.000121105 0.000201063 2 6 0.000115467 -0.000027669 -0.000211479 3 6 0.000023799 0.000146455 -0.000064388 4 6 -0.000003587 -0.000014864 0.000014342 5 6 0.000103829 0.000036003 -0.000050270 6 6 -0.000049243 -0.000030764 0.000130024 7 1 -0.000051615 0.000016026 -0.000035310 8 1 0.000049640 -0.000023885 -0.000018928 9 1 -0.000025992 -0.000006390 -0.000013821 10 1 -0.000013077 0.000008344 -0.000039870 11 1 -0.000009372 0.000013667 -0.000023940 12 1 -0.000006062 0.000000859 0.000057966 13 1 -0.000015631 -0.000026909 -0.000027810 14 1 -0.000062681 0.000036055 0.000067266 15 1 0.000028974 0.000010656 0.000034158 16 1 -0.000022161 -0.000016479 -0.000019000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000211479 RMS 0.000065916 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000249669 RMS 0.000040035 Search for a saddle point. Step number 36 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 24 25 26 29 30 31 32 33 34 35 36 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.13648 0.00727 0.00953 0.01574 0.01886 Eigenvalues --- 0.02210 0.02517 0.02839 0.02973 0.03168 Eigenvalues --- 0.03469 0.04134 0.05184 0.05923 0.07783 Eigenvalues --- 0.08634 0.08954 0.09572 0.11173 0.12058 Eigenvalues --- 0.12401 0.12676 0.15078 0.15319 0.16321 Eigenvalues --- 0.16751 0.17374 0.30812 0.36035 0.36039 Eigenvalues --- 0.36051 0.36063 0.36068 0.36092 0.36133 Eigenvalues --- 0.36136 0.36382 0.36514 0.44272 0.46744 Eigenvalues --- 0.53693 0.574491000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D17 A10 D20 D42 A16 1 0.25012 -0.24908 0.23705 0.23063 0.22777 A25 A1 D39 D35 D4 1 -0.22458 0.20996 0.20129 0.19909 0.18332 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03257 0.14753 0.00000 -0.13648 2 R2 -0.65879 -0.08216 0.00005 0.00727 3 R3 0.00172 0.00688 0.00001 0.00953 4 R4 0.00143 0.00674 -0.00002 0.01574 5 R5 -0.03254 -0.14143 -0.00001 0.01886 6 R6 0.00000 0.00231 0.00000 0.02210 7 R7 0.65877 -0.05773 -0.00001 0.02517 8 R8 -0.00172 -0.00263 -0.00002 0.02839 9 R9 -0.00143 -0.00513 -0.00001 0.02973 10 R10 -0.03257 0.13357 0.00005 0.03168 11 R11 -0.00143 0.00551 -0.00003 0.03469 12 R12 -0.00172 0.00608 0.00002 0.04134 13 R13 0.03253 -0.16093 -0.00002 0.05184 14 R14 0.00000 -0.00391 0.00005 0.05923 15 R15 0.00143 -0.00769 0.00002 0.07783 16 R16 0.00172 -0.00545 -0.00006 0.08634 17 A1 0.07335 0.20996 0.00002 0.08954 18 A2 -0.00250 -0.12728 0.00002 0.09572 19 A3 -0.01442 0.01688 0.00002 0.11173 20 A4 -0.01711 -0.05599 0.00006 0.12058 21 A5 0.00893 0.06957 0.00005 0.12401 22 A6 -0.01568 -0.01509 -0.00006 0.12676 23 A7 -0.00001 -0.00505 -0.00006 0.15078 24 A8 0.00845 -0.01527 -0.00006 0.15319 25 A9 -0.00843 0.01712 -0.00002 0.16321 26 A10 -0.07334 -0.24908 -0.00001 0.16751 27 A11 0.00240 0.06227 0.00006 0.17374 28 A12 0.01449 0.06775 0.00007 0.30812 29 A13 0.01708 -0.06095 -0.00001 0.36035 30 A14 -0.00894 0.03807 -0.00001 0.36039 31 A15 0.01567 0.02907 0.00002 0.36051 32 A16 -0.07329 0.22777 0.00001 0.36063 33 A17 -0.00892 0.03084 0.00001 0.36068 34 A18 0.01707 -0.01379 -0.00002 0.36092 35 A19 0.01439 0.00746 -0.00001 0.36133 36 A20 0.00255 -0.13155 0.00002 0.36136 37 A21 0.01567 -0.01326 -0.00002 0.36382 38 A22 0.00001 -0.02590 -0.00002 0.36514 39 A23 -0.00842 -0.00171 0.00018 0.44272 40 A24 0.00841 0.03694 0.00018 0.46744 41 A25 0.07331 -0.22458 0.00011 0.53693 42 A26 0.00898 -0.05058 -0.00014 0.57449 43 A27 -0.01705 0.01001 0.000001000.00000 44 A28 -0.01449 0.03069 0.000001000.00000 45 A29 -0.00244 0.09665 0.000001000.00000 46 A30 -0.01568 0.03142 0.000001000.00000 47 D1 0.06169 0.16611 0.000001000.00000 48 D2 0.06336 0.17276 0.000001000.00000 49 D3 0.05403 0.17668 0.000001000.00000 50 D4 0.05570 0.18332 0.000001000.00000 51 D5 -0.01088 -0.05832 0.000001000.00000 52 D6 -0.00921 -0.05168 0.000001000.00000 53 D7 0.00004 0.10505 0.000001000.00000 54 D8 0.03927 -0.01379 0.000001000.00000 55 D9 0.08783 0.00270 0.000001000.00000 56 D10 -0.08783 0.04791 0.000001000.00000 57 D11 -0.04860 -0.07093 0.000001000.00000 58 D12 -0.00004 -0.05444 0.000001000.00000 59 D13 -0.03925 0.03362 0.000001000.00000 60 D14 -0.00002 -0.08522 0.000001000.00000 61 D15 0.04854 -0.06873 0.000001000.00000 62 D16 0.06176 0.11602 0.000001000.00000 63 D17 0.05397 0.25012 0.000001000.00000 64 D18 -0.01089 -0.05123 0.000001000.00000 65 D19 0.06344 0.10295 0.000001000.00000 66 D20 0.05565 0.23705 0.000001000.00000 67 D21 -0.00921 -0.06430 0.000001000.00000 68 D22 -0.00009 0.12162 0.000001000.00000 69 D23 0.03922 0.06013 0.000001000.00000 70 D24 0.08782 0.07053 0.000001000.00000 71 D25 -0.08784 -0.03131 0.000001000.00000 72 D26 -0.04853 -0.09280 0.000001000.00000 73 D27 0.00007 -0.08240 0.000001000.00000 74 D28 -0.03928 0.01110 0.000001000.00000 75 D29 0.00003 -0.05038 0.000001000.00000 76 D30 0.04863 -0.03999 0.000001000.00000 77 D31 -0.06173 0.13411 0.000001000.00000 78 D32 -0.06337 0.09712 0.000001000.00000 79 D33 0.01086 -0.05690 0.000001000.00000 80 D34 0.00921 -0.09389 0.000001000.00000 81 D35 -0.05403 0.19909 0.000001000.00000 82 D36 -0.05568 0.16210 0.000001000.00000 83 D37 -0.06170 0.14406 0.000001000.00000 84 D38 0.01088 -0.09953 0.000001000.00000 85 D39 -0.05395 0.20129 0.000001000.00000 86 D40 -0.06339 0.17340 0.000001000.00000 87 D41 0.00920 -0.07019 0.000001000.00000 88 D42 -0.05563 0.23063 0.000001000.00000 RFO step: Lambda0=6.740531744D-11 Lambda=-1.05686850D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00109833 RMS(Int)= 0.00000063 Iteration 2 RMS(Cart)= 0.00000066 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62490 0.00025 0.00000 0.00050 0.00050 2.62540 R2 5.94628 0.00001 0.00000 -0.00034 -0.00034 5.94594 R3 2.03326 0.00002 0.00000 0.00005 0.00005 2.03331 R4 2.03003 0.00000 0.00000 0.00003 0.00003 2.03006 R5 2.62555 -0.00011 0.00000 -0.00022 -0.00022 2.62533 R6 2.03311 -0.00003 0.00000 -0.00004 -0.00004 2.03307 R7 5.94568 0.00005 0.00000 0.00053 0.00053 5.94620 R8 2.03335 0.00001 0.00000 0.00001 0.00001 2.03336 R9 2.03009 -0.00004 0.00000 -0.00008 -0.00008 2.03001 R10 2.62528 -0.00002 0.00000 0.00006 0.00006 2.62534 R11 2.02999 0.00001 0.00000 0.00001 0.00001 2.03000 R12 2.03334 0.00000 0.00000 0.00001 0.00001 2.03335 R13 2.62546 -0.00010 0.00000 -0.00011 -0.00011 2.62535 R14 2.03305 0.00000 0.00000 0.00001 0.00001 2.03306 R15 2.02999 0.00001 0.00000 0.00004 0.00004 2.03003 R16 2.03332 0.00000 0.00000 -0.00002 -0.00002 2.03331 A1 1.00828 -0.00005 0.00000 -0.00038 -0.00038 1.00790 A2 2.07765 0.00002 0.00000 -0.00045 -0.00045 2.07720 A3 2.07428 0.00002 0.00000 0.00048 0.00048 2.07475 A4 2.45489 0.00002 0.00000 -0.00049 -0.00049 2.45440 A5 1.69319 0.00003 0.00000 0.00090 0.00090 1.69409 A6 1.98660 -0.00003 0.00000 -0.00008 -0.00008 1.98652 A7 2.10276 0.00006 0.00000 0.00033 0.00033 2.10309 A8 2.06290 0.00001 0.00000 0.00003 0.00003 2.06293 A9 2.06317 -0.00007 0.00000 -0.00044 -0.00044 2.06273 A10 1.00749 0.00001 0.00000 0.00018 0.00018 1.00766 A11 2.07664 0.00002 0.00000 0.00032 0.00032 2.07697 A12 2.07562 -0.00007 0.00000 -0.00075 -0.00075 2.07487 A13 2.45291 0.00004 0.00000 0.00097 0.00097 2.45388 A14 1.69593 -0.00005 0.00000 -0.00098 -0.00098 1.69495 A15 1.98629 0.00003 0.00000 0.00016 0.00016 1.98645 A16 1.00824 -0.00001 0.00000 -0.00033 -0.00033 1.00791 A17 1.69282 0.00001 0.00000 0.00146 0.00146 1.69429 A18 2.45573 -0.00001 0.00000 -0.00105 -0.00105 2.45468 A19 2.07466 0.00000 0.00000 -0.00002 -0.00002 2.07464 A20 2.07719 0.00001 0.00000 -0.00041 -0.00041 2.07678 A21 1.98650 0.00000 0.00000 0.00008 0.00008 1.98658 A22 2.10309 0.00000 0.00000 -0.00002 -0.00002 2.10307 A23 2.06295 0.00000 0.00000 -0.00007 -0.00007 2.06288 A24 2.06301 -0.00001 0.00000 -0.00003 -0.00003 2.06298 A25 1.00738 0.00001 0.00000 0.00035 0.00035 1.00773 A26 1.69524 0.00001 0.00000 -0.00105 -0.00105 1.69419 A27 2.45374 -0.00002 0.00000 0.00062 0.00062 2.45436 A28 2.07446 0.00004 0.00000 0.00018 0.00018 2.07465 A29 2.07690 -0.00003 0.00000 0.00034 0.00034 2.07724 A30 1.98671 -0.00001 0.00000 -0.00014 -0.00014 1.98657 D1 0.76271 0.00000 0.00000 0.00037 0.00037 0.76308 D2 -2.02461 0.00000 0.00000 0.00072 0.00072 -2.02389 D3 3.10278 0.00000 0.00000 -0.00012 -0.00012 3.10266 D4 0.31546 0.00001 0.00000 0.00023 0.00023 0.31569 D5 -0.62455 0.00001 0.00000 -0.00024 -0.00024 -0.62480 D6 2.87132 0.00002 0.00000 0.00010 0.00010 2.87142 D7 3.14003 0.00002 0.00000 0.00137 0.00137 3.14140 D8 1.04989 -0.00002 0.00000 0.00054 0.00054 1.05043 D9 -1.43755 0.00000 0.00000 0.00203 0.00203 -1.43552 D10 1.43271 0.00005 0.00000 0.00232 0.00232 1.43503 D11 -0.65743 0.00001 0.00000 0.00148 0.00148 -0.65594 D12 3.13832 0.00003 0.00000 0.00297 0.00297 3.14129 D13 -1.05210 0.00004 0.00000 0.00144 0.00144 -1.05066 D14 3.14095 0.00000 0.00000 0.00060 0.00060 3.14156 D15 0.65351 0.00002 0.00000 0.00209 0.00209 0.65561 D16 -0.76367 0.00000 0.00000 0.00056 0.00056 -0.76312 D17 -3.10160 -0.00003 0.00000 -0.00052 -0.00052 -3.10212 D18 0.62579 -0.00001 0.00000 -0.00010 -0.00010 0.62569 D19 2.02359 0.00001 0.00000 0.00030 0.00030 2.02389 D20 -0.31434 -0.00002 0.00000 -0.00077 -0.00077 -0.31511 D21 -2.87013 0.00000 0.00000 -0.00035 -0.00035 -2.87049 D22 3.14040 -0.00002 0.00000 0.00106 0.00106 3.14145 D23 -1.05102 -0.00003 0.00000 0.00015 0.00015 -1.05087 D24 1.43428 -0.00003 0.00000 0.00161 0.00161 1.43589 D25 -1.43709 0.00001 0.00000 0.00133 0.00133 -1.43576 D26 0.65468 0.00000 0.00000 0.00042 0.00042 0.65510 D27 3.13997 0.00001 0.00000 0.00189 0.00189 -3.14133 D28 1.04935 0.00003 0.00000 0.00135 0.00135 1.05070 D29 3.14112 0.00002 0.00000 0.00044 0.00044 3.14156 D30 -0.65677 0.00003 0.00000 0.00191 0.00191 -0.65486 D31 0.76277 -0.00003 0.00000 0.00022 0.00022 0.76299 D32 -2.02517 0.00000 0.00000 0.00060 0.00060 -2.02457 D33 -0.62368 -0.00005 0.00000 -0.00156 -0.00156 -0.62524 D34 2.87156 -0.00001 0.00000 -0.00118 -0.00118 2.87038 D35 3.10400 -0.00004 0.00000 -0.00095 -0.00095 3.10305 D36 0.31606 -0.00001 0.00000 -0.00057 -0.00057 0.31549 D37 -0.76359 0.00000 0.00000 0.00050 0.00050 -0.76308 D38 0.62573 -0.00001 0.00000 -0.00083 -0.00083 0.62489 D39 -3.10239 0.00001 0.00000 -0.00018 -0.00018 -3.10258 D40 2.02435 -0.00003 0.00000 0.00011 0.00011 2.02446 D41 -2.86953 -0.00004 0.00000 -0.00122 -0.00122 -2.87075 D42 -0.31446 -0.00002 0.00000 -0.00057 -0.00057 -0.31504 Item Value Threshold Converged? Maximum Force 0.000250 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.003699 0.001800 NO RMS Displacement 0.001098 0.001200 YES Predicted change in Energy=-5.283514D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.979169 1.747353 0.976363 2 6 0 -4.606027 2.329098 -0.228834 3 6 0 -3.642856 1.731306 -1.031953 4 6 0 -3.308269 1.984559 2.086538 5 6 0 -2.344975 1.386559 1.283708 6 6 0 -1.971633 1.968049 0.078483 7 1 0 -5.700971 2.249214 1.596746 8 1 0 -4.809154 3.375791 -0.372494 9 1 0 -2.141435 0.340023 1.427864 10 1 0 -1.932470 3.039373 0.009647 11 1 0 -1.249806 1.466043 -0.541749 12 1 0 -5.018240 0.676009 1.045132 13 1 0 -3.345538 2.221366 -1.942574 14 1 0 -3.602863 0.659050 -1.083395 15 1 0 -3.348311 3.056842 2.137267 16 1 0 -3.605005 1.494982 2.997602 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389302 0.000000 3 C 2.412327 1.389264 0.000000 4 C 2.020065 2.676533 3.146596 0.000000 5 C 2.676492 2.878979 2.676869 1.389271 0.000000 6 C 3.146454 2.676721 2.020421 2.412292 1.389274 7 H 1.075982 2.130263 3.378479 2.456616 3.479206 8 H 2.121351 1.075856 2.121195 3.199222 3.573825 9 H 3.199557 3.574253 3.200099 2.121286 1.075848 10 H 3.447641 2.776558 2.391942 2.705352 2.127248 11 H 4.036329 3.479511 2.457102 3.378464 2.130260 12 H 1.074259 2.127348 2.705478 2.391826 2.776355 13 H 3.378407 2.130105 1.076005 4.036237 3.479500 14 H 2.705776 2.127363 1.074234 3.448512 2.777540 15 H 2.392103 2.776670 3.447863 1.074229 2.127226 16 H 2.457117 3.479610 4.036656 1.076000 2.129992 6 7 8 9 10 6 C 0.000000 7 H 4.036352 0.000000 8 H 3.199476 2.437707 0.000000 9 H 2.121352 4.042750 4.424241 0.000000 10 H 1.074247 4.164712 2.921391 3.056386 0.000000 11 H 1.075979 4.999938 4.042863 2.437683 1.801509 12 H 3.447549 1.801492 3.056501 2.921538 4.022399 13 H 2.456920 4.251544 2.437216 4.043410 2.545008 14 H 2.392562 3.756838 3.056338 2.923008 3.106588 15 H 2.705422 2.545473 2.921420 3.056290 2.555715 16 H 3.378307 2.631414 4.042891 2.437221 3.756380 11 12 13 14 15 11 H 0.000000 12 H 4.164546 0.000000 13 H 2.631523 3.756653 0.000000 14 H 2.545878 2.556209 1.801453 0.000000 15 H 3.756526 3.106411 4.164509 4.023291 0.000000 16 H 4.251448 2.545603 5.000030 4.165733 1.801520 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.975015 1.207586 -0.256893 2 6 0 1.412464 0.002145 0.277626 3 6 0 0.978916 -1.204738 -0.256717 4 6 0 -0.978621 1.204688 0.256881 5 6 0 -1.412458 -0.002023 -0.277634 6 6 0 -0.975193 -1.207601 0.256655 7 1 0 1.297204 2.127805 0.198220 8 1 0 1.804248 0.002736 1.279610 9 1 0 -1.804833 -0.002431 -1.279377 10 1 0 -0.820609 -1.279149 1.317311 11 1 0 -1.297506 -2.127710 -0.198588 12 1 0 0.820389 1.279027 -1.317562 13 1 0 1.303805 -2.123733 0.199005 14 1 0 0.825290 -1.277177 -1.317439 15 1 0 -0.824558 1.276562 1.317572 16 1 0 -1.304166 2.123732 -0.198262 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5908305 4.0341284 2.4718400 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7649730276 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Computational\Tutorial\Chair Boat\boat_ts_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000027 0.000003 -0.001684 Ang= -0.19 deg. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619322404 A.U. after 9 cycles NFock= 9 Conv=0.68D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000033958 -0.000017972 0.000049359 2 6 0.000015311 -0.000014214 -0.000025141 3 6 -0.000048800 0.000027941 -0.000035176 4 6 0.000004809 -0.000008634 0.000025605 5 6 0.000076481 0.000010426 -0.000062491 6 6 -0.000007525 -0.000003857 0.000046228 7 1 -0.000021008 0.000002872 -0.000015790 8 1 -0.000004917 -0.000004004 0.000017450 9 1 -0.000015275 -0.000003562 -0.000019157 10 1 0.000013291 -0.000007346 -0.000002785 11 1 0.000010909 -0.000006323 0.000006832 12 1 -0.000027127 0.000013624 -0.000019386 13 1 -0.000011071 -0.000009884 -0.000002363 14 1 0.000021639 -0.000004530 0.000029824 15 1 -0.000012908 0.000008847 0.000007189 16 1 -0.000027769 0.000016616 -0.000000196 ------------------------------------------------------------------- Cartesian Forces: Max 0.000076481 RMS 0.000024389 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000066265 RMS 0.000014036 Search for a saddle point. Step number 37 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 24 25 26 29 30 31 32 33 34 35 36 37 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.14129 0.00597 0.00965 0.01627 0.01964 Eigenvalues --- 0.02231 0.02647 0.02855 0.03070 0.03205 Eigenvalues --- 0.03571 0.04218 0.05143 0.05960 0.07707 Eigenvalues --- 0.08584 0.08919 0.09526 0.11147 0.12050 Eigenvalues --- 0.12361 0.12614 0.15115 0.15330 0.16178 Eigenvalues --- 0.16785 0.17455 0.30930 0.36036 0.36039 Eigenvalues --- 0.36055 0.36064 0.36069 0.36099 0.36139 Eigenvalues --- 0.36140 0.36382 0.36526 0.44470 0.46631 Eigenvalues --- 0.53894 0.575201000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: A10 D17 D42 D20 A25 1 0.25136 -0.24190 -0.23667 -0.23255 0.22539 A16 A1 D35 D39 D40 1 -0.22353 -0.20906 -0.19995 -0.19787 -0.18062 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03256 -0.15694 -0.00005 -0.14129 2 R2 -0.65878 0.08453 0.00001 0.00597 3 R3 0.00172 -0.00742 0.00000 0.00965 4 R4 0.00143 -0.00768 0.00000 0.01627 5 R5 -0.03256 0.14626 0.00000 0.01964 6 R6 0.00000 -0.00240 0.00001 0.02231 7 R7 0.65881 0.03469 -0.00001 0.02647 8 R8 -0.00172 0.00223 0.00001 0.02855 9 R9 -0.00143 0.00581 0.00002 0.03070 10 R10 -0.03255 -0.13608 0.00002 0.03205 11 R11 -0.00143 -0.00494 0.00001 0.03571 12 R12 -0.00172 -0.00637 -0.00003 0.04218 13 R13 0.03256 0.16487 0.00001 0.05143 14 R14 0.00000 0.00399 0.00000 0.05960 15 R15 0.00143 0.00741 0.00001 0.07707 16 R16 0.00172 0.00614 -0.00001 0.08584 17 A1 0.07333 -0.20906 0.00000 0.08919 18 A2 -0.00248 0.13107 0.00000 0.09526 19 A3 -0.01443 -0.02254 0.00001 0.11147 20 A4 -0.01707 0.06884 0.00002 0.12050 21 A5 0.00893 -0.08066 0.00001 0.12361 22 A6 -0.01567 0.01490 -0.00002 0.12614 23 A7 0.00001 -0.00152 0.00001 0.15115 24 A8 0.00845 0.01793 -0.00001 0.15330 25 A9 -0.00846 -0.01458 -0.00005 0.16178 26 A10 -0.07333 0.25136 0.00000 0.16785 27 A11 0.00245 -0.06661 0.00000 0.17455 28 A12 0.01448 -0.06342 0.00000 0.30930 29 A13 0.01706 0.05055 0.00001 0.36036 30 A14 -0.00895 -0.03520 -0.00001 0.36039 31 A15 0.01568 -0.02532 -0.00001 0.36055 32 A16 -0.07330 -0.22353 -0.00001 0.36064 33 A17 -0.00895 -0.03487 0.00000 0.36069 34 A18 0.01704 0.01402 0.00001 0.36099 35 A19 0.01446 -0.00589 0.00000 0.36139 36 A20 0.00250 0.13815 0.00001 0.36140 37 A21 0.01568 0.00875 0.00000 0.36382 38 A22 0.00000 0.01987 0.00000 0.36526 39 A23 -0.00843 0.00517 -0.00005 0.44470 40 A24 0.00844 -0.03762 0.00004 0.46631 41 A25 0.07332 0.22539 -0.00002 0.53894 42 A26 0.00894 0.05621 -0.00006 0.57520 43 A27 -0.01707 -0.01317 0.000001000.00000 44 A28 -0.01444 -0.03162 0.000001000.00000 45 A29 -0.00247 -0.10369 0.000001000.00000 46 A30 -0.01568 -0.02814 0.000001000.00000 47 D1 0.06170 -0.16621 0.000001000.00000 48 D2 0.06337 -0.16911 0.000001000.00000 49 D3 0.05400 -0.16253 0.000001000.00000 50 D4 0.05567 -0.16543 0.000001000.00000 51 D5 -0.01088 0.06859 0.000001000.00000 52 D6 -0.00921 0.06570 0.000001000.00000 53 D7 -0.00001 -0.10698 0.000001000.00000 54 D8 0.03925 0.01722 0.000001000.00000 55 D9 0.08783 -0.01358 0.000001000.00000 56 D10 -0.08783 -0.05108 0.000001000.00000 57 D11 -0.04858 0.07311 0.000001000.00000 58 D12 0.00000 0.04232 0.000001000.00000 59 D13 -0.03926 -0.03543 0.000001000.00000 60 D14 0.00000 0.08877 0.000001000.00000 61 D15 0.04857 0.05798 0.000001000.00000 62 D16 0.06170 -0.11835 0.000001000.00000 63 D17 0.05397 -0.24190 0.000001000.00000 64 D18 -0.01090 0.05102 0.000001000.00000 65 D19 0.06338 -0.10900 0.000001000.00000 66 D20 0.05565 -0.23255 0.000001000.00000 67 D21 -0.00921 0.06037 0.000001000.00000 68 D22 -0.00002 -0.12040 0.000001000.00000 69 D23 0.03924 -0.05582 0.000001000.00000 70 D24 0.08782 -0.08526 0.000001000.00000 71 D25 -0.08782 0.03344 0.000001000.00000 72 D26 -0.04856 0.09802 0.000001000.00000 73 D27 0.00002 0.06858 0.000001000.00000 74 D28 -0.03925 -0.01253 0.000001000.00000 75 D29 0.00001 0.05206 0.000001000.00000 76 D30 0.04859 0.02262 0.000001000.00000 77 D31 -0.06170 -0.13363 0.000001000.00000 78 D32 -0.06337 -0.08635 0.000001000.00000 79 D33 0.01088 0.06085 0.000001000.00000 80 D34 0.00921 0.10813 0.000001000.00000 81 D35 -0.05397 -0.19995 0.000001000.00000 82 D36 -0.05565 -0.15267 0.000001000.00000 83 D37 -0.06171 -0.14182 0.000001000.00000 84 D38 0.01087 0.11097 0.000001000.00000 85 D39 -0.05400 -0.19787 0.000001000.00000 86 D40 -0.06338 -0.18062 0.000001000.00000 87 D41 0.00921 0.07217 0.000001000.00000 88 D42 -0.05566 -0.23667 0.000001000.00000 RFO step: Lambda0=1.537320332D-08 Lambda=-1.44653503D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00034835 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62540 0.00000 0.00000 -0.00008 -0.00008 2.62532 R2 5.94594 0.00003 0.00000 0.00031 0.00031 5.94624 R3 2.03331 0.00001 0.00000 0.00002 0.00002 2.03333 R4 2.03006 -0.00001 0.00000 -0.00005 -0.00005 2.03001 R5 2.62533 -0.00003 0.00000 -0.00001 -0.00001 2.62532 R6 2.03307 -0.00001 0.00000 -0.00002 -0.00002 2.03305 R7 5.94620 0.00001 0.00000 -0.00002 -0.00002 5.94619 R8 2.03336 -0.00001 0.00000 -0.00001 -0.00001 2.03334 R9 2.03001 0.00000 0.00000 0.00001 0.00001 2.03002 R10 2.62534 0.00005 0.00000 0.00009 0.00009 2.62544 R11 2.03000 0.00001 0.00000 0.00002 0.00002 2.03002 R12 2.03335 0.00000 0.00000 0.00000 0.00000 2.03334 R13 2.62535 -0.00007 0.00000 -0.00004 -0.00004 2.62531 R14 2.03306 0.00000 0.00000 -0.00001 -0.00001 2.03305 R15 2.03003 -0.00001 0.00000 -0.00001 -0.00001 2.03002 R16 2.03331 0.00001 0.00000 0.00002 0.00002 2.03333 A1 1.00790 0.00003 0.00000 -0.00015 -0.00015 1.00775 A2 2.07720 -0.00002 0.00000 -0.00020 -0.00020 2.07700 A3 2.07475 0.00000 0.00000 -0.00010 -0.00010 2.07466 A4 2.45440 0.00000 0.00000 -0.00006 -0.00006 2.45434 A5 1.69409 0.00000 0.00000 0.00036 0.00036 1.69446 A6 1.98652 0.00000 0.00000 0.00005 0.00005 1.98656 A7 2.10309 0.00000 0.00000 0.00003 0.00003 2.10312 A8 2.06293 -0.00002 0.00000 -0.00008 -0.00008 2.06285 A9 2.06273 0.00001 0.00000 0.00009 0.00009 2.06283 A10 1.00766 -0.00001 0.00000 0.00009 0.00009 1.00776 A11 2.07697 0.00001 0.00000 0.00012 0.00012 2.07708 A12 2.07487 -0.00001 0.00000 -0.00004 -0.00004 2.07483 A13 2.45388 0.00001 0.00000 0.00042 0.00042 2.45430 A14 1.69495 -0.00002 0.00000 -0.00053 -0.00053 1.69442 A15 1.98645 0.00000 0.00000 0.00001 0.00001 1.98646 A16 1.00791 0.00002 0.00000 -0.00014 -0.00014 1.00777 A17 1.69429 0.00001 0.00000 0.00022 0.00022 1.69451 A18 2.45468 -0.00002 0.00000 -0.00041 -0.00041 2.45427 A19 2.07464 0.00001 0.00000 0.00026 0.00026 2.07490 A20 2.07678 -0.00001 0.00000 0.00009 0.00009 2.07687 A21 1.98658 0.00000 0.00000 -0.00005 -0.00005 1.98653 A22 2.10307 0.00001 0.00000 0.00007 0.00007 2.10314 A23 2.06288 0.00000 0.00000 -0.00001 -0.00001 2.06287 A24 2.06298 -0.00001 0.00000 -0.00013 -0.00013 2.06285 A25 1.00773 -0.00001 0.00000 0.00005 0.00005 1.00778 A26 1.69419 0.00001 0.00000 -0.00005 -0.00005 1.69415 A27 2.45436 0.00000 0.00000 0.00014 0.00014 2.45450 A28 2.07465 0.00001 0.00000 0.00000 0.00000 2.07465 A29 2.07724 0.00000 0.00000 -0.00001 -0.00001 2.07723 A30 1.98657 -0.00001 0.00000 -0.00006 -0.00006 1.98650 D1 0.76308 0.00000 0.00000 0.00017 0.00017 0.76325 D2 -2.02389 0.00000 0.00000 0.00002 0.00002 -2.02387 D3 3.10266 0.00002 0.00000 0.00013 0.00013 3.10280 D4 0.31569 0.00001 0.00000 -0.00001 -0.00001 0.31568 D5 -0.62480 -0.00002 0.00000 -0.00030 -0.00030 -0.62510 D6 2.87142 -0.00002 0.00000 -0.00045 -0.00045 2.87097 D7 3.14140 0.00001 0.00000 0.00033 0.00033 -3.14145 D8 1.05043 0.00000 0.00000 0.00032 0.00032 1.05075 D9 -1.43552 0.00000 0.00000 0.00032 0.00032 -1.43520 D10 1.43503 0.00001 0.00000 0.00080 0.00080 1.43583 D11 -0.65594 0.00000 0.00000 0.00079 0.00079 -0.65516 D12 3.14129 0.00000 0.00000 0.00078 0.00078 -3.14111 D13 -1.05066 0.00000 0.00000 0.00001 0.00001 -1.05065 D14 3.14156 -0.00001 0.00000 0.00000 0.00000 3.14155 D15 0.65561 -0.00001 0.00000 -0.00001 -0.00001 0.65560 D16 -0.76312 0.00000 0.00000 0.00002 0.00002 -0.76310 D17 -3.10212 -0.00001 0.00000 -0.00046 -0.00046 -3.10258 D18 0.62569 -0.00002 0.00000 -0.00061 -0.00061 0.62508 D19 2.02389 0.00000 0.00000 0.00014 0.00014 2.02403 D20 -0.31511 -0.00001 0.00000 -0.00034 -0.00034 -0.31546 D21 -2.87049 -0.00002 0.00000 -0.00050 -0.00050 -2.87098 D22 3.14145 0.00000 0.00000 0.00037 0.00037 -3.14136 D23 -1.05087 0.00000 0.00000 0.00056 0.00056 -1.05031 D24 1.43589 -0.00001 0.00000 0.00019 0.00019 1.43608 D25 -1.43576 0.00000 0.00000 0.00047 0.00047 -1.43529 D26 0.65510 0.00001 0.00000 0.00066 0.00066 0.65576 D27 -3.14133 -0.00001 0.00000 0.00029 0.00029 -3.14104 D28 1.05070 0.00000 0.00000 0.00009 0.00009 1.05079 D29 3.14156 0.00000 0.00000 0.00028 0.00028 -3.14134 D30 -0.65486 -0.00002 0.00000 -0.00009 -0.00009 -0.65495 D31 0.76299 0.00002 0.00000 0.00021 0.00021 0.76321 D32 -2.02457 0.00002 0.00000 0.00048 0.00048 -2.02410 D33 -0.62524 0.00000 0.00000 0.00019 0.00020 -0.62505 D34 2.87038 0.00001 0.00000 0.00046 0.00046 2.87083 D35 3.10305 0.00000 0.00000 -0.00033 -0.00033 3.10272 D36 0.31549 0.00001 0.00000 -0.00007 -0.00007 0.31542 D37 -0.76308 0.00000 0.00000 0.00005 0.00005 -0.76303 D38 0.62489 0.00001 0.00000 0.00003 0.00003 0.62492 D39 -3.10258 0.00000 0.00000 -0.00013 -0.00013 -3.10271 D40 2.02446 0.00000 0.00000 -0.00019 -0.00019 2.02427 D41 -2.87075 0.00000 0.00000 -0.00021 -0.00021 -2.87096 D42 -0.31504 0.00000 0.00000 -0.00037 -0.00037 -0.31540 Item Value Threshold Converged? Maximum Force 0.000066 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.001309 0.001800 YES RMS Displacement 0.000348 0.001200 YES Predicted change in Energy=-6.464210D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3893 1.3161 1.5089 -DE/DX = 0.0 ! ! R2 R(1,6) 3.1465 5.9359 1.5528 -DE/DX = 0.0 ! ! R3 R(1,7) 1.076 1.0734 1.0856 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0743 1.0746 1.0848 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3893 1.5089 1.3161 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0759 1.0769 1.0769 -DE/DX = 0.0 ! ! R7 R(3,4) 3.1466 1.5528 5.9359 -DE/DX = 0.0 ! ! R8 R(3,13) 1.076 1.0856 1.0734 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0742 1.0848 1.0746 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3893 1.5089 1.3161 -DE/DX = 0.0001 ! ! R11 R(4,15) 1.0742 1.0848 1.0746 -DE/DX = 0.0 ! ! R12 R(4,16) 1.076 1.0856 1.0734 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3893 1.3161 1.5089 -DE/DX = -0.0001 ! ! R14 R(5,9) 1.0758 1.0769 1.0769 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0742 1.0746 1.0848 -DE/DX = 0.0 ! ! R16 R(6,11) 1.076 1.0734 1.0856 -DE/DX = 0.0 ! ! A1 A(2,1,6) 57.7481 29.3678 111.3488 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.0148 121.8675 109.9726 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.8747 121.8227 109.9612 -DE/DX = 0.0 ! ! A4 A(6,1,7) 140.6268 145.9727 108.3445 -DE/DX = 0.0 ! ! A5 A(6,1,12) 97.0643 95.2423 109.4122 -DE/DX = 0.0 ! ! A6 A(7,1,12) 113.819 116.3095 107.715 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.4983 124.8058 124.8058 -DE/DX = 0.0 ! ! A8 A(1,2,8) 118.1972 119.6797 115.5065 -DE/DX = 0.0 ! ! A9 A(3,2,8) 118.186 115.5065 119.6797 -DE/DX = 0.0 ! ! A10 A(2,3,4) 57.7349 111.3488 29.3678 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.0014 109.9726 121.8675 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.8812 109.9612 121.8227 -DE/DX = 0.0 ! ! A13 A(4,3,13) 140.5971 108.3445 145.9727 -DE/DX = 0.0 ! ! A14 A(4,3,14) 97.1137 109.4122 95.2423 -DE/DX = 0.0 ! ! A15 A(13,3,14) 113.8154 107.715 116.3095 -DE/DX = 0.0 ! ! A16 A(3,4,5) 57.7489 111.3488 29.3678 -DE/DX = 0.0 ! ! A17 A(3,4,15) 97.0755 109.4122 95.2423 -DE/DX = 0.0 ! ! A18 A(3,4,16) 140.6427 108.3445 145.9727 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.8683 109.9612 121.8227 -DE/DX = 0.0 ! ! A20 A(5,4,16) 118.9906 109.9726 121.8675 -DE/DX = 0.0 ! ! A21 A(15,4,16) 113.8227 107.715 116.3095 -DE/DX = 0.0 ! ! A22 A(4,5,6) 120.4969 124.8058 124.8058 -DE/DX = 0.0 ! ! A23 A(4,5,9) 118.1943 115.5065 119.6797 -DE/DX = 0.0 ! ! A24 A(6,5,9) 118.2002 119.6797 115.5065 -DE/DX = 0.0 ! ! A25 A(1,6,5) 57.7385 29.3678 111.3488 -DE/DX = 0.0 ! ! A26 A(1,6,10) 97.07 95.2423 109.4122 -DE/DX = 0.0 ! ! A27 A(1,6,11) 140.6245 145.9727 108.3445 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.8687 121.8227 109.9612 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.017 121.8675 109.9726 -DE/DX = 0.0 ! ! A30 A(10,6,11) 113.8219 116.3095 107.715 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 43.7212 26.8372 114.6688 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -115.9603 -152.081 -64.2899 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 177.7694 179.1081 -125.2257 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 18.0878 0.1899 55.8156 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -35.7983 -1.0921 -6.7722 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 164.5202 179.9897 174.2692 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -180.011 180.0 -180.0 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) 60.1852 23.5562 58.2398 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) -82.2492 -135.0765 -58.9374 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) 82.2209 135.0766 58.9374 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) -37.5828 -21.3673 -62.8228 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) -180.0173 -180.0 180.0 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) -60.1983 -23.5562 -58.2398 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) 179.9979 180.0 -180.0 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) 37.5634 21.3673 62.8228 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -43.7234 -114.6688 -26.8372 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) -177.7385 125.2257 -179.1081 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) 35.8495 6.7722 1.0921 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) 115.9604 64.2899 152.081 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) -18.0547 -55.8156 -0.1899 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) -164.4667 -174.2692 -179.9897 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) -180.008 -180.0 180.0 -DE/DX = 0.0 ! ! D23 D(2,3,4,15) -60.2106 -58.2398 -23.5562 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) 82.2704 58.9374 135.0765 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) -82.2632 -58.9374 -135.0765 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) 37.5343 62.8228 21.3673 -DE/DX = 0.0 ! ! D27 D(13,3,4,16) -179.9848 180.0 -180.0 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) 60.2009 58.2398 23.5562 -DE/DX = 0.0 ! ! D29 D(14,3,4,15) -180.0016 180.0 180.0 -DE/DX = 0.0 ! ! D30 D(14,3,4,16) -37.5207 -62.8228 -21.3673 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 43.7162 114.6688 26.8372 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) -115.9994 -64.2899 -152.081 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) -35.8239 -6.7722 -1.0921 -DE/DX = 0.0 ! ! D34 D(15,4,5,9) 164.4605 174.2692 179.9897 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) 177.7918 -125.2257 179.1081 -DE/DX = 0.0 ! ! D36 D(16,4,5,9) 18.0762 55.8156 0.1899 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -43.7215 -26.8372 -114.6688 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) 35.8038 1.0921 6.7722 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) -177.7647 -179.1081 125.2257 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) 115.9929 152.081 64.2899 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) -164.4818 -179.9897 -174.2692 -DE/DX = 0.0 ! ! D42 D(9,5,6,11) -18.0502 -0.1899 -55.8156 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.979169 1.747353 0.976363 2 6 0 -4.606027 2.329098 -0.228834 3 6 0 -3.642856 1.731306 -1.031953 4 6 0 -3.308269 1.984559 2.086538 5 6 0 -2.344975 1.386559 1.283708 6 6 0 -1.971633 1.968049 0.078483 7 1 0 -5.700971 2.249214 1.596746 8 1 0 -4.809154 3.375791 -0.372494 9 1 0 -2.141435 0.340023 1.427864 10 1 0 -1.932470 3.039373 0.009647 11 1 0 -1.249806 1.466043 -0.541749 12 1 0 -5.018240 0.676009 1.045132 13 1 0 -3.345538 2.221366 -1.942574 14 1 0 -3.602863 0.659050 -1.083395 15 1 0 -3.348311 3.056842 2.137267 16 1 0 -3.605005 1.494982 2.997602 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389302 0.000000 3 C 2.412327 1.389264 0.000000 4 C 2.020065 2.676533 3.146596 0.000000 5 C 2.676492 2.878979 2.676869 1.389271 0.000000 6 C 3.146454 2.676721 2.020421 2.412292 1.389274 7 H 1.075982 2.130263 3.378479 2.456616 3.479206 8 H 2.121351 1.075856 2.121195 3.199222 3.573825 9 H 3.199557 3.574253 3.200099 2.121286 1.075848 10 H 3.447641 2.776558 2.391942 2.705352 2.127248 11 H 4.036329 3.479511 2.457102 3.378464 2.130260 12 H 1.074259 2.127348 2.705478 2.391826 2.776355 13 H 3.378407 2.130105 1.076005 4.036237 3.479500 14 H 2.705776 2.127363 1.074234 3.448512 2.777540 15 H 2.392103 2.776670 3.447863 1.074229 2.127226 16 H 2.457117 3.479610 4.036656 1.076000 2.129992 6 7 8 9 10 6 C 0.000000 7 H 4.036352 0.000000 8 H 3.199476 2.437707 0.000000 9 H 2.121352 4.042750 4.424241 0.000000 10 H 1.074247 4.164712 2.921391 3.056386 0.000000 11 H 1.075979 4.999938 4.042863 2.437683 1.801509 12 H 3.447549 1.801492 3.056501 2.921538 4.022399 13 H 2.456920 4.251544 2.437216 4.043410 2.545008 14 H 2.392562 3.756838 3.056338 2.923008 3.106588 15 H 2.705422 2.545473 2.921420 3.056290 2.555715 16 H 3.378307 2.631414 4.042891 2.437221 3.756380 11 12 13 14 15 11 H 0.000000 12 H 4.164546 0.000000 13 H 2.631523 3.756653 0.000000 14 H 2.545878 2.556209 1.801453 0.000000 15 H 3.756526 3.106411 4.164509 4.023291 0.000000 16 H 4.251448 2.545603 5.000030 4.165733 1.801520 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.975015 1.207586 -0.256893 2 6 0 1.412464 0.002145 0.277626 3 6 0 0.978916 -1.204738 -0.256717 4 6 0 -0.978621 1.204688 0.256881 5 6 0 -1.412458 -0.002023 -0.277634 6 6 0 -0.975193 -1.207601 0.256655 7 1 0 1.297204 2.127805 0.198220 8 1 0 1.804248 0.002736 1.279610 9 1 0 -1.804833 -0.002431 -1.279377 10 1 0 -0.820609 -1.279149 1.317311 11 1 0 -1.297506 -2.127710 -0.198588 12 1 0 0.820389 1.279027 -1.317562 13 1 0 1.303805 -2.123733 0.199005 14 1 0 0.825290 -1.277177 -1.317439 15 1 0 -0.824558 1.276562 1.317572 16 1 0 -1.304166 2.123732 -0.198262 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5908305 4.0341284 2.4718400 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17062 -11.16999 -11.16991 -11.16970 -11.15035 Alpha occ. eigenvalues -- -11.15033 -1.10055 -1.03224 -0.95524 -0.87201 Alpha occ. eigenvalues -- -0.76461 -0.74765 -0.65471 -0.63081 -0.60684 Alpha occ. eigenvalues -- -0.57221 -0.52887 -0.50795 -0.50756 -0.50296 Alpha occ. eigenvalues -- -0.47900 -0.33715 -0.28102 Alpha virt. eigenvalues -- 0.14412 0.20684 0.28001 0.28799 0.30971 Alpha virt. eigenvalues -- 0.32784 0.33096 0.34113 0.37756 0.38023 Alpha virt. eigenvalues -- 0.38456 0.38824 0.41867 0.53028 0.53982 Alpha virt. eigenvalues -- 0.57309 0.57353 0.88004 0.88845 0.89371 Alpha virt. eigenvalues -- 0.93601 0.97945 0.98263 1.06957 1.07132 Alpha virt. eigenvalues -- 1.07491 1.09164 1.12134 1.14696 1.20027 Alpha virt. eigenvalues -- 1.26121 1.28949 1.29577 1.31544 1.33177 Alpha virt. eigenvalues -- 1.34292 1.38374 1.40629 1.41957 1.43379 Alpha virt. eigenvalues -- 1.45974 1.48855 1.61268 1.62736 1.67691 Alpha virt. eigenvalues -- 1.77730 1.95854 2.00059 2.28244 2.30823 Alpha virt. eigenvalues -- 2.75429 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373249 0.438382 -0.112873 0.093403 -0.055858 -0.018454 2 C 0.438382 5.303816 0.438529 -0.055863 -0.052669 -0.055829 3 C -0.112873 0.438529 5.373176 -0.018450 -0.055783 0.093211 4 C 0.093403 -0.055863 -0.018450 5.373358 0.438334 -0.112873 5 C -0.055858 -0.052669 -0.055783 0.438334 5.303840 0.438515 6 C -0.018454 -0.055829 0.093211 -0.112873 0.438515 5.373172 7 H 0.387635 -0.044461 0.003385 -0.010576 0.001085 0.000187 8 H -0.042368 0.407696 -0.042386 0.000214 0.000010 0.000219 9 H 0.000216 0.000010 0.000216 -0.042371 0.407692 -0.042354 10 H 0.000461 -0.006398 -0.021025 0.000557 -0.049746 0.397103 11 H 0.000187 0.001084 -0.010541 0.003385 -0.044465 0.387639 12 H 0.397080 -0.049719 0.000559 -0.021036 -0.006395 0.000462 13 H 0.003387 -0.044496 0.387634 0.000187 0.001084 -0.010555 14 H 0.000552 -0.049711 0.397082 0.000459 -0.006384 -0.020980 15 H -0.021027 -0.006396 0.000461 0.397096 -0.049735 0.000556 16 H -0.010554 0.001085 0.000187 0.387648 -0.044504 0.003388 7 8 9 10 11 12 1 C 0.387635 -0.042368 0.000216 0.000461 0.000187 0.397080 2 C -0.044461 0.407696 0.000010 -0.006398 0.001084 -0.049719 3 C 0.003385 -0.042386 0.000216 -0.021025 -0.010541 0.000559 4 C -0.010576 0.000214 -0.042371 0.000557 0.003385 -0.021036 5 C 0.001085 0.000010 0.407692 -0.049746 -0.044465 -0.006395 6 C 0.000187 0.000219 -0.042354 0.397103 0.387639 0.000462 7 H 0.471727 -0.002375 -0.000016 -0.000011 0.000000 -0.024068 8 H -0.002375 0.468730 0.000004 0.000398 -0.000016 0.002273 9 H -0.000016 0.000004 0.468685 0.002273 -0.002375 0.000398 10 H -0.000011 0.000398 0.002273 0.474403 -0.024074 -0.000005 11 H 0.000000 -0.000016 -0.002375 -0.024074 0.471730 -0.000011 12 H -0.024068 0.002273 0.000398 -0.000005 -0.000011 0.474389 13 H -0.000062 -0.002381 -0.000016 -0.000564 -0.000293 -0.000042 14 H -0.000042 0.002274 0.000396 0.000958 -0.000563 0.001854 15 H -0.000564 0.000398 0.002274 0.001855 -0.000042 0.000960 16 H -0.000293 -0.000016 -0.002380 -0.000042 -0.000062 -0.000562 13 14 15 16 1 C 0.003387 0.000552 -0.021027 -0.010554 2 C -0.044496 -0.049711 -0.006396 0.001085 3 C 0.387634 0.397082 0.000461 0.000187 4 C 0.000187 0.000459 0.397096 0.387648 5 C 0.001084 -0.006384 -0.049735 -0.044504 6 C -0.010555 -0.020980 0.000556 0.003388 7 H -0.000062 -0.000042 -0.000564 -0.000293 8 H -0.002381 0.002274 0.000398 -0.000016 9 H -0.000016 0.000396 0.002274 -0.002380 10 H -0.000564 0.000958 0.001855 -0.000042 11 H -0.000293 -0.000563 -0.000042 -0.000062 12 H -0.000042 0.001854 0.000960 -0.000562 13 H 0.471803 -0.024084 -0.000011 0.000000 14 H -0.024084 0.474364 -0.000005 -0.000011 15 H -0.000011 -0.000005 0.474393 -0.024068 16 H 0.000000 -0.000011 -0.024068 0.471783 Mulliken charges: 1 1 C -0.433419 2 C -0.225059 3 C -0.433382 4 C -0.433472 5 C -0.225022 6 C -0.433408 7 H 0.218448 8 H 0.207325 9 H 0.207349 10 H 0.223856 11 H 0.218418 12 H 0.223862 13 H 0.218407 14 H 0.223840 15 H 0.223855 16 H 0.218402 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008891 2 C -0.017733 3 C 0.008865 4 C 0.008784 5 C -0.017673 6 C 0.008866 Electronic spatial extent (au): = 569.8561 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0008 Y= 0.0000 Z= 0.0000 Tot= 0.0008 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3745 YY= -35.6424 ZZ= -36.8768 XY= -0.0143 XZ= 2.0264 YZ= 0.0030 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4099 YY= 3.3221 ZZ= 2.0878 XY= -0.0143 XZ= 2.0264 YZ= 0.0030 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0107 YYY= -0.0017 ZZZ= 0.0003 XYY= -0.0015 XXY= 0.0022 XXZ= -0.0036 XZZ= 0.0008 YZZ= -0.0015 YYZ= -0.0002 XYZ= 0.0009 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.5972 YYYY= -308.2140 ZZZZ= -86.4960 XXXY= -0.0979 XXXZ= 13.2439 YYYX= -0.0248 YYYZ= 0.0191 ZZZX= 2.6552 ZZZY= 0.0058 XXYY= -111.4786 XXZZ= -73.4558 YYZZ= -68.8240 XXYZ= 0.0089 YYXZ= 4.0263 ZZXY= -0.0082 N-N= 2.317649730276D+02 E-N=-1.001870940426D+03 KE= 2.312269137203D+02 1|1| IMPERIAL COLLEGE-CHWS-262|FTS|RHF|3-21G|C6H10|JOH13|07-Dec-2015|0 ||# opt=qst2 freq hf/3-21g geom=connectivity integral=grid=ultrafine|| Title Card Required||0,1|C,-4.9791689048,1.747352698,0.9763630703|C,-4 .606027065,2.3290975258,-0.2288335717|C,-3.6428555913,1.7313060345,-1. 0319525272|C,-3.308268681,1.9845590555,2.0865377165|C,-2.3449748099,1. 3865592431,1.2837078664|C,-1.9716325637,1.9680493807,0.0784827474|H,-5 .7009705235,2.2492141023,1.5967457567|H,-4.8091544813,3.3757906548,-0. 372494165|H,-2.1414345499,0.3400227845,1.4278640768|H,-1.9324698945,3. 0393728109,0.0096473052|H,-1.2498059163,1.4660434676,-0.5417491527|H,- 5.0182401585,0.6760090924,1.0451315627|H,-3.345537684,2.2213655989,-1. 9425738354|H,-3.6028629955,0.6590499765,-1.0833951826|H,-3.3483107491, 3.0568419558,2.13726721|H,-3.6050046519,1.4949822087,2.9976022526||Ver sion=EM64W-G09RevD.01|State=1-A|HF=-231.6193224|RMSD=6.806e-009|RMSF=2 .439e-005|Dipole=0.0002731,-0.0000536,0.0001655|Quadrupole=-2.2470899, 1.8593109,0.387779,-0.5690627,-3.1339367,-0.3739826|PG=C01 [X(C6H10)]| |@ UPON JULIA'S CLOTHES WHENAS IN SILKS MY JULIA GOES, THEN, THEN, METHINKS, HOW SWEETLY FLOWS THAT LIQUEFACTION OF HER CLOTHES. NEXT, WHEN I CAST MINE EYES, AND SEE THAT BRAVE VIBRATION, EACH WAY FREE, O, HOW THAT GLITTERING TAKETH ME! -- ROBERT HERRICK, 1648 Job cpu time: 0 days 0 hours 2 minutes 29.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 07 15:14:28 2015. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,18=20,29=7,30=1,38=1,40=1/1,3; 2/9=110,12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,18=20,30=1/3; 99//99; Structure from the checkpoint file: "H:\Computational\Tutorial\Chair Boat\boat_ts_opt.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-4.9791689048,1.747352698,0.9763630703 C,0,-4.606027065,2.3290975258,-0.2288335717 C,0,-3.6428555913,1.7313060345,-1.0319525272 C,0,-3.308268681,1.9845590555,2.0865377165 C,0,-2.3449748099,1.3865592431,1.2837078664 C,0,-1.9716325637,1.9680493807,0.0784827474 H,0,-5.7009705235,2.2492141023,1.5967457567 H,0,-4.8091544813,3.3757906548,-0.372494165 H,0,-2.1414345499,0.3400227845,1.4278640768 H,0,-1.9324698945,3.0393728109,0.0096473052 H,0,-1.2498059163,1.4660434676,-0.5417491527 H,0,-5.0182401585,0.6760090924,1.0451315627 H,0,-3.345537684,2.2213655989,-1.9425738354 H,0,-3.6028629955,0.6590499765,-1.0833951826 H,0,-3.3483107491,3.0568419558,2.13726721 H,0,-3.6050046519,1.4949822087,2.9976022526 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) 3.1465 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.076 calculate D2E/DX2 analytically ! ! R4 R(1,12) 1.0743 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3893 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0759 calculate D2E/DX2 analytically ! ! R7 R(3,4) 3.1466 calculate D2E/DX2 analytically ! ! R8 R(3,13) 1.076 calculate D2E/DX2 analytically ! ! R9 R(3,14) 1.0742 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3893 calculate D2E/DX2 analytically ! ! R11 R(4,15) 1.0742 calculate D2E/DX2 analytically ! ! R12 R(4,16) 1.076 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3893 calculate D2E/DX2 analytically ! ! R14 R(5,9) 1.0758 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) 57.7481 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.0148 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 118.8747 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 140.6268 calculate D2E/DX2 analytically ! ! A5 A(6,1,12) 97.0643 calculate D2E/DX2 analytically ! ! A6 A(7,1,12) 113.819 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 120.4983 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 118.1972 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 118.186 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 57.7349 calculate D2E/DX2 analytically ! ! A11 A(2,3,13) 119.0014 calculate D2E/DX2 analytically ! ! A12 A(2,3,14) 118.8812 calculate D2E/DX2 analytically ! ! A13 A(4,3,13) 140.5971 calculate D2E/DX2 analytically ! ! A14 A(4,3,14) 97.1137 calculate D2E/DX2 analytically ! ! A15 A(13,3,14) 113.8154 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 57.7489 calculate D2E/DX2 analytically ! ! A17 A(3,4,15) 97.0755 calculate D2E/DX2 analytically ! ! A18 A(3,4,16) 140.6427 calculate D2E/DX2 analytically ! ! A19 A(5,4,15) 118.8683 calculate D2E/DX2 analytically ! ! A20 A(5,4,16) 118.9906 calculate D2E/DX2 analytically ! ! A21 A(15,4,16) 113.8227 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 120.4969 calculate D2E/DX2 analytically ! ! A23 A(4,5,9) 118.1943 calculate D2E/DX2 analytically ! ! A24 A(6,5,9) 118.2002 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 57.7385 calculate D2E/DX2 analytically ! ! A26 A(1,6,10) 97.07 calculate D2E/DX2 analytically ! ! A27 A(1,6,11) 140.6245 calculate D2E/DX2 analytically ! ! A28 A(5,6,10) 118.8687 calculate D2E/DX2 analytically ! ! A29 A(5,6,11) 119.017 calculate D2E/DX2 analytically ! ! A30 A(10,6,11) 113.8219 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 43.7212 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -115.9603 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 177.7694 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 18.0878 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,3) -35.7983 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,8) 164.5202 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 179.989 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) 60.1852 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) -82.2492 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) 82.2209 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,10) -37.5828 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,11) 179.9827 calculate D2E/DX2 analytically ! ! D13 D(12,1,6,5) -60.1983 calculate D2E/DX2 analytically ! ! D14 D(12,1,6,10) 179.9979 calculate D2E/DX2 analytically ! ! D15 D(12,1,6,11) 37.5634 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -43.7234 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,13) -177.7385 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,14) 35.8495 calculate D2E/DX2 analytically ! ! D19 D(8,2,3,4) 115.9604 calculate D2E/DX2 analytically ! ! D20 D(8,2,3,13) -18.0547 calculate D2E/DX2 analytically ! ! D21 D(8,2,3,14) -164.4667 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,5) 179.992 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,15) -60.2106 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,16) 82.2704 calculate D2E/DX2 analytically ! ! D25 D(13,3,4,5) -82.2632 calculate D2E/DX2 analytically ! ! D26 D(13,3,4,15) 37.5343 calculate D2E/DX2 analytically ! ! D27 D(13,3,4,16) -179.9848 calculate D2E/DX2 analytically ! ! D28 D(14,3,4,5) 60.2009 calculate D2E/DX2 analytically ! ! D29 D(14,3,4,15) 179.9984 calculate D2E/DX2 analytically ! ! D30 D(14,3,4,16) -37.5207 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) 43.7162 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,9) -115.9994 calculate D2E/DX2 analytically ! ! D33 D(15,4,5,6) -35.8239 calculate D2E/DX2 analytically ! ! D34 D(15,4,5,9) 164.4605 calculate D2E/DX2 analytically ! ! D35 D(16,4,5,6) 177.7918 calculate D2E/DX2 analytically ! ! D36 D(16,4,5,9) 18.0762 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,1) -43.7215 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,10) 35.8038 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,11) -177.7647 calculate D2E/DX2 analytically ! ! D40 D(9,5,6,1) 115.9929 calculate D2E/DX2 analytically ! ! D41 D(9,5,6,10) -164.4818 calculate D2E/DX2 analytically ! ! D42 D(9,5,6,11) -18.0502 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 -4.979169 1.747353 0.976363 2 6 0 -4.606027 2.329098 -0.228834 3 6 0 -3.642856 1.731306 -1.031953 4 6 0 -3.308269 1.984559 2.086538 5 6 0 -2.344975 1.386559 1.283708 6 6 0 -1.971633 1.968049 0.078483 7 1 0 -5.700971 2.249214 1.596746 8 1 0 -4.809154 3.375791 -0.372494 9 1 0 -2.141435 0.340023 1.427864 10 1 0 -1.932470 3.039373 0.009647 11 1 0 -1.249806 1.466043 -0.541749 12 1 0 -5.018240 0.676009 1.045132 13 1 0 -3.345538 2.221366 -1.942574 14 1 0 -3.602863 0.659050 -1.083395 15 1 0 -3.348311 3.056842 2.137267 16 1 0 -3.605005 1.494982 2.997602 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389302 0.000000 3 C 2.412327 1.389264 0.000000 4 C 2.020065 2.676533 3.146596 0.000000 5 C 2.676492 2.878979 2.676869 1.389271 0.000000 6 C 3.146454 2.676721 2.020421 2.412292 1.389274 7 H 1.075982 2.130263 3.378479 2.456616 3.479206 8 H 2.121351 1.075856 2.121195 3.199222 3.573825 9 H 3.199557 3.574253 3.200099 2.121286 1.075848 10 H 3.447641 2.776558 2.391942 2.705352 2.127248 11 H 4.036329 3.479511 2.457102 3.378464 2.130260 12 H 1.074259 2.127348 2.705478 2.391826 2.776355 13 H 3.378407 2.130105 1.076005 4.036237 3.479500 14 H 2.705776 2.127363 1.074234 3.448512 2.777540 15 H 2.392103 2.776670 3.447863 1.074229 2.127226 16 H 2.457117 3.479610 4.036656 1.076000 2.129992 6 7 8 9 10 6 C 0.000000 7 H 4.036352 0.000000 8 H 3.199476 2.437707 0.000000 9 H 2.121352 4.042750 4.424241 0.000000 10 H 1.074247 4.164712 2.921391 3.056386 0.000000 11 H 1.075979 4.999938 4.042863 2.437683 1.801509 12 H 3.447549 1.801492 3.056501 2.921538 4.022399 13 H 2.456920 4.251544 2.437216 4.043410 2.545008 14 H 2.392562 3.756838 3.056338 2.923008 3.106588 15 H 2.705422 2.545473 2.921420 3.056290 2.555715 16 H 3.378307 2.631414 4.042891 2.437221 3.756380 11 12 13 14 15 11 H 0.000000 12 H 4.164546 0.000000 13 H 2.631523 3.756653 0.000000 14 H 2.545878 2.556209 1.801453 0.000000 15 H 3.756526 3.106411 4.164509 4.023291 0.000000 16 H 4.251448 2.545603 5.000030 4.165733 1.801520 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.975015 1.207586 -0.256893 2 6 0 1.412464 0.002145 0.277626 3 6 0 0.978916 -1.204738 -0.256717 4 6 0 -0.978621 1.204688 0.256881 5 6 0 -1.412458 -0.002023 -0.277634 6 6 0 -0.975193 -1.207601 0.256655 7 1 0 1.297204 2.127805 0.198220 8 1 0 1.804248 0.002736 1.279610 9 1 0 -1.804833 -0.002431 -1.279377 10 1 0 -0.820609 -1.279149 1.317311 11 1 0 -1.297506 -2.127710 -0.198588 12 1 0 0.820389 1.279027 -1.317562 13 1 0 1.303805 -2.123733 0.199005 14 1 0 0.825290 -1.277177 -1.317439 15 1 0 -0.824558 1.276562 1.317572 16 1 0 -1.304166 2.123732 -0.198262 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5908305 4.0341284 2.4718400 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7649730276 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Computational\Tutorial\Chair Boat\boat_ts_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619322404 A.U. after 1 cycles NFock= 1 Conv=0.98D-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 canonical form, NReq=4700597. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.78D+01 3.36D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 2.61D+00 5.46D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.72D-01 1.63D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 5.12D-03 2.54D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 6.71D-05 3.26D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.99D-06 8.59D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 4.71D-08 6.68D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 6.65D-10 6.40D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 9.70D-11 2.96D-06. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 2.54D-12 5.32D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 4.91D-14 8.09D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 31 with 3 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 2775 ScalPx= 1.45D+00 Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700965. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.85D-02 1.03D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.11D-03 1.53D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.73D-05 1.98D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.49D-07 8.50D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.25D-09 7.00D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.09D-12 5.58D-07. 28 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.69D-14 2.82D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 298 with 51 vectors. Isotropic polarizability for W= 0.000000 61.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17062 -11.16999 -11.16991 -11.16970 -11.15035 Alpha occ. eigenvalues -- -11.15033 -1.10055 -1.03224 -0.95524 -0.87201 Alpha occ. eigenvalues -- -0.76461 -0.74765 -0.65471 -0.63081 -0.60684 Alpha occ. eigenvalues -- -0.57221 -0.52887 -0.50795 -0.50756 -0.50296 Alpha occ. eigenvalues -- -0.47900 -0.33715 -0.28102 Alpha virt. eigenvalues -- 0.14412 0.20684 0.28001 0.28799 0.30971 Alpha virt. eigenvalues -- 0.32784 0.33096 0.34113 0.37756 0.38023 Alpha virt. eigenvalues -- 0.38456 0.38824 0.41867 0.53028 0.53982 Alpha virt. eigenvalues -- 0.57309 0.57353 0.88004 0.88845 0.89371 Alpha virt. eigenvalues -- 0.93601 0.97945 0.98263 1.06957 1.07132 Alpha virt. eigenvalues -- 1.07491 1.09164 1.12134 1.14696 1.20027 Alpha virt. eigenvalues -- 1.26121 1.28949 1.29577 1.31544 1.33177 Alpha virt. eigenvalues -- 1.34292 1.38374 1.40629 1.41957 1.43379 Alpha virt. eigenvalues -- 1.45974 1.48855 1.61268 1.62736 1.67691 Alpha virt. eigenvalues -- 1.77730 1.95854 2.00059 2.28244 2.30823 Alpha virt. eigenvalues -- 2.75429 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373249 0.438382 -0.112873 0.093403 -0.055858 -0.018454 2 C 0.438382 5.303816 0.438529 -0.055863 -0.052669 -0.055829 3 C -0.112873 0.438529 5.373176 -0.018450 -0.055783 0.093211 4 C 0.093403 -0.055863 -0.018450 5.373358 0.438334 -0.112873 5 C -0.055858 -0.052669 -0.055783 0.438334 5.303840 0.438515 6 C -0.018454 -0.055829 0.093211 -0.112873 0.438515 5.373172 7 H 0.387635 -0.044461 0.003385 -0.010576 0.001085 0.000187 8 H -0.042368 0.407696 -0.042386 0.000214 0.000010 0.000219 9 H 0.000216 0.000010 0.000216 -0.042371 0.407692 -0.042354 10 H 0.000461 -0.006398 -0.021025 0.000557 -0.049746 0.397103 11 H 0.000187 0.001084 -0.010541 0.003385 -0.044465 0.387639 12 H 0.397080 -0.049719 0.000559 -0.021036 -0.006395 0.000462 13 H 0.003387 -0.044496 0.387634 0.000187 0.001084 -0.010555 14 H 0.000552 -0.049711 0.397082 0.000459 -0.006384 -0.020980 15 H -0.021027 -0.006396 0.000461 0.397096 -0.049735 0.000556 16 H -0.010554 0.001085 0.000187 0.387648 -0.044504 0.003388 7 8 9 10 11 12 1 C 0.387635 -0.042368 0.000216 0.000461 0.000187 0.397080 2 C -0.044461 0.407696 0.000010 -0.006398 0.001084 -0.049719 3 C 0.003385 -0.042386 0.000216 -0.021025 -0.010541 0.000559 4 C -0.010576 0.000214 -0.042371 0.000557 0.003385 -0.021036 5 C 0.001085 0.000010 0.407692 -0.049746 -0.044465 -0.006395 6 C 0.000187 0.000219 -0.042354 0.397103 0.387639 0.000462 7 H 0.471727 -0.002375 -0.000016 -0.000011 0.000000 -0.024068 8 H -0.002375 0.468730 0.000004 0.000398 -0.000016 0.002273 9 H -0.000016 0.000004 0.468685 0.002273 -0.002375 0.000398 10 H -0.000011 0.000398 0.002273 0.474403 -0.024074 -0.000005 11 H 0.000000 -0.000016 -0.002375 -0.024074 0.471730 -0.000011 12 H -0.024068 0.002273 0.000398 -0.000005 -0.000011 0.474389 13 H -0.000062 -0.002381 -0.000016 -0.000564 -0.000293 -0.000042 14 H -0.000042 0.002274 0.000396 0.000958 -0.000563 0.001854 15 H -0.000564 0.000398 0.002274 0.001855 -0.000042 0.000960 16 H -0.000293 -0.000016 -0.002380 -0.000042 -0.000062 -0.000562 13 14 15 16 1 C 0.003387 0.000552 -0.021027 -0.010554 2 C -0.044496 -0.049711 -0.006396 0.001085 3 C 0.387634 0.397082 0.000461 0.000187 4 C 0.000187 0.000459 0.397096 0.387648 5 C 0.001084 -0.006384 -0.049735 -0.044504 6 C -0.010555 -0.020980 0.000556 0.003388 7 H -0.000062 -0.000042 -0.000564 -0.000293 8 H -0.002381 0.002274 0.000398 -0.000016 9 H -0.000016 0.000396 0.002274 -0.002380 10 H -0.000564 0.000958 0.001855 -0.000042 11 H -0.000293 -0.000563 -0.000042 -0.000062 12 H -0.000042 0.001854 0.000960 -0.000562 13 H 0.471803 -0.024084 -0.000011 0.000000 14 H -0.024084 0.474364 -0.000005 -0.000011 15 H -0.000011 -0.000005 0.474393 -0.024068 16 H 0.000000 -0.000011 -0.024068 0.471783 Mulliken charges: 1 1 C -0.433419 2 C -0.225059 3 C -0.433382 4 C -0.433472 5 C -0.225022 6 C -0.433407 7 H 0.218448 8 H 0.207325 9 H 0.207349 10 H 0.223856 11 H 0.218418 12 H 0.223862 13 H 0.218407 14 H 0.223840 15 H 0.223855 16 H 0.218402 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008891 2 C -0.017733 3 C 0.008865 4 C 0.008784 5 C -0.017673 6 C 0.008866 APT charges: 1 1 C 0.084235 2 C -0.212580 3 C 0.084336 4 C 0.084206 5 C -0.212431 6 C 0.084085 7 H 0.018045 8 H 0.027460 9 H 0.027458 10 H -0.009711 11 H 0.018079 12 H -0.009712 13 H 0.018004 14 H -0.009721 15 H -0.009743 16 H 0.017988 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.092569 2 C -0.185121 3 C 0.092620 4 C 0.092451 5 C -0.184972 6 C 0.092453 Electronic spatial extent (au): = 569.8561 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0008 Y= 0.0000 Z= 0.0000 Tot= 0.0008 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3745 YY= -35.6424 ZZ= -36.8768 XY= -0.0143 XZ= 2.0264 YZ= 0.0030 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4099 YY= 3.3221 ZZ= 2.0878 XY= -0.0143 XZ= 2.0264 YZ= 0.0030 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0107 YYY= -0.0017 ZZZ= 0.0003 XYY= -0.0015 XXY= 0.0022 XXZ= -0.0036 XZZ= 0.0008 YZZ= -0.0015 YYZ= -0.0002 XYZ= 0.0009 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.5972 YYYY= -308.2140 ZZZZ= -86.4960 XXXY= -0.0979 XXXZ= 13.2439 YYYX= -0.0248 YYYZ= 0.0191 ZZZX= 2.6552 ZZZY= 0.0058 XXYY= -111.4786 XXZZ= -73.4558 YYZZ= -68.8240 XXYZ= 0.0089 YYXZ= 4.0263 ZZXY= -0.0082 N-N= 2.317649730276D+02 E-N=-1.001870940167D+03 KE= 2.312269136348D+02 Exact polarizability: 64.162 -0.015 70.935 5.807 0.008 49.761 Approx polarizability: 63.870 -0.011 69.184 7.402 0.011 45.875 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -817.9482 -4.0542 -1.8782 -0.0008 -0.0007 -0.0003 Low frequencies --- 2.7259 209.5418 396.1198 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.0488752 2.5573329 0.4526164 Diagonal vibrational hyperpolarizability: -0.0320660 0.0201323 -0.0139351 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 -- -817.9482 209.5418 396.1198 Red. masses -- 9.8844 2.2189 6.7670 Frc consts -- 3.8963 0.0574 0.6256 IR Inten -- 5.8662 1.5760 0.0000 Raman Activ -- 0.0002 0.0000 16.8904 Depolar (P) -- 0.3410 0.6225 0.3846 Depolar (U) -- 0.5086 0.7674 0.5555 Atom AN X Y Z X Y Z X Y Z 1 6 0.43 -0.07 -0.06 0.04 0.03 0.15 0.33 0.00 -0.04 2 6 0.00 0.13 0.00 0.00 -0.06 0.00 0.20 0.00 -0.01 3 6 -0.43 -0.07 0.06 -0.04 0.03 -0.15 0.33 0.00 -0.04 4 6 -0.43 -0.07 0.06 -0.04 0.03 -0.15 -0.33 0.00 0.04 5 6 0.00 0.13 0.00 0.00 -0.06 0.00 -0.20 0.00 0.01 6 6 0.43 -0.07 -0.06 0.04 0.03 0.15 -0.33 0.00 0.04 7 1 0.00 0.02 0.04 0.02 -0.05 0.33 0.24 0.01 -0.02 8 1 0.00 0.05 0.00 0.00 -0.21 0.00 0.26 0.00 -0.03 9 1 0.00 0.05 0.00 0.00 -0.21 0.00 -0.26 0.00 0.04 10 1 -0.20 -0.05 0.05 0.16 0.20 0.15 -0.15 0.02 0.01 11 1 0.00 0.02 0.04 0.02 -0.05 0.33 -0.25 -0.01 0.02 12 1 -0.20 -0.05 0.05 0.16 0.20 0.15 0.16 -0.02 -0.01 13 1 0.00 0.02 -0.04 -0.02 -0.05 -0.33 0.25 -0.01 -0.02 14 1 0.20 -0.05 -0.05 -0.16 0.20 -0.15 0.16 0.02 -0.01 15 1 0.20 -0.04 -0.05 -0.16 0.20 -0.15 -0.16 -0.02 0.01 16 1 0.00 0.02 -0.04 -0.02 -0.05 -0.33 -0.25 0.01 0.02 4 5 6 A A A Frequencies -- 419.2569 422.0532 497.0874 Red. masses -- 4.3757 1.9982 1.8038 Frc consts -- 0.4532 0.2097 0.2626 IR Inten -- 0.0009 6.3555 0.0000 Raman Activ -- 17.2106 0.0021 3.8814 Depolar (P) -- 0.7500 0.7458 0.5420 Depolar (U) -- 0.8571 0.8544 0.7030 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 0.17 -0.04 0.05 -0.05 -0.06 0.00 0.09 0.06 2 6 0.00 0.12 0.00 -0.09 0.00 0.14 0.00 0.00 -0.11 3 6 -0.20 0.17 0.04 0.04 0.05 -0.06 0.00 -0.09 0.06 4 6 0.19 -0.17 -0.04 0.05 0.05 -0.06 0.00 0.09 -0.06 5 6 0.00 -0.12 0.00 -0.09 0.00 0.14 0.00 0.00 0.11 6 6 -0.20 -0.17 0.04 0.05 -0.05 -0.06 0.00 -0.09 -0.06 7 1 0.16 0.14 0.05 -0.02 0.02 -0.16 0.05 -0.04 0.28 8 1 0.01 0.11 0.00 -0.37 0.00 0.25 0.10 0.00 -0.15 9 1 0.01 -0.11 0.00 -0.37 0.00 0.25 -0.10 0.00 0.15 10 1 -0.26 -0.23 0.05 0.18 -0.24 -0.09 -0.02 -0.36 -0.08 11 1 -0.16 -0.14 -0.05 -0.02 0.02 -0.16 -0.05 0.04 -0.28 12 1 0.25 0.23 -0.04 0.18 -0.24 -0.09 0.02 0.36 0.08 13 1 -0.16 0.14 -0.05 -0.02 -0.02 -0.16 0.05 0.04 0.28 14 1 -0.26 0.22 0.05 0.18 0.24 -0.09 0.03 -0.36 0.08 15 1 0.25 -0.23 -0.04 0.18 0.24 -0.09 -0.02 0.36 -0.08 16 1 0.16 -0.14 0.05 -0.02 -0.02 -0.16 -0.05 -0.04 -0.28 7 8 9 A A A Frequencies -- 528.1443 574.8697 876.2480 Red. masses -- 1.5774 2.6375 1.6012 Frc consts -- 0.2592 0.5136 0.7244 IR Inten -- 1.2933 0.0000 170.5131 Raman Activ -- 0.0000 36.2294 0.0801 Depolar (P) -- 0.6428 0.7495 0.7236 Depolar (U) -- 0.7825 0.8568 0.8397 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.07 0.00 -0.06 -0.05 0.09 -0.04 -0.02 0.00 2 6 0.10 0.00 0.05 0.22 0.00 0.02 0.14 0.00 -0.01 3 6 -0.05 0.07 0.00 -0.06 0.05 0.09 -0.04 0.02 -0.01 4 6 -0.05 0.07 0.00 0.06 -0.05 -0.09 -0.04 0.03 -0.01 5 6 0.10 0.00 0.05 -0.22 0.00 -0.02 0.16 0.00 -0.02 6 6 -0.05 -0.07 0.00 0.06 0.05 -0.09 -0.04 -0.03 -0.01 7 1 0.00 0.03 -0.24 -0.06 0.01 -0.02 -0.33 0.03 0.10 8 1 0.36 0.00 -0.06 0.58 0.00 -0.13 -0.29 0.00 0.16 9 1 0.36 0.00 -0.06 -0.58 0.00 0.13 -0.37 0.00 0.19 10 1 -0.19 -0.27 0.01 0.11 0.11 -0.09 0.15 0.04 -0.04 11 1 0.00 0.03 -0.24 0.06 -0.01 0.02 -0.39 0.03 0.13 12 1 -0.19 -0.27 0.01 -0.11 -0.11 0.09 0.13 0.03 -0.03 13 1 0.00 -0.03 -0.24 -0.06 -0.01 -0.02 -0.33 -0.03 0.10 14 1 -0.19 0.27 0.01 -0.11 0.11 0.09 0.13 -0.03 -0.03 15 1 -0.19 0.27 0.01 0.11 -0.11 -0.09 0.15 -0.04 -0.03 16 1 0.00 -0.03 -0.24 0.06 0.01 0.02 -0.39 -0.03 0.13 10 11 12 A A A Frequencies -- 876.6852 905.3430 909.7052 Red. masses -- 1.3928 1.1816 1.1448 Frc consts -- 0.6307 0.5706 0.5582 IR Inten -- 1.4136 30.2009 0.0015 Raman Activ -- 9.6697 0.0001 0.7400 Depolar (P) -- 0.7222 0.6801 0.7500 Depolar (U) -- 0.8387 0.8096 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 -0.02 0.02 0.04 -0.01 -0.02 -0.03 -0.04 2 6 0.12 0.00 -0.05 0.00 -0.06 0.00 0.00 -0.02 0.00 3 6 -0.01 0.04 -0.02 -0.02 0.04 0.01 0.02 -0.03 0.04 4 6 0.00 -0.03 0.02 -0.02 0.04 0.01 -0.02 0.03 -0.04 5 6 -0.10 0.00 0.05 0.00 -0.06 0.00 0.00 0.02 0.00 6 6 0.00 0.03 0.02 0.02 0.04 -0.01 0.02 0.03 0.04 7 1 -0.34 -0.02 0.17 0.42 -0.02 -0.17 -0.21 -0.11 0.26 8 1 -0.44 0.00 0.17 0.00 -0.11 0.00 0.00 0.06 0.00 9 1 0.39 0.00 -0.15 0.00 -0.11 0.00 0.00 -0.06 0.00 10 1 -0.12 -0.05 0.03 0.18 -0.03 -0.05 -0.29 -0.20 0.07 11 1 0.27 0.02 -0.15 0.42 -0.02 -0.17 0.20 0.11 -0.25 12 1 0.15 0.06 -0.04 0.18 -0.03 -0.05 0.29 0.20 -0.07 13 1 -0.34 0.02 0.17 -0.42 -0.02 0.17 0.21 -0.11 -0.26 14 1 0.15 -0.06 -0.04 -0.18 -0.03 0.05 -0.29 0.20 0.07 15 1 -0.12 0.05 0.03 -0.18 -0.03 0.05 0.29 -0.19 -0.07 16 1 0.28 -0.02 -0.15 -0.42 -0.02 0.17 -0.20 0.11 0.25 13 14 15 A A A Frequencies -- 1019.2019 1087.1626 1097.1243 Red. masses -- 1.2973 1.9469 1.2731 Frc consts -- 0.7940 1.3558 0.9029 IR Inten -- 3.4763 0.0000 38.3537 Raman Activ -- 0.0000 36.4561 0.0000 Depolar (P) -- 0.3353 0.1283 0.0515 Depolar (U) -- 0.5022 0.2274 0.0979 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.08 -0.03 0.12 0.02 0.01 0.06 0.02 2 6 0.00 0.02 0.00 0.10 0.00 0.00 0.04 0.00 -0.03 3 6 0.00 0.01 -0.08 -0.03 -0.12 0.02 0.01 -0.06 0.02 4 6 0.00 0.01 -0.08 0.03 0.12 -0.02 0.01 -0.06 0.02 5 6 0.00 0.02 0.00 -0.10 0.00 0.00 0.04 0.00 -0.03 6 6 0.00 0.01 0.08 0.03 -0.12 -0.02 0.01 0.06 0.02 7 1 0.01 0.15 -0.23 0.14 0.22 -0.28 0.11 0.14 -0.20 8 1 0.00 -0.20 0.00 -0.33 0.00 0.18 -0.42 0.00 0.16 9 1 0.00 -0.20 0.00 0.33 0.00 -0.19 -0.42 0.00 0.16 10 1 -0.24 -0.29 0.10 -0.03 0.09 0.01 -0.24 -0.08 0.05 11 1 0.01 0.15 -0.23 -0.14 -0.22 0.28 0.11 0.14 -0.20 12 1 -0.23 -0.29 0.10 0.03 -0.09 -0.01 -0.24 -0.08 0.05 13 1 -0.01 0.15 0.23 0.14 -0.22 -0.28 0.12 -0.14 -0.20 14 1 0.24 -0.29 -0.10 0.02 0.09 -0.01 -0.25 0.08 0.05 15 1 0.24 -0.29 -0.10 -0.02 -0.09 0.01 -0.25 0.08 0.05 16 1 -0.02 0.15 0.23 -0.14 0.22 0.28 0.12 -0.14 -0.20 16 17 18 A A A Frequencies -- 1107.4745 1135.3352 1137.4014 Red. masses -- 1.0524 1.7031 1.0262 Frc consts -- 0.7605 1.2934 0.7822 IR Inten -- 0.0000 4.2850 2.7789 Raman Activ -- 3.5624 0.0000 0.0000 Depolar (P) -- 0.7500 0.3317 0.3280 Depolar (U) -- 0.8571 0.4981 0.4940 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.03 -0.02 -0.11 0.02 0.01 0.01 -0.01 2 6 0.00 0.00 0.00 0.02 0.00 -0.07 0.00 0.00 0.00 3 6 -0.01 0.01 -0.03 -0.02 0.11 0.02 -0.01 0.01 0.01 4 6 0.01 -0.01 0.03 -0.02 0.11 0.02 -0.01 0.01 0.01 5 6 0.00 0.00 0.00 0.02 0.00 -0.07 0.00 0.00 0.00 6 6 -0.01 -0.01 -0.03 -0.02 -0.11 0.02 0.01 0.01 -0.01 7 1 -0.26 0.16 -0.10 0.32 -0.27 0.10 -0.24 0.12 -0.05 8 1 0.00 -0.26 0.00 -0.32 0.00 0.06 0.00 -0.16 0.00 9 1 0.00 0.26 0.00 -0.32 0.00 0.06 0.00 -0.16 0.00 10 1 -0.23 0.25 0.02 -0.04 0.02 0.04 0.35 -0.18 -0.08 11 1 0.26 -0.16 0.10 0.31 -0.27 0.10 -0.24 0.12 -0.05 12 1 0.23 -0.25 -0.02 -0.04 0.02 0.04 0.35 -0.18 -0.08 13 1 0.26 0.16 0.10 0.31 0.26 0.09 0.24 0.12 0.06 14 1 -0.23 -0.25 0.02 -0.04 -0.02 0.04 -0.35 -0.18 0.08 15 1 0.23 0.25 -0.02 -0.04 -0.02 0.04 -0.35 -0.18 0.08 16 1 -0.25 -0.16 -0.10 0.31 0.27 0.09 0.24 0.12 0.06 19 20 21 A A A Frequencies -- 1164.9671 1222.0227 1247.4447 Red. masses -- 1.2573 1.1710 1.2330 Frc consts -- 1.0053 1.0303 1.1305 IR Inten -- 0.0000 0.0000 0.0001 Raman Activ -- 20.9887 12.6479 7.7075 Depolar (P) -- 0.6649 0.0866 0.7500 Depolar (U) -- 0.7987 0.1593 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.06 -0.02 0.03 -0.03 0.04 0.07 -0.01 -0.02 2 6 -0.03 0.00 0.04 0.00 0.00 -0.04 0.00 -0.02 0.00 3 6 0.03 -0.06 -0.02 0.03 0.03 0.04 -0.07 -0.01 0.02 4 6 -0.03 0.06 0.02 -0.03 -0.03 -0.04 0.07 0.01 -0.02 5 6 0.03 0.00 -0.04 0.00 0.00 0.04 0.00 0.02 0.00 6 6 -0.03 -0.06 0.02 -0.03 0.03 -0.04 -0.07 0.01 0.02 7 1 -0.40 0.20 0.00 0.04 -0.02 0.01 -0.34 0.06 0.09 8 1 0.20 0.00 -0.04 -0.28 0.00 0.07 0.00 0.01 0.00 9 1 -0.20 0.00 0.04 0.28 0.00 -0.07 0.00 -0.01 0.00 10 1 0.16 -0.01 -0.01 0.43 0.03 -0.12 0.33 -0.05 -0.05 11 1 0.40 -0.20 0.00 -0.04 0.02 -0.01 0.34 -0.06 -0.09 12 1 -0.16 0.01 0.01 -0.43 -0.03 0.12 -0.33 0.05 0.05 13 1 -0.40 -0.20 0.00 0.03 0.02 0.01 0.34 0.07 -0.09 14 1 -0.16 -0.01 0.01 -0.43 0.03 0.12 0.33 0.05 -0.05 15 1 0.16 0.01 -0.01 0.43 -0.03 -0.12 -0.33 -0.05 0.05 16 1 0.40 0.20 0.00 -0.03 -0.02 -0.01 -0.34 -0.07 0.09 22 23 24 A A A Frequencies -- 1267.2427 1367.8141 1391.5479 Red. masses -- 1.3422 1.4594 1.8716 Frc consts -- 1.2699 1.6087 2.1353 IR Inten -- 6.2101 2.9359 0.0000 Raman Activ -- 0.0001 0.0000 23.8921 Depolar (P) -- 0.6904 0.6193 0.2109 Depolar (U) -- 0.8169 0.7649 0.3483 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.04 -0.02 -0.01 -0.05 0.06 0.03 -0.01 0.08 2 6 -0.03 0.00 0.01 0.00 0.10 0.00 -0.07 0.00 -0.14 3 6 0.07 0.04 -0.02 0.01 -0.05 -0.06 0.03 0.01 0.08 4 6 0.07 0.04 -0.02 0.01 -0.05 -0.06 -0.03 -0.01 -0.08 5 6 -0.03 0.00 0.01 0.00 0.10 0.00 0.07 0.00 0.14 6 6 0.07 -0.04 -0.02 -0.01 -0.05 0.06 -0.03 0.01 -0.08 7 1 -0.23 -0.03 0.13 0.14 -0.09 0.02 -0.12 0.10 -0.06 8 1 -0.02 0.00 0.00 0.00 0.52 0.00 -0.02 0.00 -0.17 9 1 -0.02 0.00 0.00 0.00 0.52 0.00 0.02 0.00 0.17 10 1 -0.40 0.08 0.06 0.20 -0.19 0.02 -0.19 0.39 -0.03 11 1 -0.23 -0.03 0.13 0.14 -0.09 0.02 0.12 -0.10 0.06 12 1 -0.40 0.08 0.07 0.20 -0.19 0.02 0.19 -0.39 0.03 13 1 -0.23 0.03 0.13 -0.14 -0.09 -0.02 -0.12 -0.10 -0.06 14 1 -0.40 -0.08 0.06 -0.19 -0.19 -0.02 0.19 0.39 0.03 15 1 -0.40 -0.08 0.07 -0.19 -0.19 -0.02 -0.19 -0.39 -0.03 16 1 -0.23 0.03 0.13 -0.14 -0.09 -0.02 0.12 0.10 0.06 25 26 27 A A A Frequencies -- 1411.8437 1414.4242 1575.2089 Red. masses -- 1.3655 1.9618 1.4007 Frc consts -- 1.6037 2.3124 2.0478 IR Inten -- 0.0000 1.1716 4.9063 Raman Activ -- 26.1032 0.0001 0.0000 Depolar (P) -- 0.7500 0.2200 0.3690 Depolar (U) -- 0.8571 0.3606 0.5391 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.05 -0.05 -0.04 0.03 -0.08 -0.02 -0.01 -0.02 2 6 0.00 -0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 3 6 0.03 0.05 0.05 -0.04 -0.03 -0.08 0.02 -0.01 0.02 4 6 -0.03 -0.05 -0.05 -0.04 -0.03 -0.08 0.02 -0.01 0.02 5 6 0.00 0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 6 6 0.03 -0.05 0.05 -0.04 0.03 -0.08 -0.02 -0.01 -0.02 7 1 0.04 0.03 -0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 8 1 0.00 -0.62 0.00 0.03 0.00 0.17 0.00 -0.50 0.00 9 1 0.00 0.62 0.00 0.03 0.00 0.17 0.00 -0.50 0.00 10 1 0.07 -0.20 0.04 -0.12 0.38 -0.05 0.00 -0.14 -0.03 11 1 -0.04 -0.03 0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 12 1 -0.07 0.20 -0.04 -0.12 0.38 -0.05 0.00 -0.14 -0.03 13 1 -0.04 0.03 0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 14 1 0.07 0.20 0.04 -0.12 -0.38 -0.05 0.00 -0.14 0.03 15 1 -0.07 -0.20 -0.04 -0.12 -0.38 -0.05 0.00 -0.14 0.03 16 1 0.04 -0.03 -0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 28 29 30 A A A Frequencies -- 1605.9508 1677.6939 1679.4413 Red. masses -- 1.2441 1.4321 1.2231 Frc consts -- 1.8905 2.3750 2.0326 IR Inten -- 0.0000 0.1991 11.5285 Raman Activ -- 18.3062 0.0005 0.0018 Depolar (P) -- 0.7500 0.7472 0.7470 Depolar (U) -- 0.8571 0.8553 0.8552 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 0.01 0.07 -0.03 0.01 -0.06 0.03 2 6 0.00 -0.10 0.00 0.00 -0.09 0.00 -0.02 0.00 -0.02 3 6 0.00 0.00 -0.02 -0.01 0.07 0.03 0.01 0.06 0.03 4 6 0.00 0.00 0.02 -0.01 0.07 0.03 0.01 0.06 0.03 5 6 0.00 0.10 0.00 0.00 -0.09 0.00 -0.02 0.00 -0.02 6 6 0.00 0.00 -0.02 0.01 0.07 -0.03 0.01 -0.06 0.03 7 1 -0.07 0.19 -0.29 -0.01 -0.08 0.29 -0.07 0.15 -0.32 8 1 0.00 0.30 0.00 0.00 0.21 0.00 -0.01 0.00 -0.03 9 1 0.00 -0.30 0.00 0.00 0.21 0.00 -0.01 0.00 -0.03 10 1 -0.08 -0.26 -0.02 -0.11 -0.34 -0.03 0.07 0.33 0.05 11 1 0.07 -0.19 0.29 -0.01 -0.08 0.29 -0.07 0.15 -0.32 12 1 0.08 0.26 0.02 -0.11 -0.34 -0.03 0.07 0.32 0.04 13 1 0.07 0.19 0.29 0.01 -0.08 -0.29 -0.07 -0.15 -0.32 14 1 -0.08 0.26 -0.02 0.11 -0.34 0.03 0.07 -0.32 0.05 15 1 0.08 -0.26 0.02 0.11 -0.34 0.03 0.08 -0.33 0.05 16 1 -0.07 -0.19 -0.29 0.01 -0.08 -0.29 -0.07 -0.15 -0.32 31 32 33 A A A Frequencies -- 1680.6885 1731.9559 3299.1841 Red. masses -- 1.2185 2.5164 1.0604 Frc consts -- 2.0280 4.4474 6.8006 IR Inten -- 0.0010 0.0000 19.0124 Raman Activ -- 18.7569 3.3185 0.0142 Depolar (P) -- 0.7470 0.7500 0.6469 Depolar (U) -- 0.8552 0.8571 0.7856 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 0.03 -0.02 0.11 -0.03 0.00 -0.03 0.01 2 6 -0.02 0.00 -0.02 0.00 -0.20 0.00 0.01 0.00 0.02 3 6 0.01 0.06 0.03 0.02 0.12 0.03 0.00 0.03 0.01 4 6 -0.01 -0.05 -0.03 -0.02 -0.11 -0.03 0.00 0.03 0.01 5 6 0.02 0.00 0.02 0.00 0.20 0.00 0.01 0.00 0.02 6 6 -0.01 0.06 -0.03 0.02 -0.11 0.03 0.00 -0.03 0.01 7 1 -0.06 0.15 -0.33 0.03 -0.02 0.22 0.11 0.33 0.17 8 1 -0.02 0.00 -0.03 0.00 0.34 0.00 -0.11 0.00 -0.26 9 1 0.02 0.00 0.03 0.00 -0.34 0.00 -0.10 0.00 -0.26 10 1 -0.07 -0.32 -0.05 0.04 0.32 0.06 -0.04 0.01 -0.25 11 1 0.06 -0.15 0.33 -0.03 0.02 -0.22 0.11 0.31 0.16 12 1 0.07 0.32 0.05 -0.04 -0.32 -0.06 -0.05 0.01 -0.26 13 1 -0.06 -0.15 -0.33 -0.03 -0.02 -0.22 0.11 -0.32 0.16 14 1 0.08 -0.33 0.05 0.04 -0.32 0.06 -0.04 -0.01 -0.25 15 1 -0.07 0.32 -0.05 -0.04 0.32 -0.06 -0.05 -0.01 -0.26 16 1 0.06 0.15 0.32 0.03 0.02 0.22 0.11 -0.33 0.17 34 35 36 A A A Frequencies -- 3299.6699 3303.9864 3306.0370 Red. masses -- 1.0589 1.0634 1.0571 Frc consts -- 6.7925 6.8394 6.8073 IR Inten -- 0.0044 0.0011 42.1612 Raman Activ -- 48.6720 149.0133 0.0026 Depolar (P) -- 0.7499 0.2688 0.5149 Depolar (U) -- 0.8571 0.4238 0.6798 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 -0.01 0.00 -0.03 0.01 0.00 -0.03 0.02 2 6 0.00 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.00 3 6 0.00 0.03 0.01 0.00 0.03 0.01 0.00 -0.03 -0.02 4 6 0.00 -0.03 -0.01 0.00 -0.03 -0.01 0.00 -0.03 -0.02 5 6 0.00 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 0.00 6 6 0.00 -0.03 0.01 0.00 0.03 -0.01 0.00 -0.03 0.02 7 1 -0.11 -0.31 -0.16 0.10 0.30 0.15 0.11 0.31 0.16 8 1 0.00 0.00 -0.01 -0.14 0.00 -0.36 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.14 0.00 0.36 0.00 0.00 0.00 10 1 -0.05 0.01 -0.32 0.04 -0.01 0.23 -0.06 0.02 -0.34 11 1 0.11 0.32 0.17 -0.10 -0.30 -0.15 0.11 0.31 0.16 12 1 0.05 -0.01 0.32 -0.04 0.01 -0.23 -0.06 0.02 -0.33 13 1 0.11 -0.33 0.17 0.10 -0.29 0.15 -0.11 0.31 -0.16 14 1 -0.05 -0.01 -0.33 -0.04 -0.01 -0.22 0.05 0.02 0.33 15 1 0.05 0.01 0.32 0.04 0.01 0.23 0.05 0.02 0.33 16 1 -0.11 0.32 -0.17 -0.10 0.29 -0.15 -0.11 0.31 -0.16 37 38 39 A A A Frequencies -- 3316.8744 3319.4548 3372.4861 Red. masses -- 1.0877 1.0836 1.1146 Frc consts -- 7.0507 7.0349 7.4693 IR Inten -- 26.5532 0.0057 6.2515 Raman Activ -- 0.0732 320.0172 0.0040 Depolar (P) -- 0.1276 0.1414 0.7283 Depolar (U) -- 0.2264 0.2478 0.8428 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.02 0.00 0.01 -0.02 -0.01 -0.02 -0.04 2 6 -0.02 0.00 -0.05 0.02 0.00 0.04 0.00 0.00 0.00 3 6 0.00 0.01 0.02 0.00 -0.01 -0.02 0.01 -0.02 0.04 4 6 0.00 0.01 0.02 0.00 0.01 0.02 0.01 -0.02 0.04 5 6 -0.02 0.00 -0.05 -0.02 0.00 -0.05 0.00 0.00 0.00 6 6 0.00 -0.01 0.02 0.00 -0.01 0.02 -0.01 -0.02 -0.04 7 1 0.02 0.08 0.04 -0.04 -0.12 -0.06 0.10 0.29 0.14 8 1 0.23 0.00 0.58 -0.21 0.00 -0.51 0.00 0.00 0.00 9 1 0.23 0.00 0.57 0.21 0.00 0.53 0.00 0.00 0.00 10 1 -0.04 0.01 -0.21 -0.04 0.02 -0.27 0.06 -0.03 0.36 11 1 0.02 0.07 0.04 0.04 0.12 0.06 0.10 0.29 0.14 12 1 -0.04 0.01 -0.22 0.04 -0.01 0.26 0.06 -0.03 0.36 13 1 0.02 -0.08 0.04 -0.04 0.12 -0.06 -0.10 0.29 -0.14 14 1 -0.04 -0.01 -0.22 0.04 0.01 0.26 -0.06 -0.03 -0.36 15 1 -0.04 -0.01 -0.21 -0.04 -0.02 -0.26 -0.06 -0.03 -0.36 16 1 0.02 -0.07 0.04 0.04 -0.12 0.06 -0.10 0.29 -0.14 40 41 42 A A A Frequencies -- 3378.1163 3378.4773 3382.9936 Red. masses -- 1.1146 1.1136 1.1122 Frc consts -- 7.4939 7.4888 7.4995 IR Inten -- 0.0028 0.0003 43.2740 Raman Activ -- 124.8348 93.2201 0.0081 Depolar (P) -- 0.6434 0.7500 0.6499 Depolar (U) -- 0.7830 0.8571 0.7878 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.04 0.01 0.02 0.04 0.01 0.02 0.04 2 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 3 6 -0.01 0.02 -0.04 -0.01 0.02 -0.04 0.01 -0.02 0.04 4 6 0.01 -0.02 0.04 0.01 -0.02 0.04 0.01 -0.02 0.04 5 6 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.01 6 6 0.01 0.02 0.04 -0.01 -0.02 -0.04 0.01 0.02 0.04 7 1 0.10 0.29 0.14 -0.09 -0.27 -0.13 -0.09 -0.27 -0.13 8 1 0.06 0.00 0.16 0.00 0.00 0.00 -0.06 0.00 -0.16 9 1 -0.06 0.00 -0.16 0.00 0.00 0.00 -0.06 0.00 -0.16 10 1 -0.06 0.03 -0.35 0.06 -0.03 0.37 -0.06 0.03 -0.37 11 1 -0.10 -0.29 -0.14 0.09 0.27 0.13 -0.09 -0.27 -0.13 12 1 0.06 -0.03 0.36 -0.05 0.03 -0.36 -0.06 0.03 -0.36 13 1 0.09 -0.28 0.14 0.10 -0.28 0.13 -0.09 0.27 -0.13 14 1 0.06 0.03 0.34 0.06 0.03 0.38 -0.06 -0.03 -0.36 15 1 -0.06 -0.03 -0.34 -0.06 -0.03 -0.38 -0.06 -0.03 -0.37 16 1 -0.09 0.27 -0.13 -0.10 0.29 -0.14 -0.09 0.27 -0.13 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 393.11868 447.36831 730.12055 X 0.99990 -0.00105 0.01383 Y 0.00105 1.00000 0.00002 Z -0.01383 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22032 0.19361 0.11863 Rotational constants (GHZ): 4.59083 4.03413 2.47184 1 imaginary frequencies ignored. Zero-point vibrational energy 400714.8 (Joules/Mol) 95.77313 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.48 569.93 603.22 607.24 715.20 (Kelvin) 759.88 827.11 1260.72 1261.35 1302.59 1308.86 1466.40 1564.18 1578.52 1593.41 1633.49 1636.46 1676.13 1758.22 1794.79 1823.28 1967.98 2002.12 2031.33 2035.04 2266.37 2310.60 2413.82 2416.34 2418.13 2491.90 4746.78 4747.48 4753.69 4756.64 4772.24 4775.95 4852.25 4860.35 4860.87 4867.37 Zero-point correction= 0.152624 (Hartree/Particle) Thermal correction to Energy= 0.157983 Thermal correction to Enthalpy= 0.158927 Thermal correction to Gibbs Free Energy= 0.124119 Sum of electronic and zero-point Energies= -231.466698 Sum of electronic and thermal Energies= -231.461339 Sum of electronic and thermal Enthalpies= -231.460395 Sum of electronic and thermal Free Energies= -231.495204 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.136 20.847 73.261 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.354 Vibrational 97.359 14.886 7.778 Vibration 1 0.642 1.826 2.048 Vibration 2 0.763 1.478 0.977 Vibration 3 0.782 1.428 0.894 Vibration 4 0.784 1.422 0.885 Vibration 5 0.853 1.256 0.665 Vibration 6 0.883 1.188 0.591 Vibration 7 0.931 1.086 0.495 Q Log10(Q) Ln(Q) Total Bot 0.811932D-57 -57.090480 -131.455689 Total V=0 0.129309D+14 13.111629 30.190642 Vib (Bot) 0.216563D-69 -69.664416 -160.408245 Vib (Bot) 1 0.948034D+00 -0.023176 -0.053365 Vib (Bot) 2 0.451230D+00 -0.345602 -0.795778 Vib (Bot) 3 0.419049D+00 -0.377736 -0.869768 Vib (Bot) 4 0.415383D+00 -0.381552 -0.878555 Vib (Bot) 5 0.331486D+00 -0.479535 -1.104170 Vib (Bot) 6 0.303336D+00 -0.518076 -1.192914 Vib (Bot) 7 0.266433D+00 -0.574412 -1.322632 Vib (V=0) 0.344900D+01 0.537694 1.238086 Vib (V=0) 1 0.157181D+01 0.196399 0.452225 Vib (V=0) 2 0.117350D+01 0.069485 0.159995 Vib (V=0) 3 0.115238D+01 0.061596 0.141831 Vib (V=0) 4 0.115003D+01 0.060710 0.139790 Vib (V=0) 5 0.109990D+01 0.041354 0.095222 Vib (V=0) 6 0.108482D+01 0.035357 0.081413 Vib (V=0) 7 0.106656D+01 0.027984 0.064436 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128274D+06 5.108138 11.761923 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000033953 -0.000017970 0.000049352 2 6 0.000015314 -0.000014212 -0.000025138 3 6 -0.000048799 0.000027941 -0.000035182 4 6 0.000004814 -0.000008633 0.000025603 5 6 0.000076483 0.000010430 -0.000062484 6 6 -0.000007528 -0.000003854 0.000046221 7 1 -0.000021008 0.000002872 -0.000015789 8 1 -0.000004917 -0.000004007 0.000017451 9 1 -0.000015275 -0.000003565 -0.000019156 10 1 0.000013293 -0.000007348 -0.000002783 11 1 0.000010909 -0.000006323 0.000006833 12 1 -0.000027128 0.000013624 -0.000019385 13 1 -0.000011072 -0.000009887 -0.000002362 14 1 0.000021640 -0.000004528 0.000029825 15 1 -0.000012909 0.000008846 0.000007188 16 1 -0.000027769 0.000016614 -0.000000195 ------------------------------------------------------------------- Cartesian Forces: Max 0.000076483 RMS 0.000024388 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000066262 RMS 0.000014035 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 --- -0.27701 0.00750 0.00888 0.01579 0.01603 Eigenvalues --- 0.01703 0.02539 0.02691 0.02835 0.02950 Eigenvalues --- 0.03104 0.03643 0.03929 0.04885 0.05162 Eigenvalues --- 0.05729 0.07222 0.07926 0.08185 0.08290 Eigenvalues --- 0.08514 0.08844 0.09576 0.14240 0.14940 Eigenvalues --- 0.15549 0.16618 0.29221 0.38965 0.39052 Eigenvalues --- 0.39058 0.39122 0.39257 0.39440 0.39646 Eigenvalues --- 0.39759 0.39762 0.39919 0.46503 0.47692 Eigenvalues --- 0.53292 0.59832 Eigenvectors required to have negative eigenvalues: A10 A16 A25 A1 R1 1 -0.25436 0.25435 -0.25432 0.25427 0.24276 R10 R13 R5 A20 A29 1 0.24271 -0.24271 -0.24268 -0.15546 0.15536 Angle between quadratic step and forces= 62.70 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00028402 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62540 0.00000 0.00000 -0.00006 -0.00006 2.62534 R2 5.94594 0.00003 0.00000 0.00040 0.00040 5.94634 R3 2.03331 0.00001 0.00000 0.00002 0.00002 2.03333 R4 2.03006 -0.00001 0.00000 -0.00004 -0.00004 2.03002 R5 2.62533 -0.00003 0.00000 0.00001 0.00001 2.62534 R6 2.03307 -0.00001 0.00000 -0.00001 -0.00001 2.03306 R7 5.94620 0.00001 0.00000 0.00013 0.00013 5.94634 R8 2.03336 -0.00001 0.00000 -0.00002 -0.00002 2.03333 R9 2.03001 0.00000 0.00000 0.00001 0.00001 2.03002 R10 2.62534 0.00005 0.00000 -0.00001 -0.00001 2.62534 R11 2.03000 0.00001 0.00000 0.00002 0.00002 2.03002 R12 2.03335 0.00000 0.00000 -0.00002 -0.00002 2.03333 R13 2.62535 -0.00007 0.00000 -0.00001 -0.00001 2.62534 R14 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R15 2.03003 -0.00001 0.00000 -0.00001 -0.00001 2.03002 R16 2.03331 0.00001 0.00000 0.00002 0.00002 2.03333 A1 1.00790 0.00003 0.00000 -0.00011 -0.00011 1.00778 A2 2.07720 -0.00002 0.00000 -0.00013 -0.00013 2.07707 A3 2.07475 0.00000 0.00000 -0.00001 -0.00001 2.07474 A4 2.45440 0.00000 0.00000 -0.00007 -0.00007 2.45433 A5 1.69409 0.00000 0.00000 0.00028 0.00028 1.69437 A6 1.98652 0.00000 0.00000 0.00000 0.00000 1.98651 A7 2.10309 0.00000 0.00000 0.00005 0.00005 2.10314 A8 2.06293 -0.00002 0.00000 -0.00010 -0.00010 2.06283 A9 2.06273 0.00001 0.00000 0.00009 0.00009 2.06283 A10 1.00766 -0.00001 0.00000 0.00012 0.00012 1.00778 A11 2.07697 0.00001 0.00000 0.00011 0.00011 2.07707 A12 2.07487 -0.00001 0.00000 -0.00012 -0.00012 2.07474 A13 2.45388 0.00001 0.00000 0.00045 0.00045 2.45433 A14 1.69495 -0.00002 0.00000 -0.00058 -0.00058 1.69437 A15 1.98645 0.00000 0.00000 0.00006 0.00006 1.98651 A16 1.00791 0.00002 0.00000 -0.00013 -0.00013 1.00778 A17 1.69429 0.00001 0.00000 0.00008 0.00008 1.69437 A18 2.45468 -0.00002 0.00000 -0.00035 -0.00035 2.45433 A19 2.07464 0.00001 0.00000 0.00010 0.00010 2.07474 A20 2.07678 -0.00001 0.00000 0.00030 0.00030 2.07708 A21 1.98658 0.00000 0.00000 -0.00007 -0.00007 1.98651 A22 2.10307 0.00001 0.00000 0.00008 0.00008 2.10314 A23 2.06288 0.00000 0.00000 -0.00005 -0.00005 2.06283 A24 2.06298 -0.00001 0.00000 -0.00015 -0.00015 2.06283 A25 1.00773 -0.00001 0.00000 0.00005 0.00005 1.00778 A26 1.69419 0.00001 0.00000 0.00018 0.00018 1.69437 A27 2.45436 0.00000 0.00000 -0.00003 -0.00003 2.45433 A28 2.07465 0.00001 0.00000 0.00009 0.00009 2.07474 A29 2.07724 0.00000 0.00000 -0.00016 -0.00016 2.07707 A30 1.98657 -0.00001 0.00000 -0.00005 -0.00005 1.98651 D1 0.76308 0.00000 0.00000 0.00008 0.00008 0.76316 D2 -2.02389 0.00000 0.00000 -0.00007 -0.00007 -2.02396 D3 3.10266 0.00002 0.00000 0.00002 0.00002 3.10268 D4 0.31569 0.00001 0.00000 -0.00013 -0.00013 0.31556 D5 -0.62480 -0.00002 0.00000 -0.00023 -0.00023 -0.62503 D6 2.87142 -0.00002 0.00000 -0.00038 -0.00038 2.87103 D7 3.14140 0.00001 0.00000 0.00019 0.00019 -3.14159 D8 1.05043 0.00000 0.00000 0.00021 0.00021 1.05064 D9 -1.43552 0.00000 0.00000 0.00000 0.00000 -1.43552 D10 1.43503 0.00001 0.00000 0.00049 0.00049 1.43552 D11 -0.65594 0.00000 0.00000 0.00051 0.00051 -0.65543 D12 3.14129 0.00000 0.00000 0.00030 0.00030 3.14159 D13 -1.05066 0.00000 0.00000 0.00002 0.00002 -1.05064 D14 3.14156 -0.00001 0.00000 0.00004 0.00004 -3.14159 D15 0.65561 -0.00001 0.00000 -0.00017 -0.00017 0.65543 D16 -0.76312 0.00000 0.00000 -0.00004 -0.00004 -0.76316 D17 -3.10212 -0.00001 0.00000 -0.00056 -0.00056 -3.10268 D18 0.62569 -0.00002 0.00000 -0.00066 -0.00066 0.62503 D19 2.02389 0.00000 0.00000 0.00007 0.00007 2.02396 D20 -0.31511 -0.00001 0.00000 -0.00045 -0.00045 -0.31556 D21 -2.87049 -0.00002 0.00000 -0.00055 -0.00055 -2.87103 D22 3.14145 0.00000 0.00000 0.00014 0.00014 3.14159 D23 -1.05087 0.00000 0.00000 0.00023 0.00023 -1.05064 D24 1.43589 -0.00001 0.00000 -0.00037 -0.00037 1.43552 D25 -1.43576 0.00000 0.00000 0.00024 0.00024 -1.43552 D26 0.65510 0.00001 0.00000 0.00034 0.00034 0.65543 D27 -3.14133 -0.00001 0.00000 -0.00027 -0.00027 3.14159 D28 1.05070 0.00000 0.00000 -0.00007 -0.00007 1.05064 D29 3.14156 0.00000 0.00000 0.00003 0.00003 3.14159 D30 -0.65486 -0.00002 0.00000 -0.00057 -0.00057 -0.65543 D31 0.76299 0.00002 0.00000 0.00017 0.00017 0.76316 D32 -2.02457 0.00002 0.00000 0.00061 0.00061 -2.02396 D33 -0.62524 0.00000 0.00000 0.00021 0.00021 -0.62503 D34 2.87038 0.00001 0.00000 0.00066 0.00066 2.87103 D35 3.10305 0.00000 0.00000 -0.00037 -0.00037 3.10268 D36 0.31549 0.00001 0.00000 0.00008 0.00008 0.31556 D37 -0.76308 0.00000 0.00000 -0.00007 -0.00007 -0.76316 D38 0.62489 0.00001 0.00000 0.00014 0.00014 0.62503 D39 -3.10258 0.00000 0.00000 -0.00011 -0.00011 -3.10268 D40 2.02446 0.00000 0.00000 -0.00050 -0.00050 2.02396 D41 -2.87075 0.00000 0.00000 -0.00029 -0.00029 -2.87103 D42 -0.31504 0.00000 0.00000 -0.00053 -0.00053 -0.31556 Item Value Threshold Converged? Maximum Force 0.000066 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.001246 0.001800 YES RMS Displacement 0.000284 0.001200 YES Predicted change in Energy=-7.343551D-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) 3.1465 -DE/DX = 0.0 ! ! R3 R(1,7) 1.076 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0743 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3893 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0759 -DE/DX = 0.0 ! ! R7 R(3,4) 3.1466 -DE/DX = 0.0 ! ! R8 R(3,13) 1.076 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0742 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3893 -DE/DX = 0.0001 ! ! 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 = -0.0001 ! ! 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) 57.7481 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.0148 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.8747 -DE/DX = 0.0 ! ! A4 A(6,1,7) 140.6268 -DE/DX = 0.0 ! ! A5 A(6,1,12) 97.0643 -DE/DX = 0.0 ! ! A6 A(7,1,12) 113.819 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.4983 -DE/DX = 0.0 ! ! A8 A(1,2,8) 118.1972 -DE/DX = 0.0 ! ! A9 A(3,2,8) 118.186 -DE/DX = 0.0 ! ! A10 A(2,3,4) 57.7349 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.0014 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.8812 -DE/DX = 0.0 ! ! A13 A(4,3,13) 140.5971 -DE/DX = 0.0 ! ! A14 A(4,3,14) 97.1137 -DE/DX = 0.0 ! ! A15 A(13,3,14) 113.8154 -DE/DX = 0.0 ! ! A16 A(3,4,5) 57.7489 -DE/DX = 0.0 ! ! A17 A(3,4,15) 97.0755 -DE/DX = 0.0 ! ! A18 A(3,4,16) 140.6427 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.8683 -DE/DX = 0.0 ! ! A20 A(5,4,16) 118.9906 -DE/DX = 0.0 ! ! A21 A(15,4,16) 113.8227 -DE/DX = 0.0 ! ! A22 A(4,5,6) 120.4969 -DE/DX = 0.0 ! ! A23 A(4,5,9) 118.1943 -DE/DX = 0.0 ! ! A24 A(6,5,9) 118.2002 -DE/DX = 0.0 ! ! A25 A(1,6,5) 57.7385 -DE/DX = 0.0 ! ! A26 A(1,6,10) 97.07 -DE/DX = 0.0 ! ! A27 A(1,6,11) 140.6245 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.8687 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.017 -DE/DX = 0.0 ! ! A30 A(10,6,11) 113.8219 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 43.7212 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -115.9603 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 177.7694 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 18.0878 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -35.7983 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 164.5202 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -180.011 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) 60.1852 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) -82.2492 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) 82.2209 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) -37.5828 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) 179.9827 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) -60.1983 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) -180.0021 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) 37.5634 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -43.7234 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) -177.7385 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) 35.8495 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) 115.9604 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) -18.0547 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) -164.4667 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) 179.992 -DE/DX = 0.0 ! ! D23 D(2,3,4,15) -60.2106 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) 82.2704 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) -82.2632 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) 37.5343 -DE/DX = 0.0 ! ! D27 D(13,3,4,16) 180.0152 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) 60.2009 -DE/DX = 0.0 ! ! D29 D(14,3,4,15) 179.9984 -DE/DX = 0.0 ! ! D30 D(14,3,4,16) -37.5207 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 43.7162 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) -115.9994 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) -35.8239 -DE/DX = 0.0 ! ! D34 D(15,4,5,9) 164.4605 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) 177.7918 -DE/DX = 0.0 ! ! D36 D(16,4,5,9) 18.0762 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -43.7215 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) 35.8038 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) -177.7647 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) 115.9929 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) -164.4818 -DE/DX = 0.0 ! ! D42 D(9,5,6,11) -18.0502 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-262|Freq|RHF|3-21G|C6H10|JOH13|07-Dec-2015| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Tit le Card Required||0,1|C,-4.9791689048,1.747352698,0.9763630703|C,-4.60 6027065,2.3290975258,-0.2288335717|C,-3.6428555913,1.7313060345,-1.031 9525272|C,-3.308268681,1.9845590555,2.0865377165|C,-2.3449748099,1.386 5592431,1.2837078664|C,-1.9716325637,1.9680493807,0.0784827474|H,-5.70 09705235,2.2492141023,1.5967457567|H,-4.8091544813,3.3757906548,-0.372 494165|H,-2.1414345499,0.3400227845,1.4278640768|H,-1.9324698945,3.039 3728109,0.0096473052|H,-1.2498059163,1.4660434676,-0.5417491527|H,-5.0 182401585,0.6760090924,1.0451315627|H,-3.345537684,2.2213655989,-1.942 5738354|H,-3.6028629955,0.6590499765,-1.0833951826|H,-3.3483107491,3.0 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EINSTEIN Job cpu time: 0 days 0 hours 0 minutes 10.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 07 15:14:38 2015.