Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 63372. 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=\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Chair+Bo at Transition Structures\Exercise (e)\QST2_Trial2.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 -0.49924 0.95597 -2.82663 C -0.3339 1.23054 -1.52733 C 0.46055 0.39464 -0.55663 C -0.66169 0.00834 0.44859 C -1.83387 0.71422 -0.18377 C -2.94044 0.11565 -0.63999 H -1.08925 1.59297 -3.47887 H -0.80884 2.11832 -1.10548 H -1.73904 1.79812 -0.27227 H -3.07696 -0.96144 -0.57288 H -3.75274 0.67613 -1.09311 H -0.04499 0.08224 -3.28871 H 1.36678 -0.0887 -0.16236 H 1.10427 -0.49092 -0.64598 H -0.80436 -1.07782 0.529 H -0.43446 0.37394 1.46103 ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.4481 -0.35153 0.56959 C 0.34639 -1.32662 1.40032 C 0.54786 -1.23107 2.71986 C 2.95991 -0.16201 0.60181 C 1.82845 -0.66975 0.0989 C 0.66074 0.13993 -0.4041 H -1.31291 -0.56349 -0.07656 H 0.78892 -2.16077 0.85256 H 1.70803 -1.75341 0.04549 H 0.82922 1.22368 -0.3436 H 0.40155 -0.08261 -1.44986 H -0.8583 0.55173 1.0412 H 1.13594 -1.96216 3.26663 H 0.12654 -0.41665 3.30508 H 3.12232 0.91112 0.67446 H 3.76763 -0.79575 0.95571 Iteration 1 RMS(Cart)= 0.11508535 RMS(Int)= 0.84086520 Iteration 2 RMS(Cart)= 0.05928735 RMS(Int)= 0.83442964 Iteration 3 RMS(Cart)= 0.05204356 RMS(Int)= 0.83283569 Iteration 4 RMS(Cart)= 0.04626721 RMS(Int)= 0.83442396 Iteration 5 RMS(Cart)= 0.04543651 RMS(Int)= 0.83822514 Iteration 6 RMS(Cart)= 0.04028527 RMS(Int)= 0.84325562 Iteration 7 RMS(Cart)= 0.03494168 RMS(Int)= 0.84768215 Iteration 8 RMS(Cart)= 0.03042340 RMS(Int)= 0.85210343 Iteration 9 RMS(Cart)= 0.00685387 RMS(Int)= 0.85490793 Iteration 10 RMS(Cart)= 0.00446204 RMS(Int)= 0.85677714 Iteration 11 RMS(Cart)= 0.00272348 RMS(Int)= 0.85791673 Iteration 12 RMS(Cart)= 0.00117418 RMS(Int)= 0.85840460 Iteration 13 RMS(Cart)= 0.00057015 RMS(Int)= 0.85862490 Iteration 14 RMS(Cart)= 0.00029710 RMS(Int)= 0.85873100 Iteration 15 RMS(Cart)= 0.00016845 RMS(Int)= 0.85878564 Iteration 16 RMS(Cart)= 0.00010218 RMS(Int)= 0.85881563 Iteration 17 RMS(Cart)= 0.00006481 RMS(Int)= 0.85883300 Iteration 18 RMS(Cart)= 0.00004213 RMS(Int)= 0.85884350 Iteration 19 RMS(Cart)= 0.00002773 RMS(Int)= 0.85885004 Iteration 20 RMS(Cart)= 0.00001835 RMS(Int)= 0.85885420 Iteration 21 RMS(Cart)= 0.00001218 RMS(Int)= 0.85885688 Iteration 22 RMS(Cart)= 0.00000809 RMS(Int)= 0.85885863 Iteration 23 RMS(Cart)= 0.00000537 RMS(Int)= 0.85885978 Iteration 24 RMS(Cart)= 0.00000357 RMS(Int)= 0.85886053 Iteration 25 RMS(Cart)= 0.00000237 RMS(Int)= 0.85886103 Iteration 26 RMS(Cart)= 0.00000158 RMS(Int)= 0.85886136 Iteration 27 RMS(Cart)= 0.00000105 RMS(Int)= 0.85886158 Iteration 28 RMS(Cart)= 0.00000070 RMS(Int)= 0.85886172 Iteration 1 RMS(Cart)= 0.00000046 RMS(Int)= 0.85886182 Iteration 1 RMS(Cart)= 0.00000031 RMS(Int)= 0.85886188 Iteration 1 RMS(Cart)= 0.00000020 RMS(Int)= 0.85886193 Iteration 1 RMS(Cart)= 0.00000014 RMS(Int)= 0.85886195 Iteration 1 RMS(Cart)= 0.00000009 RMS(Int)= 0.85886197 Iteration 1 RMS(Cart)= 0.00000006 RMS(Int)= 0.85886198 Iteration 1 RMS(Cart)= 0.00000004 RMS(Int)= 0.85886199 Iteration 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.85886200 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.85886200 Var Old X New X DQ Goal DQ Act. Rel. Err. Overall 1 2.5289 2.6617 0.1598 0.1328 0.8308 2 6.3936 4.7128 -1.7272 -1.6808 0.9731 3 2.0522 2.0656 0.0134 0.0134 1.0000 4 2.0556 2.0657 0.0101 0.0101 1.0000 5 2.8485 2.6764 -0.1598 -0.1721 1.0769 6 2.0629 2.0629 0.0000 0.0000 7 2.9392 4.6197 1.7272 1.6805 0.9730 8 2.0790 2.0656 -0.0134 -0.0134 1.0000 9 2.0757 2.0657 -0.0101 -0.0101 1.0000 10 2.8485 2.7147 -0.1598 -0.1338 0.8372 11 2.0757 2.0657 -0.0101 -0.0101 1.0000 12 2.0790 2.0656 -0.0134 -0.0134 1.0000 13 2.5289 2.7003 0.1598 0.1713 1.0722 14 2.0629 2.0629 0.0000 0.0000 15 2.0556 2.0657 0.0101 0.0101 1.0000 16 2.0522 2.0656 0.0134 0.0134 1.0000 17 1.0617 1.3947 0.3418 0.3329 0.9741 18 2.1293 2.2293 0.0509 0.1000 1.9634 19 2.1243 2.1296 -0.0194 0.0054 -0.2764 20 1.7131 1.7217 0.0570 0.0086 0.1508 21 1.9567 1.8928 -0.0535 -0.0639 1.1933 22 2.0296 1.8868 -0.1708 -0.1429 0.8366 23 2.1853 2.2017 0.0000 0.0163 24 2.0809 2.0383 -0.0320 -0.0426 1.3301 25 2.0169 2.0430 0.0320 0.0262 0.8166 26 1.7453 1.4478 -0.3418 -0.2975 0.8703 27 2.7106 2.4990 -0.2907 -0.2117 0.7282 28 2.3512 2.2203 -0.1135 -0.1309 1.1539 29 1.8272 2.1240 -0.0570 0.2968 -5.2034 30 1.8496 2.0080 0.0535 0.1584 2.9581 31 0.6304 1.2263 0.6996 0.5959 0.8517 32 1.7453 1.3938 -0.3418 -0.3516 1.0286 33 1.9678 2.0451 -0.0056 0.0773 34 1.9425 1.9038 -0.1147 -0.0387 0.3376 35 1.9744 2.0714 0.0749 0.0969 1.2939 36 1.9726 2.1027 0.0784 0.1301 1.6609 37 1.8630 1.8969 0.0833 0.0339 0.4067 38 2.1853 2.1960 0.0000 0.0107 39 2.0169 2.0425 0.0320 0.0257 0.8015 40 2.0809 2.0446 -0.0320 -0.0363 1.1334 41 1.0617 1.4096 0.3418 0.3479 1.0179 42 1.9567 1.8648 0.0056 -0.0918 43 1.7131 1.7256 0.1147 0.0125 0.1089 44 2.1243 2.0912 -0.0749 -0.0330 0.4407 45 2.1293 2.1245 -0.0784 -0.0048 0.0616 46 2.0296 2.0224 -0.0833 -0.0072 0.0863 47 1.7219 1.8785 0.1755 0.1566 0.8922 48 -1.4077 -1.2831 0.1753 0.1246 0.7108 49 3.1348 -2.7785 -2.6464 -5.9133 2.2344 50 0.0052 0.3431 0.4950 0.3379 0.6827 51 -0.0114 0.0366 0.0397 0.0480 1.2102 52 -3.1410 -3.1250 0.0395 0.0160 0.4062 53 0.0000 -0.0061 0.0000 -0.0061 54 -2.0075 -2.0743 -0.0471 -0.0668 1.4172 55 2.1330 2.1043 -0.0222 -0.0287 1.2927 56 -2.1330 -2.2224 -0.0997 -0.0894 0.8963 57 2.1426 1.9926 -0.1468 -0.1500 1.0219 58 0.0000 -0.1120 -0.1220 -0.1120 0.9185 59 2.0075 2.0979 0.0850 0.0904 1.0627 60 0.0000 0.0297 0.0379 0.0297 0.7835 61 -2.1426 -2.0749 0.0628 0.0677 1.0785 62 -2.0729 -1.8971 0.1755 0.1758 1.0014 63 1.0687 2.0138 -2.1017 0.9452 -0.4497 64 0.1017 0.1313 -0.0451 0.0296 -0.6561 65 1.0571 1.2645 0.1753 0.2074 1.1830 66 -2.0845 -1.1077 1.0397 0.9768 0.9395 67 -3.0515 -2.9903 3.0963 0.0612 0.0198 68 0.0000 -0.0089 0.0000 -0.0089 69 2.1018 2.0356 -0.0471 -0.0662 1.4050 70 -2.0886 -2.0841 -0.0222 0.0044 -0.1982 71 3.1416 2.6206 -0.5043 -0.5210 1.0332 72 -1.0398 -1.6181 -0.5514 -0.5783 1.0488 73 1.0530 0.5454 -0.5265 -0.5077 0.9642 74 -2.4874 -2.2419 0.2399 0.2455 1.0232 75 -0.3857 -0.1974 0.1928 0.1882 0.9762 76 1.7072 1.9660 0.2177 0.2588 1.1889 77 2.0729 1.8947 -0.1755 -0.1782 1.0151 78 -1.0571 -1.2400 -0.1753 -0.1830 1.0436 79 -0.0240 -0.1216 0.0063 -0.0976 80 3.1292 3.0268 -3.1351 -0.1024 0.0327 81 -2.1438 -2.5339 2.6393 -0.3901 -0.1478 82 1.0094 0.6145 -0.5021 -0.3949 0.7864 83 -1.7219 -1.8955 -0.1755 -0.1737 0.9895 84 0.0114 -0.0770 0.0063 -0.0884 85 -3.1348 2.7336 2.6393 5.8684 2.2235 86 1.4077 1.2392 -0.1753 -0.1685 0.9610 87 3.1410 3.0578 -3.1351 -0.0832 0.0265 88 -0.0052 -0.4148 -0.5021 -0.4096 0.8158 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4085 1.3382 1.5074 estimate D2E/DX2 ! ! R2 R(1,6) 2.4939 3.3833 1.5554 estimate D2E/DX2 ! ! R3 R(1,7) 1.093 1.086 1.1001 estimate D2E/DX2 ! ! R4 R(1,12) 1.0931 1.0878 1.0984 estimate D2E/DX2 ! ! R5 R(2,3) 1.4163 1.5074 1.3382 estimate D2E/DX2 ! ! R6 R(2,8) 1.0916 1.0916 1.0916 estimate D2E/DX2 ! ! R7 R(3,4) 2.4446 1.5554 3.3833 estimate D2E/DX2 ! ! R8 R(3,13) 1.093 1.1001 1.086 estimate D2E/DX2 ! ! R9 R(3,14) 1.0931 1.0984 1.0878 estimate D2E/DX2 ! ! R10 R(4,5) 1.4366 1.5074 1.3382 estimate D2E/DX2 ! ! R11 R(4,15) 1.0931 1.0984 1.0878 estimate D2E/DX2 ! ! R12 R(4,16) 1.093 1.1001 1.086 estimate D2E/DX2 ! ! R13 R(5,6) 1.4289 1.3382 1.5074 estimate D2E/DX2 ! ! R14 R(5,9) 1.0916 1.0916 1.0916 estimate D2E/DX2 ! ! R15 R(6,10) 1.0931 1.0878 1.0984 estimate D2E/DX2 ! ! R16 R(6,11) 1.093 1.086 1.1001 estimate D2E/DX2 ! ! A1 A(2,1,6) 79.9079 60.8313 100.0 estimate D2E/DX2 ! ! A2 A(2,1,7) 127.7275 121.9992 127.8343 estimate D2E/DX2 ! ! A3 A(2,1,12) 122.0187 121.7107 119.4822 estimate D2E/DX2 ! ! A4 A(6,1,7) 98.6479 98.155 104.6914 estimate D2E/DX2 ! ! A5 A(6,1,12) 108.4473 112.1081 105.9727 estimate D2E/DX2 ! ! A6 A(7,1,12) 108.1045 116.2897 96.7217 estimate D2E/DX2 ! ! A7 A(1,2,3) 126.1459 125.2095 125.2095 estimate D2E/DX2 ! ! A8 A(1,2,8) 116.7879 119.2286 115.5586 estimate D2E/DX2 ! ! A9 A(3,2,8) 117.057 115.5586 119.2286 estimate D2E/DX2 ! ! A10 A(2,3,4) 82.9551 100.0 60.8313 estimate D2E/DX2 ! ! A11 A(2,3,13) 143.1812 155.3086 121.9992 estimate D2E/DX2 ! ! A12 A(2,3,14) 127.2115 134.7128 121.7107 estimate D2E/DX2 ! ! A13 A(4,3,13) 121.6972 104.6914 98.155 estimate D2E/DX2 ! ! A14 A(4,3,14) 115.0474 105.9727 112.1081 estimate D2E/DX2 ! ! A15 A(13,3,14) 70.2613 36.121 116.2897 estimate D2E/DX2 ! ! A16 A(3,4,5) 79.8563 100.0 60.8313 estimate D2E/DX2 ! ! A17 A(3,4,15) 117.1736 112.7441 112.1081 estimate D2E/DX2 ! ! A18 A(3,4,16) 109.0786 111.297 98.155 estimate D2E/DX2 ! ! A19 A(5,4,15) 118.68 113.1268 121.7107 estimate D2E/DX2 ! ! A20 A(5,4,16) 120.4769 113.0203 121.9992 estimate D2E/DX2 ! ! A21 A(15,4,16) 108.6842 106.7425 116.2897 estimate D2E/DX2 ! ! A22 A(4,5,6) 125.8208 125.2095 125.2095 estimate D2E/DX2 ! ! A23 A(4,5,9) 117.0293 115.5586 119.2286 estimate D2E/DX2 ! ! A24 A(6,5,9) 117.1488 119.2286 115.5586 estimate D2E/DX2 ! ! A25 A(1,6,5) 80.7661 60.8313 100.0 estimate D2E/DX2 ! ! A26 A(1,6,10) 106.8468 112.1081 112.7441 estimate D2E/DX2 ! ! A27 A(1,6,11) 98.8703 98.155 111.297 estimate D2E/DX2 ! ! A28 A(5,6,10) 119.8191 121.7107 113.1268 estimate D2E/DX2 ! ! A29 A(5,6,11) 121.7224 121.9992 113.0203 estimate D2E/DX2 ! ! A30 A(10,6,11) 115.8778 116.2897 106.7425 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 107.6283 98.655 118.7697 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -73.5173 -80.6581 -60.5658 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -159.1961 179.61 -123.6487 estimate D2E/DX2 ! ! D4 D(7,1,2,8) 19.6583 0.2969 57.0158 estimate D2E/DX2 ! ! D5 D(12,1,2,3) 2.0965 -0.6549 3.8923 estimate D2E/DX2 ! ! D6 D(12,1,2,8) -179.0491 -179.968 -175.4432 estimate D2E/DX2 ! ! D7 D(2,1,6,5) -0.3497 0.0 0.0 estimate D2E/DX2 ! ! D8 D(2,1,6,10) -118.8494 -115.0241 -120.4225 estimate D2E/DX2 ! ! D9 D(2,1,6,11) 120.5665 122.2137 119.6652 estimate D2E/DX2 ! ! D10 D(7,1,6,5) -127.3344 -122.2137 -133.64 estimate D2E/DX2 ! ! D11 D(7,1,6,10) 114.166 122.7623 105.9375 estimate D2E/DX2 ! ! D12 D(7,1,6,11) -6.4182 0.0 -13.9748 estimate D2E/DX2 ! ! D13 D(12,1,6,5) 120.2028 115.0241 124.77 estimate D2E/DX2 ! ! D14 D(12,1,6,10) 1.7031 0.0 4.3475 estimate D2E/DX2 ! ! D15 D(12,1,6,11) -118.881 -122.7623 -115.5648 estimate D2E/DX2 ! ! D16 D(1,2,3,4) -108.6978 -118.7697 -98.655 estimate D2E/DX2 ! ! D17 D(1,2,3,13) 115.3838 61.2303 -179.61 estimate D2E/DX2 ! ! D18 D(1,2,3,14) 7.521 5.825 0.6549 estimate D2E/DX2 ! ! D19 D(8,2,3,4) 72.4506 60.5658 80.6581 estimate D2E/DX2 ! ! D20 D(8,2,3,13) -63.4679 -119.4342 -0.2969 estimate D2E/DX2 ! ! D21 D(8,2,3,14) -171.3307 -174.8395 179.968 estimate D2E/DX2 ! ! D22 D(2,3,4,5) -0.5109 0.0 0.0 estimate D2E/DX2 ! ! D23 D(2,3,4,15) 116.6301 120.4225 115.0241 estimate D2E/DX2 ! ! D24 D(2,3,4,16) -119.4127 -119.6652 -122.2137 estimate D2E/DX2 ! ! D25 D(13,3,4,5) 150.1484 180.0 122.2137 estimate D2E/DX2 ! ! D26 D(13,3,4,15) -92.7107 -59.5775 -122.7623 estimate D2E/DX2 ! ! D27 D(13,3,4,16) 31.2465 60.3348 0.0 estimate D2E/DX2 ! ! D28 D(14,3,4,5) -128.4528 -142.52 -115.0241 estimate D2E/DX2 ! ! D29 D(14,3,4,15) -11.3119 -22.0975 0.0 estimate D2E/DX2 ! ! D30 D(14,3,4,16) 112.6453 97.8148 122.7623 estimate D2E/DX2 ! ! D31 D(3,4,5,6) 108.5606 118.7697 98.655 estimate D2E/DX2 ! ! D32 D(3,4,5,9) -71.0496 -60.5658 -80.6581 estimate D2E/DX2 ! ! D33 D(15,4,5,6) -6.9671 -1.3755 -0.6549 estimate D2E/DX2 ! ! D34 D(15,4,5,9) 173.4228 179.289 -179.968 estimate D2E/DX2 ! ! D35 D(16,4,5,6) -145.1793 -122.8296 179.61 estimate D2E/DX2 ! ! D36 D(16,4,5,9) 35.2105 57.8349 0.2969 estimate D2E/DX2 ! ! D37 D(4,5,6,1) -108.6062 -98.655 -118.7697 estimate D2E/DX2 ! ! D38 D(4,5,6,10) -4.4097 0.6549 1.3755 estimate D2E/DX2 ! ! D39 D(4,5,6,11) 156.6231 -179.61 122.8296 estimate D2E/DX2 ! ! D40 D(9,5,6,1) 71.0035 80.6581 60.5658 estimate D2E/DX2 ! ! D41 D(9,5,6,10) 175.2 179.968 -179.289 estimate D2E/DX2 ! ! D42 D(9,5,6,11) -23.7671 -0.2969 -57.8349 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 -0.857587 0.769838 -2.620092 2 6 0 -0.259335 1.142482 -1.400620 3 6 0 0.784533 0.452626 -0.737026 4 6 0 -0.999009 -0.119469 0.833925 5 6 0 -1.734489 0.684998 -0.101834 6 6 0 -2.701203 0.205202 -1.038350 7 1 0 -1.421076 1.403500 -3.309808 8 1 0 -0.624181 2.059199 -0.933508 9 1 0 -1.531703 1.757637 -0.100675 10 1 0 -2.880966 -0.868962 -1.131828 11 1 0 -3.478633 0.856288 -1.446327 12 1 0 -0.568657 -0.139587 -3.153334 13 1 0 1.825890 0.540138 -0.416603 14 1 0 1.359441 -0.397239 -1.113977 15 1 0 -1.256936 -1.177101 0.932775 16 1 0 -0.744277 0.272653 1.821906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408503 0.000000 3 C 2.518555 1.416304 0.000000 4 C 3.569468 2.670736 2.444627 0.000000 5 C 2.667916 2.017973 2.608244 1.436574 0.000000 6 C 2.493921 2.640540 3.507473 2.551135 1.428916 7 H 1.093049 2.250060 3.519670 4.434873 3.302358 8 H 2.135765 1.091639 2.145730 2.830355 1.952663 9 H 2.788842 1.920207 2.733669 2.163508 1.091639 10 H 2.999110 3.315284 3.916420 2.822710 2.188628 11 H 2.873165 3.232317 4.340580 3.507162 2.208854 12 H 1.093107 2.193487 2.832028 4.010467 3.369088 13 H 3.479824 2.383122 1.093049 3.158949 3.577201 14 H 2.923297 2.252408 1.093107 3.071443 3.430463 15 H 4.070984 3.438081 3.100297 1.093107 2.183091 16 H 4.471172 3.372899 2.986266 1.093049 2.202573 6 7 8 9 10 6 C 0.000000 7 H 2.869523 0.000000 8 H 2.786093 2.590711 0.000000 9 H 2.158012 3.230509 1.268128 0.000000 10 H 1.093107 3.469721 3.702234 3.127748 0.000000 11 H 1.093049 2.829407 3.139725 2.532537 1.852728 12 H 3.023208 1.769807 3.124959 3.720973 3.156778 13 H 4.581847 4.433827 2.928752 3.585463 4.965039 14 H 4.105787 3.974369 3.162501 3.745529 4.266602 15 H 2.807490 4.968496 3.789067 3.123491 2.644808 16 H 3.466291 5.298242 3.286104 2.553730 3.820115 11 12 13 14 15 11 H 0.000000 12 H 3.517613 0.000000 13 H 5.412786 3.699403 0.000000 14 H 5.008867 2.818320 1.258007 0.000000 15 H 3.838063 4.271587 3.778035 3.412156 0.000000 16 H 4.301009 4.995378 3.418806 3.673390 1.776277 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 -1.344672 -1.166445 -0.186942 2 6 0 -0.999973 0.048442 0.436847 3 6 0 -1.107716 1.340368 -0.133450 4 6 0 1.332142 1.194849 -0.179445 5 6 0 1.014134 -0.074258 0.413837 6 6 0 1.142357 -1.348907 -0.219115 7 1 0 -1.573433 -2.122427 0.291098 8 1 0 -0.631749 -0.012369 1.462707 9 1 0 0.635144 -0.062301 1.437507 10 1 0 1.442200 -1.406903 -1.268692 11 1 0 1.251306 -2.269676 0.359738 12 1 0 -1.707781 -1.206352 -1.217205 13 1 0 -1.624181 2.298915 -0.037504 14 1 0 -1.573540 1.605713 -1.086068 15 1 0 1.814700 1.209291 -1.160165 16 1 0 1.749703 2.001811 0.428183 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2180928 3.7318458 2.2684718 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.0000436687 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.43D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724106. 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) = -231.348570168 A.U. after 17 cycles NFock= 17 Conv=0.25D-08 -V/T= 2.0029 ********************************************************************** 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 -- -11.18856 -11.18350 -11.18190 -11.17877 -11.17714 Alpha occ. eigenvalues -- -11.17555 -1.10140 -1.01355 -0.92673 -0.88566 Alpha occ. eigenvalues -- -0.83020 -0.73531 -0.66702 -0.62296 -0.59883 Alpha occ. eigenvalues -- -0.57313 -0.53763 -0.52008 -0.49171 -0.46802 Alpha occ. eigenvalues -- -0.41487 -0.26691 -0.25544 Alpha virt. eigenvalues -- 0.09099 0.10447 0.24180 0.28844 0.29508 Alpha virt. eigenvalues -- 0.30847 0.33742 0.34560 0.34844 0.35481 Alpha virt. eigenvalues -- 0.36666 0.38793 0.47944 0.51459 0.54271 Alpha virt. eigenvalues -- 0.59036 0.62822 0.83669 0.87399 0.94024 Alpha virt. eigenvalues -- 0.97137 0.98652 1.01029 1.02377 1.03844 Alpha virt. eigenvalues -- 1.05570 1.09532 1.11909 1.19593 1.20946 Alpha virt. eigenvalues -- 1.21851 1.25147 1.26911 1.30422 1.31485 Alpha virt. eigenvalues -- 1.33463 1.34581 1.36185 1.36801 1.41143 Alpha virt. eigenvalues -- 1.41853 1.47453 1.56841 1.59424 1.65451 Alpha virt. eigenvalues -- 1.75180 1.81120 2.02379 2.07141 2.27100 Alpha virt. eigenvalues -- 2.93418 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.258856 0.527112 -0.078727 -0.002692 -0.052829 -0.016980 2 C 0.527112 5.695474 0.469928 -0.050878 -0.465785 -0.056220 3 C -0.078727 0.469928 5.274993 0.094957 -0.050208 -0.003251 4 C -0.002692 -0.050878 0.094957 5.223394 0.427973 -0.065892 5 C -0.052829 -0.465785 -0.050208 0.427973 5.789130 0.503222 6 C -0.016980 -0.056220 -0.003251 -0.065892 0.503222 5.280615 7 H 0.380932 -0.038078 0.001833 -0.000026 0.000913 0.000106 8 H -0.048699 0.418033 -0.049486 0.002770 -0.045868 0.001758 9 H 0.001586 -0.044259 0.001427 -0.044088 0.416731 -0.045407 10 H -0.000585 0.000998 0.000108 0.000557 -0.050265 0.391224 11 H -0.000636 0.000753 -0.000022 0.001619 -0.045363 0.387878 12 H 0.388880 -0.046932 0.000661 0.000093 0.000880 -0.000595 13 H 0.001438 -0.012608 0.374156 -0.001630 0.000075 0.000010 14 H -0.002333 -0.041175 0.361767 -0.000864 0.001019 0.000085 15 H 0.000098 0.001135 -0.000469 0.387508 -0.050966 -0.000008 16 H -0.000012 0.000413 -0.001996 0.386043 -0.044674 0.001761 7 8 9 10 11 12 1 C 0.380932 -0.048699 0.001586 -0.000585 -0.000636 0.388880 2 C -0.038078 0.418033 -0.044259 0.000998 0.000753 -0.046932 3 C 0.001833 -0.049486 0.001427 0.000108 -0.000022 0.000661 4 C -0.000026 0.002770 -0.044088 0.000557 0.001619 0.000093 5 C 0.000913 -0.045868 0.416731 -0.050265 -0.045363 0.000880 6 C 0.000106 0.001758 -0.045407 0.391224 0.387878 -0.000595 7 H 0.470008 -0.000446 0.000046 0.000001 -0.000031 -0.031838 8 H -0.000446 0.499510 -0.025823 -0.000085 0.000133 0.002018 9 H 0.000046 -0.025823 0.499015 0.001921 -0.000650 -0.000081 10 H 0.000001 -0.000085 0.001921 0.467467 -0.022903 -0.000159 11 H -0.000031 0.000133 -0.000650 -0.022903 0.463655 0.000017 12 H -0.031838 0.002018 -0.000081 -0.000159 0.000017 0.475360 13 H -0.000036 -0.002340 0.000042 0.000000 0.000000 -0.000048 14 H 0.000089 0.002581 -0.000112 -0.000013 0.000001 0.001356 15 H 0.000001 -0.000104 0.002174 0.001499 0.000020 -0.000012 16 H 0.000000 0.000153 -0.001927 -0.000011 -0.000042 0.000001 13 14 15 16 1 C 0.001438 -0.002333 0.000098 -0.000012 2 C -0.012608 -0.041175 0.001135 0.000413 3 C 0.374156 0.361767 -0.000469 -0.001996 4 C -0.001630 -0.000864 0.387508 0.386043 5 C 0.000075 0.001019 -0.050966 -0.044674 6 C 0.000010 0.000085 -0.000008 0.001761 7 H -0.000036 0.000089 0.000001 0.000000 8 H -0.002340 0.002581 -0.000104 0.000153 9 H 0.000042 -0.000112 0.002174 -0.001927 10 H 0.000000 -0.000013 0.001499 -0.000011 11 H 0.000000 0.000001 0.000020 -0.000042 12 H -0.000048 0.001356 -0.000012 0.000001 13 H 0.536945 -0.133490 0.000059 -0.000152 14 H -0.133490 0.623340 -0.000238 0.000065 15 H 0.000059 -0.000238 0.489047 -0.033428 16 H -0.000152 0.000065 -0.033428 0.480914 Mulliken charges: 1 1 C -0.355410 2 C -0.357909 3 C -0.395667 4 C -0.358844 5 C -0.333984 6 C -0.378304 7 H 0.216528 8 H 0.245895 9 H 0.239406 10 H 0.210244 11 H 0.215570 12 H 0.210400 13 H 0.237578 14 H 0.187922 15 H 0.203683 16 H 0.212893 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.071517 2 C -0.112014 3 C 0.029832 4 C 0.057733 5 C -0.094579 6 C 0.047510 Electronic spatial extent (au): = 615.4215 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1984 Y= -0.2940 Z= 0.0190 Tot= 0.3552 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.7954 YY= -35.8406 ZZ= -37.9977 XY= -0.0959 XZ= 0.6480 YZ= -0.8805 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.2508 YY= 2.7039 ZZ= 0.5469 XY= -0.0959 XZ= 0.6480 YZ= -0.8805 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.6680 YYY= -2.2209 ZZZ= 0.6050 XYY= -4.0805 XXY= 5.6790 XXZ= -7.5589 XZZ= 1.4510 YZZ= -1.6223 YYZ= -1.4622 XYZ= 2.4428 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -429.0891 YYYY= -334.3459 ZZZZ= -92.3373 XXXY= 2.9009 XXXZ= 2.6669 YYYX= -7.6534 YYYZ= -9.5879 ZZZX= -1.0637 ZZZY= 1.3220 XXYY= -100.7799 XXZZ= -80.7766 YYZZ= -75.3356 XXYZ= -2.7207 YYXZ= 7.0404 ZZXY= 1.2057 N-N= 2.250000436687D+02 E-N=-9.873957322009D+02 KE= 2.306882238238D+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 0.043261486 0.000882634 0.019098981 2 6 0.103069471 0.033821927 -0.128277241 3 6 0.019898013 -0.042733486 -0.015182087 4 6 -0.019345491 0.011601045 -0.022094168 5 6 -0.134661308 -0.054684295 0.068944710 6 6 0.028056081 0.008343976 0.063480461 7 1 -0.002830027 0.002851405 0.027396849 8 1 0.048365157 -0.002089714 -0.044717179 9 1 -0.047835285 -0.031345850 0.039965781 10 1 0.004745079 0.013458194 0.001875811 11 1 0.020496304 -0.003011487 -0.002652234 12 1 0.001629866 0.004958669 0.017287315 13 1 -0.020828768 0.077761788 0.050061083 14 1 -0.061657134 -0.036662827 -0.040507688 15 1 0.008031668 0.008537225 -0.014451163 16 1 0.009604888 0.008310797 -0.020229233 ------------------------------------------------------------------- Cartesian Forces: Max 0.134661308 RMS 0.043853583 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.107718733 RMS 0.036204406 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 --- 0.00750 0.01656 0.01721 0.01937 0.03003 Eigenvalues --- 0.03229 0.03711 0.03775 0.04322 0.04518 Eigenvalues --- 0.04712 0.05035 0.05239 0.05746 0.06529 Eigenvalues --- 0.07357 0.07801 0.08169 0.08441 0.08575 Eigenvalues --- 0.08737 0.10045 0.10575 0.12570 0.15994 Eigenvalues --- 0.15999 0.17433 0.21909 0.34455 0.34456 Eigenvalues --- 0.34456 0.34456 0.34461 0.34463 0.34463 Eigenvalues --- 0.34463 0.34624 0.34624 0.36977 0.39355 Eigenvalues --- 0.41909 0.430491000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D14 D15 D11 D12 D29 1 0.23584 0.23402 0.23315 0.23133 0.21704 D30 D13 D10 D8 D9 1 0.20983 0.20954 0.20686 0.20542 0.20360 QST in optimization variable space. Eigenvectors 1 and 10 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.04566 -0.04566 -0.01012 0.04518 2 R2 -0.49963 0.49963 -0.02135 0.01656 3 R3 0.00388 -0.00388 -0.00024 0.01721 4 R4 0.00291 -0.00291 -0.02075 0.01937 5 R5 -0.04988 0.04988 0.04115 0.03003 6 R6 0.00000 0.00000 0.04347 0.03229 7 R7 0.49958 -0.49958 -0.00290 0.03711 8 R8 -0.00388 0.00388 0.06411 0.03775 9 R9 -0.00291 0.00291 0.00530 0.04322 10 R10 -0.04256 0.04256 0.00078 0.00750 11 R11 -0.00291 0.00291 -0.00101 0.04712 12 R12 -0.00388 0.00388 0.00047 0.05035 13 R13 0.04681 -0.04681 0.00521 0.05239 14 R14 0.00000 0.00000 -0.01413 0.05746 15 R15 0.00291 -0.00291 -0.01921 0.06529 16 R16 0.00388 -0.00388 -0.01825 0.07357 17 A1 0.09855 -0.09855 0.00671 0.07801 18 A2 0.02108 -0.02108 0.01564 0.08169 19 A3 -0.00174 0.00174 0.03467 0.08441 20 A4 0.01803 -0.01803 0.00433 0.08575 21 A5 -0.02227 0.02227 -0.00802 0.08737 22 A6 -0.04755 0.04755 -0.05842 0.10045 23 A7 -0.00196 0.00196 -0.05528 0.10575 24 A8 -0.00848 0.00848 -0.00703 0.12570 25 A9 0.01044 -0.01044 -0.00039 0.15994 26 A10 -0.09486 0.09486 -0.00159 0.15999 27 A11 -0.04332 0.04332 -0.00767 0.17433 28 A12 -0.02334 0.02334 0.05827 0.21909 29 A13 -0.00795 0.00795 0.00718 0.34455 30 A14 0.01555 -0.01555 -0.01023 0.34456 31 A15 0.18836 -0.18836 -0.00084 0.34456 32 A16 -0.09619 0.09619 -0.00104 0.34456 33 A17 0.00290 -0.00290 -0.00295 0.34461 34 A18 -0.03235 0.03235 -0.00524 0.34463 35 A19 0.03058 -0.03058 -0.00134 0.34463 36 A20 0.02808 -0.02808 -0.01019 0.34463 37 A21 0.02632 -0.02632 -0.01853 0.34624 38 A22 0.00489 -0.00489 -0.01982 0.34624 39 A23 0.00677 -0.00677 -0.01911 0.36977 40 A24 -0.01166 0.01166 -0.01186 0.39355 41 A25 0.09791 -0.09791 -0.04324 0.41909 42 A26 -0.00493 0.00493 -0.06560 0.43049 43 A27 0.02897 -0.02897 0.000001000.00000 44 A28 -0.01224 0.01224 0.000001000.00000 45 A29 -0.01167 0.01167 0.000001000.00000 46 A30 -0.01549 0.01549 0.000001000.00000 47 D1 0.04113 -0.04113 0.000001000.00000 48 D2 0.04128 -0.04128 0.000001000.00000 49 D3 0.13659 -0.13659 0.000001000.00000 50 D4 0.13675 -0.13675 0.000001000.00000 51 D5 0.00830 -0.00830 0.000001000.00000 52 D6 0.00845 -0.00845 0.000001000.00000 53 D7 -0.00267 0.00267 0.000001000.00000 54 D8 -0.01507 0.01507 0.000001000.00000 55 D9 -0.00904 0.00904 0.000001000.00000 56 D10 -0.02771 0.02771 0.000001000.00000 57 D11 -0.04012 0.04012 0.000001000.00000 58 D12 -0.03408 0.03408 0.000001000.00000 59 D13 0.02353 -0.02353 0.000001000.00000 60 D14 0.01112 -0.01112 0.000001000.00000 61 D15 0.01716 -0.01716 0.000001000.00000 62 D16 0.05081 -0.05081 0.000001000.00000 63 D17 0.28925 -0.28925 0.000001000.00000 64 D18 -0.00935 0.00935 0.000001000.00000 65 D19 0.05085 -0.05085 0.000001000.00000 66 D20 0.28929 -0.28929 0.000001000.00000 67 D21 -0.00931 0.00931 0.000001000.00000 68 D22 0.00359 -0.00359 0.000001000.00000 69 D23 -0.00846 0.00846 0.000001000.00000 70 D24 0.00194 -0.00194 0.000001000.00000 71 D25 -0.16457 0.16457 0.000001000.00000 72 D26 -0.17663 0.17663 0.000001000.00000 73 D27 -0.16623 0.16623 0.000001000.00000 74 D28 0.07364 -0.07364 0.000001000.00000 75 D29 0.06159 -0.06159 0.000001000.00000 76 D30 0.07199 -0.07199 0.000001000.00000 77 D31 -0.04720 0.04720 0.000001000.00000 78 D32 -0.04770 0.04770 0.000001000.00000 79 D33 -0.00235 0.00235 0.000001000.00000 80 D34 -0.00284 0.00284 0.000001000.00000 81 D35 -0.13911 0.13911 0.000001000.00000 82 D36 -0.13960 0.13960 0.000001000.00000 83 D37 -0.04822 0.04822 0.000001000.00000 84 D38 0.00023 -0.00023 0.000001000.00000 85 D39 -0.14313 0.14313 0.000001000.00000 86 D40 -0.04766 0.04766 0.000001000.00000 87 D41 0.00079 -0.00079 0.000001000.00000 88 D42 -0.14258 0.14258 0.000001000.00000 RFO step: Lambda0=4.734540641D-02 Lambda=-1.21920651D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.081 Iteration 1 RMS(Cart)= 0.03837422 RMS(Int)= 0.00188052 Iteration 2 RMS(Cart)= 0.00263682 RMS(Int)= 0.00034674 Iteration 3 RMS(Cart)= 0.00000157 RMS(Int)= 0.00034674 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00034674 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66168 -0.09688 0.00000 -0.02410 -0.02393 2.63776 R2 4.71283 0.10772 0.00000 0.21666 0.21651 4.92934 R3 2.06556 -0.01418 0.00000 -0.00270 -0.00270 2.06287 R4 2.06567 -0.01213 0.00000 -0.00215 -0.00215 2.06352 R5 2.67643 -0.05856 0.00000 0.01471 0.01492 2.69134 R6 2.06290 -0.03705 0.00000 -0.00320 -0.00320 2.05970 R7 4.61968 0.07065 0.00000 -0.17143 -0.17127 4.44840 R8 2.06556 0.00106 0.00000 0.00156 0.00156 2.06712 R9 2.06567 0.01005 0.00000 0.00197 0.00197 2.06764 R10 2.71473 -0.06432 0.00000 0.01094 0.01070 2.72544 R11 2.06567 -0.01146 0.00000 0.00011 0.00011 2.06578 R12 2.06556 -0.01306 0.00000 0.00034 0.00034 2.06590 R13 2.70026 -0.09813 0.00000 -0.02519 -0.02531 2.67495 R14 2.06290 -0.03964 0.00000 -0.00342 -0.00342 2.05948 R15 2.06567 -0.01417 0.00000 -0.00233 -0.00233 2.06334 R16 2.06556 -0.01538 0.00000 -0.00280 -0.00280 2.06276 A1 1.39466 0.03311 0.00000 -0.03088 -0.03082 1.36384 A2 2.22927 -0.01020 0.00000 -0.01002 -0.01036 2.21891 A3 2.12963 -0.00610 0.00000 -0.00037 -0.00068 2.12895 A4 1.72173 0.01126 0.00000 -0.00517 -0.00559 1.71615 A5 1.89276 -0.04939 0.00000 0.00033 0.00029 1.89305 A6 1.88678 0.01505 0.00000 0.02058 0.02055 1.90733 A7 2.20166 0.05231 0.00000 0.00580 0.00567 2.20733 A8 2.03833 -0.02781 0.00000 0.00046 0.00052 2.03886 A9 2.04303 -0.02409 0.00000 -0.00618 -0.00612 2.03691 A10 1.44784 0.04912 0.00000 0.04459 0.04408 1.49192 A11 2.49898 -0.03682 0.00000 0.01007 0.00831 2.50729 A12 2.22026 -0.03333 0.00000 0.00226 0.00239 2.22265 A13 2.12402 -0.00696 0.00000 0.00174 -0.00018 2.12383 A14 2.00796 -0.06349 0.00000 -0.01671 -0.01690 1.99105 A15 1.22629 0.05844 0.00000 -0.06077 -0.06084 1.16545 A16 1.39376 0.04281 0.00000 0.04520 0.04546 1.43921 A17 2.04506 -0.05044 0.00000 -0.00983 -0.00972 2.03534 A18 1.90378 0.00900 0.00000 0.01359 0.01372 1.91750 A19 2.07136 -0.01287 0.00000 -0.01388 -0.01419 2.05717 A20 2.10272 -0.00875 0.00000 -0.01201 -0.01294 2.08978 A21 1.89690 0.01793 0.00000 -0.00757 -0.00784 1.88906 A22 2.19599 0.04971 0.00000 0.00278 0.00266 2.19864 A23 2.04255 -0.02638 0.00000 -0.00511 -0.00505 2.03750 A24 2.04463 -0.02346 0.00000 0.00230 0.00235 2.04699 A25 1.40963 0.04011 0.00000 -0.02998 -0.03017 1.37946 A26 1.86483 -0.04976 0.00000 -0.00635 -0.00628 1.85855 A27 1.72561 0.01315 0.00000 -0.00861 -0.00844 1.71717 A28 2.09124 -0.00649 0.00000 0.00390 0.00355 2.09478 A29 2.12446 -0.00288 0.00000 0.00377 0.00324 2.12769 A30 2.02245 0.00757 0.00000 0.00675 0.00649 2.02894 D1 1.87847 -0.06921 0.00000 -0.03011 -0.02992 1.84855 D2 -1.28312 -0.04405 0.00000 -0.02487 -0.02481 -1.30793 D3 -2.77850 -0.02818 0.00000 -0.05895 -0.05869 -2.83719 D4 0.34310 -0.00303 0.00000 -0.05370 -0.05358 0.28952 D5 0.03659 -0.03087 0.00000 -0.01199 -0.01195 0.02464 D6 -3.12500 -0.00571 0.00000 -0.00675 -0.00684 -3.13183 D7 -0.00610 -0.00308 0.00000 0.00057 0.00072 -0.00539 D8 -2.07431 -0.00760 0.00000 0.00405 0.00412 -2.07019 D9 2.10428 -0.00389 0.00000 0.00270 0.00288 2.10716 D10 -2.22240 0.00665 0.00000 0.01195 0.01183 -2.21057 D11 1.99257 0.00213 0.00000 0.01542 0.01524 2.00781 D12 -0.11202 0.00584 0.00000 0.01407 0.01400 -0.09802 D13 2.09793 0.00031 0.00000 -0.00853 -0.00843 2.08951 D14 0.02973 -0.00421 0.00000 -0.00505 -0.00502 0.02470 D15 -2.07486 -0.00049 0.00000 -0.00641 -0.00626 -2.08113 D16 -1.89713 0.06747 0.00000 -0.00477 -0.00477 -1.90190 D17 2.01383 0.03799 0.00000 -0.10037 -0.10073 1.91310 D18 0.13127 0.01707 0.00000 0.00945 0.00945 0.14072 D19 1.26450 0.04229 0.00000 -0.01009 -0.00994 1.25456 D20 -1.10772 0.01280 0.00000 -0.10569 -0.10590 -1.21362 D21 -2.99029 -0.00811 0.00000 0.00412 0.00428 -2.98601 D22 -0.00892 -0.00516 0.00000 -0.00230 -0.00227 -0.01119 D23 2.03558 -0.00202 0.00000 0.00339 0.00322 2.03880 D24 -2.08415 -0.00846 0.00000 -0.00281 -0.00324 -2.08739 D25 2.62058 -0.01328 0.00000 0.06014 0.06053 2.68111 D26 -1.61811 -0.01013 0.00000 0.06584 0.06602 -1.55209 D27 0.54535 -0.01658 0.00000 0.05964 0.05956 0.60491 D28 -2.24192 0.02109 0.00000 -0.02350 -0.02320 -2.26513 D29 -0.19743 0.02423 0.00000 -0.01780 -0.01771 -0.21514 D30 1.96603 0.01779 0.00000 -0.02400 -0.02417 1.94186 D31 1.89474 -0.06174 0.00000 0.00438 0.00452 1.89926 D32 -1.24005 -0.03870 0.00000 0.00970 0.00980 -1.23025 D33 -0.12160 -0.02564 0.00000 -0.00705 -0.00691 -0.12851 D34 3.02680 -0.00260 0.00000 -0.00174 -0.00162 3.02518 D35 -2.53386 -0.02716 0.00000 0.04568 0.04555 -2.48831 D36 0.61454 -0.00412 0.00000 0.05099 0.05083 0.66537 D37 -1.89554 0.06823 0.00000 0.03353 0.03355 -1.86199 D38 -0.07696 0.03307 0.00000 0.00963 0.00957 -0.06739 D39 2.73359 0.02805 0.00000 0.06230 0.06239 2.79598 D40 1.23924 0.04515 0.00000 0.02818 0.02821 1.26746 D41 3.05782 0.01000 0.00000 0.00429 0.00423 3.06205 D42 -0.41481 0.00497 0.00000 0.05696 0.05705 -0.35777 Item Value Threshold Converged? Maximum Force 0.107719 0.000450 NO RMS Force 0.036204 0.000300 NO Maximum Displacement 0.105298 0.001800 NO RMS Displacement 0.040157 0.001200 NO Predicted change in Energy=-1.250568D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.815646 0.789864 -2.650874 2 6 0 -0.259055 1.152541 -1.423256 3 6 0 0.753013 0.447482 -0.711252 4 6 0 -0.961249 -0.109646 0.802749 5 6 0 -1.757079 0.685038 -0.100126 6 6 0 -2.739911 0.195081 -0.993263 7 1 0 -1.384031 1.427280 -3.330784 8 1 0 -0.625609 2.073525 -0.970032 9 1 0 -1.574283 1.759428 -0.098897 10 1 0 -2.907050 -0.879982 -1.085414 11 1 0 -3.514490 0.841552 -1.409943 12 1 0 -0.516960 -0.120362 -3.174963 13 1 0 1.801995 0.484417 -0.403300 14 1 0 1.335801 -0.409961 -1.060987 15 1 0 -1.204071 -1.171177 0.898664 16 1 0 -0.719562 0.277121 1.796301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395841 0.000000 3 C 2.517945 1.424198 0.000000 4 C 3.571811 2.653543 2.353994 0.000000 5 C 2.720956 2.052634 2.594315 1.442239 0.000000 6 C 2.608493 2.693746 3.513368 2.546009 1.415525 7 H 1.091622 2.231527 3.519788 4.430235 3.335751 8 H 2.123471 1.089948 2.147460 2.832251 1.991195 9 H 2.833402 1.962667 2.740892 2.163842 1.089829 10 H 3.100487 3.355170 3.911294 2.818638 2.177732 11 H 2.970916 3.270282 4.342239 3.509961 2.197410 12 H 1.091967 2.180659 2.829337 4.002462 3.411918 13 H 3.463658 2.394708 1.093874 3.072943 3.577593 14 H 2.931901 2.261906 1.094150 2.973237 3.418799 15 H 4.073791 3.418191 3.007002 1.093165 2.179205 16 H 4.477667 3.368082 2.912958 1.093227 2.199835 6 7 8 9 10 6 C 0.000000 7 H 2.969971 0.000000 8 H 2.828315 2.562418 0.000000 9 H 2.146103 3.254475 1.325713 0.000000 10 H 1.091874 3.561563 3.733831 3.117045 0.000000 11 H 1.091567 2.927723 3.171263 2.515102 1.854179 12 H 3.130628 1.780811 3.112341 3.756823 3.264318 13 H 4.589192 4.428308 2.956300 3.621818 4.949946 14 H 4.120934 3.990604 3.165929 3.755057 4.268876 15 H 2.793717 4.967151 3.788764 3.117792 2.630874 16 H 3.445317 5.296356 3.299772 2.553343 3.798457 11 12 13 14 15 11 H 0.000000 12 H 3.609122 0.000000 13 H 5.422719 3.664071 0.000000 14 H 5.021292 2.825860 1.204076 0.000000 15 H 3.836506 4.262718 3.670495 3.297064 0.000000 16 H 4.290711 4.991243 3.352532 3.586181 1.771459 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 -1.373287 -1.185481 -0.193189 2 6 0 -1.018440 0.008072 0.437595 3 6 0 -1.094974 1.315990 -0.120827 4 6 0 1.256981 1.230913 -0.169379 5 6 0 1.032613 -0.068910 0.413865 6 6 0 1.231780 -1.314276 -0.228870 7 1 0 -1.572681 -2.147910 0.281797 8 1 0 -0.659178 -0.066084 1.463956 9 1 0 0.666116 -0.089289 1.440019 10 1 0 1.526109 -1.345739 -1.279855 11 1 0 1.353076 -2.241375 0.334419 12 1 0 -1.734892 -1.209937 -1.223255 13 1 0 -1.634615 2.266064 -0.068793 14 1 0 -1.550924 1.605883 -1.072266 15 1 0 1.728393 1.274359 -1.154717 16 1 0 1.670557 2.036184 0.443515 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2301878 3.6831412 2.2540170 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 224.6375700629 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.45D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Chair+Boat Transition Structures\Exercise (e)\QST2_Trial2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999923 -0.004922 0.000161 -0.011366 Ang= -1.42 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=4724064. 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) = -231.367756713 A.U. after 15 cycles NFock= 15 Conv=0.60D-08 -V/T= 2.0030 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.056593180 0.008650062 0.020650620 2 6 0.073859772 0.035080727 -0.133587730 3 6 0.012581264 -0.062042894 0.016477124 4 6 0.012474531 0.005156245 -0.023365185 5 6 -0.138230533 -0.043211680 0.037679619 6 6 0.026993664 0.011020192 0.076806261 7 1 -0.004694321 0.000555906 0.025572309 8 1 0.042219013 -0.002960830 -0.037809744 9 1 -0.041030410 -0.027830168 0.035286195 10 1 0.004053207 0.012520118 0.000976612 11 1 0.019947373 -0.003114654 -0.004536954 12 1 0.000312792 0.004787016 0.015421459 13 1 -0.014532427 0.085636803 0.047901381 14 1 -0.065062917 -0.041030804 -0.044326132 15 1 0.008267100 0.008534988 -0.014314823 16 1 0.006248711 0.008248973 -0.018831012 ------------------------------------------------------------------- Cartesian Forces: Max 0.138230533 RMS 0.043151613 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.105614340 RMS 0.032668598 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 --- -0.07160 0.00732 0.01639 0.01685 0.01957 Eigenvalues --- 0.03001 0.03208 0.03406 0.03731 0.04197 Eigenvalues --- 0.04928 0.04985 0.05096 0.05636 0.06700 Eigenvalues --- 0.07295 0.07853 0.08090 0.08539 0.08785 Eigenvalues --- 0.08906 0.10267 0.11243 0.12607 0.15988 Eigenvalues --- 0.15998 0.17457 0.21789 0.34428 0.34455 Eigenvalues --- 0.34456 0.34457 0.34460 0.34462 0.34463 Eigenvalues --- 0.34464 0.34610 0.34624 0.36722 0.38013 Eigenvalues --- 0.40885 0.428661000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 D20 D17 A15 1 0.50540 -0.50097 0.28729 0.28557 0.18779 D26 D25 D27 D39 D42 1 -0.18085 -0.16871 -0.16775 -0.13834 -0.13793 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04446 0.04446 -0.00959 -0.07160 2 R2 -0.50097 -0.50097 -0.00031 0.00732 3 R3 0.00381 0.00381 -0.00543 0.01639 4 R4 0.00285 0.00285 -0.00984 0.01685 5 R5 -0.05133 -0.05133 -0.00985 0.01957 6 R6 -0.00032 -0.00032 0.00968 0.03001 7 R7 0.50540 0.50540 -0.01025 0.03208 8 R8 -0.00392 -0.00392 0.02372 0.03406 9 R9 -0.00286 -0.00286 -0.00861 0.03731 10 R10 -0.04232 -0.04232 0.05599 0.04197 11 R11 -0.00305 -0.00305 0.00235 0.04928 12 R12 -0.00404 -0.00404 -0.00014 0.04985 13 R13 0.04711 0.04711 0.00288 0.05096 14 R14 -0.00034 -0.00034 -0.02420 0.05636 15 R15 0.00283 0.00283 -0.03174 0.06700 16 R16 0.00380 0.00380 0.01938 0.07295 17 A1 0.10074 0.10074 0.01319 0.07853 18 A2 0.02350 0.02350 -0.01788 0.08090 19 A3 -0.00052 -0.00052 0.00886 0.08539 20 A4 0.01541 0.01541 0.03124 0.08785 21 A5 -0.02412 -0.02412 -0.01913 0.08906 22 A6 -0.04637 -0.04637 -0.04937 0.10267 23 A7 -0.00016 -0.00016 -0.05566 0.11243 24 A8 -0.00965 -0.00965 -0.01266 0.12607 25 A9 0.00980 0.00980 0.00084 0.15988 26 A10 -0.09320 -0.09320 -0.00158 0.15998 27 A11 -0.04269 -0.04269 -0.00858 0.17457 28 A12 -0.02564 -0.02564 0.04997 0.21789 29 A13 0.01260 0.01260 0.00644 0.34428 30 A14 0.02065 0.02065 0.00088 0.34455 31 A15 0.18779 0.18779 0.00000 0.34456 32 A16 -0.09683 -0.09683 -0.00708 0.34457 33 A17 0.00674 0.00674 -0.00012 0.34460 34 A18 -0.02849 -0.02849 0.00028 0.34462 35 A19 0.03126 0.03126 0.00000 0.34463 36 A20 0.03131 0.03131 -0.01156 0.34464 37 A21 0.02353 0.02353 -0.02419 0.34610 38 A22 0.00624 0.00624 -0.00329 0.34624 39 A23 0.00611 0.00611 -0.00318 0.36722 40 A24 -0.01235 -0.01235 -0.02744 0.38013 41 A25 0.09984 0.09984 -0.01603 0.40885 42 A26 -0.01137 -0.01137 -0.07249 0.42866 43 A27 0.02390 0.02390 0.000001000.00000 44 A28 -0.01016 -0.01016 0.000001000.00000 45 A29 -0.00847 -0.00847 0.000001000.00000 46 A30 -0.01202 -0.01202 0.000001000.00000 47 D1 0.03926 0.03926 0.000001000.00000 48 D2 0.03769 0.03769 0.000001000.00000 49 D3 0.13010 0.13010 0.000001000.00000 50 D4 0.12852 0.12852 0.000001000.00000 51 D5 0.00820 0.00820 0.000001000.00000 52 D6 0.00663 0.00663 0.000001000.00000 53 D7 -0.00313 -0.00313 0.000001000.00000 54 D8 -0.01635 -0.01635 0.000001000.00000 55 D9 -0.00951 -0.00951 0.000001000.00000 56 D10 -0.02754 -0.02754 0.000001000.00000 57 D11 -0.04076 -0.04076 0.000001000.00000 58 D12 -0.03392 -0.03392 0.000001000.00000 59 D13 0.02414 0.02414 0.000001000.00000 60 D14 0.01092 0.01092 0.000001000.00000 61 D15 0.01776 0.01776 0.000001000.00000 62 D16 0.05346 0.05346 0.000001000.00000 63 D17 0.28557 0.28557 0.000001000.00000 64 D18 -0.00363 -0.00363 0.000001000.00000 65 D19 0.05518 0.05518 0.000001000.00000 66 D20 0.28729 0.28729 0.000001000.00000 67 D21 -0.00192 -0.00192 0.000001000.00000 68 D22 0.00330 0.00330 0.000001000.00000 69 D23 -0.00884 -0.00884 0.000001000.00000 70 D24 0.00426 0.00426 0.000001000.00000 71 D25 -0.16871 -0.16871 0.000001000.00000 72 D26 -0.18085 -0.18085 0.000001000.00000 73 D27 -0.16775 -0.16775 0.000001000.00000 74 D28 0.07448 0.07448 0.000001000.00000 75 D29 0.06234 0.06234 0.000001000.00000 76 D30 0.07544 0.07544 0.000001000.00000 77 D31 -0.04930 -0.04930 0.000001000.00000 78 D32 -0.04959 -0.04959 0.000001000.00000 79 D33 -0.00973 -0.00973 0.000001000.00000 80 D34 -0.01002 -0.01002 0.000001000.00000 81 D35 -0.13455 -0.13455 0.000001000.00000 82 D36 -0.13484 -0.13484 0.000001000.00000 83 D37 -0.04736 -0.04736 0.000001000.00000 84 D38 -0.00507 -0.00507 0.000001000.00000 85 D39 -0.13834 -0.13834 0.000001000.00000 86 D40 -0.04695 -0.04695 0.000001000.00000 87 D41 -0.00466 -0.00466 0.000001000.00000 88 D42 -0.13793 -0.13793 0.000001000.00000 RFO step: Lambda0=1.261752220D-03 Lambda=-1.01242428D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.586 Iteration 1 RMS(Cart)= 0.06869005 RMS(Int)= 0.00229338 Iteration 2 RMS(Cart)= 0.00282792 RMS(Int)= 0.00042072 Iteration 3 RMS(Cart)= 0.00000685 RMS(Int)= 0.00042068 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00042068 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63776 -0.10257 0.00000 -0.05050 -0.05048 2.58728 R2 4.92934 0.10319 0.00000 0.14941 0.14961 5.07894 R3 2.06287 -0.01316 0.00000 -0.00813 -0.00813 2.05474 R4 2.06352 -0.01131 0.00000 -0.00702 -0.00702 2.05650 R5 2.69134 -0.03383 0.00000 -0.01992 -0.02000 2.67135 R6 2.05970 -0.03242 0.00000 -0.02055 -0.02055 2.03915 R7 4.44840 0.03503 0.00000 0.11300 0.11281 4.56121 R8 2.06712 0.00244 0.00000 0.00137 0.00137 2.06849 R9 2.06764 0.01167 0.00000 0.00742 0.00742 2.07506 R10 2.72544 -0.03507 0.00000 -0.02307 -0.02297 2.70246 R11 2.06578 -0.01138 0.00000 -0.00757 -0.00757 2.05821 R12 2.06590 -0.01281 0.00000 -0.00856 -0.00856 2.05734 R13 2.67495 -0.10561 0.00000 -0.05651 -0.05659 2.61836 R14 2.05948 -0.03428 0.00000 -0.02170 -0.02170 2.03778 R15 2.06334 -0.01303 0.00000 -0.00812 -0.00812 2.05523 R16 2.06276 -0.01427 0.00000 -0.00884 -0.00884 2.05392 A1 1.36384 0.02230 0.00000 0.04317 0.04289 1.40673 A2 2.21891 -0.00837 0.00000 -0.01083 -0.01167 2.20724 A3 2.12895 -0.00398 0.00000 -0.00447 -0.00371 2.12524 A4 1.71615 0.01198 0.00000 0.01434 0.01505 1.73119 A5 1.89305 -0.04184 0.00000 -0.05365 -0.05361 1.83944 A6 1.90733 0.01246 0.00000 0.01185 0.01185 1.91918 A7 2.20733 0.04301 0.00000 0.02914 0.02903 2.23637 A8 2.03886 -0.02405 0.00000 -0.01814 -0.01834 2.02052 A9 2.03691 -0.01869 0.00000 -0.01058 -0.01078 2.02613 A10 1.49192 0.04817 0.00000 0.05379 0.05275 1.54467 A11 2.50729 -0.03931 0.00000 -0.05533 -0.05484 2.45246 A12 2.22265 -0.03450 0.00000 -0.05485 -0.05455 2.16810 A13 2.12383 -0.00720 0.00000 -0.01198 -0.01107 2.11276 A14 1.99105 -0.05754 0.00000 -0.07139 -0.07133 1.91972 A15 1.16545 0.05959 0.00000 0.10600 0.10686 1.27231 A16 1.43921 0.04026 0.00000 0.05465 0.05412 1.49333 A17 2.03534 -0.04485 0.00000 -0.05896 -0.05915 1.97620 A18 1.91750 0.00701 0.00000 0.00306 0.00344 1.92093 A19 2.05717 -0.01155 0.00000 -0.01343 -0.01215 2.04502 A20 2.08978 -0.00976 0.00000 -0.00845 -0.00890 2.08088 A21 1.88906 0.01685 0.00000 0.02024 0.01975 1.90881 A22 2.19864 0.04055 0.00000 0.02748 0.02762 2.22626 A23 2.03750 -0.01999 0.00000 -0.01247 -0.01276 2.02473 A24 2.04699 -0.02076 0.00000 -0.01533 -0.01564 2.03135 A25 1.37946 0.02989 0.00000 0.04866 0.04801 1.42747 A26 1.85855 -0.04309 0.00000 -0.05372 -0.05350 1.80505 A27 1.71717 0.01273 0.00000 0.01963 0.02007 1.73724 A28 2.09478 -0.00443 0.00000 -0.00296 -0.00209 2.09269 A29 2.12769 -0.00175 0.00000 -0.00514 -0.00609 2.12160 A30 2.02894 0.00583 0.00000 0.00359 0.00357 2.03251 D1 1.84855 -0.06193 0.00000 -0.09372 -0.09371 1.75484 D2 -1.30793 -0.03965 0.00000 -0.05801 -0.05788 -1.36580 D3 -2.83719 -0.02836 0.00000 -0.04101 -0.04133 -2.87852 D4 0.28952 -0.00609 0.00000 -0.00530 -0.00550 0.28402 D5 0.02464 -0.02593 0.00000 -0.05615 -0.05619 -0.03155 D6 -3.13183 -0.00366 0.00000 -0.02045 -0.02036 3.13099 D7 -0.00539 -0.00267 0.00000 -0.00253 -0.00271 -0.00810 D8 -2.07019 -0.00759 0.00000 -0.01398 -0.01323 -2.08342 D9 2.10716 -0.00455 0.00000 -0.00777 -0.00700 2.10016 D10 -2.21057 0.00711 0.00000 0.00956 0.00868 -2.20190 D11 2.00781 0.00219 0.00000 -0.00189 -0.00184 2.00597 D12 -0.09802 0.00523 0.00000 0.00433 0.00439 -0.09363 D13 2.08951 0.00109 0.00000 0.00682 0.00595 2.09545 D14 0.02470 -0.00382 0.00000 -0.00463 -0.00457 0.02013 D15 -2.08113 -0.00078 0.00000 0.00158 0.00166 -2.07947 D16 -1.90190 0.05652 0.00000 0.09496 0.09517 -1.80673 D17 1.91310 0.03494 0.00000 0.09798 0.09827 2.01138 D18 0.14072 0.01106 0.00000 0.03004 0.03034 0.17106 D19 1.25456 0.03431 0.00000 0.05934 0.05930 1.31386 D20 -1.21362 0.01272 0.00000 0.06237 0.06240 -1.15122 D21 -2.98601 -0.01115 0.00000 -0.00557 -0.00553 -2.99154 D22 -0.01119 -0.00488 0.00000 -0.00568 -0.00554 -0.01673 D23 2.03880 -0.00288 0.00000 -0.00023 -0.00098 2.03783 D24 -2.08739 -0.00851 0.00000 -0.01540 -0.01568 -2.10306 D25 2.68111 -0.01545 0.00000 -0.04021 -0.03954 2.64157 D26 -1.55209 -0.01346 0.00000 -0.03475 -0.03497 -1.58706 D27 0.60491 -0.01908 0.00000 -0.04993 -0.04967 0.55524 D28 -2.26513 0.02437 0.00000 0.04725 0.04757 -2.21756 D29 -0.21514 0.02637 0.00000 0.05270 0.05213 -0.16301 D30 1.94186 0.02075 0.00000 0.03753 0.03743 1.97929 D31 1.89926 -0.05242 0.00000 -0.09113 -0.09157 1.80768 D32 -1.23025 -0.03229 0.00000 -0.05750 -0.05776 -1.28800 D33 -0.12851 -0.02124 0.00000 -0.05124 -0.05137 -0.17987 D34 3.02518 -0.00111 0.00000 -0.01761 -0.01755 3.00763 D35 -2.48831 -0.02238 0.00000 -0.05754 -0.05795 -2.54626 D36 0.66537 -0.00224 0.00000 -0.02391 -0.02413 0.64124 D37 -1.86199 0.06144 0.00000 0.09987 0.09970 -1.76229 D38 -0.06739 0.02828 0.00000 0.06461 0.06457 -0.00283 D39 2.79598 0.02771 0.00000 0.04588 0.04611 2.84209 D40 1.26746 0.04122 0.00000 0.06610 0.06579 1.33325 D41 3.06205 0.00806 0.00000 0.03084 0.03066 3.09271 D42 -0.35777 0.00748 0.00000 0.01211 0.01220 -0.34556 Item Value Threshold Converged? Maximum Force 0.105614 0.000450 NO RMS Force 0.032669 0.000300 NO Maximum Displacement 0.266920 0.001800 NO RMS Displacement 0.069065 0.001200 NO Predicted change in Energy=-1.119795D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.776354 0.794170 -2.669873 2 6 0 -0.180727 1.172127 -1.496463 3 6 0 0.773277 0.461086 -0.733174 4 6 0 -0.986510 -0.111036 0.816575 5 6 0 -1.836428 0.661063 -0.035856 6 6 0 -2.758692 0.192448 -0.957624 7 1 0 -1.325842 1.438020 -3.352357 8 1 0 -0.493441 2.124590 -1.097191 9 1 0 -1.715531 1.731177 0.019570 10 1 0 -2.893398 -0.878162 -1.093556 11 1 0 -3.541142 0.833299 -1.355632 12 1 0 -0.526475 -0.143035 -3.163328 13 1 0 1.814661 0.532470 -0.403672 14 1 0 1.283233 -0.449367 -1.074923 15 1 0 -1.178358 -1.181708 0.872478 16 1 0 -0.746458 0.265059 1.809648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369129 0.000000 3 C 2.502619 1.413617 0.000000 4 C 3.608169 2.765129 2.413689 0.000000 5 C 2.842450 2.266253 2.708653 1.430082 0.000000 6 C 2.687662 2.809986 3.549274 2.525968 1.385579 7 H 1.087320 2.196891 3.495829 4.460349 3.444349 8 H 2.079275 1.079071 2.122340 2.983897 2.252101 9 H 2.998856 2.228568 2.893772 2.135518 1.078347 10 H 3.124634 3.424120 3.920200 2.805941 2.145957 11 H 3.061505 3.380388 4.374952 3.483733 2.162759 12 H 1.088251 2.151193 2.821341 4.006530 3.484771 13 H 3.452175 2.363245 1.094599 3.122445 3.671821 14 H 2.886546 2.224886 1.098077 2.973881 3.470590 15 H 4.076022 3.485353 3.014261 1.089160 2.157297 16 H 4.510761 3.474650 2.968832 1.088699 2.179619 6 7 8 9 10 6 C 0.000000 7 H 3.056018 0.000000 8 H 2.980607 2.500009 0.000000 9 H 2.100186 3.407006 1.701598 0.000000 10 H 1.087580 3.595011 3.843999 3.071656 0.000000 11 H 1.086889 3.043049 3.320046 2.455651 1.848609 12 H 3.156021 1.781700 3.067921 3.880382 3.229038 13 H 4.619311 4.401991 2.888451 3.752104 4.963028 14 H 4.094245 3.944135 3.127670 3.865911 4.198626 15 H 2.781194 4.973324 3.909005 3.082354 2.626556 16 H 3.422303 5.325206 3.459999 2.508582 3.787467 11 12 13 14 15 11 H 0.000000 12 H 3.648179 0.000000 13 H 5.448059 3.681429 0.000000 14 H 4.999862 2.780344 1.302689 0.000000 15 H 3.821973 4.218000 3.677652 3.223061 0.000000 16 H 4.260534 4.994539 3.395530 3.598722 1.777065 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 -1.395265 -1.194126 -0.195654 2 6 0 -1.125720 -0.008020 0.432847 3 6 0 -1.145800 1.294740 -0.115538 4 6 0 1.266730 1.241423 -0.167997 5 6 0 1.139820 -0.060299 0.410403 6 6 0 1.290769 -1.283853 -0.222022 7 1 0 -1.596204 -2.148802 0.284430 8 1 0 -0.846013 -0.081001 1.472477 9 1 0 0.855414 -0.090072 1.450143 10 1 0 1.531749 -1.320255 -1.281943 11 1 0 1.445875 -2.200186 0.341541 12 1 0 -1.695857 -1.233325 -1.240833 13 1 0 -1.687789 2.241375 -0.024562 14 1 0 -1.537653 1.539509 -1.111686 15 1 0 1.675874 1.300190 -1.175676 16 1 0 1.671395 2.053374 0.433875 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2781081 3.4192934 2.1666437 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 222.2780476848 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.93D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Chair+Boat Transition Structures\Exercise (e)\QST2_Trial2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999971 -0.000122 0.000286 -0.007600 Ang= -0.87 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=4723948. 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) = -231.454762247 A.U. after 13 cycles NFock= 13 Conv=0.81D-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 0.037741383 -0.004105791 0.007832860 2 6 0.039526081 0.029455745 -0.077492206 3 6 0.018229434 -0.072351065 0.014171874 4 6 0.013261035 0.002016718 -0.023620008 5 6 -0.081613432 -0.023590286 0.014573834 6 6 0.019277418 0.002047946 0.053937790 7 1 -0.004483160 0.001897552 0.022242456 8 1 0.015723381 0.000270342 -0.011865862 9 1 -0.014892603 -0.008541227 0.014241882 10 1 0.001863792 0.009470387 -0.000230503 11 1 0.016698677 -0.001877813 -0.005313328 12 1 0.000251062 0.003433743 0.011980106 13 1 -0.018570107 0.075875145 0.038907076 14 1 -0.058901194 -0.028216751 -0.032373762 15 1 0.008372852 0.006528348 -0.011133652 16 1 0.007515380 0.007687006 -0.015858557 ------------------------------------------------------------------- Cartesian Forces: Max 0.081613432 RMS 0.029809920 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.065519354 RMS 0.018313591 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.17647 0.00682 0.01728 0.01763 0.02061 Eigenvalues --- 0.03000 0.03101 0.03944 0.04156 0.05170 Eigenvalues --- 0.05284 0.05397 0.05657 0.06978 0.07368 Eigenvalues --- 0.07834 0.07861 0.08025 0.08224 0.08845 Eigenvalues --- 0.09427 0.10880 0.12409 0.15595 0.15995 Eigenvalues --- 0.16163 0.17667 0.31782 0.34424 0.34453 Eigenvalues --- 0.34456 0.34458 0.34460 0.34460 0.34463 Eigenvalues --- 0.34467 0.34624 0.36904 0.38976 0.39271 Eigenvalues --- 0.41699 0.515961000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 D39 D42 R10 1 0.67052 -0.48025 -0.16041 -0.15318 -0.15098 D3 D4 R5 D20 D17 1 0.15083 0.14226 -0.13833 0.13145 0.12285 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04065 0.09411 -0.05033 -0.17647 2 R2 -0.48555 -0.48025 0.00399 0.00682 3 R3 0.00310 0.00539 0.00579 0.01728 4 R4 0.00224 0.00416 -0.00654 0.01763 5 R5 -0.05180 -0.13833 0.01188 0.02061 6 R6 -0.00202 -0.01370 0.03278 0.03000 7 R7 0.51168 0.67052 0.02966 0.03101 8 R8 -0.00377 -0.00990 0.02833 0.03944 9 R9 -0.00222 -0.01513 0.02383 0.04156 10 R10 -0.04454 -0.15098 0.00410 0.05170 11 R11 -0.00365 0.00300 -0.01414 0.05284 12 R12 -0.00472 0.00240 0.00044 0.05397 13 R13 0.04147 0.11222 -0.02428 0.05657 14 R14 -0.00214 -0.01668 0.01214 0.06978 15 R15 0.00213 0.00346 0.02186 0.07368 16 R16 0.00303 0.00537 -0.01192 0.07834 17 A1 0.10422 0.11973 -0.04816 0.07861 18 A2 0.01908 0.01863 -0.02015 0.08025 19 A3 0.00092 -0.01612 0.00599 0.08224 20 A4 0.01798 0.00866 -0.02817 0.08845 21 A5 -0.02932 -0.02742 -0.00789 0.09427 22 A6 -0.04550 -0.03106 -0.01744 0.10880 23 A7 0.00159 0.05341 -0.00942 0.12409 24 A8 -0.01050 -0.02646 0.03221 0.15595 25 A9 0.00889 -0.02680 0.00134 0.15995 26 A10 -0.08975 -0.10709 0.01828 0.16163 27 A11 -0.04375 0.04884 -0.00968 0.17667 28 A12 -0.03131 0.05825 0.01165 0.31782 29 A13 0.00359 0.03160 -0.02244 0.34424 30 A14 0.01037 0.02562 -0.00120 0.34453 31 A15 0.20117 -0.02115 0.00005 0.34456 32 A16 -0.09074 -0.11533 0.00115 0.34458 33 A17 0.00043 0.01218 -0.00173 0.34460 34 A18 -0.03046 0.00494 0.00000 0.34460 35 A19 0.02820 0.03147 0.00001 0.34463 36 A20 0.03299 0.03438 0.00055 0.34467 37 A21 0.02619 0.00662 0.00011 0.34624 38 A22 0.00849 0.05339 -0.00682 0.36904 39 A23 0.00489 -0.03330 -0.02816 0.38976 40 A24 -0.01347 -0.01979 0.01333 0.39271 41 A25 0.10197 0.11377 -0.01083 0.41699 42 A26 -0.01494 -0.00908 -0.12080 0.51596 43 A27 0.02843 0.01349 0.000001000.00000 44 A28 -0.00838 -0.02857 0.000001000.00000 45 A29 -0.01302 -0.00357 0.000001000.00000 46 A30 -0.01222 -0.00259 0.000001000.00000 47 D1 0.03092 0.05484 0.000001000.00000 48 D2 0.03222 0.04626 0.000001000.00000 49 D3 0.12720 0.15083 0.000001000.00000 50 D4 0.12850 0.14226 0.000001000.00000 51 D5 0.00316 0.01500 0.000001000.00000 52 D6 0.00447 0.00642 0.000001000.00000 53 D7 -0.00301 -0.00624 0.000001000.00000 54 D8 -0.01456 0.00089 0.000001000.00000 55 D9 -0.00700 0.00168 0.000001000.00000 56 D10 -0.02920 -0.03404 0.000001000.00000 57 D11 -0.04075 -0.02690 0.000001000.00000 58 D12 -0.03319 -0.02612 0.000001000.00000 59 D13 0.02195 0.00443 0.000001000.00000 60 D14 0.01040 0.01157 0.000001000.00000 61 D15 0.01796 0.01235 0.000001000.00000 62 D16 0.06058 0.05855 0.000001000.00000 63 D17 0.28821 0.12285 0.000001000.00000 64 D18 -0.00034 0.02758 0.000001000.00000 65 D19 0.05907 0.06715 0.000001000.00000 66 D20 0.28671 0.13145 0.000001000.00000 67 D21 -0.00185 0.03619 0.000001000.00000 68 D22 0.00425 -0.00271 0.000001000.00000 69 D23 -0.00504 -0.01772 0.000001000.00000 70 D24 0.00660 0.00322 0.000001000.00000 71 D25 -0.17354 -0.02361 0.000001000.00000 72 D26 -0.18283 -0.03862 0.000001000.00000 73 D27 -0.17119 -0.01768 0.000001000.00000 74 D28 0.07464 -0.02596 0.000001000.00000 75 D29 0.06535 -0.04097 0.000001000.00000 76 D30 0.07699 -0.02003 0.000001000.00000 77 D31 -0.05618 -0.03636 0.000001000.00000 78 D32 -0.05338 -0.04386 0.000001000.00000 79 D33 -0.01287 0.00613 0.000001000.00000 80 D34 -0.01007 -0.00137 0.000001000.00000 81 D35 -0.13870 -0.09186 0.000001000.00000 82 D36 -0.13589 -0.09936 0.000001000.00000 83 D37 -0.03808 -0.07576 0.000001000.00000 84 D38 0.00188 -0.02171 0.000001000.00000 85 D39 -0.13395 -0.16041 0.000001000.00000 86 D40 -0.04048 -0.06853 0.000001000.00000 87 D41 -0.00052 -0.01449 0.000001000.00000 88 D42 -0.13634 -0.15318 0.000001000.00000 RFO step: Lambda0=1.334718133D-02 Lambda=-9.40438695D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.640 Iteration 1 RMS(Cart)= 0.05137668 RMS(Int)= 0.00217712 Iteration 2 RMS(Cart)= 0.00189870 RMS(Int)= 0.00088274 Iteration 3 RMS(Cart)= 0.00000362 RMS(Int)= 0.00088274 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00088274 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58728 -0.06120 0.00000 -0.02767 -0.02716 2.56012 R2 5.07894 0.04943 0.00000 -0.06830 -0.06857 5.01037 R3 2.05474 -0.01057 0.00000 -0.01524 -0.01524 2.03950 R4 2.05650 -0.00833 0.00000 -0.01118 -0.01118 2.04532 R5 2.67135 -0.01926 0.00000 -0.06216 -0.06152 2.60983 R6 2.03915 -0.00871 0.00000 0.00097 0.00097 2.04012 R7 4.56121 -0.00937 0.00000 0.12233 0.12261 4.68382 R8 2.06849 -0.00101 0.00000 -0.00845 -0.00845 2.06004 R9 2.07506 0.00612 0.00000 0.00087 0.00087 2.07593 R10 2.70246 -0.01773 0.00000 -0.06921 -0.06987 2.63260 R11 2.05821 -0.00846 0.00000 -0.01179 -0.01179 2.04642 R12 2.05734 -0.01015 0.00000 -0.01533 -0.01533 2.04202 R13 2.61836 -0.06552 0.00000 -0.03579 -0.03625 2.58212 R14 2.03778 -0.00941 0.00000 -0.00032 -0.00032 2.03746 R15 2.05523 -0.00952 0.00000 -0.01313 -0.01313 2.04210 R16 2.05392 -0.01118 0.00000 -0.01591 -0.01591 2.03801 A1 1.40673 0.00510 0.00000 0.04642 0.04848 1.45522 A2 2.20724 -0.00752 0.00000 -0.02035 -0.02069 2.18654 A3 2.12524 -0.00038 0.00000 -0.00792 -0.00774 2.11750 A4 1.73119 0.00659 0.00000 -0.00060 -0.00142 1.72977 A5 1.83944 -0.02044 0.00000 -0.04723 -0.04721 1.79223 A6 1.91918 0.00937 0.00000 0.02569 0.02567 1.94486 A7 2.23637 0.00441 0.00000 -0.02909 -0.03025 2.20612 A8 2.02052 -0.00183 0.00000 0.02127 0.02100 2.04151 A9 2.02613 -0.00284 0.00000 0.00677 0.00659 2.03272 A10 1.54467 0.02557 0.00000 0.01877 0.01868 1.56335 A11 2.45246 -0.02621 0.00000 -0.06271 -0.06413 2.38832 A12 2.16810 -0.02330 0.00000 -0.04987 -0.05032 2.11779 A13 2.11276 -0.00557 0.00000 -0.02132 -0.02595 2.08681 A14 1.91972 -0.03244 0.00000 -0.06641 -0.06789 1.85184 A15 1.27231 0.04796 0.00000 0.17045 0.17313 1.44544 A16 1.49333 0.01781 0.00000 0.00459 0.00634 1.49968 A17 1.97620 -0.02312 0.00000 -0.05092 -0.05153 1.92467 A18 1.92093 -0.00109 0.00000 -0.02999 -0.03071 1.89022 A19 2.04502 -0.00310 0.00000 0.01248 0.01175 2.05676 A20 2.08088 -0.00480 0.00000 0.00387 0.00307 2.08395 A21 1.90881 0.01115 0.00000 0.03652 0.03532 1.94413 A22 2.22626 0.00540 0.00000 -0.01697 -0.01735 2.20892 A23 2.02473 -0.00367 0.00000 0.00010 -0.00021 2.02453 A24 2.03135 -0.00221 0.00000 0.01500 0.01464 2.04599 A25 1.42747 0.01042 0.00000 0.05083 0.05102 1.47849 A26 1.80505 -0.02002 0.00000 -0.03633 -0.03617 1.76888 A27 1.73724 0.00448 0.00000 -0.00487 -0.00524 1.73200 A28 2.09269 -0.00080 0.00000 -0.00563 -0.00491 2.08778 A29 2.12160 -0.00077 0.00000 -0.00180 -0.00229 2.11931 A30 2.03251 0.00287 0.00000 0.00433 0.00402 2.03653 D1 1.75484 -0.03465 0.00000 -0.07189 -0.07041 1.68444 D2 -1.36580 -0.01884 0.00000 -0.00833 -0.00725 -1.37305 D3 -2.87852 -0.02190 0.00000 -0.03664 -0.03610 -2.91462 D4 0.28402 -0.00610 0.00000 0.02692 0.02705 0.31108 D5 -0.03155 -0.01365 0.00000 -0.04432 -0.04411 -0.07566 D6 3.13099 0.00215 0.00000 0.01923 0.01904 -3.13315 D7 -0.00810 -0.00292 0.00000 -0.00869 -0.00817 -0.01627 D8 -2.08342 -0.00477 0.00000 -0.01390 -0.01309 -2.09651 D9 2.10016 -0.00286 0.00000 -0.00462 -0.00407 2.09609 D10 -2.20190 0.00490 0.00000 0.00823 0.00801 -2.19389 D11 2.00597 0.00305 0.00000 0.00301 0.00308 2.00905 D12 -0.09363 0.00495 0.00000 0.01230 0.01210 -0.08153 D13 2.09545 -0.00157 0.00000 -0.00519 -0.00536 2.09009 D14 0.02013 -0.00342 0.00000 -0.01040 -0.01028 0.00985 D15 -2.07947 -0.00151 0.00000 -0.00112 -0.00126 -2.08073 D16 -1.80673 0.02769 0.00000 0.08225 0.08231 -1.72442 D17 2.01138 0.02947 0.00000 0.18455 0.18223 2.19360 D18 0.17106 0.00001 0.00000 0.00053 0.00127 0.17232 D19 1.31386 0.01186 0.00000 0.01867 0.01958 1.33344 D20 -1.15122 0.01363 0.00000 0.12096 0.11950 -1.03172 D21 -2.99154 -0.01582 0.00000 -0.06305 -0.06146 -3.05300 D22 -0.01673 -0.00152 0.00000 0.00597 0.00630 -0.01043 D23 2.03783 -0.00020 0.00000 0.01468 0.01508 2.05290 D24 -2.10306 -0.00294 0.00000 0.00363 0.00420 -2.09887 D25 2.64157 -0.01762 0.00000 -0.09410 -0.09407 2.54751 D26 -1.58706 -0.01630 0.00000 -0.08539 -0.08529 -1.67235 D27 0.55524 -0.01904 0.00000 -0.09644 -0.09617 0.45907 D28 -2.21756 0.02039 0.00000 0.06767 0.06683 -2.15074 D29 -0.16301 0.02171 0.00000 0.07638 0.07561 -0.08741 D30 1.97929 0.01897 0.00000 0.06533 0.06472 2.04401 D31 1.80768 -0.02525 0.00000 -0.07307 -0.07290 1.73478 D32 -1.28800 -0.01208 0.00000 -0.02240 -0.02265 -1.31066 D33 -0.17987 -0.00800 0.00000 -0.01958 -0.01934 -0.19921 D34 3.00763 0.00517 0.00000 0.03109 0.03091 3.03853 D35 -2.54626 -0.01699 0.00000 -0.10455 -0.10433 -2.65059 D36 0.64124 -0.00382 0.00000 -0.05388 -0.05409 0.58715 D37 -1.76229 0.03165 0.00000 0.05251 0.05206 -1.71022 D38 -0.00283 0.01439 0.00000 0.03914 0.03902 0.03619 D39 2.84209 0.02003 0.00000 0.02749 0.02735 2.86943 D40 1.33325 0.01840 0.00000 0.00133 0.00092 1.33417 D41 3.09271 0.00114 0.00000 -0.01203 -0.01212 3.08059 D42 -0.34556 0.00679 0.00000 -0.02369 -0.02379 -0.36936 Item Value Threshold Converged? Maximum Force 0.065519 0.000450 NO RMS Force 0.018314 0.000300 NO Maximum Displacement 0.199648 0.001800 NO RMS Displacement 0.051670 0.001200 NO Predicted change in Energy=-4.408723D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.767604 0.779620 -2.643862 2 6 0 -0.133833 1.196319 -1.521338 3 6 0 0.772355 0.469787 -0.774137 4 6 0 -1.035654 -0.112694 0.818071 5 6 0 -1.864593 0.655828 0.003829 6 6 0 -2.723122 0.191924 -0.952603 7 1 0 -1.314582 1.415220 -3.323292 8 1 0 -0.416178 2.161816 -1.129421 9 1 0 -1.749189 1.724617 0.086550 10 1 0 -2.825447 -0.872649 -1.107456 11 1 0 -3.500092 0.817800 -1.362113 12 1 0 -0.544948 -0.179867 -3.092485 13 1 0 1.789742 0.605047 -0.406704 14 1 0 1.177583 -0.484478 -1.137387 15 1 0 -1.192636 -1.184086 0.832032 16 1 0 -0.759990 0.257997 1.794940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354757 0.000000 3 C 2.441996 1.381063 0.000000 4 C 3.585116 2.828362 2.478570 0.000000 5 C 2.868619 2.369344 2.755601 1.393110 0.000000 6 C 2.651376 2.834905 3.511043 2.464879 1.366398 7 H 1.079257 2.165438 3.427439 4.423031 3.456720 8 H 2.080263 1.079583 2.098046 3.057756 2.377006 9 H 3.051504 2.339610 2.945091 2.102372 1.078179 10 H 3.053728 3.420046 3.854532 2.736521 2.120009 11 H 3.018414 3.391213 4.326734 3.419426 2.137028 12 H 1.082338 2.128711 2.744463 3.941797 3.467998 13 H 3.402260 2.300468 1.090128 3.161976 3.677673 14 H 2.766074 2.166174 1.098536 2.976653 3.443473 15 H 4.014802 3.510804 3.029235 1.082921 2.126671 16 H 4.469352 3.502887 2.998848 1.080590 2.141611 6 7 8 9 10 6 C 0.000000 7 H 3.016720 0.000000 8 H 3.038706 2.485478 0.000000 9 H 2.092256 3.451323 1.856515 0.000000 10 H 1.080632 3.525193 3.874666 3.054468 0.000000 11 H 1.078471 2.996596 3.372099 2.446753 1.837828 12 H 3.075998 1.786032 3.058379 3.896604 3.101768 13 H 4.564496 4.335861 2.794983 3.744432 4.896388 14 H 3.963227 3.820722 3.089175 3.865762 4.021918 15 H 2.724099 4.902854 3.955407 3.053858 2.554345 16 H 3.377462 5.276649 3.506368 2.459286 3.737429 11 12 13 14 15 11 H 0.000000 12 H 3.566847 0.000000 13 H 5.379629 3.644213 0.000000 14 H 4.860768 2.623416 1.447653 0.000000 15 H 3.761139 4.102413 3.691888 3.160064 0.000000 16 H 4.217643 4.911710 3.386563 3.592214 1.787170 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 -1.393932 -1.153841 -0.197868 2 6 0 -1.181118 0.020574 0.443089 3 6 0 -1.157707 1.275820 -0.132362 4 6 0 1.319002 1.189772 -0.174979 5 6 0 1.186617 -0.063364 0.419058 6 6 0 1.254687 -1.274007 -0.210824 7 1 0 -1.605399 -2.096821 0.282618 8 1 0 -0.933896 -0.032240 1.492656 9 1 0 0.922107 -0.065318 1.464286 10 1 0 1.460584 -1.313709 -1.270917 11 1 0 1.389151 -2.189422 0.343282 12 1 0 -1.638387 -1.183414 -1.251823 13 1 0 -1.660167 2.230854 0.021986 14 1 0 -1.475029 1.433698 -1.172152 15 1 0 1.678389 1.230222 -1.195725 16 1 0 1.697358 2.016430 0.409109 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4333692 3.3360680 2.1801131 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 223.3661838126 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.44D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Chair+Boat Transition Structures\Exercise (e)\QST2_Trial2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999969 0.004201 0.001411 0.006560 Ang= 0.91 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=4723945. 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) = -231.499039656 A.U. after 13 cycles NFock= 13 Conv=0.59D-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 0.014491070 -0.008240207 -0.001057950 2 6 0.025657311 0.033544707 -0.048287934 3 6 0.034314046 -0.075177432 0.011249490 4 6 0.015574161 -0.004189328 -0.010957873 5 6 -0.055192518 -0.006584559 0.011964663 6 6 0.009817586 -0.000934391 0.027092107 7 1 -0.005244970 0.003615570 0.015576633 8 1 0.011354325 0.001611789 -0.010680007 9 1 -0.012464472 -0.005165528 0.009817984 10 1 -0.000024203 0.004718163 -0.000863620 11 1 0.011069158 0.000663273 -0.006371632 12 1 0.000567768 0.001610745 0.008261376 13 1 -0.021880642 0.056993226 0.031376448 14 1 -0.045037170 -0.012080805 -0.018813420 15 1 0.007357818 0.003434639 -0.007775306 16 1 0.009640732 0.006180139 -0.010530960 ------------------------------------------------------------------- Cartesian Forces: Max 0.075177432 RMS 0.022577268 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.036231589 RMS 0.011963583 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 --- -0.06716 -0.02911 0.00659 0.01744 0.01854 Eigenvalues --- 0.02261 0.03166 0.03651 0.04300 0.05269 Eigenvalues --- 0.05355 0.05552 0.05795 0.06445 0.07063 Eigenvalues --- 0.07397 0.07849 0.07962 0.08080 0.08336 Eigenvalues --- 0.09218 0.10423 0.12315 0.15291 0.15936 Eigenvalues --- 0.16054 0.17577 0.31538 0.34402 0.34430 Eigenvalues --- 0.34455 0.34457 0.34460 0.34462 0.34462 Eigenvalues --- 0.34463 0.34624 0.37210 0.37932 0.39394 Eigenvalues --- 0.41387 0.510751000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 D17 D20 A15 1 0.50250 -0.49040 0.28727 0.28426 0.20659 D26 D25 D27 D35 D42 1 -0.17854 -0.17090 -0.16908 -0.14250 -0.14082 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04314 0.04314 0.00395 -0.06716 2 R2 -0.49040 -0.49040 -0.04204 -0.02911 3 R3 0.00300 0.00300 0.00101 0.00659 4 R4 0.00223 0.00223 0.00082 0.01744 5 R5 -0.05061 -0.05061 0.00308 0.01854 6 R6 -0.00077 -0.00077 0.00525 0.02261 7 R7 0.50250 0.50250 -0.00210 0.03166 8 R8 -0.00406 -0.00406 0.00296 0.03651 9 R9 -0.00257 -0.00257 -0.00035 0.04300 10 R10 -0.04649 -0.04649 0.00506 0.05269 11 R11 -0.00356 -0.00356 -0.00130 0.05355 12 R12 -0.00467 -0.00467 -0.00137 0.05552 13 R13 0.04194 0.04194 -0.00482 0.05795 14 R14 -0.00085 -0.00085 -0.00500 0.06445 15 R15 0.00212 0.00212 -0.00191 0.07063 16 R16 0.00295 0.00295 0.00778 0.07397 17 A1 0.10371 0.10371 0.00019 0.07849 18 A2 0.01659 0.01659 -0.00129 0.07962 19 A3 0.00147 0.00147 0.00001 0.08080 20 A4 0.01892 0.01892 0.00162 0.08336 21 A5 -0.02521 -0.02521 0.00019 0.09218 22 A6 -0.04584 -0.04584 -0.00310 0.10423 23 A7 -0.00327 -0.00327 -0.00342 0.12315 24 A8 -0.00714 -0.00714 -0.01174 0.15291 25 A9 0.01022 0.01022 0.00100 0.15936 26 A10 -0.09541 -0.09541 0.00292 0.16054 27 A11 -0.04400 -0.04400 -0.00134 0.17577 28 A12 -0.03110 -0.03110 0.00689 0.31538 29 A13 -0.02013 -0.02013 -0.00428 0.34402 30 A14 0.00362 0.00362 0.00316 0.34430 31 A15 0.20659 0.20659 -0.00002 0.34455 32 A16 -0.09066 -0.09066 -0.00028 0.34457 33 A17 -0.00283 -0.00283 -0.00034 0.34460 34 A18 -0.03499 -0.03499 -0.00011 0.34462 35 A19 0.02539 0.02539 -0.00087 0.34462 36 A20 0.03092 0.03092 -0.00083 0.34463 37 A21 0.02734 0.02734 0.00006 0.34624 38 A22 0.00546 0.00546 0.00186 0.37210 39 A23 0.00589 0.00589 -0.00578 0.37932 40 A24 -0.01152 -0.01152 0.00808 0.39394 41 A25 0.09897 0.09897 0.00415 0.41387 42 A26 -0.00717 -0.00717 -0.02850 0.51075 43 A27 0.03038 0.03038 0.000001000.00000 44 A28 -0.00757 -0.00757 0.000001000.00000 45 A29 -0.01567 -0.01567 0.000001000.00000 46 A30 -0.01376 -0.01376 0.000001000.00000 47 D1 0.03783 0.03783 0.000001000.00000 48 D2 0.04013 0.04013 0.000001000.00000 49 D3 0.13290 0.13290 0.000001000.00000 50 D4 0.13520 0.13520 0.000001000.00000 51 D5 0.00539 0.00539 0.000001000.00000 52 D6 0.00768 0.00768 0.000001000.00000 53 D7 -0.00171 -0.00171 0.000001000.00000 54 D8 -0.01157 -0.01157 0.000001000.00000 55 D9 -0.00462 -0.00462 0.000001000.00000 56 D10 -0.02983 -0.02983 0.000001000.00000 57 D11 -0.03969 -0.03969 0.000001000.00000 58 D12 -0.03274 -0.03274 0.000001000.00000 59 D13 0.01984 0.01984 0.000001000.00000 60 D14 0.00998 0.00998 0.000001000.00000 61 D15 0.01693 0.01693 0.000001000.00000 62 D16 0.05897 0.05897 0.000001000.00000 63 D17 0.28727 0.28727 0.000001000.00000 64 D18 -0.00398 -0.00398 0.000001000.00000 65 D19 0.05595 0.05595 0.000001000.00000 66 D20 0.28426 0.28426 0.000001000.00000 67 D21 -0.00700 -0.00700 0.000001000.00000 68 D22 0.00606 0.00606 0.000001000.00000 69 D23 -0.00159 -0.00159 0.000001000.00000 70 D24 0.00788 0.00788 0.000001000.00000 71 D25 -0.17090 -0.17090 0.000001000.00000 72 D26 -0.17854 -0.17854 0.000001000.00000 73 D27 -0.16908 -0.16908 0.000001000.00000 74 D28 0.07050 0.07050 0.000001000.00000 75 D29 0.06286 0.06286 0.000001000.00000 76 D30 0.07232 0.07232 0.000001000.00000 77 D31 -0.05397 -0.05397 0.000001000.00000 78 D32 -0.05118 -0.05118 0.000001000.00000 79 D33 -0.00513 -0.00513 0.000001000.00000 80 D34 -0.00234 -0.00234 0.000001000.00000 81 D35 -0.14250 -0.14250 0.000001000.00000 82 D36 -0.13971 -0.13971 0.000001000.00000 83 D37 -0.04328 -0.04328 0.000001000.00000 84 D38 0.00394 0.00394 0.000001000.00000 85 D39 -0.13886 -0.13886 0.000001000.00000 86 D40 -0.04524 -0.04524 0.000001000.00000 87 D41 0.00198 0.00198 0.000001000.00000 88 D42 -0.14082 -0.14082 0.000001000.00000 RFO step: Lambda0=2.312387315D-04 Lambda=-6.06059675D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.421 Iteration 1 RMS(Cart)= 0.05104304 RMS(Int)= 0.00210734 Iteration 2 RMS(Cart)= 0.00202545 RMS(Int)= 0.00069348 Iteration 3 RMS(Cart)= 0.00000476 RMS(Int)= 0.00069347 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00069347 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56012 -0.02699 0.00000 -0.01641 -0.01604 2.54408 R2 5.01037 0.02879 0.00000 0.08090 0.08054 5.09092 R3 2.03950 -0.00502 0.00000 -0.00538 -0.00538 2.03412 R4 2.04532 -0.00474 0.00000 -0.00518 -0.00518 2.04014 R5 2.60983 0.00453 0.00000 0.03556 0.03594 2.64577 R6 2.04012 -0.00541 0.00000 0.00663 0.00663 2.04675 R7 4.68382 -0.01005 0.00000 -0.17756 -0.17719 4.50663 R8 2.06004 -0.00277 0.00000 -0.00549 -0.00549 2.05455 R9 2.07593 0.00010 0.00000 -0.00269 -0.00269 2.07324 R10 2.63260 0.00296 0.00000 0.03154 0.03117 2.66376 R11 2.04642 -0.00456 0.00000 -0.00487 -0.00487 2.04155 R12 2.04202 -0.00494 0.00000 -0.00516 -0.00516 2.03686 R13 2.58212 -0.03001 0.00000 -0.02691 -0.02721 2.55491 R14 2.03746 -0.00570 0.00000 0.00726 0.00726 2.04472 R15 2.04210 -0.00452 0.00000 -0.00408 -0.00408 2.03802 R16 2.03801 -0.00517 0.00000 -0.00522 -0.00522 2.03279 A1 1.45522 0.00586 0.00000 0.00066 0.00279 1.45801 A2 2.18654 -0.00573 0.00000 -0.01689 -0.01709 2.16945 A3 2.11750 -0.00042 0.00000 0.00052 0.00014 2.11764 A4 1.72977 0.00361 0.00000 -0.00949 -0.01038 1.71939 A5 1.79223 -0.01584 0.00000 -0.02339 -0.02427 1.76796 A6 1.94486 0.00733 0.00000 0.02414 0.02418 1.96904 A7 2.20612 -0.00012 0.00000 -0.04589 -0.04598 2.16013 A8 2.04151 -0.00148 0.00000 0.01960 0.01931 2.06082 A9 2.03272 0.00076 0.00000 0.02328 0.02285 2.05557 A10 1.56335 0.01725 0.00000 0.04609 0.04638 1.60972 A11 2.38832 -0.01863 0.00000 -0.06876 -0.06989 2.31844 A12 2.11779 -0.01427 0.00000 -0.04554 -0.04474 2.07304 A13 2.08681 -0.00615 0.00000 -0.04689 -0.05034 2.03648 A14 1.85184 -0.02372 0.00000 -0.04772 -0.04698 1.80486 A15 1.44544 0.03623 0.00000 0.14563 0.14726 1.59269 A16 1.49968 0.01330 0.00000 0.05170 0.05293 1.55260 A17 1.92467 -0.01807 0.00000 -0.04429 -0.04454 1.88012 A18 1.89022 -0.00285 0.00000 -0.03486 -0.03617 1.85405 A19 2.05676 -0.00123 0.00000 0.00249 0.00308 2.05985 A20 2.08395 -0.00232 0.00000 -0.00399 -0.00364 2.08031 A21 1.94413 0.00785 0.00000 0.01878 0.01760 1.96173 A22 2.20892 0.00236 0.00000 -0.03205 -0.03251 2.17640 A23 2.02453 -0.00099 0.00000 0.01749 0.01738 2.04191 A24 2.04599 -0.00214 0.00000 0.01177 0.01182 2.05780 A25 1.47849 0.00779 0.00000 -0.00430 -0.00320 1.47529 A26 1.76888 -0.01419 0.00000 -0.01831 -0.01894 1.74995 A27 1.73200 0.00189 0.00000 -0.01186 -0.01199 1.72002 A28 2.08778 0.00004 0.00000 0.01123 0.01096 2.09875 A29 2.11931 -0.00036 0.00000 -0.00050 -0.00078 2.11853 A30 2.03653 0.00157 0.00000 -0.00021 -0.00046 2.03607 D1 1.68444 -0.02570 0.00000 -0.06854 -0.06839 1.61605 D2 -1.37305 -0.01336 0.00000 -0.02531 -0.02574 -1.39879 D3 -2.91462 -0.01697 0.00000 -0.07910 -0.07843 -2.99306 D4 0.31108 -0.00463 0.00000 -0.03587 -0.03579 0.27528 D5 -0.07566 -0.01066 0.00000 -0.04155 -0.04164 -0.11731 D6 -3.13315 0.00168 0.00000 0.00167 0.00100 -3.13215 D7 -0.01627 -0.00206 0.00000 -0.00022 -0.00018 -0.01645 D8 -2.09651 -0.00340 0.00000 -0.01080 -0.01082 -2.10733 D9 2.09609 -0.00140 0.00000 -0.00119 -0.00118 2.09490 D10 -2.19389 0.00318 0.00000 0.01653 0.01648 -2.17741 D11 2.00905 0.00184 0.00000 0.00596 0.00584 2.01489 D12 -0.08153 0.00384 0.00000 0.01557 0.01547 -0.06606 D13 2.09009 -0.00134 0.00000 0.00046 0.00064 2.09073 D14 0.00985 -0.00268 0.00000 -0.01011 -0.01000 -0.00015 D15 -2.08073 -0.00068 0.00000 -0.00050 -0.00036 -2.08110 D16 -1.72442 0.02081 0.00000 0.03637 0.03571 -1.68871 D17 2.19360 0.02589 0.00000 0.12558 0.12391 2.31751 D18 0.17232 0.00087 0.00000 0.00020 0.00002 0.17235 D19 1.33344 0.00843 0.00000 -0.00680 -0.00695 1.32648 D20 -1.03172 0.01351 0.00000 0.08241 0.08125 -0.95047 D21 -3.05300 -0.01151 0.00000 -0.04297 -0.04264 -3.09564 D22 -0.01043 0.00045 0.00000 0.01281 0.01287 0.00245 D23 2.05290 0.00207 0.00000 0.02999 0.02952 2.08242 D24 -2.09887 -0.00132 0.00000 0.00316 0.00370 -2.09517 D25 2.54751 -0.01379 0.00000 -0.07803 -0.07786 2.46965 D26 -1.67235 -0.01216 0.00000 -0.06085 -0.06121 -1.73356 D27 0.45907 -0.01555 0.00000 -0.08768 -0.08704 0.37203 D28 -2.15074 0.01386 0.00000 0.05370 0.05352 -2.09721 D29 -0.08741 0.01548 0.00000 0.07088 0.07017 -0.01724 D30 2.04401 0.01209 0.00000 0.04406 0.04434 2.08835 D31 1.73478 -0.01898 0.00000 -0.04472 -0.04365 1.69113 D32 -1.31066 -0.00901 0.00000 -0.01016 -0.00927 -1.31993 D33 -0.19921 -0.00542 0.00000 -0.02246 -0.02229 -0.22150 D34 3.03853 0.00455 0.00000 0.01210 0.01209 3.05063 D35 -2.65059 -0.01494 0.00000 -0.05589 -0.05544 -2.70603 D36 0.58715 -0.00498 0.00000 -0.02133 -0.02106 0.56609 D37 -1.71022 0.02270 0.00000 0.06722 0.06759 -1.64263 D38 0.03619 0.01075 0.00000 0.04382 0.04392 0.08011 D39 2.86943 0.01578 0.00000 0.08372 0.08355 2.95298 D40 1.33417 0.01269 0.00000 0.03252 0.03317 1.36734 D41 3.08059 0.00073 0.00000 0.00912 0.00949 3.09008 D42 -0.36936 0.00576 0.00000 0.04901 0.04913 -0.32023 Item Value Threshold Converged? Maximum Force 0.036232 0.000450 NO RMS Force 0.011964 0.000300 NO Maximum Displacement 0.232516 0.001800 NO RMS Displacement 0.051537 0.001200 NO Predicted change in Energy=-4.225549D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.739081 0.781765 -2.643968 2 6 0 -0.119828 1.224830 -1.533717 3 6 0 0.738510 0.439021 -0.755268 4 6 0 -1.002893 -0.108081 0.779491 5 6 0 -1.889741 0.674068 0.012208 6 6 0 -2.729235 0.186284 -0.928651 7 1 0 -1.293951 1.408934 -3.320307 8 1 0 -0.386763 2.204903 -1.157829 9 1 0 -1.804262 1.748576 0.106504 10 1 0 -2.808024 -0.877507 -1.087537 11 1 0 -3.501528 0.797407 -1.361362 12 1 0 -0.519719 -0.190388 -3.059090 13 1 0 1.723948 0.617572 -0.332087 14 1 0 1.054541 -0.538410 -1.140506 15 1 0 -1.129409 -1.180886 0.764538 16 1 0 -0.680753 0.254115 1.742205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346268 0.000000 3 C 2.422382 1.400079 0.000000 4 C 3.547041 2.812008 2.384804 0.000000 5 C 2.896703 2.413673 2.748085 1.409603 0.000000 6 C 2.693998 2.872924 3.481263 2.446356 1.351998 7 H 1.076409 2.145778 3.413364 4.381141 3.464196 8 H 2.087597 1.083092 2.132284 3.079403 2.443642 9 H 3.103938 2.408725 2.987185 2.131263 1.082019 10 H 3.075092 3.441700 3.797572 2.708563 2.111887 11 H 3.045725 3.412960 4.298105 3.412673 2.121264 12 H 1.079596 2.118848 2.699424 3.869746 3.472335 13 H 3.382050 2.283021 1.087222 3.032794 3.630493 14 H 2.687069 2.154709 1.097112 2.846860 3.386392 15 H 3.952502 3.476881 2.902246 1.080343 2.141252 16 H 4.418182 3.462455 2.878519 1.077858 2.151954 6 7 8 9 10 6 C 0.000000 7 H 3.045478 0.000000 8 H 3.100730 2.476463 0.000000 9 H 2.089947 3.481208 1.953479 0.000000 10 H 1.078473 3.536311 3.920294 3.054437 0.000000 11 H 1.075707 3.014105 3.424067 2.437225 1.833375 12 H 3.092348 1.795968 3.061028 3.928182 3.097659 13 H 4.513617 4.320119 2.767051 3.730925 4.831639 14 H 3.858371 3.749546 3.098939 3.867570 3.877784 15 H 2.701016 4.839443 3.963658 3.077366 2.517930 16 H 3.366654 5.228638 3.507450 2.484191 3.716624 11 12 13 14 15 11 H 0.000000 12 H 3.570603 0.000000 13 H 5.328916 3.622621 0.000000 14 H 4.752994 2.506068 1.561391 0.000000 15 H 3.749673 3.996616 3.546644 2.968435 0.000000 16 H 4.228956 4.824515 3.196463 3.456786 1.793419 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 -1.407226 -1.140729 -0.208619 2 6 0 -1.204887 0.007708 0.464129 3 6 0 -1.119738 1.263781 -0.148451 4 6 0 1.263867 1.192855 -0.174679 5 6 0 1.207242 -0.074884 0.439010 6 6 0 1.284409 -1.253000 -0.219768 7 1 0 -1.604411 -2.090454 0.258068 8 1 0 -0.982981 -0.053788 1.522460 9 1 0 0.969761 -0.099466 1.494360 10 1 0 1.471632 -1.270395 -1.281723 11 1 0 1.407884 -2.182531 0.307368 12 1 0 -1.623290 -1.141126 -1.266373 13 1 0 -1.577154 2.225503 0.070439 14 1 0 -1.383353 1.352786 -1.209696 15 1 0 1.583082 1.243913 -1.205520 16 1 0 1.596834 2.041167 0.400889 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4620892 3.3400003 2.2060582 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 223.6896042069 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.48D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Chair+Boat Transition Structures\Exercise (e)\QST2_Trial2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.002669 0.000762 -0.002428 Ang= -0.42 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=4723990. 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) = -231.535694300 A.U. after 13 cycles NFock= 13 Conv=0.41D-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 0.017631952 0.001463188 -0.002671036 2 6 0.020029359 0.022403709 -0.042252243 3 6 0.012989404 -0.067003236 0.022916254 4 6 0.032071745 0.005394107 -0.020040833 5 6 -0.045889438 -0.009119543 0.008989098 6 6 0.000954872 0.001384802 0.026917297 7 1 -0.005873520 0.002557274 0.011495583 8 1 0.011188711 -0.002290379 -0.009272774 9 1 -0.009386303 -0.008059490 0.008691972 10 1 0.000535865 0.003288186 -0.001263566 11 1 0.008544852 0.001093469 -0.006950423 12 1 -0.000542437 0.000818277 0.006542804 13 1 -0.020784737 0.041208363 0.020930005 14 1 -0.031656160 -0.001047603 -0.010746876 15 1 0.004519435 0.003212549 -0.006271306 16 1 0.005666399 0.004696324 -0.007013957 ------------------------------------------------------------------- Cartesian Forces: Max 0.067003236 RMS 0.018987866 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028027178 RMS 0.010199391 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 --- -0.08571 0.00617 0.01135 0.01755 0.01966 Eigenvalues --- 0.02399 0.03283 0.04313 0.04460 0.05399 Eigenvalues --- 0.05771 0.05865 0.06303 0.07082 0.07311 Eigenvalues --- 0.07338 0.07987 0.08056 0.08530 0.08795 Eigenvalues --- 0.09416 0.10374 0.12434 0.15774 0.15868 Eigenvalues --- 0.16533 0.17512 0.31718 0.34404 0.34456 Eigenvalues --- 0.34457 0.34459 0.34461 0.34463 0.34463 Eigenvalues --- 0.34623 0.34691 0.37271 0.38942 0.39564 Eigenvalues --- 0.41626 0.512771000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 D17 D20 D35 1 0.68318 -0.47128 0.18475 0.17675 -0.14298 D36 A1 R10 A25 R13 1 -0.14110 0.13467 -0.12690 0.12129 0.11987 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04297 0.11122 -0.03093 -0.08571 2 R2 -0.48788 -0.47128 -0.01537 0.00617 3 R3 0.00270 0.00147 -0.04605 0.01135 4 R4 0.00195 0.00108 -0.00172 0.01755 5 R5 -0.04770 -0.11111 0.01420 0.01966 6 R6 -0.00061 0.00081 0.02182 0.02399 7 R7 0.49788 0.68318 -0.00443 0.03283 8 R8 -0.00430 -0.01190 0.01057 0.04313 9 R9 -0.00263 -0.00984 0.01311 0.04460 10 R10 -0.04734 -0.12690 0.00405 0.05399 11 R11 -0.00383 0.00241 0.00060 0.05771 12 R12 -0.00497 -0.00017 -0.00989 0.05865 13 R13 0.03985 0.11987 -0.01660 0.06303 14 R14 -0.00069 -0.00292 -0.01133 0.07082 15 R15 0.00187 0.00250 0.01135 0.07311 16 R16 0.00264 0.00162 0.01466 0.07338 17 A1 0.10560 0.13467 -0.00428 0.07987 18 A2 0.01744 -0.00014 0.00237 0.08056 19 A3 0.00247 -0.01689 -0.00875 0.08530 20 A4 0.01697 -0.01130 -0.02023 0.08795 21 A5 -0.02457 -0.03417 0.00852 0.09416 22 A6 -0.04452 -0.00717 0.00906 0.10374 23 A7 -0.00506 0.00717 -0.00549 0.12434 24 A8 -0.00638 -0.01678 0.00991 0.15774 25 A9 0.01107 0.00888 0.00347 0.15868 26 A10 -0.09583 -0.09611 0.01942 0.16533 27 A11 -0.05475 0.02558 -0.00241 0.17512 28 A12 -0.03423 0.04135 0.01142 0.31718 29 A13 -0.03592 0.00931 -0.00852 0.34404 30 A14 -0.00175 -0.02391 -0.00010 0.34456 31 A15 0.21986 0.03608 -0.00042 0.34457 32 A16 -0.08501 -0.10252 -0.00050 0.34459 33 A17 -0.00613 -0.02068 0.00050 0.34461 34 A18 -0.03691 -0.01650 -0.00006 0.34463 35 A19 0.02312 0.04241 0.00002 0.34463 36 A20 0.03006 0.04153 -0.00018 0.34623 37 A21 0.02686 0.00580 0.00073 0.34691 38 A22 0.00390 0.01907 0.00435 0.37271 39 A23 0.00663 -0.00374 -0.01277 0.38942 40 A24 -0.01093 -0.01540 0.01144 0.39564 41 A25 0.09699 0.12129 -0.00957 0.41626 42 A26 -0.00795 -0.01151 -0.04689 0.51277 43 A27 0.02969 -0.01486 0.000001000.00000 44 A28 -0.00433 -0.02258 0.000001000.00000 45 A29 -0.01441 -0.00119 0.000001000.00000 46 A30 -0.01261 -0.00163 0.000001000.00000 47 D1 0.03942 0.02300 0.000001000.00000 48 D2 0.04214 0.02929 0.000001000.00000 49 D3 0.13040 0.10011 0.000001000.00000 50 D4 0.13312 0.10639 0.000001000.00000 51 D5 0.00504 -0.01781 0.000001000.00000 52 D6 0.00777 -0.01153 0.000001000.00000 53 D7 -0.00029 -0.00832 0.000001000.00000 54 D8 -0.01087 -0.00410 0.000001000.00000 55 D9 -0.00408 0.00510 0.000001000.00000 56 D10 -0.02834 -0.02263 0.000001000.00000 57 D11 -0.03891 -0.01842 0.000001000.00000 58 D12 -0.03212 -0.00922 0.000001000.00000 59 D13 0.01997 -0.00287 0.000001000.00000 60 D14 0.00940 0.00135 0.000001000.00000 61 D15 0.01619 0.01055 0.000001000.00000 62 D16 0.06407 0.10090 0.000001000.00000 63 D17 0.28770 0.18475 0.000001000.00000 64 D18 -0.00100 0.02545 0.000001000.00000 65 D19 0.06018 0.09290 0.000001000.00000 66 D20 0.28381 0.17675 0.000001000.00000 67 D21 -0.00490 0.01745 0.000001000.00000 68 D22 0.00642 0.00273 0.000001000.00000 69 D23 -0.00026 0.00800 0.000001000.00000 70 D24 0.00799 -0.00507 0.000001000.00000 71 D25 -0.17221 -0.03921 0.000001000.00000 72 D26 -0.17888 -0.03394 0.000001000.00000 73 D27 -0.17063 -0.04702 0.000001000.00000 74 D28 0.07114 -0.00731 0.000001000.00000 75 D29 0.06446 -0.00204 0.000001000.00000 76 D30 0.07271 -0.01512 0.000001000.00000 77 D31 -0.05753 -0.07102 0.000001000.00000 78 D32 -0.05307 -0.06914 0.000001000.00000 79 D33 -0.00698 0.00271 0.000001000.00000 80 D34 -0.00251 0.00459 0.000001000.00000 81 D35 -0.14480 -0.14298 0.000001000.00000 82 D36 -0.14033 -0.14110 0.000001000.00000 83 D37 -0.04150 -0.04703 0.000001000.00000 84 D38 0.00512 0.00960 0.000001000.00000 85 D39 -0.13513 -0.10277 0.000001000.00000 86 D40 -0.04480 -0.04809 0.000001000.00000 87 D41 0.00183 0.00853 0.000001000.00000 88 D42 -0.13842 -0.10384 0.000001000.00000 RFO step: Lambda0=9.996127571D-03 Lambda=-6.19551418D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.616 Iteration 1 RMS(Cart)= 0.05780533 RMS(Int)= 0.00461359 Iteration 2 RMS(Cart)= 0.00444383 RMS(Int)= 0.00111021 Iteration 3 RMS(Cart)= 0.00002969 RMS(Int)= 0.00110976 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00110976 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54408 -0.02305 0.00000 0.01305 0.01368 2.55775 R2 5.09092 0.02803 0.00000 -0.12739 -0.12797 4.96294 R3 2.03412 -0.00271 0.00000 -0.00256 -0.00256 2.03156 R4 2.04014 -0.00336 0.00000 -0.00596 -0.00596 2.03418 R5 2.64577 0.00623 0.00000 0.00304 0.00403 2.64980 R6 2.04675 -0.00805 0.00000 -0.00945 -0.00945 2.03730 R7 4.50663 -0.02433 0.00000 -0.01435 -0.01376 4.49287 R8 2.05455 -0.00392 0.00000 -0.02016 -0.02016 2.03439 R9 2.07324 -0.00441 0.00000 -0.02638 -0.02638 2.04686 R10 2.66376 0.00361 0.00000 -0.01405 -0.01500 2.64877 R11 2.04155 -0.00363 0.00000 -0.00672 -0.00672 2.03483 R12 2.03686 -0.00299 0.00000 -0.00448 -0.00448 2.03237 R13 2.55491 -0.02351 0.00000 0.01014 0.00956 2.56446 R14 2.04472 -0.00799 0.00000 -0.00923 -0.00923 2.03549 R15 2.03802 -0.00310 0.00000 -0.00367 -0.00367 2.03435 R16 2.03279 -0.00272 0.00000 -0.00193 -0.00193 2.03086 A1 1.45801 0.00467 0.00000 0.07051 0.07238 1.53039 A2 2.16945 -0.00362 0.00000 -0.01067 -0.01129 2.15816 A3 2.11764 -0.00061 0.00000 -0.01084 -0.00983 2.10781 A4 1.71939 0.00330 0.00000 -0.00153 -0.00238 1.71701 A5 1.76796 -0.01416 0.00000 -0.07132 -0.07140 1.69656 A6 1.96904 0.00540 0.00000 0.01988 0.01940 1.98844 A7 2.16013 0.00399 0.00000 -0.02267 -0.02313 2.13701 A8 2.06082 -0.00244 0.00000 0.00762 0.00690 2.06772 A9 2.05557 -0.00262 0.00000 0.00794 0.00725 2.06282 A10 1.60972 0.01635 0.00000 0.03654 0.03682 1.64654 A11 2.31844 -0.01594 0.00000 -0.08354 -0.08691 2.23153 A12 2.07304 -0.00880 0.00000 -0.00309 -0.00238 2.07066 A13 2.03648 -0.00695 0.00000 -0.07068 -0.07670 1.95978 A14 1.80486 -0.01757 0.00000 -0.06161 -0.06199 1.74287 A15 1.59269 0.02674 0.00000 0.16074 0.16245 1.75514 A16 1.55260 0.01424 0.00000 0.03746 0.03888 1.59148 A17 1.88012 -0.01557 0.00000 -0.07360 -0.07426 1.80587 A18 1.85405 -0.00220 0.00000 -0.04591 -0.04715 1.80690 A19 2.05985 -0.00167 0.00000 0.01295 0.01314 2.07299 A20 2.08031 -0.00277 0.00000 0.00723 0.00717 2.08749 A21 1.96173 0.00609 0.00000 0.03005 0.02678 1.98851 A22 2.17640 0.00642 0.00000 0.00057 0.00015 2.17656 A23 2.04191 -0.00444 0.00000 -0.00759 -0.00798 2.03393 A24 2.05780 -0.00287 0.00000 0.00143 0.00112 2.05892 A25 1.47529 0.00484 0.00000 0.05271 0.05215 1.52744 A26 1.74995 -0.01233 0.00000 -0.04907 -0.04928 1.70067 A27 1.72002 0.00226 0.00000 -0.00660 -0.00639 1.71362 A28 2.09875 0.00030 0.00000 0.00038 0.00149 2.10024 A29 2.11853 0.00002 0.00000 0.00252 0.00205 2.12058 A30 2.03607 0.00099 0.00000 -0.00225 -0.00286 2.03321 D1 1.61605 -0.02227 0.00000 -0.09996 -0.09866 1.51739 D2 -1.39879 -0.01189 0.00000 -0.03333 -0.03278 -1.43157 D3 -2.99306 -0.01497 0.00000 -0.05382 -0.05314 -3.04620 D4 0.27528 -0.00459 0.00000 0.01282 0.01275 0.28803 D5 -0.11731 -0.00850 0.00000 -0.05881 -0.05844 -0.17575 D6 -3.13215 0.00188 0.00000 0.00782 0.00744 -3.12471 D7 -0.01645 -0.00103 0.00000 -0.00040 0.00058 -0.01587 D8 -2.10733 -0.00216 0.00000 -0.00922 -0.00774 -2.11507 D9 2.09490 -0.00048 0.00000 0.00850 0.00938 2.10428 D10 -2.17741 0.00227 0.00000 0.00298 0.00281 -2.17460 D11 2.01489 0.00113 0.00000 -0.00584 -0.00551 2.00938 D12 -0.06606 0.00281 0.00000 0.01188 0.01161 -0.05445 D13 2.09073 -0.00069 0.00000 0.00111 0.00049 2.09123 D14 -0.00015 -0.00183 0.00000 -0.00771 -0.00783 -0.00797 D15 -2.08110 -0.00015 0.00000 0.01001 0.00929 -2.07181 D16 -1.68871 0.01584 0.00000 0.10137 0.10177 -1.58695 D17 2.31751 0.01994 0.00000 0.23923 0.23666 2.55417 D18 0.17235 0.00323 0.00000 0.05070 0.05088 0.22323 D19 1.32648 0.00549 0.00000 0.03491 0.03604 1.36253 D20 -0.95047 0.00959 0.00000 0.17277 0.17094 -0.77954 D21 -3.09564 -0.00711 0.00000 -0.01576 -0.01484 -3.11048 D22 0.00245 0.00149 0.00000 0.02342 0.02290 0.02535 D23 2.08242 0.00234 0.00000 0.03890 0.03734 2.11977 D24 -2.09517 0.00009 0.00000 0.01040 0.01083 -2.08434 D25 2.46965 -0.01032 0.00000 -0.10410 -0.10334 2.36631 D26 -1.73356 -0.00948 0.00000 -0.08862 -0.08890 -1.82246 D27 0.37203 -0.01173 0.00000 -0.11712 -0.11542 0.25661 D28 -2.09721 0.00904 0.00000 0.02709 0.02692 -2.07030 D29 -0.01724 0.00988 0.00000 0.04257 0.04136 0.02412 D30 2.08835 0.00763 0.00000 0.01407 0.01484 2.10320 D31 1.69113 -0.01579 0.00000 -0.09923 -0.09874 1.59239 D32 -1.31993 -0.00734 0.00000 -0.04780 -0.04749 -1.36742 D33 -0.22150 -0.00562 0.00000 -0.03804 -0.03773 -0.25922 D34 3.05063 0.00283 0.00000 0.01338 0.01353 3.06416 D35 -2.70603 -0.01050 0.00000 -0.12938 -0.12929 -2.83532 D36 0.56609 -0.00205 0.00000 -0.07795 -0.07803 0.48807 D37 -1.64263 0.02001 0.00000 0.07784 0.07825 -1.56438 D38 0.08011 0.00852 0.00000 0.05135 0.05144 0.13155 D39 2.95298 0.01444 0.00000 0.05385 0.05405 3.00703 D40 1.36734 0.01139 0.00000 0.02537 0.02570 1.39304 D41 3.09008 -0.00010 0.00000 -0.00112 -0.00111 3.08897 D42 -0.32023 0.00582 0.00000 0.00138 0.00149 -0.31874 Item Value Threshold Converged? Maximum Force 0.028027 0.000450 NO RMS Force 0.010199 0.000300 NO Maximum Displacement 0.209504 0.001800 NO RMS Displacement 0.059396 0.001200 NO Predicted change in Energy=-2.978496D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.765899 0.773522 -2.621463 2 6 0 -0.069470 1.243066 -1.560101 3 6 0 0.736347 0.416601 -0.763976 4 6 0 -1.002272 -0.104541 0.771676 5 6 0 -1.917733 0.665865 0.041555 6 6 0 -2.708354 0.189460 -0.953209 7 1 0 -1.321108 1.401425 -3.294678 8 1 0 -0.275898 2.242024 -1.211162 9 1 0 -1.864940 1.733066 0.177619 10 1 0 -2.751838 -0.867228 -1.154309 11 1 0 -3.478099 0.794020 -1.396995 12 1 0 -0.600663 -0.223962 -2.990856 13 1 0 1.656860 0.671561 -0.267374 14 1 0 0.972499 -0.578250 -1.121362 15 1 0 -1.069991 -1.177907 0.719034 16 1 0 -0.627629 0.263478 1.710225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353505 0.000000 3 C 2.415449 1.402213 0.000000 4 C 3.512871 2.850149 2.377522 0.000000 5 C 2.903442 2.512875 2.784808 1.401668 0.000000 6 C 2.626277 2.905532 3.457364 2.443846 1.357055 7 H 1.075053 2.144862 3.406972 4.347968 3.468063 8 H 2.094170 1.078094 2.134663 3.156839 2.597922 9 H 3.156498 2.546269 3.063720 2.115159 1.077134 10 H 2.964550 3.437021 3.737381 2.711474 2.115702 11 H 2.975865 3.441947 4.278401 3.411783 2.126168 12 H 1.076442 2.116931 2.675240 3.785789 3.423738 13 H 3.379629 2.231138 1.076551 2.958538 3.587923 14 H 2.664511 2.143685 1.083153 2.776277 3.354644 15 H 3.880653 3.472263 2.829246 1.076788 2.139425 16 H 4.363804 3.459214 2.829407 1.075485 2.147264 6 7 8 9 10 6 C 0.000000 7 H 2.979226 0.000000 8 H 3.193180 2.477924 0.000000 9 H 2.091133 3.530239 2.170900 0.000000 10 H 1.076532 3.431466 3.975042 3.053219 0.000000 11 H 1.074684 2.936452 3.519281 2.442027 1.829233 12 H 2.960622 1.803672 3.058409 3.932886 2.900733 13 H 4.444984 4.308778 2.663201 3.705117 4.753015 14 H 3.763818 3.728679 3.085531 3.883374 3.735677 15 H 2.711147 4.777646 4.006515 3.065752 2.536640 16 H 3.380647 5.179275 3.545822 2.457541 3.741165 11 12 13 14 15 11 H 0.000000 12 H 3.443301 0.000000 13 H 5.259168 3.649072 0.000000 14 H 4.665503 2.468880 1.661226 0.000000 15 H 3.763649 3.859218 3.439368 2.813967 0.000000 16 H 4.249878 4.726361 3.048987 3.359583 1.804365 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 -1.363803 -1.149633 -0.206029 2 6 0 -1.261912 0.018574 0.469905 3 6 0 -1.121954 1.253530 -0.179324 4 6 0 1.254759 1.191799 -0.172951 5 6 0 1.249444 -0.065573 0.446452 6 6 0 1.260481 -1.251716 -0.212746 7 1 0 -1.556166 -2.096195 0.265940 8 1 0 -1.108258 -0.016442 1.536418 9 1 0 1.061548 -0.078780 1.506989 10 1 0 1.396205 -1.279190 -1.280334 11 1 0 1.378665 -2.183399 0.309695 12 1 0 -1.501985 -1.157942 -1.273533 13 1 0 -1.506353 2.210168 0.130583 14 1 0 -1.303339 1.302780 -1.246045 15 1 0 1.510059 1.254107 -1.217178 16 1 0 1.527525 2.063002 0.395620 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4507343 3.3462844 2.2145368 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 223.6813424346 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.72D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Chair+Boat Transition Structures\Exercise (e)\QST2_Trial2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.003373 0.002163 -0.002032 Ang= 0.51 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=4724058. 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) = -231.562814219 A.U. after 13 cycles NFock= 13 Conv=0.54D-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 0.012585573 0.004473182 0.002715846 2 6 0.012508765 0.003988936 -0.031510870 3 6 -0.003075299 -0.039229937 0.019859943 4 6 0.030475433 0.006279987 -0.020734719 5 6 -0.034599260 -0.010745518 0.002752438 6 6 0.004143188 0.002874703 0.020993568 7 1 -0.004133854 0.002333762 0.008689191 8 1 0.008507300 0.000448741 -0.006330473 9 1 -0.007558694 -0.002904754 0.006058033 10 1 0.000288001 0.001901616 -0.000696128 11 1 0.006951778 0.001561357 -0.004793779 12 1 -0.000551300 0.000056240 0.004126473 13 1 -0.014174555 0.025348096 0.015012817 14 1 -0.017260657 -0.001022415 -0.007839530 15 1 0.002292492 0.001573304 -0.003579849 16 1 0.003601091 0.003062700 -0.004722962 ------------------------------------------------------------------- Cartesian Forces: Max 0.039229937 RMS 0.013213847 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024491477 RMS 0.007338222 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 --- -0.07287 0.00649 0.01609 0.01751 0.01945 Eigenvalues --- 0.02551 0.03393 0.04594 0.04833 0.05556 Eigenvalues --- 0.06038 0.06138 0.06283 0.07051 0.07311 Eigenvalues --- 0.07454 0.07958 0.08067 0.08336 0.08793 Eigenvalues --- 0.09324 0.09993 0.12848 0.15638 0.15760 Eigenvalues --- 0.16635 0.17709 0.31659 0.34414 0.34456 Eigenvalues --- 0.34457 0.34459 0.34463 0.34463 0.34470 Eigenvalues --- 0.34625 0.34733 0.37388 0.39024 0.39596 Eigenvalues --- 0.41613 0.514511000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R10 D39 D3 1 0.74020 -0.44579 -0.12744 -0.12720 0.12313 D36 R5 A16 D20 A1 1 -0.12058 -0.11969 -0.11852 0.11718 0.11715 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04884 0.09674 -0.03438 -0.07287 2 R2 -0.50280 -0.44579 -0.00247 0.00649 3 R3 0.00400 0.00021 0.02804 0.01609 4 R4 0.00303 0.00210 -0.00116 0.01751 5 R5 -0.04398 -0.11969 -0.01106 0.01945 6 R6 0.00011 0.00373 0.02033 0.02551 7 R7 0.50230 0.74020 -0.00432 0.03393 8 R8 -0.00372 -0.00252 0.00320 0.04594 9 R9 -0.00281 0.00123 -0.01351 0.04833 10 R10 -0.04702 -0.12744 0.00446 0.05556 11 R11 -0.00276 0.00395 -0.00551 0.06038 12 R12 -0.00371 -0.00051 0.00535 0.06138 13 R13 0.04451 0.10402 -0.01260 0.06283 14 R14 0.00012 0.00076 -0.00476 0.07051 15 R15 0.00303 0.00234 -0.00115 0.07311 16 R16 0.00400 -0.00014 0.00916 0.07454 17 A1 0.10216 0.11715 0.00034 0.07958 18 A2 0.01695 -0.00103 0.00074 0.08067 19 A3 0.00447 -0.01289 -0.00047 0.08336 20 A4 0.01859 -0.00707 0.01429 0.08793 21 A5 -0.01722 -0.01898 -0.00651 0.09324 22 A6 -0.04848 -0.01098 0.00711 0.09993 23 A7 -0.00269 0.01648 -0.00314 0.12848 24 A8 -0.00695 -0.02002 0.00368 0.15638 25 A9 0.01006 0.00622 0.00225 0.15760 26 A10 -0.10500 -0.10861 -0.01211 0.16635 27 A11 -0.05730 0.05565 -0.00156 0.17709 28 A12 -0.03035 0.03087 0.00657 0.31659 29 A13 -0.05775 0.03476 -0.00359 0.34414 30 A14 0.00420 -0.01705 0.00002 0.34456 31 A15 0.21097 -0.01616 0.00025 0.34457 32 A16 -0.08831 -0.11852 -0.00032 0.34459 33 A17 -0.00212 -0.00294 -0.00009 0.34463 34 A18 -0.03899 0.00247 -0.00011 0.34463 35 A19 0.01863 0.03498 0.00025 0.34470 36 A20 0.02857 0.03506 -0.00041 0.34625 37 A21 0.02335 -0.00344 0.00244 0.34733 38 A22 0.00409 0.01979 0.00179 0.37388 39 A23 0.00687 0.00165 -0.01059 0.39024 40 A24 -0.01072 -0.01882 0.00062 0.39596 41 A25 0.09074 0.11002 -0.00607 0.41613 42 A26 0.00090 -0.00204 -0.03130 0.51451 43 A27 0.03485 -0.00860 0.000001000.00000 44 A28 -0.00293 -0.02228 0.000001000.00000 45 A29 -0.01677 -0.00579 0.000001000.00000 46 A30 -0.01332 0.00158 0.000001000.00000 47 D1 0.05316 0.05355 0.000001000.00000 48 D2 0.04950 0.03670 0.000001000.00000 49 D3 0.14467 0.12313 0.000001000.00000 50 D4 0.14102 0.10628 0.000001000.00000 51 D5 0.01229 0.00637 0.000001000.00000 52 D6 0.00864 -0.01048 0.000001000.00000 53 D7 0.00201 -0.00703 0.000001000.00000 54 D8 -0.00648 0.00165 0.000001000.00000 55 D9 -0.00076 0.00243 0.000001000.00000 56 D10 -0.03139 -0.02322 0.000001000.00000 57 D11 -0.03989 -0.01454 0.000001000.00000 58 D12 -0.03416 -0.01376 0.000001000.00000 59 D13 0.01861 -0.00615 0.000001000.00000 60 D14 0.01011 0.00254 0.000001000.00000 61 D15 0.01584 0.00331 0.000001000.00000 62 D16 0.05593 0.07886 0.000001000.00000 63 D17 0.27256 0.10313 0.000001000.00000 64 D18 -0.00659 0.00257 0.000001000.00000 65 D19 0.05779 0.09291 0.000001000.00000 66 D20 0.27442 0.11718 0.000001000.00000 67 D21 -0.00473 0.01661 0.000001000.00000 68 D22 0.00452 -0.00915 0.000001000.00000 69 D23 -0.00191 -0.00741 0.000001000.00000 70 D24 0.00714 -0.01141 0.000001000.00000 71 D25 -0.16054 0.00467 0.000001000.00000 72 D26 -0.16697 0.00641 0.000001000.00000 73 D27 -0.15791 0.00241 0.000001000.00000 74 D28 0.06076 -0.01123 0.000001000.00000 75 D29 0.05433 -0.00949 0.000001000.00000 76 D30 0.06339 -0.01349 0.000001000.00000 77 D31 -0.04763 -0.04410 0.000001000.00000 78 D32 -0.04811 -0.05917 0.000001000.00000 79 D33 0.00248 0.02145 0.000001000.00000 80 D34 0.00199 0.00639 0.000001000.00000 81 D35 -0.14051 -0.10552 0.000001000.00000 82 D36 -0.14099 -0.12058 0.000001000.00000 83 D37 -0.05129 -0.07012 0.000001000.00000 84 D38 0.00269 -0.00886 0.000001000.00000 85 D39 -0.14707 -0.12720 0.000001000.00000 86 D40 -0.04910 -0.05284 0.000001000.00000 87 D41 0.00488 0.00842 0.000001000.00000 88 D42 -0.14488 -0.10992 0.000001000.00000 RFO step: Lambda0=1.365592532D-02 Lambda=-3.58168774D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.568 Iteration 1 RMS(Cart)= 0.05411319 RMS(Int)= 0.00197006 Iteration 2 RMS(Cart)= 0.00234501 RMS(Int)= 0.00054583 Iteration 3 RMS(Cart)= 0.00000409 RMS(Int)= 0.00054581 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00054581 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55775 -0.01939 0.00000 0.00941 0.00964 2.56740 R2 4.96294 0.01656 0.00000 -0.20636 -0.20662 4.75633 R3 2.03156 -0.00194 0.00000 -0.00321 -0.00321 2.02834 R4 2.03418 -0.00155 0.00000 -0.00245 -0.00245 2.03174 R5 2.64980 0.00142 0.00000 -0.02564 -0.02533 2.62447 R6 2.03730 -0.00326 0.00000 -0.00082 -0.00082 2.03648 R7 4.49287 -0.02449 0.00000 0.06973 0.06998 4.56285 R8 2.03439 0.00081 0.00000 -0.00353 -0.00353 2.03086 R9 2.04686 -0.00024 0.00000 -0.00948 -0.00948 2.03738 R10 2.64877 0.00310 0.00000 -0.02919 -0.02946 2.61930 R11 2.03483 -0.00154 0.00000 -0.00201 -0.00201 2.03282 R12 2.03237 -0.00182 0.00000 -0.00362 -0.00362 2.02875 R13 2.56446 -0.02084 0.00000 0.00299 0.00274 2.56720 R14 2.03549 -0.00248 0.00000 0.00132 0.00132 2.03680 R15 2.03435 -0.00175 0.00000 -0.00207 -0.00207 2.03228 R16 2.03086 -0.00212 0.00000 -0.00345 -0.00345 2.02741 A1 1.53039 0.00333 0.00000 0.07950 0.08015 1.61053 A2 2.15816 -0.00225 0.00000 -0.01040 -0.01138 2.14678 A3 2.10781 -0.00049 0.00000 -0.00969 -0.00843 2.09938 A4 1.71701 0.00205 0.00000 -0.00100 -0.00110 1.71592 A5 1.69656 -0.00997 0.00000 -0.06522 -0.06512 1.63145 A6 1.98844 0.00372 0.00000 0.01479 0.01424 2.00268 A7 2.13701 0.00184 0.00000 -0.01180 -0.01205 2.12496 A8 2.06772 -0.00103 0.00000 0.00258 0.00232 2.07005 A9 2.06282 -0.00197 0.00000 0.00216 0.00188 2.06470 A10 1.64654 0.01149 0.00000 0.01447 0.01471 1.66125 A11 2.23153 -0.00951 0.00000 -0.03861 -0.04037 2.19115 A12 2.07066 -0.00499 0.00000 0.00279 0.00241 2.07308 A13 1.95978 -0.00664 0.00000 -0.06021 -0.06215 1.89763 A14 1.74287 -0.01086 0.00000 -0.04724 -0.04743 1.69544 A15 1.75514 0.01676 0.00000 0.09796 0.09737 1.85251 A16 1.59148 0.01047 0.00000 0.01756 0.01820 1.60968 A17 1.80587 -0.01062 0.00000 -0.05839 -0.05864 1.74723 A18 1.80690 -0.00187 0.00000 -0.03335 -0.03378 1.77313 A19 2.07299 -0.00072 0.00000 0.01566 0.01539 2.08838 A20 2.08749 -0.00202 0.00000 0.00588 0.00547 2.09296 A21 1.98851 0.00354 0.00000 0.01800 0.01586 2.00437 A22 2.17656 0.00238 0.00000 -0.00516 -0.00522 2.17134 A23 2.03393 -0.00145 0.00000 0.00392 0.00365 2.03758 A24 2.05892 -0.00184 0.00000 -0.00412 -0.00433 2.05460 A25 1.52744 0.00275 0.00000 0.06088 0.06052 1.58796 A26 1.70067 -0.00884 0.00000 -0.04346 -0.04346 1.65721 A27 1.71362 0.00185 0.00000 -0.00308 -0.00287 1.71075 A28 2.10024 0.00098 0.00000 -0.00141 -0.00058 2.09966 A29 2.12058 -0.00073 0.00000 -0.00488 -0.00543 2.11515 A30 2.03321 0.00079 0.00000 0.00205 0.00166 2.03486 D1 1.51739 -0.01543 0.00000 -0.07180 -0.07142 1.44596 D2 -1.43157 -0.00814 0.00000 -0.02905 -0.02891 -1.46048 D3 -3.04620 -0.01088 0.00000 -0.02058 -0.02051 -3.06671 D4 0.28803 -0.00359 0.00000 0.02217 0.02200 0.31003 D5 -0.17575 -0.00578 0.00000 -0.04285 -0.04269 -0.21844 D6 -3.12471 0.00150 0.00000 -0.00010 -0.00017 -3.12488 D7 -0.01587 0.00038 0.00000 0.00428 0.00491 -0.01095 D8 -2.11507 -0.00073 0.00000 -0.00083 0.00045 -2.11461 D9 2.10428 0.00010 0.00000 0.00788 0.00883 2.11312 D10 -2.17460 0.00206 0.00000 0.00292 0.00245 -2.17215 D11 2.00938 0.00095 0.00000 -0.00219 -0.00201 2.00738 D12 -0.05445 0.00178 0.00000 0.00653 0.00637 -0.04808 D13 2.09123 0.00002 0.00000 0.00246 0.00154 2.09277 D14 -0.00797 -0.00109 0.00000 -0.00265 -0.00292 -0.01089 D15 -2.07181 -0.00026 0.00000 0.00606 0.00546 -2.06635 D16 -1.58695 0.01098 0.00000 0.10144 0.10146 -1.48549 D17 2.55417 0.01469 0.00000 0.19426 0.19363 2.74780 D18 0.22323 0.00402 0.00000 0.05569 0.05552 0.27875 D19 1.36253 0.00382 0.00000 0.05886 0.05912 1.42165 D20 -0.77954 0.00752 0.00000 0.15168 0.15129 -0.62825 D21 -3.11048 -0.00315 0.00000 0.01310 0.01318 -3.09730 D22 0.02535 0.00073 0.00000 0.00740 0.00694 0.03229 D23 2.11977 0.00128 0.00000 0.01929 0.01839 2.13815 D24 -2.08434 0.00009 0.00000 0.00173 0.00190 -2.08244 D25 2.36631 -0.00654 0.00000 -0.05961 -0.05947 2.30684 D26 -1.82246 -0.00599 0.00000 -0.04771 -0.04802 -1.87048 D27 0.25661 -0.00718 0.00000 -0.06527 -0.06451 0.19211 D28 -2.07030 0.00511 0.00000 0.00988 0.00987 -2.06043 D29 0.02412 0.00566 0.00000 0.02177 0.02131 0.04544 D30 2.10320 0.00447 0.00000 0.00421 0.00483 2.10803 D31 1.59239 -0.01099 0.00000 -0.08742 -0.08739 1.50499 D32 -1.36742 -0.00482 0.00000 -0.05203 -0.05193 -1.41935 D33 -0.25922 -0.00464 0.00000 -0.03294 -0.03278 -0.29200 D34 3.06416 0.00153 0.00000 0.00245 0.00268 3.06684 D35 -2.83532 -0.00729 0.00000 -0.11468 -0.11484 -2.95015 D36 0.48807 -0.00112 0.00000 -0.07929 -0.07938 0.40869 D37 -1.56438 0.01486 0.00000 0.05966 0.05968 -1.50470 D38 0.13155 0.00625 0.00000 0.04482 0.04478 0.17632 D39 3.00703 0.01103 0.00000 0.02618 0.02629 3.03332 D40 1.39304 0.00866 0.00000 0.02457 0.02466 1.41770 D41 3.08897 0.00005 0.00000 0.00973 0.00976 3.09872 D42 -0.31874 0.00483 0.00000 -0.00891 -0.00873 -0.32747 Item Value Threshold Converged? Maximum Force 0.024491 0.000450 NO RMS Force 0.007338 0.000300 NO Maximum Displacement 0.194589 0.001800 NO RMS Displacement 0.054650 0.001200 NO Predicted change in Energy=-1.176514D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.806923 0.759462 -2.581596 2 6 0 -0.025816 1.247915 -1.583046 3 6 0 0.748538 0.414297 -0.786651 4 6 0 -1.021612 -0.105072 0.771203 5 6 0 -1.940024 0.655629 0.064762 6 6 0 -2.670128 0.197715 -0.985382 7 1 0 -1.360978 1.388975 -3.251539 8 1 0 -0.172926 2.266821 -1.264390 9 1 0 -1.925830 1.719065 0.239748 10 1 0 -2.681756 -0.851351 -1.221799 11 1 0 -3.437290 0.799394 -1.433122 12 1 0 -0.693681 -0.257948 -2.910223 13 1 0 1.619630 0.712278 -0.232259 14 1 0 0.935098 -0.594329 -1.118676 15 1 0 -1.040237 -1.177194 0.685246 16 1 0 -0.614250 0.266542 1.692348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.358608 0.000000 3 C 2.400089 1.388808 0.000000 4 C 3.469117 2.892175 2.414557 0.000000 5 C 2.880609 2.594276 2.830461 1.386076 0.000000 6 C 2.516941 2.907320 3.431279 2.427937 1.358506 7 H 1.073353 2.141594 3.387584 4.304626 3.445423 8 H 2.099789 1.077661 2.123482 3.238794 2.735913 9 H 3.183202 2.674812 3.147723 2.104170 1.077830 10 H 2.821129 3.404620 3.682137 2.699087 2.115749 11 H 2.870439 3.444098 4.252926 3.393024 2.122765 12 H 1.075148 2.115435 2.653577 3.699164 3.352392 13 H 3.377835 2.195227 1.074683 2.941285 3.572473 14 H 2.647173 2.129051 1.078134 2.764006 3.351007 15 H 3.804909 3.472082 2.810523 1.075723 2.133977 16 H 4.306587 3.469518 2.832748 1.073568 2.134971 6 7 8 9 10 6 C 0.000000 7 H 2.875490 0.000000 8 H 3.255006 2.476054 0.000000 9 H 2.090318 3.552057 2.373846 0.000000 10 H 1.075439 3.298994 4.002380 3.051981 0.000000 11 H 1.072859 2.822290 3.583000 2.434913 1.827689 12 H 2.796245 1.809458 3.058498 3.917792 2.674948 13 H 4.385657 4.296276 2.587499 3.715737 4.682526 14 H 3.693610 3.708715 3.071666 3.921992 3.627441 15 H 2.708859 4.710242 4.051488 3.061219 2.537238 16 H 3.376627 5.124400 3.596969 2.437235 3.743864 11 12 13 14 15 11 H 0.000000 12 H 3.290470 0.000000 13 H 5.198279 3.669365 0.000000 14 H 4.599904 2.444528 1.720913 0.000000 15 H 3.760352 3.727267 3.389220 2.737849 0.000000 16 H 4.245239 4.633041 2.982116 3.323167 1.811103 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 -1.283281 -1.170990 -0.201927 2 6 0 -1.309154 0.012540 0.464710 3 6 0 -1.163947 1.226120 -0.194779 4 6 0 1.250356 1.198532 -0.173261 5 6 0 1.284554 -0.039490 0.449104 6 6 0 1.232986 -1.229137 -0.204822 7 1 0 -1.459818 -2.115444 0.276537 8 1 0 -1.224567 0.001561 1.538990 9 1 0 1.148655 -0.048799 1.518292 10 1 0 1.323787 -1.263980 -1.275854 11 1 0 1.361857 -2.156820 0.318460 12 1 0 -1.350153 -1.190556 -1.274814 13 1 0 -1.501355 2.179293 0.169310 14 1 0 -1.288146 1.253167 -1.265394 15 1 0 1.449398 1.269696 -1.228012 16 1 0 1.471258 2.086434 0.388328 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4804163 3.3605024 2.2302880 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 224.2255997028 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.70D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Chair+Boat Transition Structures\Exercise (e)\QST2_Trial2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999959 0.002971 0.001593 -0.008398 Ang= 1.04 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=4724200. 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) = -231.574562835 A.U. after 13 cycles NFock= 13 Conv=0.36D-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 -0.001057581 0.000805450 0.002935649 2 6 0.010741208 -0.000054983 -0.016446204 3 6 -0.001460385 -0.022557609 0.013098966 4 6 0.021943967 0.005242745 -0.014200865 5 6 -0.020147844 -0.006408980 0.007151182 6 6 0.004996905 0.002147758 0.004009706 7 1 -0.002697755 0.002196259 0.005695749 8 1 0.007053587 0.000492151 -0.005901270 9 1 -0.006269161 -0.002723761 0.004718531 10 1 -0.000732807 0.001162989 0.000026486 11 1 0.004196460 0.001325693 -0.003542363 12 1 0.000327878 0.000516157 0.001752904 13 1 -0.011725206 0.015710103 0.010937587 14 1 -0.010221601 -0.001181956 -0.004471973 15 1 0.001519296 0.001261945 -0.002564226 16 1 0.003533039 0.002066039 -0.003199857 ------------------------------------------------------------------- Cartesian Forces: Max 0.022557609 RMS 0.008210971 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017899888 RMS 0.004735906 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 --- -0.07053 0.00641 0.01319 0.01736 0.01906 Eigenvalues --- 0.02493 0.03510 0.04761 0.05149 0.05634 Eigenvalues --- 0.06021 0.06163 0.06364 0.06904 0.07301 Eigenvalues --- 0.07629 0.07905 0.08061 0.08444 0.08654 Eigenvalues --- 0.09250 0.09692 0.13295 0.15502 0.15659 Eigenvalues --- 0.16800 0.17901 0.31569 0.34417 0.34456 Eigenvalues --- 0.34457 0.34460 0.34463 0.34463 0.34471 Eigenvalues --- 0.34625 0.34732 0.37494 0.39038 0.39548 Eigenvalues --- 0.41621 0.514121000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 D39 R10 D3 1 0.73966 -0.45028 -0.12703 -0.12495 0.12386 R5 A16 D36 A1 R13 1 -0.11992 -0.11795 -0.11721 0.11487 0.11205 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05433 0.10185 -0.01955 -0.07053 2 R2 -0.51304 -0.45028 -0.00092 0.00641 3 R3 0.00566 0.00046 -0.02755 0.01319 4 R4 0.00453 0.00170 0.00035 0.01736 5 R5 -0.04126 -0.11992 -0.00497 0.01906 6 R6 0.00125 0.00250 0.01169 0.02493 7 R7 0.51371 0.73966 -0.00313 0.03510 8 R8 -0.00227 -0.00183 0.00316 0.04761 9 R9 -0.00160 0.00439 -0.00947 0.05149 10 R10 -0.04482 -0.12495 0.00513 0.05634 11 R11 -0.00138 0.00332 0.00739 0.06021 12 R12 -0.00217 0.00007 0.00402 0.06163 13 R13 0.04986 0.11205 -0.00090 0.06364 14 R14 0.00123 -0.00103 -0.00223 0.06904 15 R15 0.00451 0.00175 -0.00163 0.07301 16 R16 0.00570 0.00053 0.00351 0.07629 17 A1 0.09348 0.11487 -0.00084 0.07905 18 A2 0.01662 -0.00353 0.00156 0.08061 19 A3 0.00642 -0.01189 0.00253 0.08444 20 A4 0.02096 -0.00546 0.00755 0.08654 21 A5 -0.00461 -0.01498 -0.00279 0.09250 22 A6 -0.05473 -0.01262 0.00565 0.09692 23 A7 0.00192 0.02242 -0.00122 0.13295 24 A8 -0.00819 -0.02369 0.00135 0.15502 25 A9 0.00885 0.00527 0.00101 0.15659 26 A10 -0.11785 -0.10845 -0.00665 0.16800 27 A11 -0.05335 0.05834 -0.00115 0.17901 28 A12 -0.02797 0.02590 0.00523 0.31569 29 A13 -0.06470 0.03797 -0.00144 0.34417 30 A14 0.01504 -0.02473 0.00003 0.34456 31 A15 0.19120 -0.02335 0.00017 0.34457 32 A16 -0.09852 -0.11795 0.00028 0.34460 33 A17 0.00820 -0.00661 -0.00001 0.34463 34 A18 -0.03710 0.00822 0.00015 0.34463 35 A19 0.01362 0.02956 -0.00024 0.34471 36 A20 0.02717 0.03220 -0.00015 0.34625 37 A21 0.01918 -0.00585 0.00220 0.34732 38 A22 0.00407 0.02281 0.00321 0.37494 39 A23 0.00798 0.00073 -0.00320 0.39038 40 A24 -0.01016 -0.02042 0.00375 0.39548 41 A25 0.08284 0.10936 -0.00105 0.41621 42 A26 0.01421 -0.00169 -0.01472 0.51412 43 A27 0.04099 -0.00496 0.000001000.00000 44 A28 -0.00397 -0.02154 0.000001000.00000 45 A29 -0.02013 -0.00744 0.000001000.00000 46 A30 -0.01435 -0.00029 0.000001000.00000 47 D1 0.07391 0.05400 0.000001000.00000 48 D2 0.06004 0.03376 0.000001000.00000 49 D3 0.16471 0.12386 0.000001000.00000 50 D4 0.15084 0.10362 0.000001000.00000 51 D5 0.02347 0.00472 0.000001000.00000 52 D6 0.00961 -0.01551 0.000001000.00000 53 D7 0.00286 -0.00557 0.000001000.00000 54 D8 -0.00333 0.00411 0.000001000.00000 55 D9 0.00140 0.00560 0.000001000.00000 56 D10 -0.03611 -0.02445 0.000001000.00000 57 D11 -0.04229 -0.01476 0.000001000.00000 58 D12 -0.03756 -0.01327 0.000001000.00000 59 D13 0.01771 -0.00797 0.000001000.00000 60 D14 0.01153 0.00172 0.000001000.00000 61 D15 0.01626 0.00321 0.000001000.00000 62 D16 0.03842 0.07714 0.000001000.00000 63 D17 0.24932 0.09193 0.000001000.00000 64 D18 -0.01781 -0.00895 0.000001000.00000 65 D19 0.05004 0.09355 0.000001000.00000 66 D20 0.26094 0.10835 0.000001000.00000 67 D21 -0.00619 0.00746 0.000001000.00000 68 D22 0.00181 -0.01171 0.000001000.00000 69 D23 -0.00565 -0.00952 0.000001000.00000 70 D24 0.00593 -0.01537 0.000001000.00000 71 D25 -0.14634 0.01318 0.000001000.00000 72 D26 -0.15380 0.01537 0.000001000.00000 73 D27 -0.14222 0.00952 0.000001000.00000 74 D28 0.05095 -0.01252 0.000001000.00000 75 D29 0.04349 -0.01033 0.000001000.00000 76 D30 0.05507 -0.01618 0.000001000.00000 77 D31 -0.03151 -0.04739 0.000001000.00000 78 D32 -0.04058 -0.06161 0.000001000.00000 79 D33 0.01507 0.02521 0.000001000.00000 80 D34 0.00600 0.01100 0.000001000.00000 81 D35 -0.12932 -0.10300 0.000001000.00000 82 D36 -0.13840 -0.11721 0.000001000.00000 83 D37 -0.06879 -0.06623 0.000001000.00000 84 D38 -0.00374 -0.00545 0.000001000.00000 85 D39 -0.16565 -0.12703 0.000001000.00000 86 D40 -0.05754 -0.04941 0.000001000.00000 87 D41 0.00750 0.01137 0.000001000.00000 88 D42 -0.15441 -0.11022 0.000001000.00000 RFO step: Lambda0=5.055728983D-03 Lambda=-2.67498150D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.586 Iteration 1 RMS(Cart)= 0.05635186 RMS(Int)= 0.00333791 Iteration 2 RMS(Cart)= 0.00450283 RMS(Int)= 0.00049897 Iteration 3 RMS(Cart)= 0.00000824 RMS(Int)= 0.00049894 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00049894 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56740 -0.00667 0.00000 0.01934 0.01939 2.58679 R2 4.75633 0.00549 0.00000 -0.22679 -0.22713 4.52920 R3 2.02834 -0.00087 0.00000 -0.00166 -0.00166 2.02668 R4 2.03174 -0.00099 0.00000 -0.00244 -0.00244 2.02929 R5 2.62447 0.00087 0.00000 -0.01900 -0.01899 2.60548 R6 2.03648 -0.00224 0.00000 -0.00240 -0.00240 2.03409 R7 4.56285 -0.01790 0.00000 -0.01969 -0.01935 4.54350 R8 2.03086 0.00049 0.00000 -0.00249 -0.00249 2.02837 R9 2.03738 0.00071 0.00000 -0.00429 -0.00429 2.03309 R10 2.61930 0.00277 0.00000 -0.01751 -0.01746 2.60184 R11 2.03282 -0.00108 0.00000 -0.00257 -0.00257 2.03026 R12 2.02875 -0.00069 0.00000 -0.00152 -0.00152 2.02723 R13 2.56720 -0.00643 0.00000 0.01907 0.01895 2.58615 R14 2.03680 -0.00200 0.00000 -0.00133 -0.00133 2.03548 R15 2.03228 -0.00113 0.00000 -0.00232 -0.00232 2.02997 R16 2.02741 -0.00078 0.00000 -0.00104 -0.00104 2.02637 A1 1.61053 0.00328 0.00000 0.07479 0.07458 1.68512 A2 2.14678 -0.00147 0.00000 -0.01086 -0.01186 2.13492 A3 2.09938 -0.00039 0.00000 -0.00821 -0.00715 2.09224 A4 1.71592 0.00121 0.00000 -0.00003 0.00048 1.71640 A5 1.63145 -0.00661 0.00000 -0.05364 -0.05354 1.57790 A6 2.00268 0.00234 0.00000 0.01159 0.01115 2.01383 A7 2.12496 0.00201 0.00000 -0.00098 -0.00117 2.12379 A8 2.07005 -0.00139 0.00000 -0.00400 -0.00407 2.06598 A9 2.06470 -0.00157 0.00000 -0.00185 -0.00211 2.06259 A10 1.66125 0.00735 0.00000 0.02217 0.02193 1.68317 A11 2.19115 -0.00546 0.00000 -0.02957 -0.03055 2.16060 A12 2.07308 -0.00254 0.00000 0.00437 0.00408 2.07716 A13 1.89763 -0.00527 0.00000 -0.06342 -0.06429 1.83334 A14 1.69544 -0.00782 0.00000 -0.05616 -0.05609 1.63935 A15 1.85251 0.01061 0.00000 0.08074 0.07877 1.93128 A16 1.60968 0.00703 0.00000 0.03174 0.03202 1.64170 A17 1.74723 -0.00799 0.00000 -0.06528 -0.06543 1.68180 A18 1.77313 -0.00125 0.00000 -0.02710 -0.02749 1.74564 A19 2.08838 -0.00012 0.00000 0.00916 0.00938 2.09776 A20 2.09296 -0.00111 0.00000 0.00455 0.00445 2.09741 A21 2.00437 0.00210 0.00000 0.01363 0.01169 2.01606 A22 2.17134 0.00195 0.00000 -0.00222 -0.00248 2.16886 A23 2.03758 -0.00120 0.00000 0.00145 0.00125 2.03883 A24 2.05460 -0.00154 0.00000 -0.00570 -0.00578 2.04881 A25 1.58796 0.00249 0.00000 0.05960 0.05890 1.64687 A26 1.65721 -0.00606 0.00000 -0.03958 -0.03957 1.61763 A27 1.71075 0.00134 0.00000 0.00013 0.00049 1.71124 A28 2.09966 0.00090 0.00000 0.00025 0.00080 2.10046 A29 2.11515 -0.00059 0.00000 -0.00432 -0.00480 2.11035 A30 2.03486 0.00026 0.00000 -0.00203 -0.00232 2.03254 D1 1.44596 -0.01063 0.00000 -0.07662 -0.07700 1.36896 D2 -1.46048 -0.00578 0.00000 -0.04269 -0.04304 -1.50352 D3 -3.06671 -0.00723 0.00000 -0.02836 -0.02871 -3.09542 D4 0.31003 -0.00238 0.00000 0.00557 0.00524 0.31528 D5 -0.21844 -0.00485 0.00000 -0.05768 -0.05768 -0.27612 D6 -3.12488 0.00000 0.00000 -0.02375 -0.02372 3.13458 D7 -0.01095 0.00067 0.00000 0.00914 0.00934 -0.00161 D8 -2.11461 -0.00009 0.00000 0.00510 0.00605 -2.10857 D9 2.11312 0.00066 0.00000 0.01526 0.01602 2.12913 D10 -2.17215 0.00133 0.00000 0.00508 0.00441 -2.16774 D11 2.00738 0.00058 0.00000 0.00104 0.00112 2.00849 D12 -0.04808 0.00132 0.00000 0.01120 0.01108 -0.03699 D13 2.09277 0.00005 0.00000 0.00352 0.00259 2.09536 D14 -0.01089 -0.00071 0.00000 -0.00052 -0.00070 -0.01159 D15 -2.06635 0.00003 0.00000 0.00964 0.00927 -2.05708 D16 -1.48549 0.00825 0.00000 0.09998 0.09987 -1.38562 D17 2.74780 0.01150 0.00000 0.17861 0.17854 2.92634 D18 0.27875 0.00293 0.00000 0.04861 0.04831 0.32706 D19 1.42165 0.00344 0.00000 0.06587 0.06572 1.48736 D20 -0.62825 0.00669 0.00000 0.14450 0.14439 -0.48386 D21 -3.09730 -0.00188 0.00000 0.01450 0.01416 -3.08314 D22 0.03229 0.00027 0.00000 0.00277 0.00256 0.03485 D23 2.13815 0.00057 0.00000 0.00964 0.00875 2.14691 D24 -2.08244 -0.00021 0.00000 -0.00569 -0.00531 -2.08775 D25 2.30684 -0.00421 0.00000 -0.04491 -0.04523 2.26161 D26 -1.87048 -0.00391 0.00000 -0.03804 -0.03904 -1.90952 D27 0.19211 -0.00469 0.00000 -0.05338 -0.05310 0.13901 D28 -2.06043 0.00280 0.00000 0.00386 0.00437 -2.05605 D29 0.04544 0.00310 0.00000 0.01073 0.01057 0.05601 D30 2.10803 0.00232 0.00000 -0.00461 -0.00349 2.10453 D31 1.50499 -0.00860 0.00000 -0.09655 -0.09648 1.40852 D32 -1.41935 -0.00411 0.00000 -0.06065 -0.06046 -1.47981 D33 -0.29200 -0.00345 0.00000 -0.04099 -0.04092 -0.33292 D34 3.06684 0.00104 0.00000 -0.00509 -0.00490 3.06194 D35 -2.95015 -0.00602 0.00000 -0.10817 -0.10824 -3.05840 D36 0.40869 -0.00153 0.00000 -0.07227 -0.07223 0.33646 D37 -1.50470 0.01075 0.00000 0.07594 0.07619 -1.42851 D38 0.17632 0.00526 0.00000 0.06516 0.06516 0.24148 D39 3.03332 0.00771 0.00000 0.03951 0.03972 3.07304 D40 1.41770 0.00627 0.00000 0.04054 0.04079 1.45849 D41 3.09872 0.00078 0.00000 0.02976 0.02976 3.12848 D42 -0.32747 0.00322 0.00000 0.00411 0.00432 -0.32315 Item Value Threshold Converged? Maximum Force 0.017900 0.000450 NO RMS Force 0.004736 0.000300 NO Maximum Displacement 0.184051 0.001800 NO RMS Displacement 0.057837 0.001200 NO Predicted change in Energy=-1.161642D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.855429 0.746469 -2.541938 2 6 0 0.008410 1.240868 -1.602175 3 6 0 0.749602 0.408356 -0.790674 4 6 0 -1.016281 -0.098560 0.760269 5 6 0 -1.957005 0.644719 0.083325 6 6 0 -2.631465 0.209092 -1.024925 7 1 0 -1.405765 1.383468 -3.206439 8 1 0 -0.075530 2.277682 -1.325426 9 1 0 -1.994212 1.698413 0.303658 10 1 0 -2.616251 -0.830287 -1.295834 11 1 0 -3.398872 0.808603 -1.473835 12 1 0 -0.788918 -0.282830 -2.840744 13 1 0 1.568049 0.741984 -0.181613 14 1 0 0.887750 -0.617771 -1.083014 15 1 0 -0.979953 -1.165268 0.637488 16 1 0 -0.582318 0.277263 1.666502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368870 0.000000 3 C 2.399453 1.378759 0.000000 4 C 3.412407 2.902619 2.404315 0.000000 5 C 2.848830 2.656908 2.854026 1.376836 0.000000 6 C 2.396749 2.892528 3.395025 2.427011 1.368533 7 H 1.072473 2.143336 3.381179 4.252396 3.416455 8 H 2.105411 1.076392 2.112151 3.298736 2.862009 9 H 3.209430 2.802149 3.223403 2.096176 1.077127 10 H 2.671971 3.357436 3.621932 2.706084 2.124224 11 H 2.759312 3.436989 4.223357 3.389823 2.128517 12 H 1.073856 2.119303 2.654726 3.612886 3.282522 13 H 3.382958 2.167799 1.073368 2.876182 3.536334 14 H 2.651091 2.120684 1.075864 2.700482 3.323681 15 H 3.712007 3.432556 2.739945 1.074365 2.130206 16 H 4.243314 3.458575 2.798019 1.072765 2.128670 6 7 8 9 10 6 C 0.000000 7 H 2.764146 0.000000 8 H 3.301842 2.471306 0.000000 9 H 2.095065 3.572987 2.582790 0.000000 10 H 1.074213 3.164869 4.014425 3.056081 0.000000 11 H 1.072310 2.702750 3.636594 2.433991 1.824867 12 H 2.633280 1.814051 3.059630 3.907086 2.454710 13 H 4.316372 4.290063 2.523495 3.720208 4.606723 14 H 3.615515 3.711347 3.061097 3.948831 3.516885 15 H 2.716610 4.631753 4.065085 3.056277 2.554881 16 H 3.383404 5.064317 3.634576 2.422902 3.760184 11 12 13 14 15 11 H 0.000000 12 H 3.141898 0.000000 13 H 5.132697 3.698178 0.000000 14 H 4.534579 2.452145 1.767559 0.000000 15 H 3.768955 3.593506 3.286465 2.597728 0.000000 16 H 4.251707 4.546609 2.873252 3.243767 1.816006 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 -1.195842 -1.197147 -0.193888 2 6 0 -1.343319 0.000129 0.453094 3 6 0 -1.186631 1.202269 -0.203628 4 6 0 1.217443 1.215343 -0.172169 5 6 0 1.313561 -0.010608 0.447091 6 6 0 1.200858 -1.211457 -0.199548 7 1 0 -1.355908 -2.137438 0.296447 8 1 0 -1.335848 0.004208 1.529452 9 1 0 1.246832 -0.018543 1.522120 10 1 0 1.248350 -1.257080 -1.271741 11 1 0 1.346693 -2.135354 0.324851 12 1 0 -1.206207 -1.230019 -1.267190 13 1 0 -1.475788 2.150057 0.208930 14 1 0 -1.246389 1.221775 -1.277654 15 1 0 1.349947 1.295520 -1.235313 16 1 0 1.391895 2.115696 0.384387 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4837660 3.4312038 2.2591334 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.0687057767 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.68D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Chair+Boat Transition Structures\Exercise (e)\QST2_Trial2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999953 0.002294 0.000670 -0.009385 Ang= 1.11 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724260. 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) = -231.586149780 A.U. after 13 cycles NFock= 13 Conv=0.33D-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 -0.010197083 -0.001719657 0.007492486 2 6 0.009507250 -0.002940254 -0.008115339 3 6 -0.002153495 -0.010758824 0.006186828 4 6 0.012041765 0.005543034 -0.010449264 5 6 -0.011733426 -0.006661882 0.008624484 6 6 0.010996080 0.004724031 -0.005355758 7 1 -0.000797660 0.001745236 0.002878058 8 1 0.005309041 0.000814000 -0.004936033 9 1 -0.005022425 -0.001894674 0.003369247 10 1 -0.001797657 0.000103673 0.001383532 11 1 0.001810017 0.000664234 -0.001460802 12 1 0.001842836 0.000717808 -0.000909654 13 1 -0.008222862 0.008649482 0.006747522 14 1 -0.005031136 -0.000671217 -0.001822407 15 1 0.000976566 0.000520410 -0.001662784 16 1 0.002472187 0.001164601 -0.001970116 ------------------------------------------------------------------- Cartesian Forces: Max 0.012041765 RMS 0.005688753 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010734982 RMS 0.003024473 Search for a saddle point. Step number 8 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07277 0.00634 0.01339 0.01693 0.01886 Eigenvalues --- 0.02438 0.03611 0.04929 0.05478 0.05705 Eigenvalues --- 0.05937 0.06167 0.06470 0.06663 0.07221 Eigenvalues --- 0.07809 0.07923 0.08099 0.08532 0.08801 Eigenvalues --- 0.09217 0.09542 0.13852 0.15383 0.15545 Eigenvalues --- 0.16977 0.18231 0.31421 0.34419 0.34456 Eigenvalues --- 0.34457 0.34460 0.34463 0.34463 0.34471 Eigenvalues --- 0.34625 0.34732 0.37533 0.39017 0.39423 Eigenvalues --- 0.41627 0.512931000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R10 D39 R5 1 0.72699 -0.46984 -0.12743 -0.12290 -0.12205 D3 D36 A1 A25 A16 1 0.12068 -0.11638 0.11613 0.11316 -0.11287 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05719 0.10363 -0.00641 -0.07277 2 R2 -0.51009 -0.46984 -0.00024 0.00634 3 R3 0.00696 0.00052 -0.02243 0.01339 4 R4 0.00577 0.00187 -0.00014 0.01693 5 R5 -0.03837 -0.12205 -0.00352 0.01886 6 R6 0.00220 0.00273 0.00631 0.02438 7 R7 0.52999 0.72699 -0.00187 0.03611 8 R8 -0.00115 -0.00180 0.00186 0.04929 9 R9 -0.00051 0.00460 -0.00459 0.05478 10 R10 -0.04259 -0.12743 0.00547 0.05705 11 R11 -0.00029 0.00358 -0.00461 0.05937 12 R12 -0.00106 0.00013 0.00154 0.06167 13 R13 0.05226 0.11213 -0.00078 0.06470 14 R14 0.00209 -0.00108 -0.00092 0.06663 15 R15 0.00572 0.00176 -0.00050 0.07221 16 R16 0.00698 0.00058 0.00082 0.07809 17 A1 0.08325 0.11613 -0.00113 0.07923 18 A2 0.01615 -0.00746 0.00122 0.08099 19 A3 0.00741 -0.01231 0.00419 0.08532 20 A4 0.02257 -0.00163 -0.00046 0.08801 21 A5 0.00719 -0.01213 0.00073 0.09217 22 A6 -0.06020 -0.01375 0.00349 0.09542 23 A7 0.00597 0.02127 -0.00007 0.13852 24 A8 -0.00871 -0.02377 0.00049 0.15383 25 A9 0.00794 0.00645 0.00029 0.15545 26 A10 -0.12924 -0.10420 -0.00418 0.16977 27 A11 -0.05190 0.05305 0.00131 0.18231 28 A12 -0.02965 0.02232 0.00245 0.31421 29 A13 -0.06606 0.03421 -0.00026 0.34419 30 A14 0.02713 -0.02968 -0.00007 0.34456 31 A15 0.17356 -0.02386 0.00007 0.34457 32 A16 -0.10884 -0.11287 0.00007 0.34460 33 A17 0.02048 -0.01272 0.00000 0.34463 34 A18 -0.03447 0.01060 0.00005 0.34463 35 A19 0.00815 0.02652 -0.00016 0.34471 36 A20 0.02642 0.02866 0.00006 0.34625 37 A21 0.01572 -0.00762 0.00106 0.34732 38 A22 0.00414 0.01933 0.00043 0.37533 39 A23 0.00881 0.00318 -0.00066 0.39017 40 A24 -0.00893 -0.02002 0.00196 0.39423 41 A25 0.07415 0.11316 0.00159 0.41627 42 A26 0.02591 -0.00218 -0.00761 0.51293 43 A27 0.04612 -0.00040 0.000001000.00000 44 A28 -0.00585 -0.02254 0.000001000.00000 45 A29 -0.02363 -0.01052 0.000001000.00000 46 A30 -0.01470 -0.00128 0.000001000.00000 47 D1 0.09344 0.04556 0.000001000.00000 48 D2 0.07008 0.02786 0.000001000.00000 49 D3 0.18214 0.12068 0.000001000.00000 50 D4 0.15877 0.10298 0.000001000.00000 51 D5 0.03523 -0.00626 0.000001000.00000 52 D6 0.01187 -0.02396 0.000001000.00000 53 D7 0.00247 -0.00448 0.000001000.00000 54 D8 -0.00206 0.00720 0.000001000.00000 55 D9 0.00238 0.00895 0.000001000.00000 56 D10 -0.04089 -0.02595 0.000001000.00000 57 D11 -0.04542 -0.01427 0.000001000.00000 58 D12 -0.04098 -0.01252 0.000001000.00000 59 D13 0.01717 -0.00987 0.000001000.00000 60 D14 0.01265 0.00181 0.000001000.00000 61 D15 0.01708 0.00356 0.000001000.00000 62 D16 0.01891 0.08204 0.000001000.00000 63 D17 0.22396 0.09778 0.000001000.00000 64 D18 -0.02984 -0.00812 0.000001000.00000 65 D19 0.03976 0.09523 0.000001000.00000 66 D20 0.24481 0.11096 0.000001000.00000 67 D21 -0.00899 0.00506 0.000001000.00000 68 D22 -0.00076 -0.01394 0.000001000.00000 69 D23 -0.00820 -0.00837 0.000001000.00000 70 D24 0.00590 -0.01725 0.000001000.00000 71 D25 -0.13560 0.01159 0.000001000.00000 72 D26 -0.14305 0.01716 0.000001000.00000 73 D27 -0.12895 0.00828 0.000001000.00000 74 D28 0.04337 -0.01663 0.000001000.00000 75 D29 0.03592 -0.01106 0.000001000.00000 76 D30 0.05002 -0.01994 0.000001000.00000 77 D31 -0.01333 -0.05693 0.000001000.00000 78 D32 -0.03086 -0.06547 0.000001000.00000 79 D33 0.02690 0.02140 0.000001000.00000 80 D34 0.00938 0.01286 0.000001000.00000 81 D35 -0.11530 -0.10784 0.000001000.00000 82 D36 -0.13282 -0.11638 0.000001000.00000 83 D37 -0.08632 -0.05440 0.000001000.00000 84 D38 -0.01269 0.00746 0.000001000.00000 85 D39 -0.18265 -0.12290 0.000001000.00000 86 D40 -0.06633 -0.04270 0.000001000.00000 87 D41 0.00729 0.01916 0.000001000.00000 88 D42 -0.16266 -0.11120 0.000001000.00000 RFO step: Lambda0=5.597753134D-04 Lambda=-1.86434833D-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)= 0.05574724 RMS(Int)= 0.00213121 Iteration 2 RMS(Cart)= 0.00297163 RMS(Int)= 0.00044123 Iteration 3 RMS(Cart)= 0.00000547 RMS(Int)= 0.00044121 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00044121 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58679 -0.00161 0.00000 0.01250 0.01234 2.59913 R2 4.52920 -0.00216 0.00000 -0.21250 -0.21268 4.31652 R3 2.02668 -0.00034 0.00000 -0.00080 -0.00080 2.02588 R4 2.02929 -0.00032 0.00000 -0.00120 -0.00120 2.02810 R5 2.60548 -0.00151 0.00000 -0.01191 -0.01210 2.59338 R6 2.03409 -0.00090 0.00000 -0.00099 -0.00099 2.03309 R7 4.54350 -0.01073 0.00000 -0.12926 -0.12908 4.41441 R8 2.02837 0.00025 0.00000 -0.00171 -0.00171 2.02666 R9 2.03309 0.00049 0.00000 -0.00327 -0.00327 2.02982 R10 2.60184 -0.00080 0.00000 -0.01102 -0.01078 2.59106 R11 2.03026 -0.00029 0.00000 -0.00115 -0.00115 2.02911 R12 2.02723 -0.00026 0.00000 -0.00072 -0.00072 2.02652 R13 2.58615 -0.00256 0.00000 0.00884 0.00894 2.59509 R14 2.03548 -0.00099 0.00000 -0.00070 -0.00070 2.03478 R15 2.02997 -0.00047 0.00000 -0.00147 -0.00147 2.02850 R16 2.02637 -0.00031 0.00000 -0.00041 -0.00041 2.02596 A1 1.68512 0.00233 0.00000 0.05700 0.05656 1.74168 A2 2.13492 -0.00107 0.00000 -0.01352 -0.01467 2.12025 A3 2.09224 -0.00040 0.00000 -0.00772 -0.00756 2.08468 A4 1.71640 0.00139 0.00000 0.01000 0.01065 1.72705 A5 1.57790 -0.00297 0.00000 -0.02339 -0.02319 1.55471 A6 2.01383 0.00119 0.00000 0.00686 0.00663 2.02046 A7 2.12379 0.00058 0.00000 -0.00366 -0.00380 2.11999 A8 2.06598 -0.00082 0.00000 -0.00389 -0.00401 2.06197 A9 2.06259 -0.00045 0.00000 -0.00006 -0.00033 2.06226 A10 1.68317 0.00429 0.00000 0.03505 0.03469 1.71786 A11 2.16060 -0.00281 0.00000 -0.02733 -0.02743 2.13318 A12 2.07716 -0.00095 0.00000 0.00499 0.00529 2.08245 A13 1.83334 -0.00335 0.00000 -0.05441 -0.05442 1.77892 A14 1.63935 -0.00524 0.00000 -0.05418 -0.05411 1.58524 A15 1.93128 0.00566 0.00000 0.05746 0.05541 1.98670 A16 1.64170 0.00435 0.00000 0.04769 0.04791 1.68962 A17 1.68180 -0.00577 0.00000 -0.06530 -0.06538 1.61642 A18 1.74564 -0.00024 0.00000 -0.01275 -0.01311 1.73253 A19 2.09776 0.00033 0.00000 0.00375 0.00447 2.10223 A20 2.09741 -0.00079 0.00000 -0.00099 -0.00103 2.09638 A21 2.01606 0.00105 0.00000 0.00843 0.00736 2.02342 A22 2.16886 0.00014 0.00000 -0.01094 -0.01143 2.15743 A23 2.03883 0.00001 0.00000 0.00592 0.00572 2.04455 A24 2.04881 -0.00082 0.00000 -0.00372 -0.00380 2.04501 A25 1.64687 0.00310 0.00000 0.05700 0.05679 1.70366 A26 1.61763 -0.00359 0.00000 -0.02326 -0.02315 1.59448 A27 1.71124 0.00116 0.00000 0.01097 0.01107 1.72232 A28 2.10046 0.00027 0.00000 -0.00366 -0.00378 2.09668 A29 2.11035 -0.00068 0.00000 -0.00691 -0.00784 2.10250 A30 2.03254 0.00017 0.00000 -0.00346 -0.00364 2.02891 D1 1.36896 -0.00692 0.00000 -0.08234 -0.08272 1.28624 D2 -1.50352 -0.00387 0.00000 -0.04979 -0.05004 -1.55357 D3 -3.09542 -0.00394 0.00000 -0.03510 -0.03561 -3.13103 D4 0.31528 -0.00090 0.00000 -0.00254 -0.00294 0.31234 D5 -0.27612 -0.00475 0.00000 -0.08722 -0.08719 -0.36330 D6 3.13458 -0.00171 0.00000 -0.05467 -0.05451 3.08007 D7 -0.00161 0.00052 0.00000 0.00916 0.00892 0.00731 D8 -2.10857 0.00035 0.00000 0.00986 0.01019 -2.09838 D9 2.12913 0.00069 0.00000 0.01627 0.01685 2.14599 D10 -2.16774 0.00070 0.00000 0.00629 0.00544 -2.16230 D11 2.00849 0.00054 0.00000 0.00700 0.00671 2.01520 D12 -0.03699 0.00088 0.00000 0.01340 0.01337 -0.02362 D13 2.09536 -0.00012 0.00000 0.00244 0.00186 2.09722 D14 -0.01159 -0.00029 0.00000 0.00314 0.00313 -0.00847 D15 -2.05708 0.00005 0.00000 0.00954 0.00979 -2.04728 D16 -1.38562 0.00591 0.00000 0.09072 0.09072 -1.29490 D17 2.92634 0.00798 0.00000 0.14375 0.14394 3.07028 D18 0.32706 0.00212 0.00000 0.04906 0.04892 0.37599 D19 1.48736 0.00282 0.00000 0.05766 0.05749 1.54486 D20 -0.48386 0.00489 0.00000 0.11069 0.11072 -0.37314 D21 -3.08314 -0.00097 0.00000 0.01600 0.01570 -3.06744 D22 0.03485 -0.00013 0.00000 -0.00137 -0.00106 0.03380 D23 2.14691 0.00010 0.00000 0.00090 0.00027 2.14718 D24 -2.08775 -0.00035 0.00000 -0.00987 -0.00956 -2.09731 D25 2.26161 -0.00254 0.00000 -0.03530 -0.03560 2.22601 D26 -1.90952 -0.00232 0.00000 -0.03304 -0.03427 -1.94379 D27 0.13901 -0.00277 0.00000 -0.04380 -0.04410 0.09491 D28 -2.05605 0.00111 0.00000 -0.00231 -0.00126 -2.05732 D29 0.05601 0.00133 0.00000 -0.00004 0.00006 0.05607 D30 2.10453 0.00088 0.00000 -0.01081 -0.00976 2.09477 D31 1.40852 -0.00667 0.00000 -0.10074 -0.10063 1.30789 D32 -1.47981 -0.00346 0.00000 -0.05963 -0.05945 -1.53926 D33 -0.33292 -0.00259 0.00000 -0.05374 -0.05376 -0.38668 D34 3.06194 0.00061 0.00000 -0.01263 -0.01259 3.04935 D35 -3.05840 -0.00444 0.00000 -0.08654 -0.08648 3.13831 D36 0.33646 -0.00124 0.00000 -0.04543 -0.04530 0.29116 D37 -1.42851 0.00739 0.00000 0.09227 0.09228 -1.33623 D38 0.24148 0.00509 0.00000 0.09861 0.09847 0.33995 D39 3.07304 0.00422 0.00000 0.04488 0.04497 3.11801 D40 1.45849 0.00428 0.00000 0.05221 0.05235 1.51084 D41 3.12848 0.00198 0.00000 0.05855 0.05855 -3.09616 D42 -0.32315 0.00110 0.00000 0.00482 0.00504 -0.31810 Item Value Threshold Converged? Maximum Force 0.010735 0.000450 NO RMS Force 0.003024 0.000300 NO Maximum Displacement 0.151402 0.001800 NO RMS Displacement 0.056354 0.001200 NO Predicted change in Energy=-9.755130D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.898075 0.734714 -2.505803 2 6 0 0.029860 1.227142 -1.618007 3 6 0 0.727706 0.396937 -0.777097 4 6 0 -0.989992 -0.085385 0.730820 5 6 0 -1.969456 0.635350 0.097420 6 6 0 -2.589037 0.224745 -1.057301 7 1 0 -1.436435 1.382021 -3.169472 8 1 0 0.004588 2.277887 -1.388257 9 1 0 -2.065313 1.674114 0.364227 10 1 0 -2.559504 -0.808569 -1.346531 11 1 0 -3.364827 0.818659 -1.498661 12 1 0 -0.856410 -0.298347 -2.793653 13 1 0 1.498902 0.759468 -0.125942 14 1 0 0.823065 -0.643749 -1.025381 15 1 0 -0.901824 -1.143176 0.568773 16 1 0 -0.541438 0.290391 1.629489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375402 0.000000 3 C 2.397015 1.372356 0.000000 4 C 3.340171 2.877467 2.336008 0.000000 5 C 2.816825 2.700032 2.845400 1.371132 0.000000 6 C 2.284202 2.859687 3.333009 2.418781 1.373265 7 H 1.072051 2.140339 3.373033 4.191046 3.393259 8 H 2.108339 1.075867 2.105799 3.326369 2.966819 9 H 3.237591 2.918697 3.276394 2.094408 1.076758 10 H 2.546759 3.304939 3.547287 2.702175 2.125571 11 H 2.665755 3.421258 4.177001 3.380492 2.127943 12 H 1.073223 2.120079 2.656942 3.533427 3.235578 13 H 3.377846 2.145474 1.072461 2.764491 3.477758 14 H 2.655962 2.116746 1.074135 2.585186 3.270314 15 H 3.602708 3.356851 2.615087 1.073757 2.127243 16 H 4.174356 3.427844 2.722817 1.072387 2.122608 6 7 8 9 10 6 C 0.000000 7 H 2.670027 0.000000 8 H 3.324427 2.460051 0.000000 9 H 2.096592 3.601088 2.778531 0.000000 10 H 1.073436 3.063181 4.012794 3.055263 0.000000 11 H 1.072093 2.612983 3.673485 2.427117 1.821966 12 H 2.508095 1.816949 3.058339 3.914621 2.292383 13 H 4.226653 4.273973 2.476289 3.712206 4.518764 14 H 3.521043 3.715671 3.055739 3.955532 3.401775 15 H 2.713302 4.542785 4.044159 3.054942 2.555044 16 H 3.378728 5.002269 3.654460 2.416148 3.759919 11 12 13 14 15 11 H 0.000000 12 H 3.035929 0.000000 13 H 5.054080 3.712566 0.000000 14 H 4.461062 2.463072 1.798544 0.000000 15 H 3.766891 3.467233 3.141045 2.401249 0.000000 16 H 4.246871 4.473254 2.732135 3.127750 1.819370 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 -1.126865 -1.208374 -0.186044 2 6 0 -1.363172 -0.007209 0.440926 3 6 0 -1.169135 1.188197 -0.204608 4 6 0 1.166417 1.220078 -0.171248 5 6 0 1.336833 0.004907 0.440571 6 6 0 1.157294 -1.198559 -0.196055 7 1 0 -1.287493 -2.142492 0.314871 8 1 0 -1.428686 0.000440 1.514770 9 1 0 1.349838 -0.005502 1.517200 10 1 0 1.178237 -1.249450 -1.268079 11 1 0 1.325369 -2.119904 0.325729 12 1 0 -1.114125 -1.250223 -1.258375 13 1 0 -1.410112 2.129227 0.249886 14 1 0 -1.169642 1.212141 -1.278475 15 1 0 1.229502 1.304923 -1.239787 16 1 0 1.318874 2.126603 0.381004 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5106522 3.5521179 2.3116675 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.6997256249 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.50D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Chair+Boat Transition Structures\Exercise (e)\QST2_Trial2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 0.000878 -0.000613 -0.004855 Ang= 0.57 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724412. 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) = -231.595646486 A.U. after 12 cycles NFock= 12 Conv=0.88D-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 -0.013887264 -0.002665864 0.008145983 2 6 0.007969837 -0.003067349 -0.003968628 3 6 -0.002512129 -0.003371732 0.004043822 4 6 0.006891800 0.005089548 -0.006053815 5 6 -0.006273504 -0.005033412 0.009423138 6 6 0.011041412 0.005336790 -0.011142755 7 1 0.000157156 0.000942465 0.000493784 8 1 0.003734686 0.000530045 -0.003516817 9 1 -0.003396878 -0.001499797 0.002561185 10 1 -0.002722460 -0.000600926 0.002000825 11 1 -0.000063435 -0.000145644 -0.000538945 12 1 0.002654908 0.000918424 -0.002905882 13 1 -0.003968376 0.003614960 0.003297787 14 1 -0.000925234 -0.000226152 -0.000985522 15 1 -0.000076843 0.000217767 -0.000349678 16 1 0.001376323 -0.000039123 -0.000504482 ------------------------------------------------------------------- Cartesian Forces: Max 0.013887264 RMS 0.004671602 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004741958 RMS 0.001873630 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 --- -0.07447 0.00630 0.01494 0.01623 0.01890 Eigenvalues --- 0.02422 0.03746 0.05055 0.05626 0.05830 Eigenvalues --- 0.05979 0.06182 0.06428 0.06603 0.07063 Eigenvalues --- 0.07905 0.08013 0.08152 0.08501 0.09125 Eigenvalues --- 0.09276 0.09548 0.14522 0.15253 0.15386 Eigenvalues --- 0.17178 0.18597 0.31231 0.34421 0.34457 Eigenvalues --- 0.34457 0.34461 0.34463 0.34463 0.34471 Eigenvalues --- 0.34625 0.34733 0.37502 0.39000 0.39315 Eigenvalues --- 0.41614 0.511781000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R10 D20 R5 1 0.69855 -0.50299 -0.12713 0.12353 -0.12195 A1 A25 D36 D35 D17 1 0.12125 0.11972 -0.11927 -0.11848 0.11563 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05749 0.10582 0.00204 -0.07447 2 R2 -0.49617 -0.50299 -0.00032 0.00630 3 R3 0.00749 0.00067 -0.01476 0.01494 4 R4 0.00630 0.00182 0.00308 0.01623 5 R5 -0.03623 -0.12195 -0.00308 0.01890 6 R6 0.00260 0.00273 0.00286 0.02422 7 R7 0.54866 0.69855 -0.00093 0.03746 8 R8 -0.00064 -0.00181 0.00080 0.05055 9 R9 0.00010 0.00419 -0.00054 0.05626 10 R10 -0.04116 -0.12713 0.00099 0.05830 11 R11 0.00016 0.00338 -0.00336 0.05979 12 R12 -0.00063 0.00023 -0.00119 0.06182 13 R13 0.05234 0.11450 -0.00080 0.06428 14 R14 0.00245 -0.00107 -0.00058 0.06603 15 R15 0.00627 0.00170 -0.00017 0.07063 16 R16 0.00748 0.00076 -0.00072 0.07905 17 A1 0.07620 0.12125 0.00035 0.08013 18 A2 0.01459 -0.01248 0.00086 0.08152 19 A3 0.00650 -0.01456 0.00163 0.08501 20 A4 0.02197 0.00168 -0.00011 0.09125 21 A5 0.01234 -0.01169 0.00128 0.09276 22 A6 -0.06346 -0.01530 -0.00096 0.09548 23 A7 0.00874 0.02039 0.00077 0.14522 24 A8 -0.00844 -0.02358 0.00021 0.15253 25 A9 0.00716 0.00638 0.00040 0.15386 26 A10 -0.13617 -0.09739 -0.00215 0.17178 27 A11 -0.05248 0.04587 0.00135 0.18597 28 A12 -0.03350 0.01960 0.00245 0.31231 29 A13 -0.06504 0.02510 0.00043 0.34421 30 A14 0.03576 -0.03511 0.00006 0.34457 31 A15 0.16354 -0.01968 0.00003 0.34457 32 A16 -0.11631 -0.10350 0.00028 0.34461 33 A17 0.02982 -0.02092 0.00007 0.34463 34 A18 -0.03310 0.00982 0.00023 0.34463 35 A19 0.00402 0.02404 0.00007 0.34471 36 A20 0.02774 0.02772 0.00008 0.34625 37 A21 0.01376 -0.00835 0.00071 0.34733 38 A22 0.00539 0.01575 0.00117 0.37502 39 A23 0.00853 0.00447 0.00112 0.39000 40 A24 -0.00769 -0.01918 0.00367 0.39315 41 A25 0.06765 0.11972 0.00230 0.41614 42 A26 0.03159 -0.00351 -0.00101 0.51178 43 A27 0.04786 0.00304 0.000001000.00000 44 A28 -0.00850 -0.02492 0.000001000.00000 45 A29 -0.02783 -0.01440 0.000001000.00000 46 A30 -0.01566 -0.00415 0.000001000.00000 47 D1 0.10618 0.03086 0.000001000.00000 48 D2 0.07690 0.01797 0.000001000.00000 49 D3 0.19128 0.11232 0.000001000.00000 50 D4 0.16201 0.09943 0.000001000.00000 51 D5 0.04616 -0.02261 0.000001000.00000 52 D6 0.01688 -0.03550 0.000001000.00000 53 D7 0.00165 -0.00299 0.000001000.00000 54 D8 -0.00230 0.01011 0.000001000.00000 55 D9 0.00288 0.01465 0.000001000.00000 56 D10 -0.04429 -0.02769 0.000001000.00000 57 D11 -0.04824 -0.01459 0.000001000.00000 58 D12 -0.04306 -0.01005 0.000001000.00000 59 D13 0.01671 -0.01032 0.000001000.00000 60 D14 0.01276 0.00278 0.000001000.00000 61 D15 0.01794 0.00732 0.000001000.00000 62 D16 0.00558 0.09402 0.000001000.00000 63 D17 0.20526 0.11563 0.000001000.00000 64 D18 -0.03851 0.00073 0.000001000.00000 65 D19 0.03227 0.10193 0.000001000.00000 66 D20 0.23194 0.12353 0.000001000.00000 67 D21 -0.01183 0.00863 0.000001000.00000 68 D22 -0.00266 -0.01607 0.000001000.00000 69 D23 -0.00819 -0.00813 0.000001000.00000 70 D24 0.00760 -0.01967 0.000001000.00000 71 D25 -0.13058 0.00598 0.000001000.00000 72 D26 -0.13611 0.01392 0.000001000.00000 73 D27 -0.12032 0.00239 0.000001000.00000 74 D28 0.03880 -0.01982 0.000001000.00000 75 D29 0.03327 -0.01188 0.000001000.00000 76 D30 0.04906 -0.02341 0.000001000.00000 77 D31 0.00071 -0.07246 0.000001000.00000 78 D32 -0.02279 -0.07325 0.000001000.00000 79 D33 0.03550 0.01033 0.000001000.00000 80 D34 0.01200 0.00954 0.000001000.00000 81 D35 -0.10444 -0.11848 0.000001000.00000 82 D36 -0.12794 -0.11927 0.000001000.00000 83 D37 -0.09910 -0.03606 0.000001000.00000 84 D38 -0.02328 0.02651 0.000001000.00000 85 D39 -0.19175 -0.11252 0.000001000.00000 86 D40 -0.07307 -0.03159 0.000001000.00000 87 D41 0.00274 0.03098 0.000001000.00000 88 D42 -0.16572 -0.10805 0.000001000.00000 RFO step: Lambda0=5.592798839D-05 Lambda=-1.00686691D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.739 Iteration 1 RMS(Cart)= 0.04905837 RMS(Int)= 0.00168772 Iteration 2 RMS(Cart)= 0.00247490 RMS(Int)= 0.00041878 Iteration 3 RMS(Cart)= 0.00000403 RMS(Int)= 0.00041877 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00041877 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59913 0.00273 0.00000 0.01019 0.00991 2.60904 R2 4.31652 -0.00441 0.00000 -0.16683 -0.16688 4.14964 R3 2.02588 0.00018 0.00000 0.00085 0.00085 2.02673 R4 2.02810 0.00000 0.00000 -0.00035 -0.00035 2.02775 R5 2.59338 -0.00062 0.00000 0.00316 0.00285 2.59623 R6 2.03309 -0.00032 0.00000 0.00033 0.00033 2.03343 R7 4.41441 -0.00425 0.00000 -0.20906 -0.20901 4.20540 R8 2.02666 0.00037 0.00000 0.00044 0.00044 2.02710 R9 2.02982 0.00036 0.00000 -0.00183 -0.00183 2.02799 R10 2.59106 -0.00053 0.00000 0.00532 0.00565 2.59671 R11 2.02911 -0.00017 0.00000 -0.00136 -0.00136 2.02774 R12 2.02652 0.00014 0.00000 0.00060 0.00060 2.02712 R13 2.59509 0.00305 0.00000 0.01238 0.01264 2.60774 R14 2.03478 -0.00051 0.00000 0.00034 0.00034 2.03512 R15 2.02850 -0.00004 0.00000 -0.00046 -0.00046 2.02804 R16 2.02596 0.00019 0.00000 0.00109 0.00109 2.02705 A1 1.74168 0.00131 0.00000 0.03485 0.03417 1.77585 A2 2.12025 -0.00061 0.00000 -0.01413 -0.01527 2.10498 A3 2.08468 -0.00052 0.00000 -0.00799 -0.00869 2.07599 A4 1.72705 0.00137 0.00000 0.01811 0.01880 1.74586 A5 1.55471 -0.00009 0.00000 0.01530 0.01553 1.57025 A6 2.02046 0.00019 0.00000 -0.00264 -0.00343 2.01703 A7 2.11999 0.00075 0.00000 -0.00167 -0.00169 2.11831 A8 2.06197 -0.00065 0.00000 -0.00327 -0.00353 2.05843 A9 2.06226 -0.00052 0.00000 -0.00393 -0.00423 2.05803 A10 1.71786 0.00220 0.00000 0.04422 0.04367 1.76153 A11 2.13318 -0.00085 0.00000 -0.02206 -0.02176 2.11141 A12 2.08245 -0.00055 0.00000 -0.00161 -0.00103 2.08142 A13 1.77892 -0.00154 0.00000 -0.03671 -0.03610 1.74282 A14 1.58524 -0.00236 0.00000 -0.03164 -0.03152 1.55372 A15 1.98670 0.00206 0.00000 0.03333 0.03250 2.01920 A16 1.68962 0.00221 0.00000 0.05790 0.05798 1.74760 A17 1.61642 -0.00325 0.00000 -0.04771 -0.04759 1.56883 A18 1.73253 0.00070 0.00000 0.00353 0.00305 1.73558 A19 2.10223 0.00024 0.00000 -0.00564 -0.00506 2.09717 A20 2.09638 -0.00034 0.00000 -0.00006 -0.00062 2.09576 A21 2.02342 0.00019 0.00000 -0.00049 -0.00070 2.02272 A22 2.15743 -0.00004 0.00000 -0.01553 -0.01629 2.14114 A23 2.04455 -0.00018 0.00000 0.00297 0.00288 2.04743 A24 2.04501 -0.00029 0.00000 0.00128 0.00119 2.04620 A25 1.70366 0.00275 0.00000 0.04989 0.04987 1.75352 A26 1.59448 -0.00134 0.00000 0.00058 0.00088 1.59536 A27 1.72232 0.00099 0.00000 0.01811 0.01793 1.74025 A28 2.09668 -0.00026 0.00000 -0.00918 -0.01022 2.08646 A29 2.10250 -0.00047 0.00000 -0.00548 -0.00672 2.09579 A30 2.02891 -0.00015 0.00000 -0.01013 -0.01067 2.01824 D1 1.28624 -0.00392 0.00000 -0.08002 -0.08035 1.20589 D2 -1.55357 -0.00222 0.00000 -0.04588 -0.04597 -1.59954 D3 -3.13103 -0.00155 0.00000 -0.03881 -0.03946 3.11269 D4 0.31234 0.00015 0.00000 -0.00468 -0.00508 0.30726 D5 -0.36330 -0.00447 0.00000 -0.11636 -0.11624 -0.47954 D6 3.08007 -0.00277 0.00000 -0.08223 -0.08186 2.99821 D7 0.00731 0.00025 0.00000 0.00583 0.00524 0.01254 D8 -2.09838 0.00045 0.00000 0.00971 0.00941 -2.08897 D9 2.14599 0.00075 0.00000 0.01803 0.01818 2.16416 D10 -2.16230 0.00006 0.00000 0.00433 0.00375 -2.15855 D11 2.01520 0.00026 0.00000 0.00821 0.00793 2.02312 D12 -0.02362 0.00056 0.00000 0.01653 0.01669 -0.00693 D13 2.09722 -0.00020 0.00000 0.00338 0.00306 2.10027 D14 -0.00847 0.00001 0.00000 0.00727 0.00723 -0.00124 D15 -2.04728 0.00030 0.00000 0.01559 0.01599 -2.03129 D16 -1.29490 0.00357 0.00000 0.07485 0.07507 -1.21984 D17 3.07028 0.00423 0.00000 0.09698 0.09735 -3.11555 D18 0.37599 0.00199 0.00000 0.06327 0.06331 0.43930 D19 1.54486 0.00186 0.00000 0.04082 0.04081 1.58567 D20 -0.37314 0.00251 0.00000 0.06295 0.06309 -0.31005 D21 -3.06744 0.00027 0.00000 0.02924 0.02906 -3.03838 D22 0.03380 -0.00042 0.00000 -0.00545 -0.00464 0.02916 D23 2.14718 -0.00045 0.00000 -0.01188 -0.01203 2.13515 D24 -2.09731 -0.00083 0.00000 -0.02173 -0.02170 -2.11901 D25 2.22601 -0.00104 0.00000 -0.02522 -0.02494 2.20107 D26 -1.94379 -0.00107 0.00000 -0.03165 -0.03233 -1.97612 D27 0.09491 -0.00145 0.00000 -0.04150 -0.04200 0.05291 D28 -2.05732 0.00034 0.00000 -0.00264 -0.00161 -2.05892 D29 0.05607 0.00032 0.00000 -0.00907 -0.00900 0.04707 D30 2.09477 -0.00007 0.00000 -0.01892 -0.01867 2.07610 D31 1.30789 -0.00474 0.00000 -0.09584 -0.09583 1.21206 D32 -1.53926 -0.00266 0.00000 -0.05149 -0.05156 -1.59082 D33 -0.38668 -0.00231 0.00000 -0.07380 -0.07373 -0.46042 D34 3.04935 -0.00023 0.00000 -0.02944 -0.02947 3.01989 D35 3.13831 -0.00261 0.00000 -0.05508 -0.05491 3.08340 D36 0.29116 -0.00053 0.00000 -0.01073 -0.01064 0.28052 D37 -1.33623 0.00461 0.00000 0.10005 0.09995 -1.23629 D38 0.33995 0.00463 0.00000 0.12876 0.12841 0.46836 D39 3.11801 0.00180 0.00000 0.04787 0.04793 -3.11725 D40 1.51084 0.00254 0.00000 0.05594 0.05598 1.56682 D41 -3.09616 0.00256 0.00000 0.08466 0.08444 -3.01172 D42 -0.31810 -0.00027 0.00000 0.00377 0.00396 -0.31415 Item Value Threshold Converged? Maximum Force 0.004742 0.000450 NO RMS Force 0.001874 0.000300 NO Maximum Displacement 0.146242 0.001800 NO RMS Displacement 0.049810 0.001200 NO Predicted change in Energy=-5.718316D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.932193 0.723708 -2.482825 2 6 0 0.040026 1.208185 -1.630618 3 6 0 0.690796 0.383294 -0.745431 4 6 0 -0.945917 -0.066061 0.693898 5 6 0 -1.978351 0.627918 0.110218 6 6 0 -2.554337 0.242624 -1.083123 7 1 0 -1.451102 1.383393 -3.150514 8 1 0 0.063325 2.267413 -1.442570 9 1 0 -2.127229 1.647678 0.422820 10 1 0 -2.532700 -0.790766 -1.371874 11 1 0 -3.343696 0.828154 -1.512875 12 1 0 -0.890617 -0.304447 -2.787102 13 1 0 1.428316 0.770764 -0.069704 14 1 0 0.763374 -0.665300 -0.961934 15 1 0 -0.824436 -1.114676 0.501399 16 1 0 -0.493448 0.300317 1.594859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380647 0.000000 3 C 2.401773 1.373864 0.000000 4 C 3.273452 2.828279 2.225402 0.000000 5 C 2.797766 2.727832 2.813596 1.374121 0.000000 6 C 2.195896 2.821839 3.265687 2.416630 1.379954 7 H 1.072501 2.136410 3.372292 4.139521 3.388379 8 H 2.110975 1.076043 2.104668 3.320868 3.044263 9 H 3.274844 3.017740 3.302232 2.099019 1.076938 10 H 2.467684 3.268283 3.487373 2.703792 2.125221 11 H 2.601356 3.407031 4.130859 3.379173 2.130421 12 H 1.073040 2.119341 2.672504 3.489591 3.232171 13 H 3.375999 2.134276 1.072695 2.630655 3.414404 14 H 2.667846 2.116676 1.073169 2.454087 3.215429 15 H 3.506688 3.269323 2.468689 1.073036 2.126306 16 H 4.123016 3.393011 2.624171 1.072703 2.125187 6 7 8 9 10 6 C 0.000000 7 H 2.606259 0.000000 8 H 3.328833 2.447868 0.000000 9 H 2.103441 3.646329 2.943175 0.000000 10 H 1.073192 3.010046 4.012082 3.054725 0.000000 11 H 1.072670 2.563603 3.699216 2.428648 1.816177 12 H 2.443521 1.815217 3.054871 3.955199 2.221668 13 H 4.143364 4.261191 2.447022 3.695058 4.452378 14 H 3.441834 3.727054 3.053177 3.952594 3.323838 15 H 2.710263 4.468727 4.000708 3.055166 2.555824 16 H 3.379672 4.960718 3.661344 2.420392 3.761718 11 12 13 14 15 11 H 0.000000 12 H 2.987312 0.000000 13 H 4.985793 3.730654 0.000000 14 H 4.404766 2.489406 1.816728 0.000000 15 H 3.765443 3.387490 2.992646 2.205544 0.000000 16 H 4.249769 4.441291 2.585588 3.008190 1.818630 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 -1.096271 -1.202820 -0.177881 2 6 0 -1.370761 0.006172 0.429719 3 6 0 -1.107833 1.198827 -0.199524 4 6 0 1.117380 1.208654 -0.172237 5 6 0 1.357055 -0.003077 0.429821 6 6 0 1.099574 -1.207831 -0.191906 7 1 0 -1.281903 -2.126285 0.334968 8 1 0 -1.493318 0.016861 1.498706 9 1 0 1.449714 -0.011972 1.502728 10 1 0 1.118960 -1.265185 -1.263389 11 1 0 1.281681 -2.129610 0.325570 12 1 0 -1.102655 -1.258798 -1.249441 13 1 0 -1.301576 2.134600 0.287784 14 1 0 -1.076497 1.230370 -1.271771 15 1 0 1.128026 1.290534 -1.242092 16 1 0 1.282695 2.119937 0.368989 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5229261 3.6970740 2.3662744 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.2975150184 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.37D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Chair+Boat Transition Structures\Exercise (e)\QST2_Trial2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 0.000801 -0.002009 0.004319 Ang= 0.55 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724547. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.600911615 A.U. after 13 cycles NFock= 13 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 -0.008936959 -0.001382607 0.006633711 2 6 0.005961830 -0.002695758 -0.002885144 3 6 -0.003405664 0.001445422 0.001869366 4 6 0.001572280 0.004706162 -0.003710288 5 6 -0.003600319 -0.004634004 0.006160008 6 6 0.008330779 0.004617562 -0.006661522 7 1 0.000333693 0.000358082 -0.000411713 8 1 0.002000417 0.000053585 -0.001967928 9 1 -0.001834624 -0.001328161 0.001413704 10 1 -0.002115317 -0.000791413 0.001399856 11 1 -0.000594666 -0.000310694 0.000046534 12 1 0.001761432 0.000462175 -0.002737219 13 1 -0.000396792 0.000350625 0.000299023 14 1 0.002735945 0.000386700 -0.001446126 15 1 -0.001824088 -0.000506790 0.001550971 16 1 0.000012054 -0.000730887 0.000446767 ------------------------------------------------------------------- Cartesian Forces: Max 0.008936959 RMS 0.003196768 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003041857 RMS 0.001132469 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 --- -0.07354 0.00630 0.01486 0.01684 0.01912 Eigenvalues --- 0.02429 0.03906 0.05128 0.05478 0.06020 Eigenvalues --- 0.06060 0.06271 0.06427 0.06732 0.07056 Eigenvalues --- 0.07873 0.08128 0.08204 0.08521 0.09248 Eigenvalues --- 0.09446 0.09817 0.15098 0.15177 0.15207 Eigenvalues --- 0.17391 0.18963 0.31018 0.34423 0.34457 Eigenvalues --- 0.34457 0.34461 0.34463 0.34463 0.34471 Eigenvalues --- 0.34626 0.34735 0.37425 0.38960 0.39191 Eigenvalues --- 0.41595 0.510191000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 D20 D17 D35 1 0.65241 -0.54479 0.13657 0.13611 -0.12917 A25 A1 R10 R5 D36 1 0.12833 0.12664 -0.12531 -0.12096 -0.12038 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05582 0.10674 0.00565 -0.07354 2 R2 -0.48275 -0.54479 -0.00036 0.00630 3 R3 0.00723 0.00074 -0.00340 0.01486 4 R4 0.00615 0.00164 -0.00581 0.01684 5 R5 -0.03591 -0.12096 0.00203 0.01912 6 R6 0.00244 0.00274 0.00073 0.02429 7 R7 0.56364 0.65241 -0.00024 0.03906 8 R8 -0.00084 -0.00178 0.00014 0.05128 9 R9 0.00010 0.00369 -0.00031 0.05478 10 R10 -0.04160 -0.12531 0.00018 0.06020 11 R11 0.00012 0.00312 -0.00001 0.06060 12 R12 -0.00084 0.00031 0.00097 0.06271 13 R13 0.05003 0.11616 -0.00005 0.06427 14 R14 0.00230 -0.00094 0.00102 0.06732 15 R15 0.00613 0.00152 0.00171 0.07056 16 R16 0.00720 0.00091 -0.00060 0.07873 17 A1 0.07458 0.12664 0.00003 0.08128 18 A2 0.01183 -0.01914 0.00091 0.08204 19 A3 0.00381 -0.01887 0.00109 0.08521 20 A4 0.02022 0.00641 -0.00013 0.09248 21 A5 0.00895 -0.00854 0.00022 0.09446 22 A6 -0.06404 -0.01882 0.00083 0.09817 23 A7 0.00969 0.01928 -0.00016 0.15098 24 A8 -0.00757 -0.02362 -0.00004 0.15177 25 A9 0.00677 0.00585 -0.00073 0.15207 26 A10 -0.13762 -0.08833 -0.00231 0.17391 27 A11 -0.05372 0.03992 0.00067 0.18963 28 A12 -0.03554 0.01943 0.00142 0.31018 29 A13 -0.06457 0.01565 0.00063 0.34423 30 A14 0.03750 -0.04205 0.00009 0.34457 31 A15 0.16305 -0.01410 -0.00029 0.34457 32 A16 -0.11880 -0.09035 -0.00004 0.34461 33 A17 0.03209 -0.03095 0.00009 0.34463 34 A18 -0.03367 0.00937 0.00010 0.34463 35 A19 0.00342 0.02253 -0.00001 0.34471 36 A20 0.03116 0.02956 0.00021 0.34626 37 A21 0.01382 -0.00816 -0.00012 0.34735 38 A22 0.00739 0.01129 -0.00026 0.37425 39 A23 0.00756 0.00547 0.00014 0.38960 40 A24 -0.00697 -0.01829 0.00267 0.39191 41 A25 0.06497 0.12833 0.00170 0.41595 42 A26 0.02980 -0.00286 -0.00190 0.51019 43 A27 0.04699 0.00739 0.000001000.00000 44 A28 -0.01126 -0.03002 0.000001000.00000 45 A29 -0.03258 -0.01960 0.000001000.00000 46 A30 -0.01717 -0.00953 0.000001000.00000 47 D1 0.10890 0.01192 0.000001000.00000 48 D2 0.07786 0.00600 0.000001000.00000 49 D3 0.19112 0.10023 0.000001000.00000 50 D4 0.16008 0.09431 0.000001000.00000 51 D5 0.05404 -0.04642 0.000001000.00000 52 D6 0.02300 -0.05234 0.000001000.00000 53 D7 0.00132 -0.00251 0.000001000.00000 54 D8 -0.00284 0.01137 0.000001000.00000 55 D9 0.00337 0.02085 0.000001000.00000 56 D10 -0.04562 -0.02937 0.000001000.00000 57 D11 -0.04978 -0.01549 0.000001000.00000 58 D12 -0.04357 -0.00601 0.000001000.00000 59 D13 0.01615 -0.00906 0.000001000.00000 60 D14 0.01199 0.00482 0.000001000.00000 61 D15 0.01820 0.01430 0.000001000.00000 62 D16 0.00131 0.10995 0.000001000.00000 63 D17 0.19898 0.13611 0.000001000.00000 64 D18 -0.04315 0.01422 0.000001000.00000 65 D19 0.02969 0.11041 0.000001000.00000 66 D20 0.22736 0.13657 0.000001000.00000 67 D21 -0.01477 0.01468 0.000001000.00000 68 D22 -0.00384 -0.01816 0.000001000.00000 69 D23 -0.00603 -0.01091 0.000001000.00000 70 D24 0.01125 -0.02417 0.000001000.00000 71 D25 -0.13160 -0.00004 0.000001000.00000 72 D26 -0.13379 0.00721 0.000001000.00000 73 D27 -0.11651 -0.00604 0.000001000.00000 74 D28 0.03694 -0.02113 0.000001000.00000 75 D29 0.03475 -0.01388 0.000001000.00000 76 D30 0.05204 -0.02713 0.000001000.00000 77 D31 0.00727 -0.09157 0.000001000.00000 78 D32 -0.01842 -0.08278 0.000001000.00000 79 D33 0.04012 -0.00599 0.000001000.00000 80 D34 0.01443 0.00280 0.000001000.00000 81 D35 -0.10074 -0.12917 0.000001000.00000 82 D36 -0.12644 -0.12038 0.000001000.00000 83 D37 -0.10335 -0.01189 0.000001000.00000 84 D38 -0.03239 0.05344 0.000001000.00000 85 D39 -0.19151 -0.09909 0.000001000.00000 86 D40 -0.07504 -0.01636 0.000001000.00000 87 D41 -0.00408 0.04897 0.000001000.00000 88 D42 -0.16320 -0.10357 0.000001000.00000 RFO step: Lambda0=4.315745061D-04 Lambda=-2.78262668D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02815520 RMS(Int)= 0.00095320 Iteration 2 RMS(Cart)= 0.00111720 RMS(Int)= 0.00042569 Iteration 3 RMS(Cart)= 0.00000133 RMS(Int)= 0.00042569 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00042569 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60904 0.00186 0.00000 -0.00175 -0.00196 2.60708 R2 4.14964 -0.00246 0.00000 -0.05972 -0.05968 4.08997 R3 2.02673 0.00032 0.00000 0.00153 0.00153 2.02826 R4 2.02775 0.00040 0.00000 0.00171 0.00171 2.02946 R5 2.59623 -0.00110 0.00000 0.01244 0.01218 2.60840 R6 2.03343 -0.00025 0.00000 0.00201 0.00201 2.03544 R7 4.20540 0.00269 0.00000 -0.19154 -0.19158 4.01382 R8 2.02710 0.00004 0.00000 0.00026 0.00026 2.02736 R9 2.02799 0.00010 0.00000 -0.00098 -0.00098 2.02701 R10 2.59671 -0.00194 0.00000 0.01185 0.01209 2.60880 R11 2.02774 0.00001 0.00000 -0.00074 -0.00074 2.02700 R12 2.02712 0.00013 0.00000 0.00064 0.00064 2.02775 R13 2.60774 0.00124 0.00000 -0.00346 -0.00324 2.60450 R14 2.03512 -0.00059 0.00000 0.00114 0.00114 2.03626 R15 2.02804 0.00034 0.00000 0.00135 0.00135 2.02939 R16 2.02705 0.00025 0.00000 0.00133 0.00133 2.02838 A1 1.77585 0.00081 0.00000 0.01202 0.01182 1.78767 A2 2.10498 -0.00039 0.00000 -0.01508 -0.01556 2.08942 A3 2.07599 -0.00033 0.00000 -0.00145 -0.00203 2.07396 A4 1.74586 0.00073 0.00000 0.01011 0.01041 1.75627 A5 1.57025 0.00075 0.00000 0.03585 0.03577 1.60602 A6 2.01703 -0.00028 0.00000 -0.00798 -0.00868 2.00835 A7 2.11831 0.00026 0.00000 -0.00714 -0.00727 2.11104 A8 2.05843 -0.00044 0.00000 -0.00126 -0.00163 2.05680 A9 2.05803 -0.00010 0.00000 -0.00384 -0.00420 2.05383 A10 1.76153 0.00044 0.00000 0.03967 0.03944 1.80097 A11 2.11141 0.00004 0.00000 -0.02103 -0.02157 2.08984 A12 2.08142 -0.00050 0.00000 -0.00855 -0.00970 2.07172 A13 1.74282 0.00050 0.00000 -0.00440 -0.00381 1.73901 A14 1.55372 0.00061 0.00000 0.02650 0.02667 1.58039 A15 2.01920 -0.00017 0.00000 0.00538 0.00488 2.02408 A16 1.74760 0.00097 0.00000 0.05341 0.05374 1.80134 A17 1.56883 -0.00025 0.00000 0.01084 0.01127 1.58010 A18 1.73558 0.00109 0.00000 0.01813 0.01775 1.75332 A19 2.09717 -0.00029 0.00000 -0.01783 -0.01932 2.07785 A20 2.09576 -0.00022 0.00000 -0.00427 -0.00603 2.08974 A21 2.02272 -0.00021 0.00000 -0.01093 -0.01182 2.01090 A22 2.14114 -0.00033 0.00000 -0.02417 -0.02460 2.11654 A23 2.04743 0.00005 0.00000 0.00457 0.00434 2.05177 A24 2.04620 -0.00007 0.00000 0.00659 0.00631 2.05252 A25 1.75352 0.00214 0.00000 0.03126 0.03170 1.78523 A26 1.59536 -0.00029 0.00000 0.01762 0.01770 1.61306 A27 1.74025 0.00046 0.00000 0.01135 0.01109 1.75134 A28 2.08646 -0.00038 0.00000 -0.00926 -0.01027 2.07619 A29 2.09579 -0.00050 0.00000 -0.00578 -0.00642 2.08936 A30 2.01824 -0.00014 0.00000 -0.01122 -0.01172 2.00651 D1 1.20589 -0.00170 0.00000 -0.05781 -0.05795 1.14794 D2 -1.59954 -0.00072 0.00000 -0.01599 -0.01600 -1.61554 D3 3.11269 -0.00039 0.00000 -0.04333 -0.04366 3.06903 D4 0.30726 0.00058 0.00000 -0.00151 -0.00171 0.30555 D5 -0.47954 -0.00296 0.00000 -0.10651 -0.10648 -0.58602 D6 2.99821 -0.00199 0.00000 -0.06469 -0.06453 2.93369 D7 0.01254 0.00006 0.00000 0.00003 -0.00035 0.01219 D8 -2.08897 0.00022 0.00000 0.00122 0.00080 -2.08816 D9 2.16416 0.00038 0.00000 0.00782 0.00765 2.17181 D10 -2.15855 -0.00008 0.00000 0.00829 0.00824 -2.15031 D11 2.02312 0.00009 0.00000 0.00948 0.00940 2.03252 D12 -0.00693 0.00024 0.00000 0.01608 0.01624 0.00931 D13 2.10027 0.00000 0.00000 0.00851 0.00844 2.10871 D14 -0.00124 0.00016 0.00000 0.00970 0.00959 0.00835 D15 -2.03129 0.00032 0.00000 0.01631 0.01644 -2.01486 D16 -1.21984 0.00208 0.00000 0.04941 0.04950 -1.17033 D17 -3.11555 0.00114 0.00000 0.03568 0.03610 -3.07945 D18 0.43930 0.00292 0.00000 0.10137 0.10115 0.54045 D19 1.58567 0.00104 0.00000 0.00807 0.00810 1.59377 D20 -0.31005 0.00010 0.00000 -0.00565 -0.00530 -0.31535 D21 -3.03838 0.00189 0.00000 0.06003 0.05974 -2.97864 D22 0.02916 -0.00034 0.00000 -0.01081 -0.01020 0.01896 D23 2.13515 -0.00059 0.00000 -0.02124 -0.02063 2.11451 D24 -2.11901 -0.00076 0.00000 -0.02891 -0.02887 -2.14788 D25 2.20107 0.00003 0.00000 -0.02136 -0.02107 2.18001 D26 -1.97612 -0.00022 0.00000 -0.03180 -0.03150 -2.00762 D27 0.05291 -0.00040 0.00000 -0.03946 -0.03973 0.01317 D28 -2.05892 0.00000 0.00000 -0.01128 -0.01135 -2.07027 D29 0.04707 -0.00025 0.00000 -0.02171 -0.02178 0.02529 D30 2.07610 -0.00042 0.00000 -0.02938 -0.03001 2.04608 D31 1.21206 -0.00264 0.00000 -0.06018 -0.06021 1.15185 D32 -1.59082 -0.00144 0.00000 -0.01771 -0.01795 -1.60877 D33 -0.46042 -0.00286 0.00000 -0.10088 -0.10032 -0.56074 D34 3.01989 -0.00166 0.00000 -0.05842 -0.05806 2.96183 D35 3.08340 -0.00076 0.00000 -0.00443 -0.00450 3.07891 D36 0.28052 0.00045 0.00000 0.03804 0.03777 0.31829 D37 -1.23629 0.00221 0.00000 0.07748 0.07729 -1.15900 D38 0.46836 0.00304 0.00000 0.11447 0.11419 0.58255 D39 -3.11725 0.00041 0.00000 0.04500 0.04494 -3.07232 D40 1.56682 0.00103 0.00000 0.03468 0.03465 1.60147 D41 -3.01172 0.00186 0.00000 0.07167 0.07154 -2.94017 D42 -0.31415 -0.00077 0.00000 0.00220 0.00229 -0.31185 Item Value Threshold Converged? Maximum Force 0.003042 0.000450 NO RMS Force 0.001132 0.000300 NO Maximum Displacement 0.087807 0.001800 NO RMS Displacement 0.028238 0.001200 NO Predicted change in Energy=-1.351511D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.941645 0.713402 -2.475668 2 6 0 0.047553 1.194827 -1.643178 3 6 0 0.655753 0.374217 -0.714770 4 6 0 -0.909575 -0.048879 0.657166 5 6 0 -1.988778 0.625664 0.122240 6 6 0 -2.536725 0.254402 -1.086673 7 1 0 -1.447756 1.383899 -3.143709 8 1 0 0.090848 2.257946 -1.475655 9 1 0 -2.165508 1.632781 0.462208 10 1 0 -2.537566 -0.784107 -1.360124 11 1 0 -3.334048 0.835015 -1.510107 12 1 0 -0.887223 -0.306055 -2.808982 13 1 0 1.381850 0.782255 -0.038558 14 1 0 0.756405 -0.670123 -0.937925 15 1 0 -0.805712 -1.099434 0.467139 16 1 0 -0.466061 0.296392 1.571222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379610 0.000000 3 C 2.401560 1.380307 0.000000 4 C 3.224399 2.784686 2.124021 0.000000 5 C 2.802376 2.754504 2.785203 1.380520 0.000000 6 C 2.164317 2.805813 3.216299 2.404281 1.378242 7 H 1.073309 2.126803 3.368078 4.097455 3.396181 8 H 2.109902 1.077108 2.108672 3.297152 3.089087 9 H 3.312735 3.085789 3.305869 2.107928 1.077542 10 H 2.456407 3.267895 3.457670 2.694508 2.118024 11 H 2.582767 3.403292 4.094314 3.369928 2.125591 12 H 1.073943 2.117913 2.688730 3.475747 3.267046 13 H 3.367919 2.127292 1.072835 2.534845 3.378093 14 H 2.676223 2.116103 1.072649 2.388671 3.215439 15 H 3.459041 3.231893 2.388396 1.072643 2.120039 16 H 4.096022 3.376885 2.547603 1.073041 2.127590 6 7 8 9 10 6 C 0.000000 7 H 2.587086 0.000000 8 H 3.327106 2.431803 0.000000 9 H 2.106363 3.685071 3.039290 0.000000 10 H 1.073908 3.011496 4.021939 3.049700 0.000000 11 H 1.073375 2.555000 3.708886 2.427333 1.810645 12 H 2.449758 1.811680 3.050982 4.011706 2.247521 13 H 4.090526 4.243891 2.430967 3.682107 4.422878 14 H 3.423679 3.734008 3.050526 3.975087 3.322874 15 H 2.691395 4.429152 3.981240 3.051896 2.537251 16 H 3.369543 4.937304 3.666238 2.429808 3.748520 11 12 13 14 15 11 H 0.000000 12 H 2.996008 0.000000 13 H 4.940439 3.742775 0.000000 14 H 4.395980 2.516926 1.819188 0.000000 15 H 3.747543 3.371804 2.929489 2.144463 0.000000 16 H 4.243826 4.441454 2.498445 2.953709 1.811820 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 -1.097213 -1.190349 -0.175583 2 6 0 -1.377786 0.020150 0.423827 3 6 0 -1.047101 1.210634 -0.191513 4 6 0 1.076767 1.190944 -0.175246 5 6 0 1.376467 -0.016962 0.422230 6 6 0 1.066945 -1.213283 -0.188151 7 1 0 -1.301789 -2.103985 0.349214 8 1 0 -1.521335 0.031710 1.491264 9 1 0 1.517457 -0.023337 1.490489 10 1 0 1.105436 -1.275596 -1.259558 11 1 0 1.252898 -2.136790 0.326328 12 1 0 -1.141997 -1.260748 -1.246280 13 1 0 -1.222012 2.139033 0.316874 14 1 0 -1.048776 1.254393 -1.263268 15 1 0 1.095601 1.261596 -1.245394 16 1 0 1.276046 2.106922 0.346949 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5519138 3.7768893 2.4007203 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 229.3258097305 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.42D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Chair+Boat Transition Structures\Exercise (e)\QST2_Trial2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 0.000357 -0.002188 0.005604 Ang= 0.69 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=4724547. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602319129 A.U. after 12 cycles NFock= 12 Conv=0.81D-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 0.001464146 0.002639102 0.000206703 2 6 -0.000934936 -0.001156166 -0.003774070 3 6 -0.002763308 0.001505045 0.004780064 4 6 0.003943215 0.001839358 -0.000610641 5 6 -0.002804414 -0.000773556 -0.000831758 6 6 -0.001419950 0.001896001 0.001200566 7 1 -0.000474810 -0.000184900 -0.000374585 8 1 0.000788927 -0.000725003 -0.001021593 9 1 -0.000698225 -0.001384970 0.000483982 10 1 0.000779850 -0.000024051 -0.001026364 11 1 -0.000239231 -0.000060891 -0.000445951 12 1 -0.001041388 -0.000343627 0.000295834 13 1 0.001915112 -0.001115095 -0.000699030 14 1 0.003698098 -0.000021038 -0.001279841 15 1 -0.001958778 -0.001426905 0.002133666 16 1 -0.000254309 -0.000663303 0.000963018 ------------------------------------------------------------------- Cartesian Forces: Max 0.004780064 RMS 0.001676326 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003281937 RMS 0.001003918 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 --- -0.07324 0.00618 0.01244 0.01518 0.01935 Eigenvalues --- 0.02465 0.04096 0.05161 0.05355 0.05861 Eigenvalues --- 0.06251 0.06380 0.06472 0.06831 0.07154 Eigenvalues --- 0.07842 0.08193 0.08224 0.08557 0.09187 Eigenvalues --- 0.09758 0.10072 0.14909 0.14933 0.15682 Eigenvalues --- 0.17543 0.19167 0.30859 0.34422 0.34457 Eigenvalues --- 0.34458 0.34461 0.34463 0.34463 0.34471 Eigenvalues --- 0.34626 0.34736 0.37390 0.38944 0.39105 Eigenvalues --- 0.41606 0.508811000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 D17 D20 D35 1 0.64728 -0.54890 0.13973 0.13866 -0.12893 R10 A25 A1 R5 D36 1 -0.12885 0.12761 0.12533 -0.12424 -0.11896 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05426 0.10707 0.00020 -0.07324 2 R2 -0.48017 -0.54890 -0.00053 0.00618 3 R3 0.00657 0.00041 0.00238 0.01244 4 R4 0.00551 0.00143 -0.00100 0.01518 5 R5 -0.03684 -0.12424 0.00027 0.01935 6 R6 0.00191 0.00312 0.00008 0.02465 7 R7 0.56586 0.64728 -0.00011 0.04096 8 R8 -0.00131 -0.00235 -0.00085 0.05161 9 R9 -0.00029 0.00269 0.00098 0.05355 10 R10 -0.04266 -0.12885 0.00016 0.05861 11 R11 -0.00029 0.00205 0.00077 0.06251 12 R12 -0.00134 -0.00026 0.00233 0.06380 13 R13 0.04822 0.11570 -0.00053 0.06472 14 R14 0.00186 -0.00035 0.00142 0.06831 15 R15 0.00551 0.00119 -0.00336 0.07154 16 R16 0.00656 0.00060 -0.00014 0.07842 17 A1 0.07762 0.12533 -0.00172 0.08193 18 A2 0.00947 -0.02268 0.00045 0.08224 19 A3 0.00053 -0.02259 -0.00047 0.08557 20 A4 0.01976 0.00814 -0.00110 0.09187 21 A5 0.00153 -0.00543 -0.00069 0.09758 22 A6 -0.06246 -0.02084 0.00043 0.10072 23 A7 0.01015 0.01586 -0.00019 0.14909 24 A8 -0.00673 -0.02153 -0.00036 0.14933 25 A9 0.00630 0.00690 0.00016 0.15682 26 A10 -0.13474 -0.08743 -0.00058 0.17543 27 A11 -0.05262 0.04101 -0.00042 0.19167 28 A12 -0.03134 0.02502 0.00350 0.30859 29 A13 -0.06609 0.00976 0.00096 0.34422 30 A14 0.03170 -0.04839 0.00005 0.34457 31 A15 0.17232 -0.00827 0.00046 0.34458 32 A16 -0.11694 -0.08839 0.00006 0.34461 33 A17 0.02495 -0.03805 -0.00006 0.34463 34 A18 -0.03547 0.00678 -0.00024 0.34463 35 A19 0.00928 0.02765 -0.00006 0.34471 36 A20 0.03716 0.03397 0.00006 0.34626 37 A21 0.01702 -0.00404 0.00060 0.34736 38 A22 0.00913 0.00781 0.00317 0.37390 39 A23 0.00637 0.00663 -0.00354 0.38944 40 A24 -0.00674 -0.01661 0.00296 0.39105 41 A25 0.06643 0.12761 -0.00281 0.41606 42 A26 0.02391 0.00085 -0.00115 0.50881 43 A27 0.04564 0.00810 0.000001000.00000 44 A28 -0.01339 -0.03389 0.000001000.00000 45 A29 -0.03566 -0.02386 0.000001000.00000 46 A30 -0.01852 -0.01229 0.000001000.00000 47 D1 0.10294 0.01082 0.000001000.00000 48 D2 0.07307 0.00594 0.000001000.00000 49 D3 0.18494 0.09707 0.000001000.00000 50 D4 0.15507 0.09219 0.000001000.00000 51 D5 0.05485 -0.05011 0.000001000.00000 52 D6 0.02499 -0.05499 0.000001000.00000 53 D7 0.00139 -0.00362 0.000001000.00000 54 D8 -0.00305 0.00882 0.000001000.00000 55 D9 0.00441 0.02013 0.000001000.00000 56 D10 -0.04571 -0.02897 0.000001000.00000 57 D11 -0.05015 -0.01653 0.000001000.00000 58 D12 -0.04269 -0.00522 0.000001000.00000 59 D13 0.01544 -0.00743 0.000001000.00000 60 D14 0.01100 0.00501 0.000001000.00000 61 D15 0.01846 0.01632 0.000001000.00000 62 D16 0.00644 0.11007 0.000001000.00000 63 D17 0.20451 0.13973 0.000001000.00000 64 D18 -0.04485 0.00947 0.000001000.00000 65 D19 0.03354 0.10899 0.000001000.00000 66 D20 0.23160 0.13866 0.000001000.00000 67 D21 -0.01776 0.00840 0.000001000.00000 68 D22 -0.00380 -0.01791 0.000001000.00000 69 D23 -0.00441 -0.01270 0.000001000.00000 70 D24 0.01467 -0.02412 0.000001000.00000 71 D25 -0.13595 -0.00099 0.000001000.00000 72 D26 -0.13656 0.00422 0.000001000.00000 73 D27 -0.11748 -0.00720 0.000001000.00000 74 D28 0.03948 -0.01789 0.000001000.00000 75 D29 0.03887 -0.01269 0.000001000.00000 76 D30 0.05795 -0.02411 0.000001000.00000 77 D31 0.00356 -0.09149 0.000001000.00000 78 D32 -0.02058 -0.08152 0.000001000.00000 79 D33 0.04055 -0.00253 0.000001000.00000 80 D34 0.01640 0.00744 0.000001000.00000 81 D35 -0.10473 -0.12893 0.000001000.00000 82 D36 -0.12888 -0.11896 0.000001000.00000 83 D37 -0.09872 -0.00987 0.000001000.00000 84 D38 -0.03481 0.05685 0.000001000.00000 85 D39 -0.18479 -0.09669 0.000001000.00000 86 D40 -0.07182 -0.01498 0.000001000.00000 87 D41 -0.00790 0.05175 0.000001000.00000 88 D42 -0.15789 -0.10180 0.000001000.00000 RFO step: Lambda0=5.413431853D-07 Lambda=-1.04827956D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01855098 RMS(Int)= 0.00044818 Iteration 2 RMS(Cart)= 0.00038163 RMS(Int)= 0.00025771 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00025771 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60708 -0.00050 0.00000 -0.00022 -0.00029 2.60680 R2 4.08997 0.00097 0.00000 -0.04936 -0.04933 4.04063 R3 2.02826 0.00034 0.00000 0.00140 0.00140 2.02966 R4 2.02946 0.00018 0.00000 0.00111 0.00111 2.03057 R5 2.60840 0.00328 0.00000 0.01217 0.01212 2.62052 R6 2.03544 -0.00084 0.00000 0.00024 0.00024 2.03567 R7 4.01382 0.00231 0.00000 -0.05118 -0.05121 3.96260 R8 2.02736 0.00043 0.00000 0.00232 0.00232 2.02969 R9 2.02701 0.00063 0.00000 0.00367 0.00367 2.03068 R10 2.60880 0.00313 0.00000 0.01376 0.01380 2.62261 R11 2.02700 0.00083 0.00000 0.00343 0.00343 2.03043 R12 2.02775 0.00050 0.00000 0.00204 0.00204 2.02979 R13 2.60450 0.00024 0.00000 0.00314 0.00322 2.60772 R14 2.03626 -0.00103 0.00000 -0.00066 -0.00066 2.03560 R15 2.02939 0.00028 0.00000 0.00135 0.00135 2.03074 R16 2.02838 0.00032 0.00000 0.00129 0.00129 2.02967 A1 1.78767 0.00033 0.00000 0.00938 0.00919 1.79686 A2 2.08942 0.00019 0.00000 -0.00260 -0.00260 2.08683 A3 2.07396 0.00034 0.00000 0.00458 0.00460 2.07856 A4 1.75627 0.00009 0.00000 -0.00213 -0.00201 1.75426 A5 1.60602 -0.00115 0.00000 -0.00228 -0.00229 1.60373 A6 2.00835 -0.00020 0.00000 -0.00463 -0.00465 2.00370 A7 2.11104 0.00218 0.00000 0.00982 0.00971 2.12075 A8 2.05680 -0.00141 0.00000 -0.00885 -0.00885 2.04796 A9 2.05383 -0.00074 0.00000 -0.00605 -0.00606 2.04777 A10 1.80097 -0.00048 0.00000 0.01067 0.01042 1.81139 A11 2.08984 0.00034 0.00000 -0.00627 -0.00688 2.08296 A12 2.07172 -0.00045 0.00000 -0.00837 -0.00922 2.06250 A13 1.73901 0.00159 0.00000 0.01970 0.01990 1.75890 A14 1.58039 0.00153 0.00000 0.04138 0.04145 1.62184 A15 2.02408 -0.00115 0.00000 -0.01866 -0.01984 2.00424 A16 1.80134 -0.00016 0.00000 0.01454 0.01443 1.81576 A17 1.58010 0.00127 0.00000 0.04031 0.04052 1.62062 A18 1.75332 0.00109 0.00000 0.01386 0.01391 1.76723 A19 2.07785 -0.00053 0.00000 -0.01427 -0.01525 2.06260 A20 2.08974 -0.00008 0.00000 -0.00223 -0.00276 2.08697 A21 2.01090 -0.00044 0.00000 -0.01672 -0.01770 1.99320 A22 2.11654 0.00186 0.00000 -0.00266 -0.00279 2.11375 A23 2.05177 -0.00076 0.00000 -0.00056 -0.00055 2.05122 A24 2.05252 -0.00111 0.00000 -0.00046 -0.00041 2.05210 A25 1.78523 0.00015 0.00000 0.01701 0.01699 1.80222 A26 1.61306 -0.00128 0.00000 -0.01278 -0.01281 1.60024 A27 1.75134 0.00029 0.00000 0.00082 0.00075 1.75209 A28 2.07619 0.00034 0.00000 -0.00247 -0.00243 2.07376 A29 2.08936 0.00014 0.00000 0.00458 0.00451 2.09387 A30 2.00651 -0.00009 0.00000 -0.00550 -0.00551 2.00100 D1 1.14794 -0.00070 0.00000 -0.02153 -0.02162 1.12632 D2 -1.61554 -0.00059 0.00000 -0.00510 -0.00513 -1.62067 D3 3.06903 -0.00028 0.00000 -0.01885 -0.01894 3.05010 D4 0.30555 -0.00017 0.00000 -0.00242 -0.00244 0.30311 D5 -0.58602 0.00036 0.00000 -0.02584 -0.02588 -0.61189 D6 2.93369 0.00047 0.00000 -0.00941 -0.00938 2.92431 D7 0.01219 0.00001 0.00000 -0.00826 -0.00834 0.00385 D8 -2.08816 -0.00001 0.00000 -0.00515 -0.00514 -2.09330 D9 2.17181 0.00033 0.00000 0.00323 0.00324 2.17505 D10 -2.15031 -0.00036 0.00000 -0.00810 -0.00817 -2.15847 D11 2.03252 -0.00038 0.00000 -0.00499 -0.00496 2.02756 D12 0.00931 -0.00004 0.00000 0.00340 0.00341 0.01273 D13 2.10871 0.00010 0.00000 -0.00255 -0.00263 2.10608 D14 0.00835 0.00008 0.00000 0.00056 0.00058 0.00893 D15 -2.01486 0.00042 0.00000 0.00894 0.00895 -2.00591 D16 -1.17033 0.00115 0.00000 0.03529 0.03541 -1.13492 D17 -3.07945 -0.00064 0.00000 0.00640 0.00673 -3.07272 D18 0.54045 0.00254 0.00000 0.08784 0.08761 0.62806 D19 1.59377 0.00089 0.00000 0.01829 0.01834 1.61210 D20 -0.31535 -0.00090 0.00000 -0.01059 -0.01035 -0.32570 D21 -2.97864 0.00229 0.00000 0.07085 0.07053 -2.90811 D22 0.01896 -0.00026 0.00000 -0.02006 -0.02002 -0.00106 D23 2.11451 -0.00048 0.00000 -0.02159 -0.02139 2.09312 D24 -2.14788 -0.00055 0.00000 -0.02885 -0.02862 -2.17650 D25 2.18001 0.00057 0.00000 -0.01523 -0.01545 2.16456 D26 -2.00762 0.00035 0.00000 -0.01675 -0.01682 -2.02444 D27 0.01317 0.00028 0.00000 -0.02401 -0.02406 -0.01088 D28 -2.07027 -0.00015 0.00000 -0.02432 -0.02438 -2.09465 D29 0.02529 -0.00037 0.00000 -0.02584 -0.02575 -0.00047 D30 2.04608 -0.00044 0.00000 -0.03310 -0.03299 2.01309 D31 1.15185 -0.00106 0.00000 -0.02094 -0.02101 1.13084 D32 -1.60877 -0.00079 0.00000 -0.01007 -0.01014 -1.61891 D33 -0.56074 -0.00231 0.00000 -0.07292 -0.07258 -0.63332 D34 2.96183 -0.00203 0.00000 -0.06205 -0.06171 2.90012 D35 3.07891 0.00014 0.00000 0.00536 0.00516 3.08407 D36 0.31829 0.00041 0.00000 0.01623 0.01604 0.33432 D37 -1.15900 0.00089 0.00000 0.03372 0.03382 -1.12518 D38 0.58255 -0.00043 0.00000 0.02796 0.02798 0.61053 D39 -3.07232 0.00037 0.00000 0.01909 0.01907 -3.05324 D40 1.60147 0.00068 0.00000 0.02282 0.02291 1.62437 D41 -2.94017 -0.00063 0.00000 0.01706 0.01708 -2.92310 D42 -0.31185 0.00016 0.00000 0.00819 0.00816 -0.30369 Item Value Threshold Converged? Maximum Force 0.003282 0.000450 NO RMS Force 0.001004 0.000300 NO Maximum Displacement 0.092455 0.001800 NO RMS Displacement 0.018584 0.001200 NO Predicted change in Energy=-5.421109D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.953214 0.706244 -2.470749 2 6 0 0.048342 1.183869 -1.651197 3 6 0 0.651820 0.376918 -0.698496 4 6 0 -0.897322 -0.049500 0.648873 5 6 0 -1.992968 0.622759 0.125728 6 6 0 -2.530453 0.268729 -1.094940 7 1 0 -1.457222 1.379235 -3.139059 8 1 0 0.097984 2.249291 -1.500060 9 1 0 -2.181180 1.621512 0.482680 10 1 0 -2.533314 -0.767758 -1.378656 11 1 0 -3.325828 0.851805 -1.520380 12 1 0 -0.913119 -0.314407 -2.804336 13 1 0 1.383032 0.801312 -0.036053 14 1 0 0.805330 -0.659916 -0.935467 15 1 0 -0.824190 -1.108263 0.481158 16 1 0 -0.465885 0.280373 1.575578 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379458 0.000000 3 C 2.413601 1.386721 0.000000 4 C 3.210345 2.775932 2.096920 0.000000 5 C 2.798168 2.763919 2.781129 1.387823 0.000000 6 C 2.138212 2.792326 3.208696 2.410243 1.379948 7 H 1.074048 2.125706 3.377728 4.086955 3.393834 8 H 2.104340 1.077233 2.110692 3.300452 3.108194 9 H 3.326913 3.117006 3.312110 2.113810 1.077194 10 H 2.421170 3.247780 3.452243 2.702451 2.118651 11 H 2.560017 3.392993 4.089339 3.378706 2.130411 12 H 1.074531 2.121076 2.713213 3.463391 3.260310 13 H 3.375622 2.129891 1.074063 2.528442 3.384586 14 H 2.704803 2.117745 1.074591 2.404530 3.256050 15 H 3.467396 3.249941 2.403321 1.074457 2.118681 16 H 4.097757 3.390105 2.535744 1.074121 2.133372 6 7 8 9 10 6 C 0.000000 7 H 2.561926 0.000000 8 H 3.315935 2.421153 0.000000 9 H 2.107343 3.701324 3.085442 0.000000 10 H 1.074621 2.977679 4.005128 3.049128 0.000000 11 H 1.074057 2.527843 3.698090 2.432060 1.808632 12 H 2.424428 1.810114 3.048936 4.019979 2.205249 13 H 4.089040 4.246137 2.427201 3.693970 4.427452 14 H 3.466304 3.759401 3.046734 4.016876 3.369658 15 H 2.700283 4.437831 4.006095 3.048458 2.548717 16 H 3.375536 4.941462 3.695150 2.436251 3.755043 11 12 13 14 15 11 H 0.000000 12 H 2.971491 0.000000 13 H 4.937523 3.765703 0.000000 14 H 4.437780 2.562248 1.810489 0.000000 15 H 3.755825 3.381210 2.964087 2.205261 0.000000 16 H 4.253324 4.442682 2.507434 2.967403 1.804009 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 -1.079843 -1.197950 -0.178718 2 6 0 -1.380233 0.009943 0.415980 3 6 0 -1.039908 1.215321 -0.179199 4 6 0 1.056941 1.197978 -0.179465 5 6 0 1.383599 -0.011934 0.416739 6 6 0 1.058320 -1.212264 -0.181307 7 1 0 -1.281275 -2.112353 0.347469 8 1 0 -1.536311 0.011353 1.481845 9 1 0 1.549028 -0.013794 1.481152 10 1 0 1.088197 -1.281787 -1.253260 11 1 0 1.246413 -2.136271 0.332922 12 1 0 -1.117043 -1.276577 -1.249722 13 1 0 -1.233104 2.133510 0.343502 14 1 0 -1.094294 1.285570 -1.250110 15 1 0 1.110887 1.266828 -1.250356 16 1 0 1.274251 2.116962 0.332374 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5331150 3.8102653 2.4028747 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 229.3472901741 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.52D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Chair+Boat Transition Structures\Exercise (e)\QST2_Trial2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.000740 -0.000875 -0.002061 Ang= -0.27 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724547. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602852898 A.U. after 12 cycles NFock= 12 Conv=0.56D-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 0.006684956 0.002856266 -0.001829289 2 6 -0.002639683 0.000496025 -0.003273335 3 6 -0.002554068 -0.001104907 0.002936283 4 6 0.002544911 -0.000095762 -0.001233940 5 6 -0.002404409 -0.000245220 -0.003413689 6 6 -0.003380652 -0.000357120 0.006628345 7 1 0.000109056 -0.000223381 -0.000173438 8 1 0.000242226 -0.000540408 -0.000303722 9 1 -0.000028755 -0.000695370 -0.000063695 10 1 0.000891291 0.000397516 -0.000624383 11 1 -0.000023372 0.000101810 0.000516832 12 1 -0.000715036 -0.000070715 0.000898322 13 1 0.000795924 -0.000339285 -0.000693063 14 1 0.000738342 -0.000178901 0.000499318 15 1 0.000175487 -0.000418707 -0.000060032 16 1 -0.000436217 0.000418160 0.000189487 ------------------------------------------------------------------- Cartesian Forces: Max 0.006684956 RMS 0.001926325 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004921133 RMS 0.000900366 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 --- -0.08234 0.00619 0.01427 0.01934 0.01971 Eigenvalues --- 0.02492 0.04149 0.05119 0.05357 0.05754 Eigenvalues --- 0.06237 0.06503 0.06568 0.06823 0.07206 Eigenvalues --- 0.07845 0.08240 0.08267 0.08581 0.09145 Eigenvalues --- 0.09891 0.10227 0.14863 0.14874 0.15862 Eigenvalues --- 0.17630 0.19286 0.30750 0.34423 0.34457 Eigenvalues --- 0.34458 0.34461 0.34463 0.34464 0.34471 Eigenvalues --- 0.34626 0.34736 0.37355 0.38874 0.39108 Eigenvalues --- 0.41622 0.508491000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R10 D20 R5 1 0.70044 -0.47645 -0.13550 0.13389 -0.13168 D36 D35 R13 D17 D3 1 -0.12688 -0.12083 0.11731 0.11316 0.11225 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05377 0.10968 -0.00512 -0.08234 2 R2 -0.47808 -0.47645 -0.00002 0.00619 3 R3 0.00634 -0.00020 0.00010 0.01427 4 R4 0.00530 0.00129 0.00027 0.01934 5 R5 -0.03775 -0.13168 0.00061 0.01971 6 R6 0.00180 0.00231 -0.00029 0.02492 7 R7 0.56621 0.70044 -0.00026 0.04149 8 R8 -0.00158 -0.00339 -0.00143 0.05119 9 R9 -0.00066 0.00013 0.00085 0.05357 10 R10 -0.04330 -0.13550 -0.00034 0.05754 11 R11 -0.00064 -0.00110 -0.00048 0.06237 12 R12 -0.00159 -0.00173 -0.00055 0.06503 13 R13 0.04725 0.11731 0.00024 0.06568 14 R14 0.00181 -0.00012 -0.00047 0.06823 15 R15 0.00529 0.00097 -0.00005 0.07206 16 R16 0.00634 0.00019 0.00017 0.07845 17 A1 0.07835 0.10648 -0.00037 0.08240 18 A2 0.00854 -0.01635 0.00008 0.08267 19 A3 0.00008 -0.02436 -0.00020 0.08581 20 A4 0.02026 0.00364 -0.00030 0.09145 21 A5 -0.00050 -0.00588 -0.00035 0.09891 22 A6 -0.06154 -0.01407 -0.00082 0.10227 23 A7 0.01018 0.01370 0.00037 0.14863 24 A8 -0.00596 -0.01578 0.00018 0.14874 25 A9 0.00585 0.01068 -0.00086 0.15862 26 A10 -0.13309 -0.10315 -0.00240 0.17630 27 A11 -0.04882 0.05637 -0.00044 0.19286 28 A12 -0.02598 0.03217 0.00096 0.30750 29 A13 -0.06733 -0.00720 -0.00004 0.34423 30 A14 0.02886 -0.07897 0.00003 0.34457 31 A15 0.17813 0.01271 0.00048 0.34458 32 A16 -0.11615 -0.10896 -0.00004 0.34461 33 A17 0.02061 -0.06756 -0.00004 0.34463 34 A18 -0.03705 -0.00525 -0.00033 0.34464 35 A19 0.01478 0.04439 -0.00022 0.34471 36 A20 0.04067 0.04163 0.00007 0.34626 37 A21 0.02058 0.01486 0.00010 0.34736 38 A22 0.00876 0.01760 0.00025 0.37355 39 A23 0.00623 0.00470 -0.00270 0.38874 40 A24 -0.00614 -0.01866 -0.00096 0.39108 41 A25 0.06643 0.09884 -0.00253 0.41622 42 A26 0.02333 0.01165 -0.00411 0.50849 43 A27 0.04519 -0.00039 0.000001000.00000 44 A28 -0.01350 -0.02734 0.000001000.00000 45 A29 -0.03677 -0.02420 0.000001000.00000 46 A30 -0.01784 -0.00536 0.000001000.00000 47 D1 0.10052 0.04179 0.000001000.00000 48 D2 0.07091 0.01536 0.000001000.00000 49 D3 0.18345 0.11225 0.000001000.00000 50 D4 0.15384 0.08583 0.000001000.00000 51 D5 0.05382 -0.00747 0.000001000.00000 52 D6 0.02422 -0.03390 0.000001000.00000 53 D7 0.00128 0.00435 0.000001000.00000 54 D8 -0.00278 0.01255 0.000001000.00000 55 D9 0.00501 0.01556 0.000001000.00000 56 D10 -0.04582 -0.01948 0.000001000.00000 57 D11 -0.04987 -0.01128 0.000001000.00000 58 D12 -0.04208 -0.00827 0.000001000.00000 59 D13 0.01481 -0.00421 0.000001000.00000 60 D14 0.01076 0.00399 0.000001000.00000 61 D15 0.01855 0.00700 0.000001000.00000 62 D16 0.00552 0.05935 0.000001000.00000 63 D17 0.20532 0.11316 0.000001000.00000 64 D18 -0.04835 -0.08432 0.000001000.00000 65 D19 0.03258 0.08008 0.000001000.00000 66 D20 0.23238 0.13389 0.000001000.00000 67 D21 -0.02129 -0.06359 0.000001000.00000 68 D22 -0.00207 0.00424 0.000001000.00000 69 D23 -0.00345 0.00743 0.000001000.00000 70 D24 0.01725 0.00548 0.000001000.00000 71 D25 -0.13722 0.02253 0.000001000.00000 72 D26 -0.13860 0.02573 0.000001000.00000 73 D27 -0.11790 0.02378 0.000001000.00000 74 D28 0.04282 0.01584 0.000001000.00000 75 D29 0.04144 0.01904 0.000001000.00000 76 D30 0.06214 0.01709 0.000001000.00000 77 D31 0.00352 -0.05737 0.000001000.00000 78 D32 -0.02016 -0.06342 0.000001000.00000 79 D33 0.04276 0.07188 0.000001000.00000 80 D34 0.01908 0.06583 0.000001000.00000 81 D35 -0.10538 -0.12083 0.000001000.00000 82 D36 -0.12906 -0.12688 0.000001000.00000 83 D37 -0.09756 -0.05400 0.000001000.00000 84 D38 -0.03464 0.00982 0.000001000.00000 85 D39 -0.18340 -0.11176 0.000001000.00000 86 D40 -0.07120 -0.04291 0.000001000.00000 87 D41 -0.00827 0.02091 0.000001000.00000 88 D42 -0.15703 -0.10066 0.000001000.00000 RFO step: Lambda0=3.169676568D-04 Lambda=-2.20256603D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00688322 RMS(Int)= 0.00004115 Iteration 2 RMS(Cart)= 0.00003614 RMS(Int)= 0.00002729 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002729 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60680 -0.00341 0.00000 0.00135 0.00136 2.60815 R2 4.04063 0.00492 0.00000 -0.00166 -0.00165 4.03899 R3 2.02966 -0.00008 0.00000 -0.00045 -0.00045 2.02921 R4 2.03057 -0.00024 0.00000 -0.00063 -0.00063 2.02994 R5 2.62052 0.00191 0.00000 -0.00482 -0.00483 2.61570 R6 2.03567 -0.00057 0.00000 -0.00011 -0.00011 2.03557 R7 3.96260 -0.00153 0.00000 0.05592 0.05591 4.01852 R8 2.02969 -0.00002 0.00000 -0.00067 -0.00067 2.02902 R9 2.03068 0.00017 0.00000 0.00003 0.00003 2.03071 R10 2.62261 0.00117 0.00000 -0.00690 -0.00690 2.61570 R11 2.03043 0.00043 0.00000 0.00070 0.00070 2.03112 R12 2.02979 0.00012 0.00000 -0.00008 -0.00008 2.02971 R13 2.60772 -0.00383 0.00000 -0.00002 -0.00001 2.60771 R14 2.03560 -0.00066 0.00000 -0.00034 -0.00034 2.03526 R15 2.03074 -0.00022 0.00000 -0.00060 -0.00060 2.03014 R16 2.02967 -0.00013 0.00000 -0.00051 -0.00051 2.02917 A1 1.79686 -0.00004 0.00000 0.00526 0.00526 1.80211 A2 2.08683 0.00000 0.00000 0.00260 0.00256 2.08939 A3 2.07856 0.00023 0.00000 -0.00298 -0.00297 2.07560 A4 1.75426 0.00061 0.00000 0.00478 0.00476 1.75902 A5 1.60373 -0.00116 0.00000 -0.00896 -0.00896 1.59476 A6 2.00370 0.00004 0.00000 -0.00059 -0.00058 2.00313 A7 2.12075 0.00004 0.00000 -0.00275 -0.00275 2.11800 A8 2.04796 -0.00001 0.00000 0.00236 0.00235 2.05030 A9 2.04777 -0.00006 0.00000 0.00287 0.00286 2.05062 A10 1.81139 0.00050 0.00000 -0.00583 -0.00583 1.80556 A11 2.08296 -0.00047 0.00000 0.00150 0.00146 2.08442 A12 2.06250 0.00047 0.00000 0.00795 0.00788 2.07039 A13 1.75890 0.00069 0.00000 -0.00137 -0.00135 1.75755 A14 1.62184 -0.00045 0.00000 -0.01020 -0.01016 1.61168 A15 2.00424 -0.00041 0.00000 -0.00013 -0.00019 2.00406 A16 1.81576 0.00080 0.00000 -0.00872 -0.00872 1.80704 A17 1.62062 -0.00053 0.00000 -0.00918 -0.00913 1.61149 A18 1.76723 0.00014 0.00000 -0.00630 -0.00631 1.76092 A19 2.06260 0.00009 0.00000 0.00862 0.00852 2.07112 A20 2.08697 -0.00053 0.00000 -0.00019 -0.00030 2.08667 A21 1.99320 0.00021 0.00000 0.00524 0.00513 1.99833 A22 2.11375 0.00029 0.00000 0.00106 0.00105 2.11480 A23 2.05122 -0.00016 0.00000 0.00041 0.00041 2.05162 A24 2.05210 -0.00013 0.00000 -0.00016 -0.00016 2.05195 A25 1.80222 -0.00026 0.00000 0.00161 0.00162 1.80384 A26 1.60024 -0.00100 0.00000 -0.00553 -0.00553 1.59471 A27 1.75209 0.00076 0.00000 0.00521 0.00520 1.75729 A28 2.07376 0.00025 0.00000 -0.00047 -0.00048 2.07329 A29 2.09387 -0.00019 0.00000 -0.00157 -0.00158 2.09229 A30 2.00100 0.00019 0.00000 0.00133 0.00134 2.00234 D1 1.12632 -0.00090 0.00000 0.00512 0.00511 1.13143 D2 -1.62067 -0.00082 0.00000 -0.00257 -0.00258 -1.62324 D3 3.05010 -0.00017 0.00000 0.01584 0.01584 3.06594 D4 0.30311 -0.00009 0.00000 0.00814 0.00815 0.31126 D5 -0.61189 0.00042 0.00000 0.01360 0.01359 -0.59830 D6 2.92431 0.00051 0.00000 0.00590 0.00590 2.93021 D7 0.00385 -0.00001 0.00000 -0.00025 -0.00025 0.00361 D8 -2.09330 0.00007 0.00000 0.00157 0.00157 -2.09173 D9 2.17505 0.00000 0.00000 0.00079 0.00080 2.17585 D10 -2.15847 -0.00024 0.00000 -0.00700 -0.00702 -2.16549 D11 2.02756 -0.00016 0.00000 -0.00518 -0.00520 2.02237 D12 0.01273 -0.00023 0.00000 -0.00596 -0.00597 0.00676 D13 2.10608 -0.00010 0.00000 -0.00501 -0.00501 2.10107 D14 0.00893 -0.00003 0.00000 -0.00319 -0.00319 0.00574 D15 -2.00591 -0.00010 0.00000 -0.00397 -0.00397 -2.00987 D16 -1.13492 0.00051 0.00000 -0.00019 -0.00017 -1.13509 D17 -3.07272 -0.00047 0.00000 0.00486 0.00487 -3.06785 D18 0.62806 0.00043 0.00000 -0.01295 -0.01298 0.61508 D19 1.61210 0.00044 0.00000 0.00740 0.00741 1.61952 D20 -0.32570 -0.00054 0.00000 0.01244 0.01246 -0.31324 D21 -2.90811 0.00036 0.00000 -0.00536 -0.00540 -2.91350 D22 -0.00106 0.00013 0.00000 0.00138 0.00140 0.00034 D23 2.09312 0.00022 0.00000 0.00577 0.00579 2.09892 D24 -2.17650 0.00033 0.00000 0.00798 0.00799 -2.16851 D25 2.16456 0.00010 0.00000 0.00015 0.00014 2.16470 D26 -2.02444 0.00020 0.00000 0.00453 0.00454 -2.01990 D27 -0.01088 0.00030 0.00000 0.00675 0.00674 -0.00414 D28 -2.09465 -0.00032 0.00000 -0.00260 -0.00261 -2.09726 D29 -0.00047 -0.00023 0.00000 0.00178 0.00178 0.00132 D30 2.01309 -0.00012 0.00000 0.00400 0.00398 2.01708 D31 1.13084 -0.00032 0.00000 0.00329 0.00327 1.13411 D32 -1.61891 -0.00030 0.00000 -0.00037 -0.00040 -1.61931 D33 -0.63332 -0.00019 0.00000 0.01630 0.01635 -0.61697 D34 2.90012 -0.00017 0.00000 0.01264 0.01268 2.91280 D35 3.08407 0.00017 0.00000 -0.01090 -0.01092 3.07315 D36 0.33432 0.00019 0.00000 -0.01457 -0.01459 0.31974 D37 -1.12518 0.00073 0.00000 -0.00920 -0.00920 -1.13438 D38 0.61053 -0.00053 0.00000 -0.01496 -0.01496 0.59557 D39 -3.05324 0.00005 0.00000 -0.01608 -0.01608 -3.06932 D40 1.62437 0.00071 0.00000 -0.00541 -0.00541 1.61896 D41 -2.92310 -0.00056 0.00000 -0.01117 -0.01117 -2.93427 D42 -0.30369 0.00003 0.00000 -0.01229 -0.01229 -0.31598 Item Value Threshold Converged? Maximum Force 0.004921 0.000450 NO RMS Force 0.000900 0.000300 NO Maximum Displacement 0.024933 0.001800 NO RMS Displacement 0.006893 0.001200 NO Predicted change in Energy= 4.870462D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.953474 0.709167 -2.468379 2 6 0 0.051755 1.188329 -1.653023 3 6 0 0.660395 0.379473 -0.708975 4 6 0 -0.910516 -0.054911 0.656890 5 6 0 -1.996139 0.621371 0.127749 6 6 0 -2.530571 0.268807 -1.094674 7 1 0 -1.455329 1.377006 -3.143066 8 1 0 0.104957 2.253756 -1.503544 9 1 0 -2.182018 1.620820 0.483427 10 1 0 -2.526559 -0.766373 -1.381934 11 1 0 -3.329734 0.848864 -1.516452 12 1 0 -0.915669 -0.314092 -2.793045 13 1 0 1.390962 0.801507 -0.044889 14 1 0 0.807051 -0.659879 -0.939227 15 1 0 -0.827639 -1.112487 0.483940 16 1 0 -0.475659 0.280843 1.579825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380176 0.000000 3 C 2.410140 1.384167 0.000000 4 C 3.217602 2.794155 2.126508 0.000000 5 C 2.799060 2.772446 2.795675 1.384170 0.000000 6 C 2.137339 2.797441 3.216096 2.407768 1.379940 7 H 1.073811 2.127705 3.375820 4.097178 3.400249 8 H 2.106404 1.077177 2.110163 3.320934 3.120962 9 H 3.324694 3.121091 3.322962 2.110659 1.077012 10 H 2.414991 3.246853 3.452900 2.697142 2.118094 11 H 2.563649 3.401228 4.097985 3.375328 2.129231 12 H 1.074195 2.119629 2.703398 3.459660 3.251699 13 H 3.373160 2.128192 1.073709 2.553966 3.396278 14 H 2.704078 2.120341 1.074605 2.421489 3.261582 15 H 3.471375 3.260935 2.421412 1.074825 2.120974 16 H 4.098746 3.398970 2.557137 1.074076 2.129869 6 7 8 9 10 6 C 0.000000 7 H 2.565182 0.000000 8 H 3.324636 2.427182 0.000000 9 H 2.107090 3.706612 3.094982 0.000000 10 H 1.074306 2.973751 4.007599 3.049093 0.000000 11 H 1.073790 2.537361 3.710929 2.431601 1.808916 12 H 2.414983 1.809298 3.049317 4.010335 2.188781 13 H 4.094415 4.246324 2.427037 3.703589 4.426388 14 H 3.467902 3.758214 3.049698 4.019958 3.364564 15 H 2.701846 4.443731 4.018883 3.050461 2.547079 16 H 3.372795 4.946415 3.706300 2.430902 3.751648 11 12 13 14 15 11 H 0.000000 12 H 2.968142 0.000000 13 H 4.944968 3.757322 0.000000 14 H 4.441000 2.554207 1.810094 0.000000 15 H 3.756188 3.373991 2.977453 2.214152 0.000000 16 H 4.249155 4.435036 2.528845 2.979249 1.807270 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 -1.074089 -1.200395 -0.179002 2 6 0 -1.385946 0.004863 0.416803 3 6 0 -1.058213 1.209692 -0.180605 4 6 0 1.068273 1.200282 -0.179087 5 6 0 1.386474 -0.007179 0.418166 6 6 0 1.063237 -1.207480 -0.181027 7 1 0 -1.277564 -2.118659 0.339128 8 1 0 -1.547631 0.005637 1.481776 9 1 0 1.547316 -0.009072 1.483099 10 1 0 1.087695 -1.273762 -1.253008 11 1 0 1.259754 -2.130834 0.330659 12 1 0 -1.101084 -1.272647 -1.250425 13 1 0 -1.253880 2.127599 0.340944 14 1 0 -1.101053 1.281560 -1.251947 15 1 0 1.113083 1.273189 -1.250500 16 1 0 1.274947 2.118286 0.338788 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5402446 3.7779085 2.3927135 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 229.0956834197 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.53D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Chair+Boat Transition Structures\Exercise (e)\QST2_Trial2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000287 0.000564 -0.001864 Ang= -0.23 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724547. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602764132 A.U. after 11 cycles NFock= 11 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 0.002152764 0.001275391 -0.001139422 2 6 -0.001031673 -0.000600909 -0.000436394 3 6 -0.001235431 0.000449756 0.001197680 4 6 0.001353360 0.000483683 0.000006519 5 6 0.000157874 -0.000441557 -0.001346691 6 6 -0.001961940 -0.000010440 0.001808495 7 1 0.000021228 0.000002410 -0.000141428 8 1 0.000356805 -0.000622965 -0.000348082 9 1 -0.000298146 -0.000742315 0.000205420 10 1 -0.000092789 0.000059926 -0.000018387 11 1 -0.000091416 0.000119733 0.000138741 12 1 0.000024697 0.000016985 -0.000022224 13 1 0.000633798 -0.000276061 -0.000173294 14 1 -0.000009584 0.000018729 0.000435728 15 1 0.000193797 0.000261667 -0.000281445 16 1 -0.000173343 0.000005967 0.000114784 ------------------------------------------------------------------- Cartesian Forces: Max 0.002152764 RMS 0.000734265 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002209204 RMS 0.000415489 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 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05089 0.00525 0.01444 0.01871 0.01956 Eigenvalues --- 0.02370 0.04078 0.04714 0.05315 0.05818 Eigenvalues --- 0.06269 0.06499 0.06557 0.06844 0.07306 Eigenvalues --- 0.07828 0.08239 0.08337 0.08618 0.09126 Eigenvalues --- 0.09866 0.10173 0.14884 0.14901 0.15820 Eigenvalues --- 0.17745 0.19247 0.30776 0.34425 0.34457 Eigenvalues --- 0.34457 0.34462 0.34463 0.34466 0.34490 Eigenvalues --- 0.34627 0.34736 0.37417 0.38672 0.39347 Eigenvalues --- 0.41565 0.507841000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 D36 D20 D18 1 0.65604 -0.45594 -0.14923 0.14041 -0.13880 R10 R5 D35 A14 D3 1 -0.12633 -0.12578 -0.12311 -0.12213 0.12146 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05427 0.10450 -0.00178 -0.05089 2 R2 -0.47665 -0.45594 -0.00013 0.00525 3 R3 0.00657 0.00222 0.00015 0.01444 4 R4 0.00554 0.00184 0.00035 0.01871 5 R5 -0.03737 -0.12578 -0.00016 0.01956 6 R6 0.00195 -0.00960 -0.00058 0.02370 7 R7 0.56770 0.65604 0.00016 0.04078 8 R8 -0.00137 0.00129 -0.00021 0.04714 9 R9 -0.00049 -0.00476 0.00000 0.05315 10 R10 -0.04276 -0.12633 -0.00039 0.05818 11 R11 -0.00052 -0.00768 0.00015 0.06269 12 R12 -0.00142 -0.00133 -0.00035 0.06499 13 R13 0.04788 0.11597 -0.00030 0.06557 14 R14 0.00197 -0.00962 0.00048 0.06844 15 R15 0.00552 0.00030 0.00058 0.07306 16 R16 0.00658 0.00272 0.00022 0.07828 17 A1 0.07634 0.09985 -0.00012 0.08239 18 A2 0.00852 -0.02120 0.00044 0.08337 19 A3 0.00068 -0.02780 0.00047 0.08618 20 A4 0.01947 0.02596 -0.00033 0.09126 21 A5 0.00192 0.01019 -0.00003 0.09866 22 A6 -0.06230 -0.02174 -0.00055 0.10173 23 A7 0.01070 0.04208 0.00020 0.14884 24 A8 -0.00620 -0.01933 0.00032 0.14901 25 A9 0.00587 -0.00781 -0.00016 0.15820 26 A10 -0.13496 -0.10373 0.00013 0.17745 27 A11 -0.04809 0.06536 -0.00028 0.19247 28 A12 -0.02721 0.03993 0.00139 0.30776 29 A13 -0.06690 -0.00478 -0.00006 0.34425 30 A14 0.03130 -0.12213 -0.00005 0.34457 31 A15 0.17470 0.01316 -0.00002 0.34457 32 A16 -0.11819 -0.10579 0.00003 0.34462 33 A17 0.02350 -0.11642 0.00000 0.34463 34 A18 -0.03652 -0.00032 0.00002 0.34466 35 A19 0.01284 0.04288 0.00026 0.34490 36 A20 0.03943 0.04885 -0.00008 0.34627 37 A21 0.01948 0.02491 -0.00005 0.34736 38 A22 0.00897 0.05188 0.00095 0.37417 39 A23 0.00648 -0.01326 -0.00106 0.38672 40 A24 -0.00612 -0.02721 0.00121 0.39347 41 A25 0.06482 0.08512 -0.00004 0.41565 42 A26 0.02579 0.03256 -0.00196 0.50784 43 A27 0.04517 0.02381 0.000001000.00000 44 A28 -0.01357 -0.03000 0.000001000.00000 45 A29 -0.03702 -0.03134 0.000001000.00000 46 A30 -0.01803 -0.01069 0.000001000.00000 47 D1 0.10438 0.02920 0.000001000.00000 48 D2 0.07334 -0.01159 0.000001000.00000 49 D3 0.18604 0.12146 0.000001000.00000 50 D4 0.15501 0.08067 0.000001000.00000 51 D5 0.05627 -0.03346 0.000001000.00000 52 D6 0.02524 -0.07426 0.000001000.00000 53 D7 0.00128 0.01364 0.000001000.00000 54 D8 -0.00272 0.02144 0.000001000.00000 55 D9 0.00480 0.02244 0.000001000.00000 56 D10 -0.04602 -0.01288 0.000001000.00000 57 D11 -0.05001 -0.00507 0.000001000.00000 58 D12 -0.04249 -0.00408 0.000001000.00000 59 D13 0.01511 0.00407 0.000001000.00000 60 D14 0.01111 0.01188 0.000001000.00000 61 D15 0.01863 0.01288 0.000001000.00000 62 D16 0.00196 0.05484 0.000001000.00000 63 D17 0.20113 0.10205 0.000001000.00000 64 D18 -0.05083 -0.13880 0.000001000.00000 65 D19 0.03044 0.09320 0.000001000.00000 66 D20 0.22962 0.14041 0.000001000.00000 67 D21 -0.02234 -0.10044 0.000001000.00000 68 D22 -0.00200 0.02216 0.000001000.00000 69 D23 -0.00362 0.01195 0.000001000.00000 70 D24 0.01686 0.01042 0.000001000.00000 71 D25 -0.13524 0.05164 0.000001000.00000 72 D26 -0.13686 0.04144 0.000001000.00000 73 D27 -0.11638 0.03991 0.000001000.00000 74 D28 0.04219 0.03646 0.000001000.00000 75 D29 0.04056 0.02625 0.000001000.00000 76 D30 0.06104 0.02472 0.000001000.00000 77 D31 0.00672 -0.07187 0.000001000.00000 78 D32 -0.01866 -0.09799 0.000001000.00000 79 D33 0.04518 0.11541 0.000001000.00000 80 D34 0.01980 0.08929 0.000001000.00000 81 D35 -0.10274 -0.12311 0.000001000.00000 82 D36 -0.12812 -0.14923 0.000001000.00000 83 D37 -0.10137 -0.04545 0.000001000.00000 84 D38 -0.03665 0.03397 0.000001000.00000 85 D39 -0.18589 -0.12034 0.000001000.00000 86 D40 -0.07330 -0.01634 0.000001000.00000 87 D41 -0.00858 0.06309 0.000001000.00000 88 D42 -0.15781 -0.09123 0.000001000.00000 RFO step: Lambda0=6.193142811D-05 Lambda=-7.69408585D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00437734 RMS(Int)= 0.00003542 Iteration 2 RMS(Cart)= 0.00002971 RMS(Int)= 0.00002029 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60815 -0.00068 0.00000 0.00244 0.00243 2.61059 R2 4.03899 0.00221 0.00000 -0.00133 -0.00133 4.03766 R3 2.02921 0.00008 0.00000 0.00023 0.00023 2.02944 R4 2.02994 -0.00001 0.00000 0.00005 0.00005 2.02998 R5 2.61570 0.00036 0.00000 -0.00357 -0.00358 2.61212 R6 2.03557 -0.00065 0.00000 -0.00149 -0.00149 2.03408 R7 4.01852 -0.00108 0.00000 0.02078 0.02078 4.03930 R8 2.02902 0.00022 0.00000 0.00059 0.00059 2.02960 R9 2.03071 -0.00011 0.00000 -0.00065 -0.00065 2.03006 R10 2.61570 0.00041 0.00000 -0.00351 -0.00351 2.61219 R11 2.03112 -0.00020 0.00000 -0.00108 -0.00108 2.03004 R12 2.02971 0.00003 0.00000 -0.00009 -0.00009 2.02962 R13 2.60771 -0.00050 0.00000 0.00320 0.00320 2.61091 R14 2.03526 -0.00057 0.00000 -0.00116 -0.00116 2.03410 R15 2.03014 -0.00005 0.00000 -0.00016 -0.00016 2.02998 R16 2.02917 0.00008 0.00000 0.00026 0.00026 2.02943 A1 1.80211 -0.00027 0.00000 -0.00054 -0.00053 1.80158 A2 2.08939 0.00000 0.00000 0.00216 0.00215 2.09154 A3 2.07560 0.00004 0.00000 -0.00314 -0.00314 2.07246 A4 1.75902 0.00047 0.00000 0.00532 0.00532 1.76433 A5 1.59476 -0.00022 0.00000 -0.00011 -0.00012 1.59464 A6 2.00313 -0.00003 0.00000 -0.00155 -0.00156 2.00157 A7 2.11800 0.00104 0.00000 0.00412 0.00410 2.12210 A8 2.05030 -0.00034 0.00000 0.00128 0.00125 2.05155 A9 2.05062 -0.00064 0.00000 -0.00081 -0.00085 2.04977 A10 1.80556 0.00016 0.00000 -0.00416 -0.00415 1.80141 A11 2.08442 -0.00004 0.00000 0.00430 0.00428 2.08869 A12 2.07039 0.00018 0.00000 0.00376 0.00370 2.07408 A13 1.75755 0.00038 0.00000 0.00110 0.00111 1.75866 A14 1.61168 -0.00044 0.00000 -0.01105 -0.01103 1.60065 A15 2.00406 -0.00022 0.00000 -0.00098 -0.00102 2.00304 A16 1.80704 0.00020 0.00000 -0.00675 -0.00674 1.80030 A17 1.61149 -0.00045 0.00000 -0.01058 -0.01057 1.60092 A18 1.76092 0.00022 0.00000 -0.00290 -0.00290 1.75802 A19 2.07112 0.00001 0.00000 0.00402 0.00392 2.07504 A20 2.08667 -0.00009 0.00000 0.00242 0.00236 2.08904 A21 1.99833 0.00009 0.00000 0.00424 0.00417 2.00250 A22 2.11480 0.00111 0.00000 0.00720 0.00718 2.12198 A23 2.05162 -0.00064 0.00000 -0.00237 -0.00240 2.04922 A24 2.05195 -0.00039 0.00000 -0.00057 -0.00059 2.05136 A25 1.80384 -0.00049 0.00000 -0.00284 -0.00282 1.80103 A26 1.59471 -0.00015 0.00000 0.00105 0.00104 1.59575 A27 1.75729 0.00061 0.00000 0.00590 0.00590 1.76318 A28 2.07329 0.00007 0.00000 -0.00045 -0.00046 2.07283 A29 2.09229 -0.00004 0.00000 -0.00107 -0.00107 2.09122 A30 2.00234 -0.00001 0.00000 -0.00045 -0.00045 2.00188 D1 1.13143 -0.00052 0.00000 0.00627 0.00626 1.13770 D2 -1.62324 -0.00056 0.00000 -0.00673 -0.00674 -1.62999 D3 3.06594 -0.00011 0.00000 0.01352 0.01353 3.07947 D4 0.31126 -0.00016 0.00000 0.00053 0.00052 0.31178 D5 -0.59830 -0.00011 0.00000 0.00775 0.00775 -0.59056 D6 2.93021 -0.00016 0.00000 -0.00525 -0.00526 2.92495 D7 0.00361 -0.00001 0.00000 -0.00400 -0.00400 -0.00039 D8 -2.09173 0.00004 0.00000 -0.00336 -0.00336 -2.09508 D9 2.17585 0.00001 0.00000 -0.00382 -0.00382 2.17203 D10 -2.16549 -0.00010 0.00000 -0.00837 -0.00838 -2.17387 D11 2.02237 -0.00005 0.00000 -0.00774 -0.00774 2.01463 D12 0.00676 -0.00008 0.00000 -0.00820 -0.00820 -0.00144 D13 2.10107 -0.00007 0.00000 -0.00738 -0.00738 2.09368 D14 0.00574 -0.00002 0.00000 -0.00674 -0.00674 -0.00101 D15 -2.00987 -0.00005 0.00000 -0.00721 -0.00721 -2.01708 D16 -1.13509 0.00025 0.00000 -0.00168 -0.00168 -1.13677 D17 -3.06785 -0.00032 0.00000 -0.00218 -0.00217 -3.07001 D18 0.61508 -0.00011 0.00000 -0.01602 -0.01603 0.59904 D19 1.61952 0.00036 0.00000 0.01176 0.01176 1.63128 D20 -0.31324 -0.00021 0.00000 0.01126 0.01127 -0.30197 D21 -2.91350 0.00000 0.00000 -0.00258 -0.00260 -2.91610 D22 0.00034 0.00005 0.00000 -0.00161 -0.00160 -0.00127 D23 2.09892 -0.00004 0.00000 -0.00187 -0.00184 2.09708 D24 -2.16851 -0.00003 0.00000 -0.00037 -0.00035 -2.16886 D25 2.16470 0.00023 0.00000 0.00195 0.00194 2.16664 D26 -2.01990 0.00014 0.00000 0.00169 0.00170 -2.01820 D27 -0.00414 0.00016 0.00000 0.00319 0.00319 -0.00096 D28 -2.09726 -0.00004 0.00000 -0.00144 -0.00147 -2.09873 D29 0.00132 -0.00013 0.00000 -0.00170 -0.00170 -0.00038 D30 2.01708 -0.00012 0.00000 -0.00021 -0.00022 2.01686 D31 1.13411 -0.00023 0.00000 0.00503 0.00504 1.13915 D32 -1.61931 -0.00036 0.00000 -0.00697 -0.00697 -1.62627 D33 -0.61697 0.00019 0.00000 0.02030 0.02032 -0.59664 D34 2.91280 0.00006 0.00000 0.00829 0.00832 2.92112 D35 3.07315 0.00014 0.00000 -0.00215 -0.00216 3.07099 D36 0.31974 0.00001 0.00000 -0.01415 -0.01417 0.30557 D37 -1.13438 0.00053 0.00000 -0.00429 -0.00429 -1.13867 D38 0.59557 0.00008 0.00000 -0.00488 -0.00488 0.59069 D39 -3.06932 0.00014 0.00000 -0.00914 -0.00915 -3.07847 D40 1.61896 0.00061 0.00000 0.00733 0.00734 1.62631 D41 -2.93427 0.00016 0.00000 0.00674 0.00675 -2.92752 D42 -0.31598 0.00021 0.00000 0.00248 0.00249 -0.31349 Item Value Threshold Converged? Maximum Force 0.002209 0.000450 NO RMS Force 0.000415 0.000300 NO Maximum Displacement 0.012882 0.001800 NO RMS Displacement 0.004382 0.001200 NO Predicted change in Energy=-7.666975D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.955079 0.709173 -2.468715 2 6 0 0.050081 1.188508 -1.651200 3 6 0 0.664469 0.382982 -0.710808 4 6 0 -0.914172 -0.057615 0.661305 5 6 0 -1.993985 0.619557 0.126298 6 6 0 -2.533245 0.270283 -1.096863 7 1 0 -1.452441 1.373984 -3.149883 8 1 0 0.108461 2.253493 -1.506264 9 1 0 -2.181671 1.616399 0.486458 10 1 0 -2.532716 -0.764423 -1.385532 11 1 0 -3.334562 0.851812 -1.512837 12 1 0 -0.915106 -0.315008 -2.790278 13 1 0 1.395928 0.803976 -0.046540 14 1 0 0.805187 -0.658523 -0.933294 15 1 0 -0.821305 -1.112353 0.479865 16 1 0 -0.478033 0.279957 1.582913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381463 0.000000 3 C 2.412379 1.382274 0.000000 4 C 3.222834 2.798265 2.137505 0.000000 5 C 2.796686 2.767926 2.797158 1.382313 0.000000 6 C 2.136636 2.797142 3.222905 2.412482 1.381636 7 H 1.073933 2.130263 3.378236 4.106624 3.405259 8 H 2.107689 1.076387 2.107299 3.329467 3.123345 9 H 3.325753 3.119838 3.324948 2.107000 1.076399 10 H 2.415307 3.248901 3.463205 2.703480 2.119260 11 H 2.568266 3.404162 4.105522 3.378201 2.130224 12 H 1.074219 2.118878 2.703044 3.461167 3.247123 13 H 3.376855 2.129343 1.074020 2.565140 3.399323 14 H 2.706777 2.120636 1.074260 2.420750 3.254472 15 H 3.468426 3.254952 2.421003 1.074252 2.121250 16 H 4.102132 3.400567 2.564582 1.074027 2.129593 6 7 8 9 10 6 C 0.000000 7 H 2.569277 0.000000 8 H 3.328565 2.431343 0.000000 9 H 2.107733 3.716653 3.101859 0.000000 10 H 1.074219 2.975351 4.012258 3.048917 0.000000 11 H 1.073927 2.548522 3.717413 2.431241 1.808695 12 H 2.414249 1.808519 3.048538 4.008930 2.189052 13 H 4.102000 4.250746 2.426822 3.707200 4.437005 14 H 3.469087 3.760483 3.048534 4.014011 3.370063 15 H 2.707119 4.444690 4.017225 3.049054 2.555326 16 H 3.377157 4.954364 3.712389 2.427071 3.758207 11 12 13 14 15 11 H 0.000000 12 H 2.974406 0.000000 13 H 4.952762 3.757805 0.000000 14 H 4.444604 2.554564 1.809478 0.000000 15 H 3.761020 3.367253 2.977506 2.201921 0.000000 16 H 4.250935 4.435067 2.538000 2.976356 1.809165 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 -1.068776 -1.205552 -0.179570 2 6 0 -1.384250 0.000278 0.416156 3 6 0 -1.067733 1.206827 -0.179442 4 6 0 1.069772 1.205522 -0.180042 5 6 0 1.383676 -0.001001 0.417081 6 6 0 1.067860 -1.206958 -0.178607 7 1 0 -1.276162 -2.125654 0.333981 8 1 0 -1.553551 0.001101 1.479146 9 1 0 1.548308 0.000530 1.480815 10 1 0 1.095103 -1.277004 -1.250194 11 1 0 1.272358 -2.126791 0.336571 12 1 0 -1.093947 -1.274487 -1.251280 13 1 0 -1.267610 2.125079 0.340540 14 1 0 -1.100051 1.280070 -1.250715 15 1 0 1.101869 1.278312 -1.251344 16 1 0 1.270389 2.124143 0.339017 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5319472 3.7747073 2.3880749 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.9862781507 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.48D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Chair+Boat Transition Structures\Exercise (e)\QST2_Trial2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000217 0.000237 -0.001829 Ang= 0.21 deg. Keep R1 ints in memory in canonical form, NReq=4724547. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602767434 A.U. after 10 cycles NFock= 10 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 0.000460692 0.000037977 0.000160851 2 6 0.001077135 -0.000622173 -0.000531038 3 6 -0.000656110 0.000763106 -0.000206972 4 6 -0.000275576 0.000953629 -0.000485343 5 6 -0.000294417 -0.001199208 0.000572122 6 6 0.000160295 0.000164743 0.000586355 7 1 0.000062917 0.000178682 0.000220085 8 1 0.000045347 -0.000032664 -0.000206772 9 1 -0.000322915 -0.000168687 0.000081378 10 1 -0.000299841 -0.000077879 0.000114621 11 1 0.000111925 0.000160561 0.000152077 12 1 0.000143276 0.000030150 -0.000294049 13 1 0.000143606 -0.000041561 -0.000316634 14 1 -0.000015483 -0.000034836 0.000109958 15 1 -0.000030384 -0.000007833 -0.000006173 16 1 -0.000310466 -0.000104008 0.000049533 ------------------------------------------------------------------- Cartesian Forces: Max 0.001199208 RMS 0.000392349 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000986760 RMS 0.000267229 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 10 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05498 0.00246 0.01461 0.01836 0.01940 Eigenvalues --- 0.02626 0.04059 0.04805 0.05310 0.05911 Eigenvalues --- 0.06289 0.06515 0.06580 0.06791 0.07287 Eigenvalues --- 0.07833 0.08244 0.08305 0.08669 0.09204 Eigenvalues --- 0.09845 0.10147 0.14944 0.14971 0.15767 Eigenvalues --- 0.17877 0.19252 0.30625 0.34425 0.34457 Eigenvalues --- 0.34459 0.34463 0.34463 0.34466 0.34490 Eigenvalues --- 0.34627 0.34736 0.37498 0.38637 0.39259 Eigenvalues --- 0.41576 0.504931000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R10 A14 R5 1 0.68246 -0.39817 -0.14396 -0.14124 -0.13882 D18 A17 D36 D20 D33 1 -0.13843 -0.13555 -0.13539 0.12862 0.11715 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05432 0.09850 0.00029 -0.05498 2 R2 -0.47606 -0.39817 -0.00024 0.00246 3 R3 0.00665 0.00075 -0.00004 0.01461 4 R4 0.00562 0.00422 -0.00024 0.01836 5 R5 -0.03709 -0.13882 -0.00001 0.01940 6 R6 0.00212 -0.00696 0.00015 0.02626 7 R7 0.56861 0.68246 0.00003 0.04059 8 R8 -0.00133 -0.00361 0.00015 0.04805 9 R9 -0.00037 -0.00726 -0.00008 0.05310 10 R10 -0.04246 -0.14396 0.00019 0.05911 11 R11 -0.00037 -0.00831 0.00009 0.06289 12 R12 -0.00134 -0.00513 0.00005 0.06515 13 R13 0.04800 0.10398 -0.00009 0.06580 14 R14 0.00212 -0.00672 0.00035 0.06791 15 R15 0.00562 0.00210 0.00007 0.07287 16 R16 0.00665 0.00152 -0.00010 0.07833 17 A1 0.07571 0.10963 0.00015 0.08244 18 A2 0.00822 -0.03517 0.00009 0.08305 19 A3 0.00097 -0.02538 -0.00021 0.08669 20 A4 0.01895 0.03144 0.00021 0.09204 21 A5 0.00269 0.01718 0.00005 0.09845 22 A6 -0.06264 -0.02175 -0.00008 0.10147 23 A7 0.01060 0.02179 0.00018 0.14944 24 A8 -0.00657 -0.01289 0.00002 0.14971 25 A9 0.00589 0.00156 -0.00032 0.15767 26 A10 -0.13553 -0.09000 -0.00126 0.17877 27 A11 -0.04807 0.04923 0.00007 0.19252 28 A12 -0.02844 0.04623 0.00034 0.30625 29 A13 -0.06652 0.00612 -0.00001 0.34425 30 A14 0.03283 -0.14124 0.00000 0.34457 31 A15 0.17286 0.01712 0.00009 0.34459 32 A16 -0.11878 -0.08941 0.00000 0.34463 33 A17 0.02545 -0.13555 -0.00011 0.34463 34 A18 -0.03629 0.00980 -0.00003 0.34466 35 A19 0.01115 0.03935 -0.00012 0.34490 36 A20 0.03843 0.03928 0.00002 0.34627 37 A21 0.01849 0.02934 -0.00007 0.34736 38 A22 0.00837 0.03752 -0.00044 0.37498 39 A23 0.00677 -0.00401 0.00004 0.38637 40 A24 -0.00615 -0.02521 0.00024 0.39259 41 A25 0.06450 0.09242 0.00049 0.41576 42 A26 0.02650 0.03864 -0.00183 0.50493 43 A27 0.04499 0.03501 0.000001000.00000 44 A28 -0.01375 -0.02488 0.000001000.00000 45 A29 -0.03720 -0.04939 0.000001000.00000 46 A30 -0.01830 -0.01003 0.000001000.00000 47 D1 0.10556 0.01519 0.000001000.00000 48 D2 0.07464 -0.01625 0.000001000.00000 49 D3 0.18660 0.11516 0.000001000.00000 50 D4 0.15568 0.08372 0.000001000.00000 51 D5 0.05719 -0.06191 0.000001000.00000 52 D6 0.02627 -0.09335 0.000001000.00000 53 D7 0.00147 0.00841 0.000001000.00000 54 D8 -0.00237 0.00809 0.000001000.00000 55 D9 0.00494 0.00536 0.000001000.00000 56 D10 -0.04579 -0.00984 0.000001000.00000 57 D11 -0.04964 -0.01016 0.000001000.00000 58 D12 -0.04233 -0.01289 0.000001000.00000 59 D13 0.01560 0.00479 0.000001000.00000 60 D14 0.01175 0.00447 0.000001000.00000 61 D15 0.01906 0.00174 0.000001000.00000 62 D16 0.00010 0.06791 0.000001000.00000 63 D17 0.19984 0.10017 0.000001000.00000 64 D18 -0.05121 -0.13843 0.000001000.00000 65 D19 0.02844 0.09637 0.000001000.00000 66 D20 0.22818 0.12862 0.000001000.00000 67 D21 -0.02287 -0.10997 0.000001000.00000 68 D22 -0.00157 0.02375 0.000001000.00000 69 D23 -0.00295 0.01040 0.000001000.00000 70 D24 0.01722 0.01127 0.000001000.00000 71 D25 -0.13466 0.04531 0.000001000.00000 72 D26 -0.13603 0.03196 0.000001000.00000 73 D27 -0.11586 0.03283 0.000001000.00000 74 D28 0.04174 0.03182 0.000001000.00000 75 D29 0.04036 0.01847 0.000001000.00000 76 D30 0.06053 0.01934 0.000001000.00000 77 D31 0.00829 -0.08451 0.000001000.00000 78 D32 -0.01716 -0.10343 0.000001000.00000 79 D33 0.04545 0.11715 0.000001000.00000 80 D34 0.02000 0.09823 0.000001000.00000 81 D35 -0.10177 -0.11647 0.000001000.00000 82 D36 -0.12721 -0.13539 0.000001000.00000 83 D37 -0.10286 -0.02597 0.000001000.00000 84 D38 -0.03762 0.06662 0.000001000.00000 85 D39 -0.18680 -0.11140 0.000001000.00000 86 D40 -0.07472 -0.00265 0.000001000.00000 87 D41 -0.00949 0.08994 0.000001000.00000 88 D42 -0.15867 -0.08808 0.000001000.00000 RFO step: Lambda0=1.530518944D-06 Lambda=-5.03092271D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01288619 RMS(Int)= 0.00006398 Iteration 2 RMS(Cart)= 0.00007983 RMS(Int)= 0.00001985 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001985 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61059 -0.00040 0.00000 -0.00128 -0.00127 2.60932 R2 4.03766 0.00099 0.00000 0.00958 0.00958 4.04724 R3 2.02944 -0.00006 0.00000 -0.00018 -0.00018 2.02925 R4 2.02998 0.00006 0.00000 0.00028 0.00028 2.03026 R5 2.61212 -0.00078 0.00000 -0.00090 -0.00091 2.61120 R6 2.03408 -0.00006 0.00000 0.00051 0.00051 2.03459 R7 4.03930 0.00069 0.00000 0.00265 0.00265 4.04195 R8 2.02960 -0.00011 0.00000 -0.00053 -0.00053 2.02907 R9 2.03006 0.00001 0.00000 -0.00015 -0.00015 2.02991 R10 2.61219 -0.00089 0.00000 -0.00239 -0.00238 2.60981 R11 2.03004 0.00001 0.00000 0.00019 0.00019 2.03023 R12 2.02962 -0.00012 0.00000 -0.00040 -0.00040 2.02921 R13 2.61091 -0.00058 0.00000 -0.00170 -0.00171 2.60920 R14 2.03410 -0.00007 0.00000 0.00049 0.00049 2.03459 R15 2.02998 0.00004 0.00000 0.00017 0.00017 2.03015 R16 2.02943 -0.00006 0.00000 -0.00017 -0.00017 2.02926 A1 1.80158 0.00019 0.00000 0.00192 0.00189 1.80347 A2 2.09154 -0.00022 0.00000 -0.00093 -0.00094 2.09060 A3 2.07246 0.00006 0.00000 -0.00119 -0.00119 2.07127 A4 1.76433 0.00013 0.00000 0.00246 0.00249 1.76682 A5 1.59464 -0.00011 0.00000 0.00149 0.00149 1.59613 A6 2.00157 0.00006 0.00000 -0.00089 -0.00090 2.00067 A7 2.12210 -0.00014 0.00000 -0.00361 -0.00364 2.11846 A8 2.05155 -0.00003 0.00000 0.00154 0.00156 2.05311 A9 2.04977 0.00008 0.00000 0.00222 0.00224 2.05200 A10 1.80141 0.00025 0.00000 0.00481 0.00474 1.80614 A11 2.08869 -0.00015 0.00000 -0.00452 -0.00452 2.08417 A12 2.07408 0.00005 0.00000 0.00368 0.00367 2.07775 A13 1.75866 0.00028 0.00000 0.00536 0.00539 1.76405 A14 1.60065 -0.00033 0.00000 -0.00289 -0.00286 1.59778 A15 2.00304 -0.00001 0.00000 -0.00288 -0.00289 2.00015 A16 1.80030 0.00034 0.00000 0.00261 0.00257 1.80288 A17 1.60092 -0.00030 0.00000 -0.00094 -0.00095 1.59997 A18 1.75802 0.00025 0.00000 0.00013 0.00016 1.75819 A19 2.07504 -0.00003 0.00000 -0.00021 -0.00020 2.07484 A20 2.08904 -0.00017 0.00000 -0.00145 -0.00145 2.08758 A21 2.00250 0.00005 0.00000 0.00074 0.00074 2.00324 A22 2.12198 -0.00010 0.00000 -0.00274 -0.00276 2.11922 A23 2.04922 0.00009 0.00000 0.00152 0.00154 2.05076 A24 2.05136 -0.00006 0.00000 0.00153 0.00153 2.05288 A25 1.80103 0.00021 0.00000 0.00276 0.00268 1.80371 A26 1.59575 -0.00015 0.00000 -0.00156 -0.00152 1.59423 A27 1.76318 0.00018 0.00000 0.00567 0.00571 1.76889 A28 2.07283 0.00005 0.00000 0.00146 0.00146 2.07429 A29 2.09122 -0.00022 0.00000 -0.00425 -0.00425 2.08698 A30 2.00188 0.00005 0.00000 -0.00063 -0.00064 2.00125 D1 1.13770 -0.00046 0.00000 0.00336 0.00332 1.14102 D2 -1.62999 -0.00022 0.00000 0.00237 0.00234 -1.62764 D3 3.07947 -0.00026 0.00000 0.00734 0.00732 3.08678 D4 0.31178 -0.00003 0.00000 0.00635 0.00634 0.31812 D5 -0.59056 -0.00046 0.00000 0.00083 0.00083 -0.58973 D6 2.92495 -0.00022 0.00000 -0.00016 -0.00015 2.92480 D7 -0.00039 -0.00001 0.00000 -0.01866 -0.01867 -0.01906 D8 -2.09508 -0.00006 0.00000 -0.02019 -0.02019 -2.11527 D9 2.17203 -0.00010 0.00000 -0.01987 -0.01987 2.15215 D10 -2.17387 0.00010 0.00000 -0.01943 -0.01944 -2.19331 D11 2.01463 0.00006 0.00000 -0.02096 -0.02096 1.99367 D12 -0.00144 0.00002 0.00000 -0.02065 -0.02065 -0.02209 D13 2.09368 0.00005 0.00000 -0.01916 -0.01917 2.07452 D14 -0.00101 0.00001 0.00000 -0.02069 -0.02069 -0.02169 D15 -2.01708 -0.00003 0.00000 -0.02037 -0.02037 -2.03745 D16 -1.13677 0.00042 0.00000 0.01379 0.01377 -1.12299 D17 -3.07001 -0.00002 0.00000 0.00588 0.00590 -3.06411 D18 0.59904 0.00020 0.00000 0.01444 0.01443 0.61347 D19 1.63128 0.00017 0.00000 0.01464 0.01461 1.64589 D20 -0.30197 -0.00028 0.00000 0.00673 0.00674 -0.29523 D21 -2.91610 -0.00006 0.00000 0.01529 0.01527 -2.90083 D22 -0.00127 0.00003 0.00000 -0.01847 -0.01850 -0.01976 D23 2.09708 -0.00004 0.00000 -0.01851 -0.01854 2.07854 D24 -2.16886 -0.00002 0.00000 -0.01795 -0.01797 -2.18683 D25 2.16664 0.00007 0.00000 -0.01935 -0.01935 2.14729 D26 -2.01820 0.00001 0.00000 -0.01940 -0.01939 -2.03759 D27 -0.00096 0.00002 0.00000 -0.01883 -0.01882 -0.01978 D28 -2.09873 0.00002 0.00000 -0.02229 -0.02230 -2.12103 D29 -0.00038 -0.00004 0.00000 -0.02234 -0.02234 -0.02272 D30 2.01686 -0.00003 0.00000 -0.02177 -0.02177 1.99509 D31 1.13915 -0.00043 0.00000 0.00531 0.00527 1.14442 D32 -1.62627 -0.00022 0.00000 0.00401 0.00399 -1.62229 D33 -0.59664 -0.00026 0.00000 0.00494 0.00492 -0.59172 D34 2.92112 -0.00005 0.00000 0.00363 0.00363 2.92476 D35 3.07099 0.00004 0.00000 0.00662 0.00660 3.07759 D36 0.30557 0.00026 0.00000 0.00532 0.00531 0.31088 D37 -1.13867 0.00049 0.00000 0.01322 0.01321 -1.12546 D38 0.59069 0.00046 0.00000 0.01348 0.01348 0.60416 D39 -3.07847 0.00022 0.00000 0.00622 0.00624 -3.07223 D40 1.62631 0.00031 0.00000 0.01452 0.01450 1.64081 D41 -2.92752 0.00027 0.00000 0.01479 0.01476 -2.91275 D42 -0.31349 0.00004 0.00000 0.00752 0.00753 -0.30596 Item Value Threshold Converged? Maximum Force 0.000987 0.000450 NO RMS Force 0.000267 0.000300 YES Maximum Displacement 0.037115 0.001800 NO RMS Displacement 0.012878 0.001200 NO Predicted change in Energy=-2.465424D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.951096 0.701005 -2.468436 2 6 0 0.052769 1.190174 -1.656308 3 6 0 0.665169 0.391892 -0.709179 4 6 0 -0.916731 -0.065362 0.655901 5 6 0 -1.996329 0.617742 0.131358 6 6 0 -2.537217 0.278210 -1.092804 7 1 0 -1.444177 1.357051 -3.160964 8 1 0 0.111417 2.256840 -1.522224 9 1 0 -2.183435 1.611326 0.501467 10 1 0 -2.549413 -0.755424 -1.385360 11 1 0 -3.334995 0.869164 -1.502007 12 1 0 -0.908846 -0.326925 -2.778015 13 1 0 1.391521 0.822920 -0.046197 14 1 0 0.818936 -0.649073 -0.925091 15 1 0 -0.823746 -1.117656 0.460282 16 1 0 -0.482014 0.260316 1.582200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380790 0.000000 3 C 2.408910 1.381790 0.000000 4 C 3.217139 2.804035 2.138909 0.000000 5 C 2.803280 2.778891 2.800194 1.381054 0.000000 6 C 2.141705 2.803077 3.227285 2.408731 1.380729 7 H 1.073835 2.129010 3.375222 4.107301 3.419187 8 H 2.108287 1.076659 2.108487 3.345735 3.140632 9 H 3.341806 3.135916 3.326745 2.107053 1.076661 10 H 2.418441 3.260386 3.479524 2.703439 2.119415 11 H 2.577836 3.406435 4.105810 3.373116 2.126763 12 H 1.074367 2.117668 2.697091 3.443873 3.246455 13 H 3.371937 2.125933 1.073740 2.570994 3.398698 14 H 2.708807 2.122386 1.074183 2.419254 3.262916 15 H 3.449802 3.251817 2.421413 1.074354 2.120082 16 H 4.101451 3.411534 2.565884 1.073813 2.127403 6 7 8 9 10 6 C 0.000000 7 H 2.576028 0.000000 8 H 3.333862 2.432069 0.000000 9 H 2.108094 3.744938 3.127037 0.000000 10 H 1.074308 2.972687 4.021502 3.048862 0.000000 11 H 1.073836 2.562296 3.715347 2.427098 1.808323 12 H 2.420272 1.808039 3.048571 4.017013 2.194210 13 H 4.102081 4.245969 2.423520 3.701598 4.451458 14 H 3.485935 3.761030 3.049833 4.019788 3.401313 15 H 2.701204 4.429733 4.023939 3.049228 2.552554 16 H 3.373399 4.962479 3.738411 2.426529 3.756631 11 12 13 14 15 11 H 0.000000 12 H 2.990823 0.000000 13 H 4.945854 3.751887 0.000000 14 H 4.460158 2.553887 1.807504 0.000000 15 H 3.755583 3.334526 2.988270 2.199370 0.000000 16 H 4.245295 4.420239 2.545257 2.967485 1.809500 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 -1.055803 -1.213924 -0.188119 2 6 0 -1.389980 -0.018095 0.415951 3 6 0 -1.083205 1.194767 -0.170733 4 6 0 1.055549 1.213456 -0.188438 5 6 0 1.388681 0.017672 0.416899 6 6 0 1.085739 -1.195013 -0.169646 7 1 0 -1.261120 -2.140747 0.313843 8 1 0 -1.566953 -0.027375 1.477924 9 1 0 1.559572 0.029203 1.479849 10 1 0 1.120863 -1.276097 -1.240314 11 1 0 1.300598 -2.106395 0.356036 12 1 0 -1.073248 -1.272223 -1.260761 13 1 0 -1.293004 2.104862 0.359011 14 1 0 -1.121803 1.281123 -1.240743 15 1 0 1.077470 1.276006 -1.260745 16 1 0 1.251738 2.138469 0.320419 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5432954 3.7563850 2.3836189 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.9002821875 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.51D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Chair+Boat Transition Structures\Exercise (e)\QST2_Trial2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 -0.000010 0.000082 -0.005870 Ang= -0.67 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724547. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602767688 A.U. after 11 cycles NFock= 11 Conv=0.89D-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 0.000252873 0.000301184 -0.000914249 2 6 -0.000261643 -0.000743256 -0.000120958 3 6 0.000418760 0.000594988 0.000927490 4 6 0.001024100 0.000605437 0.000497881 5 6 0.000132875 -0.000368229 -0.000179263 6 6 -0.000884869 0.000160197 -0.000256382 7 1 -0.000399415 0.000188100 0.000303641 8 1 -0.000065139 -0.000321766 -0.000091093 9 1 -0.000158746 -0.000348145 -0.000054716 10 1 0.000120027 0.000085213 -0.000061511 11 1 0.000064598 0.000107845 -0.000335015 12 1 -0.000115087 0.000021172 -0.000040347 13 1 0.000344051 -0.000111181 0.000158014 14 1 -0.000453677 -0.000039535 -0.000104838 15 1 -0.000088346 0.000073447 0.000107389 16 1 0.000069638 -0.000205471 0.000163957 ------------------------------------------------------------------- Cartesian Forces: Max 0.001024100 RMS 0.000380043 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001106740 RMS 0.000278466 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 10 11 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05300 0.00229 0.01458 0.01714 0.01946 Eigenvalues --- 0.02564 0.04075 0.04757 0.05301 0.05915 Eigenvalues --- 0.06295 0.06538 0.06595 0.06879 0.07284 Eigenvalues --- 0.07822 0.08230 0.08303 0.08686 0.09206 Eigenvalues --- 0.09871 0.10188 0.14943 0.14975 0.15824 Eigenvalues --- 0.18244 0.19246 0.30611 0.34425 0.34454 Eigenvalues --- 0.34457 0.34462 0.34463 0.34466 0.34501 Eigenvalues --- 0.34628 0.34736 0.37549 0.38589 0.39305 Eigenvalues --- 0.41486 0.505221000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 A14 D18 D36 1 0.66043 -0.42673 -0.14163 -0.13917 -0.13797 R10 A17 R5 D20 D35 1 -0.13599 -0.13549 -0.13255 0.13216 -0.12123 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05425 0.10191 -0.00011 -0.05300 2 R2 -0.47670 -0.42673 0.00007 0.00229 3 R3 0.00666 0.00180 0.00003 0.01458 4 R4 0.00560 0.00378 -0.00018 0.01714 5 R5 -0.03713 -0.13255 0.00001 0.01946 6 R6 0.00209 -0.00918 0.00009 0.02564 7 R7 0.56835 0.66043 -0.00014 0.04075 8 R8 -0.00130 -0.00096 0.00039 0.04757 9 R9 -0.00036 -0.00697 -0.00014 0.05301 10 R10 -0.04212 -0.13599 -0.00026 0.05915 11 R11 -0.00038 -0.00869 0.00003 0.06295 12 R12 -0.00131 -0.00362 -0.00022 0.06538 13 R13 0.04827 0.11057 0.00006 0.06595 14 R14 0.00209 -0.00893 -0.00064 0.06879 15 R15 0.00561 0.00144 0.00013 0.07284 16 R16 0.00666 0.00273 -0.00006 0.07822 17 A1 0.07557 0.10869 0.00035 0.08230 18 A2 0.00769 -0.03325 0.00001 0.08303 19 A3 0.00114 -0.02619 0.00017 0.08686 20 A4 0.01879 0.02933 -0.00007 0.09206 21 A5 0.00253 0.01862 -0.00002 0.09871 22 A6 -0.06269 -0.02312 0.00019 0.10188 23 A7 0.01187 0.03491 -0.00002 0.14943 24 A8 -0.00718 -0.01885 -0.00020 0.14975 25 A9 0.00522 -0.00524 0.00015 0.15824 26 A10 -0.13569 -0.09143 0.00097 0.18244 27 A11 -0.04700 0.05444 -0.00002 0.19246 28 A12 -0.02821 0.04313 0.00123 0.30611 29 A13 -0.06655 0.00338 0.00007 0.34425 30 A14 0.03320 -0.14163 -0.00007 0.34454 31 A15 0.17313 0.01898 -0.00003 0.34457 32 A16 -0.11929 -0.09039 0.00002 0.34462 33 A17 0.02568 -0.13549 -0.00001 0.34463 34 A18 -0.03636 0.01082 0.00004 0.34466 35 A19 0.01096 0.03601 0.00028 0.34501 36 A20 0.03903 0.04488 -0.00005 0.34628 37 A21 0.01847 0.02713 0.00016 0.34736 38 A22 0.00760 0.04647 0.00110 0.37549 39 A23 0.00711 -0.00834 -0.00064 0.38589 40 A24 -0.00577 -0.03020 0.00124 0.39305 41 A25 0.06448 0.09367 -0.00004 0.41486 42 A26 0.02661 0.03824 0.00018 0.50522 43 A27 0.04461 0.03358 0.000001000.00000 44 A28 -0.01440 -0.02644 0.000001000.00000 45 A29 -0.03712 -0.04667 0.000001000.00000 46 A30 -0.01853 -0.01229 0.000001000.00000 47 D1 0.10517 0.01067 0.000001000.00000 48 D2 0.07444 -0.02027 0.000001000.00000 49 D3 0.18585 0.10831 0.000001000.00000 50 D4 0.15512 0.07737 0.000001000.00000 51 D5 0.05705 -0.06720 0.000001000.00000 52 D6 0.02632 -0.09813 0.000001000.00000 53 D7 0.00217 0.01012 0.000001000.00000 54 D8 -0.00112 0.01121 0.000001000.00000 55 D9 0.00627 0.01082 0.000001000.00000 56 D10 -0.04488 -0.00958 0.000001000.00000 57 D11 -0.04817 -0.00849 0.000001000.00000 58 D12 -0.04078 -0.00888 0.000001000.00000 59 D13 0.01661 0.00624 0.000001000.00000 60 D14 0.01332 0.00733 0.000001000.00000 61 D15 0.02071 0.00694 0.000001000.00000 62 D16 -0.00047 0.07034 0.000001000.00000 63 D17 0.19931 0.10403 0.000001000.00000 64 D18 -0.05221 -0.13917 0.000001000.00000 65 D19 0.02770 0.09847 0.000001000.00000 66 D20 0.22749 0.13216 0.000001000.00000 67 D21 -0.02404 -0.11104 0.000001000.00000 68 D22 0.00066 0.02630 0.000001000.00000 69 D23 -0.00091 0.00895 0.000001000.00000 70 D24 0.01931 0.00772 0.000001000.00000 71 D25 -0.13348 0.05128 0.000001000.00000 72 D26 -0.13505 0.03393 0.000001000.00000 73 D27 -0.11484 0.03269 0.000001000.00000 74 D28 0.04365 0.03867 0.000001000.00000 75 D29 0.04208 0.02132 0.000001000.00000 76 D30 0.06230 0.02008 0.000001000.00000 77 D31 0.00800 -0.09264 0.000001000.00000 78 D32 -0.01744 -0.10937 0.000001000.00000 79 D33 0.04524 0.11066 0.000001000.00000 80 D34 0.01980 0.09392 0.000001000.00000 81 D35 -0.10206 -0.12123 0.000001000.00000 82 D36 -0.12750 -0.13797 0.000001000.00000 83 D37 -0.10402 -0.02190 0.000001000.00000 84 D38 -0.03872 0.07066 0.000001000.00000 85 D39 -0.18719 -0.10728 0.000001000.00000 86 D40 -0.07591 -0.00062 0.000001000.00000 87 D41 -0.01060 0.09193 0.000001000.00000 88 D42 -0.15907 -0.08601 0.000001000.00000 RFO step: Lambda0=2.363560275D-07 Lambda=-3.77782295D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00485916 RMS(Int)= 0.00000971 Iteration 2 RMS(Cart)= 0.00001222 RMS(Int)= 0.00000294 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000294 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60932 0.00036 0.00000 0.00087 0.00087 2.61019 R2 4.04724 -0.00006 0.00000 -0.01003 -0.01003 4.03720 R3 2.02925 0.00010 0.00000 0.00026 0.00026 2.02952 R4 2.03026 -0.00001 0.00000 -0.00001 -0.00001 2.03025 R5 2.61120 0.00056 0.00000 0.00118 0.00117 2.61238 R6 2.03459 -0.00033 0.00000 -0.00054 -0.00054 2.03405 R7 4.04195 -0.00024 0.00000 -0.00566 -0.00566 4.03629 R8 2.02907 0.00029 0.00000 0.00059 0.00059 2.02966 R9 2.02991 -0.00001 0.00000 0.00004 0.00004 2.02995 R10 2.60981 0.00072 0.00000 0.00183 0.00183 2.61164 R11 2.03023 -0.00010 0.00000 -0.00011 -0.00011 2.03012 R12 2.02921 0.00011 0.00000 0.00030 0.00030 2.02952 R13 2.60920 0.00077 0.00000 0.00168 0.00167 2.61087 R14 2.03459 -0.00031 0.00000 -0.00054 -0.00054 2.03406 R15 2.03015 -0.00007 0.00000 -0.00009 -0.00009 2.03006 R16 2.02926 0.00014 0.00000 0.00033 0.00033 2.02958 A1 1.80347 -0.00022 0.00000 0.00011 0.00011 1.80357 A2 2.09060 0.00012 0.00000 -0.00001 -0.00001 2.09058 A3 2.07127 0.00005 0.00000 0.00093 0.00093 2.07221 A4 1.76682 -0.00011 0.00000 -0.00233 -0.00233 1.76450 A5 1.59613 -0.00005 0.00000 -0.00002 -0.00003 1.59610 A6 2.00067 0.00002 0.00000 0.00026 0.00026 2.00093 A7 2.11846 0.00111 0.00000 0.00360 0.00360 2.12205 A8 2.05311 -0.00054 0.00000 -0.00214 -0.00213 2.05098 A9 2.05200 -0.00054 0.00000 -0.00197 -0.00197 2.05003 A10 1.80614 -0.00013 0.00000 -0.00104 -0.00105 1.80509 A11 2.08417 0.00021 0.00000 0.00204 0.00205 2.08622 A12 2.07775 -0.00019 0.00000 -0.00238 -0.00239 2.07537 A13 1.76405 0.00010 0.00000 -0.00056 -0.00056 1.76349 A14 1.59778 -0.00012 0.00000 -0.00028 -0.00028 1.59750 A15 2.00015 0.00004 0.00000 0.00125 0.00125 2.00140 A16 1.80288 -0.00024 0.00000 0.00023 0.00022 1.80310 A17 1.59997 0.00004 0.00000 0.00019 0.00019 1.60017 A18 1.75819 0.00022 0.00000 0.00189 0.00189 1.76007 A19 2.07484 -0.00013 0.00000 -0.00204 -0.00204 2.07280 A20 2.08758 0.00021 0.00000 0.00197 0.00197 2.08955 A21 2.00324 -0.00010 0.00000 -0.00125 -0.00125 2.00199 A22 2.11922 0.00102 0.00000 0.00270 0.00270 2.12192 A23 2.05076 -0.00041 0.00000 -0.00093 -0.00093 2.04983 A24 2.05288 -0.00058 0.00000 -0.00205 -0.00205 2.05084 A25 1.80371 -0.00021 0.00000 0.00084 0.00083 1.80453 A26 1.59423 -0.00012 0.00000 -0.00020 -0.00020 1.59403 A27 1.76889 -0.00002 0.00000 -0.00227 -0.00226 1.76663 A28 2.07429 0.00009 0.00000 0.00002 0.00002 2.07431 A29 2.08698 0.00012 0.00000 0.00093 0.00093 2.08791 A30 2.00125 -0.00003 0.00000 -0.00018 -0.00018 2.00106 D1 1.14102 -0.00017 0.00000 -0.00363 -0.00364 1.13738 D2 -1.62764 -0.00013 0.00000 -0.00164 -0.00164 -1.62928 D3 3.08678 -0.00041 0.00000 -0.00647 -0.00648 3.08031 D4 0.31812 -0.00036 0.00000 -0.00448 -0.00448 0.31365 D5 -0.58973 0.00000 0.00000 -0.00398 -0.00398 -0.59371 D6 2.92480 0.00004 0.00000 -0.00198 -0.00198 2.92282 D7 -0.01906 0.00006 0.00000 0.00617 0.00617 -0.01290 D8 -2.11527 0.00003 0.00000 0.00606 0.00606 -2.10921 D9 2.15215 0.00009 0.00000 0.00657 0.00657 2.15872 D10 -2.19331 0.00005 0.00000 0.00713 0.00713 -2.18618 D11 1.99367 0.00003 0.00000 0.00702 0.00702 2.00069 D12 -0.02209 0.00009 0.00000 0.00753 0.00753 -0.01456 D13 2.07452 0.00006 0.00000 0.00715 0.00715 2.08166 D14 -0.02169 0.00004 0.00000 0.00704 0.00704 -0.01465 D15 -2.03745 0.00010 0.00000 0.00755 0.00755 -2.02990 D16 -1.12299 0.00009 0.00000 -0.00192 -0.00192 -1.12491 D17 -3.06411 -0.00004 0.00000 -0.00146 -0.00146 -3.06558 D18 0.61347 -0.00020 0.00000 -0.00368 -0.00369 0.60979 D19 1.64589 0.00005 0.00000 -0.00395 -0.00395 1.64194 D20 -0.29523 -0.00009 0.00000 -0.00349 -0.00349 -0.29872 D21 -2.90083 -0.00024 0.00000 -0.00572 -0.00572 -2.90654 D22 -0.01976 0.00001 0.00000 0.00617 0.00616 -0.01360 D23 2.07854 -0.00015 0.00000 0.00413 0.00413 2.08268 D24 -2.18683 -0.00022 0.00000 0.00313 0.00313 -2.18370 D25 2.14729 0.00024 0.00000 0.00777 0.00777 2.15505 D26 -2.03759 0.00007 0.00000 0.00574 0.00574 -2.03186 D27 -0.01978 0.00001 0.00000 0.00473 0.00473 -0.01505 D28 -2.12103 0.00027 0.00000 0.00891 0.00891 -2.11212 D29 -0.02272 0.00010 0.00000 0.00688 0.00688 -0.01584 D30 1.99509 0.00003 0.00000 0.00588 0.00588 2.00097 D31 1.14442 -0.00023 0.00000 -0.00574 -0.00575 1.13867 D32 -1.62229 -0.00018 0.00000 -0.00445 -0.00445 -1.62674 D33 -0.59172 -0.00009 0.00000 -0.00543 -0.00543 -0.59715 D34 2.92476 -0.00004 0.00000 -0.00414 -0.00414 2.92062 D35 3.07759 -0.00002 0.00000 -0.00231 -0.00232 3.07527 D36 0.31088 0.00003 0.00000 -0.00102 -0.00102 0.30986 D37 -1.12546 0.00017 0.00000 -0.00070 -0.00070 -1.12616 D38 0.60416 -0.00006 0.00000 -0.00044 -0.00044 0.60373 D39 -3.07223 0.00028 0.00000 0.00108 0.00109 -3.07114 D40 1.64081 0.00016 0.00000 -0.00177 -0.00177 1.63904 D41 -2.91275 -0.00008 0.00000 -0.00150 -0.00151 -2.91426 D42 -0.30596 0.00027 0.00000 0.00002 0.00002 -0.30594 Item Value Threshold Converged? Maximum Force 0.001107 0.000450 NO RMS Force 0.000278 0.000300 YES Maximum Displacement 0.013313 0.001800 NO RMS Displacement 0.004859 0.001200 NO Predicted change in Energy=-1.880224D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.954010 0.703157 -2.468352 2 6 0 0.051836 1.187718 -1.655129 3 6 0 0.665137 0.389036 -0.708012 4 6 0 -0.913713 -0.061619 0.658101 5 6 0 -1.995290 0.617149 0.129470 6 6 0 -2.534697 0.276302 -1.095979 7 1 0 -1.449345 1.363620 -3.155267 8 1 0 0.110782 2.253787 -1.518731 9 1 0 -2.185468 1.610698 0.497270 10 1 0 -2.543699 -0.757199 -1.388949 11 1 0 -3.333113 0.865429 -1.507023 12 1 0 -0.913851 -0.323118 -2.783622 13 1 0 1.394028 0.817716 -0.045792 14 1 0 0.813801 -0.652542 -0.924640 15 1 0 -0.820860 -1.114752 0.467327 16 1 0 -0.479724 0.266821 1.583953 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381252 0.000000 3 C 2.412283 1.382411 0.000000 4 C 3.218885 2.800743 2.135913 0.000000 5 C 2.800060 2.775079 2.798442 1.382022 0.000000 6 C 2.136395 2.798835 3.225238 2.412172 1.381616 7 H 1.073973 2.129530 3.377855 4.106091 3.412443 8 H 2.107135 1.076375 2.107575 3.339057 3.135393 9 H 3.336920 3.133251 3.327328 2.107100 1.076376 10 H 2.413475 3.254282 3.474789 2.707600 2.120184 11 H 2.571112 3.403481 4.105042 3.376489 2.128267 12 H 1.074360 2.118649 2.703429 3.451644 3.246493 13 H 3.375678 2.127991 1.074050 2.567950 3.399767 14 H 2.710373 2.121499 1.074204 2.416312 3.257952 15 H 3.455537 3.250813 2.418881 1.074293 2.119649 16 H 4.103232 3.409143 2.564906 1.073974 2.129599 6 7 8 9 10 6 C 0.000000 7 H 2.569224 0.000000 8 H 3.329824 2.429947 0.000000 9 H 2.107372 3.734160 3.122594 0.000000 10 H 1.074261 2.969067 4.016112 3.048457 0.000000 11 H 1.074009 2.552153 3.713232 2.426872 1.808324 12 H 2.415488 1.808302 3.047993 4.015085 2.188594 13 H 4.102548 4.248719 2.424576 3.706282 4.448609 14 H 3.479159 3.763301 3.048595 4.017424 3.391068 15 H 2.704846 4.434016 4.019881 3.048135 2.557690 16 H 3.377135 4.960175 3.731405 2.428260 3.761217 11 12 13 14 15 11 H 0.000000 12 H 2.982478 0.000000 13 H 4.948063 3.758127 0.000000 14 H 4.454245 2.559124 1.808506 0.000000 15 H 3.759067 3.347238 2.983865 2.196208 0.000000 16 H 4.249034 4.428567 2.543718 2.968413 1.808859 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 -1.059809 -1.211178 -0.184805 2 6 0 -1.387714 -0.010821 0.414760 3 6 0 -1.075886 1.201022 -0.172830 4 6 0 1.059968 1.211170 -0.185037 5 6 0 1.387285 0.010213 0.415422 6 6 0 1.076525 -1.200912 -0.172339 7 1 0 -1.265070 -2.134846 0.323253 8 1 0 -1.562883 -0.016981 1.476768 9 1 0 1.559520 0.017459 1.477904 10 1 0 1.108116 -1.280643 -1.243171 11 1 0 1.286849 -2.114716 0.351323 12 1 0 -1.080428 -1.275466 -1.257041 13 1 0 -1.282903 2.113723 0.354146 14 1 0 -1.111079 1.283438 -1.243289 15 1 0 1.085076 1.276905 -1.257023 16 1 0 1.260578 2.134162 0.326101 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5348892 3.7689674 2.3852580 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.9415890771 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.49D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Chair+Boat Transition Structures\Exercise (e)\QST2_Trial2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000041 -0.000147 0.002427 Ang= 0.28 deg. Keep R1 ints in memory in canonical form, NReq=4724547. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602787409 A.U. after 10 cycles NFock= 10 Conv=0.89D-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 0.000492602 0.000034877 -0.000356574 2 6 0.000433784 -0.000484510 -0.000054178 3 6 -0.000214457 0.000564036 -0.000057940 4 6 -0.000151534 0.000437465 -0.000186921 5 6 0.000018289 -0.000535951 0.000151393 6 6 -0.000319552 0.000001279 0.000450751 7 1 -0.000043201 0.000142827 0.000231996 8 1 -0.000013002 -0.000027509 -0.000072085 9 1 -0.000133791 -0.000077553 0.000039054 10 1 -0.000048253 -0.000006595 0.000089850 11 1 0.000088904 0.000044233 -0.000023056 12 1 0.000032234 0.000067370 -0.000135284 13 1 0.000125102 -0.000098160 -0.000147567 14 1 -0.000144416 -0.000040454 -0.000019468 15 1 0.000053229 -0.000027035 0.000073141 16 1 -0.000175937 0.000005680 0.000016887 ------------------------------------------------------------------- Cartesian Forces: Max 0.000564036 RMS 0.000218513 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000622453 RMS 0.000127489 Search for a saddle point. Step number 16 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05378 -0.00292 0.01458 0.01644 0.01947 Eigenvalues --- 0.02575 0.04021 0.04449 0.05265 0.05965 Eigenvalues --- 0.06295 0.06531 0.06606 0.07027 0.07267 Eigenvalues --- 0.07835 0.08266 0.08317 0.08720 0.09242 Eigenvalues --- 0.09875 0.10181 0.14939 0.14981 0.15838 Eigenvalues --- 0.18772 0.19274 0.30284 0.34426 0.34454 Eigenvalues --- 0.34457 0.34462 0.34463 0.34466 0.34512 Eigenvalues --- 0.34628 0.34735 0.37645 0.38611 0.39122 Eigenvalues --- 0.41508 0.504811000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 A14 R10 D18 1 0.65933 -0.41799 -0.14229 -0.14082 -0.13936 R5 A17 D36 D20 D35 1 -0.13806 -0.13796 -0.13704 0.12839 -0.12194 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05418 0.10152 0.00004 -0.05378 2 R2 -0.47613 -0.41799 0.00020 -0.00292 3 R3 0.00663 0.00112 0.00001 0.01458 4 R4 0.00559 0.00351 -0.00003 0.01644 5 R5 -0.03716 -0.13806 0.00003 0.01947 6 R6 0.00212 -0.00784 -0.00002 0.02575 7 R7 0.56854 0.65933 -0.00009 0.04021 8 R8 -0.00135 -0.00259 0.00016 0.04449 9 R9 -0.00037 -0.00727 -0.00007 0.05265 10 R10 -0.04230 -0.14082 0.00004 0.05965 11 R11 -0.00038 -0.00853 0.00000 0.06295 12 R12 -0.00134 -0.00471 -0.00002 0.06531 13 R13 0.04803 0.10873 -0.00007 0.06606 14 R14 0.00212 -0.00738 0.00007 0.07027 15 R15 0.00561 0.00150 0.00005 0.07267 16 R16 0.00662 0.00211 0.00003 0.07835 17 A1 0.07573 0.10972 0.00002 0.08266 18 A2 0.00792 -0.03663 0.00005 0.08317 19 A3 0.00097 -0.02570 -0.00005 0.08720 20 A4 0.01904 0.02925 0.00009 0.09242 21 A5 0.00229 0.02477 -0.00008 0.09875 22 A6 -0.06261 -0.02320 0.00005 0.10181 23 A7 0.01122 0.03097 0.00006 0.14939 24 A8 -0.00678 -0.01700 0.00002 0.14981 25 A9 0.00550 -0.00415 -0.00005 0.15838 26 A10 -0.13545 -0.08916 -0.00041 0.18772 27 A11 -0.04727 0.05168 0.00004 0.19274 28 A12 -0.02832 0.04246 0.00035 0.30284 29 A13 -0.06661 0.00333 -0.00003 0.34426 30 A14 0.03304 -0.14229 0.00000 0.34454 31 A15 0.17317 0.02120 0.00000 0.34457 32 A16 -0.11898 -0.08558 -0.00002 0.34462 33 A17 0.02543 -0.13796 0.00000 0.34463 34 A18 -0.03644 0.01318 0.00000 0.34466 35 A19 0.01126 0.03726 -0.00006 0.34512 36 A20 0.03902 0.04151 0.00000 0.34628 37 A21 0.01863 0.02730 0.00000 0.34735 38 A22 0.00778 0.04230 -0.00010 0.37645 39 A23 0.00694 -0.00664 0.00000 0.38611 40 A24 -0.00577 -0.02839 0.00027 0.39122 41 A25 0.06451 0.09498 0.00031 0.41508 42 A26 0.02638 0.04415 -0.00091 0.50481 43 A27 0.04483 0.03378 0.000001000.00000 44 A28 -0.01425 -0.02755 0.000001000.00000 45 A29 -0.03721 -0.04847 0.000001000.00000 46 A30 -0.01840 -0.01280 0.000001000.00000 47 D1 0.10509 0.00514 0.000001000.00000 48 D2 0.07429 -0.02294 0.000001000.00000 49 D3 0.18616 0.10167 0.000001000.00000 50 D4 0.15536 0.07358 0.000001000.00000 51 D5 0.05710 -0.08093 0.000001000.00000 52 D6 0.02630 -0.10902 0.000001000.00000 53 D7 0.00193 0.01619 0.000001000.00000 54 D8 -0.00149 0.01646 0.000001000.00000 55 D9 0.00592 0.01535 0.000001000.00000 56 D10 -0.04523 0.00023 0.000001000.00000 57 D11 -0.04865 0.00050 0.000001000.00000 58 D12 -0.04125 -0.00061 0.000001000.00000 59 D13 0.01618 0.01480 0.000001000.00000 60 D14 0.01276 0.01508 0.000001000.00000 61 D15 0.02017 0.01396 0.000001000.00000 62 D16 -0.00050 0.06924 0.000001000.00000 63 D17 0.19967 0.10295 0.000001000.00000 64 D18 -0.05179 -0.13936 0.000001000.00000 65 D19 0.02776 0.09468 0.000001000.00000 66 D20 0.22793 0.12839 0.000001000.00000 67 D21 -0.02352 -0.11392 0.000001000.00000 68 D22 -0.00009 0.03166 0.000001000.00000 69 D23 -0.00133 0.01575 0.000001000.00000 70 D24 0.01900 0.01416 0.000001000.00000 71 D25 -0.13429 0.05450 0.000001000.00000 72 D26 -0.13553 0.03859 0.000001000.00000 73 D27 -0.11520 0.03700 0.000001000.00000 74 D28 0.04280 0.04409 0.000001000.00000 75 D29 0.04157 0.02819 0.000001000.00000 76 D30 0.06190 0.02659 0.000001000.00000 77 D31 0.00842 -0.09786 0.000001000.00000 78 D32 -0.01699 -0.11297 0.000001000.00000 79 D33 0.04538 0.10466 0.000001000.00000 80 D34 0.01996 0.08956 0.000001000.00000 81 D35 -0.10202 -0.12194 0.000001000.00000 82 D36 -0.12743 -0.13704 0.000001000.00000 83 D37 -0.10350 -0.01989 0.000001000.00000 84 D38 -0.03840 0.08012 0.000001000.00000 85 D39 -0.18699 -0.10569 0.000001000.00000 86 D40 -0.07546 -0.00030 0.000001000.00000 87 D41 -0.01036 0.09971 0.000001000.00000 88 D42 -0.15895 -0.08609 0.000001000.00000 RFO step: Lambda0=2.486041855D-08 Lambda=-2.93459438D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09528022 RMS(Int)= 0.00384551 Iteration 2 RMS(Cart)= 0.00482237 RMS(Int)= 0.00102762 Iteration 3 RMS(Cart)= 0.00000677 RMS(Int)= 0.00102761 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00102761 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61019 -0.00015 0.00000 -0.00635 -0.00655 2.60364 R2 4.03720 0.00062 0.00000 0.00051 0.00048 4.03768 R3 2.02952 -0.00004 0.00000 -0.00255 -0.00255 2.02696 R4 2.03025 -0.00002 0.00000 -0.00115 -0.00115 2.02909 R5 2.61238 -0.00043 0.00000 -0.00640 -0.00624 2.60614 R6 2.03405 -0.00004 0.00000 0.00801 0.00801 2.04207 R7 4.03629 0.00030 0.00000 -0.05489 -0.05490 3.98139 R8 2.02966 -0.00005 0.00000 -0.00712 -0.00712 2.02254 R9 2.02995 0.00002 0.00000 0.00033 0.00033 2.03028 R10 2.61164 -0.00040 0.00000 -0.00044 -0.00056 2.61108 R11 2.03012 0.00002 0.00000 0.00287 0.00287 2.03299 R12 2.02952 -0.00005 0.00000 -0.00268 -0.00268 2.02684 R13 2.61087 -0.00020 0.00000 -0.01745 -0.01722 2.59365 R14 2.03406 -0.00003 0.00000 0.00789 0.00789 2.04194 R15 2.03006 -0.00002 0.00000 0.00096 0.00096 2.03101 R16 2.02958 -0.00003 0.00000 -0.00283 -0.00283 2.02676 A1 1.80357 0.00001 0.00000 0.00886 0.00475 1.80833 A2 2.09058 -0.00006 0.00000 -0.02542 -0.02481 2.06577 A3 2.07221 0.00003 0.00000 0.01642 0.01657 2.08878 A4 1.76450 0.00001 0.00000 -0.00228 -0.00064 1.76386 A5 1.59610 -0.00002 0.00000 0.01885 0.01985 1.61595 A6 2.00093 0.00004 0.00000 -0.00254 -0.00289 1.99805 A7 2.12205 0.00010 0.00000 -0.02397 -0.02550 2.09655 A8 2.05098 -0.00007 0.00000 0.00881 0.00886 2.05983 A9 2.05003 -0.00005 0.00000 0.00351 0.00396 2.05399 A10 1.80509 0.00009 0.00000 0.00223 -0.00079 1.80430 A11 2.08622 -0.00004 0.00000 -0.01581 -0.01583 2.07038 A12 2.07537 -0.00002 0.00000 -0.01267 -0.01254 2.06283 A13 1.76349 0.00012 0.00000 -0.02323 -0.02147 1.74202 A14 1.59750 -0.00014 0.00000 0.04617 0.04648 1.64398 A15 2.00140 0.00001 0.00000 0.01751 0.01748 2.01888 A16 1.80310 0.00011 0.00000 0.03015 0.02662 1.82973 A17 1.60017 -0.00011 0.00000 0.01543 0.01624 1.61640 A18 1.76007 0.00012 0.00000 0.01390 0.01579 1.77586 A19 2.07280 0.00001 0.00000 0.00219 0.00146 2.07426 A20 2.08955 -0.00008 0.00000 -0.02340 -0.02312 2.06643 A21 2.00199 0.00000 0.00000 -0.00884 -0.00965 1.99234 A22 2.12192 0.00008 0.00000 -0.03687 -0.03927 2.08265 A23 2.04983 -0.00003 0.00000 0.01655 0.01744 2.06726 A24 2.05084 -0.00007 0.00000 0.01488 0.01591 2.06674 A25 1.80453 0.00002 0.00000 0.00327 0.00016 1.80469 A26 1.59403 -0.00005 0.00000 0.03675 0.03743 1.63146 A27 1.76663 0.00005 0.00000 -0.02054 -0.01876 1.74787 A28 2.07431 0.00002 0.00000 -0.01533 -0.01538 2.05892 A29 2.08791 -0.00005 0.00000 0.00832 0.00882 2.09673 A30 2.00106 0.00003 0.00000 -0.00291 -0.00300 1.99806 D1 1.13738 -0.00019 0.00000 -0.07449 -0.07516 1.06222 D2 -1.62928 -0.00010 0.00000 -0.04064 -0.04040 -1.66969 D3 3.08031 -0.00020 0.00000 -0.08321 -0.08435 2.99595 D4 0.31365 -0.00011 0.00000 -0.04936 -0.04960 0.26405 D5 -0.59371 -0.00018 0.00000 -0.10751 -0.10749 -0.70120 D6 2.92282 -0.00009 0.00000 -0.07366 -0.07273 2.85008 D7 -0.01290 0.00003 0.00000 0.15199 0.15176 0.13887 D8 -2.10921 0.00002 0.00000 0.15680 0.15661 -1.95260 D9 2.15872 0.00000 0.00000 0.15378 0.15368 2.31240 D10 -2.18618 0.00009 0.00000 0.17744 0.17749 -2.00870 D11 2.00069 0.00008 0.00000 0.18225 0.18233 2.18302 D12 -0.01456 0.00006 0.00000 0.17923 0.17940 0.16484 D13 2.08166 0.00005 0.00000 0.17600 0.17589 2.25756 D14 -0.01465 0.00004 0.00000 0.18081 0.18074 0.16609 D15 -2.02990 0.00002 0.00000 0.17779 0.17781 -1.85209 D16 -1.12491 0.00013 0.00000 -0.06926 -0.06740 -1.19231 D17 -3.06558 -0.00006 0.00000 -0.03440 -0.03313 -3.09871 D18 0.60979 0.00002 0.00000 -0.01721 -0.01690 0.59288 D19 1.64194 0.00004 0.00000 -0.10200 -0.10101 1.54093 D20 -0.29872 -0.00016 0.00000 -0.06714 -0.06674 -0.36547 D21 -2.90654 -0.00008 0.00000 -0.04995 -0.05051 -2.95706 D22 -0.01360 0.00002 0.00000 0.14240 0.14285 0.12925 D23 2.08268 0.00002 0.00000 0.15433 0.15454 2.23722 D24 -2.18370 0.00001 0.00000 0.15048 0.15065 -2.03305 D25 2.15505 0.00006 0.00000 0.11606 0.11646 2.27151 D26 -2.03186 0.00006 0.00000 0.12799 0.12815 -1.90371 D27 -0.01505 0.00006 0.00000 0.12414 0.12426 0.10921 D28 -2.11212 0.00006 0.00000 0.14176 0.14195 -1.97016 D29 -0.01584 0.00006 0.00000 0.15368 0.15364 0.13780 D30 2.00097 0.00005 0.00000 0.14984 0.14975 2.15072 D31 1.13867 -0.00016 0.00000 -0.07345 -0.07423 1.06444 D32 -1.62674 -0.00009 0.00000 -0.06094 -0.06092 -1.68766 D33 -0.59715 -0.00010 0.00000 -0.11047 -0.11030 -0.70745 D34 2.92062 -0.00003 0.00000 -0.09796 -0.09699 2.82364 D35 3.07527 0.00003 0.00000 -0.04603 -0.04735 3.02792 D36 0.30986 0.00011 0.00000 -0.03352 -0.03403 0.27583 D37 -1.12616 0.00019 0.00000 -0.05994 -0.05858 -1.18475 D38 0.60373 0.00015 0.00000 -0.01938 -0.01930 0.58442 D39 -3.07114 0.00014 0.00000 -0.04064 -0.03948 -3.11063 D40 1.63904 0.00012 0.00000 -0.07212 -0.07157 1.56747 D41 -2.91426 0.00008 0.00000 -0.03156 -0.03229 -2.94655 D42 -0.30594 0.00008 0.00000 -0.05282 -0.05247 -0.35841 Item Value Threshold Converged? Maximum Force 0.000622 0.000450 NO RMS Force 0.000127 0.000300 YES Maximum Displacement 0.302017 0.001800 NO RMS Displacement 0.094909 0.001200 NO Predicted change in Energy=-9.403583D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.953414 0.762596 -2.462811 2 6 0 0.071042 1.185272 -1.644196 3 6 0 0.634555 0.314746 -0.735031 4 6 0 -0.908954 0.005787 0.665321 5 6 0 -2.012376 0.633577 0.119881 6 6 0 -2.496394 0.209229 -1.092313 7 1 0 -1.461956 1.493245 -3.061190 8 1 0 0.159040 2.244011 -1.446574 9 1 0 -2.245642 1.637726 0.443699 10 1 0 -2.420183 -0.836769 -1.327269 11 1 0 -3.334576 0.705608 -1.541027 12 1 0 -0.917825 -0.219714 -2.894942 13 1 0 1.401525 0.679288 -0.083599 14 1 0 0.706166 -0.723137 -1.003276 15 1 0 -0.830456 -1.064477 0.589508 16 1 0 -0.478740 0.415213 1.558443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377786 0.000000 3 C 2.389025 1.379110 0.000000 4 C 3.218687 2.772263 2.106860 0.000000 5 C 2.794342 2.785133 2.799781 1.381725 0.000000 6 C 2.136648 2.801599 3.153034 2.377105 1.372501 7 H 1.072623 2.110166 3.345928 4.050337 3.340840 8 H 2.113026 1.080614 2.110562 3.257355 3.124473 9 H 3.299016 3.151356 3.381599 2.121101 1.080549 10 H 2.449252 3.224173 3.317854 2.638963 2.102966 11 H 2.553990 3.440778 4.068956 3.352814 2.124151 12 H 1.073749 2.125136 2.713069 3.567408 3.318931 13 H 3.348631 2.112266 1.070279 2.520476 3.420265 14 H 2.663053 2.110968 1.074376 2.433960 3.239232 15 H 3.559489 3.295982 2.408924 1.075814 2.121525 16 H 4.064046 3.339483 2.551380 1.072557 2.114043 6 7 8 9 10 6 C 0.000000 7 H 2.568119 0.000000 8 H 3.364100 2.407958 0.000000 9 H 2.112537 3.594341 3.118207 0.000000 10 H 1.074767 3.058373 4.019680 3.047936 0.000000 11 H 1.072514 2.537316 3.818503 2.448216 1.805750 12 H 2.434202 1.804978 3.054070 4.044713 2.257307 13 H 4.053669 4.210475 2.418642 3.807686 4.295415 14 H 3.336708 3.721305 3.049562 4.047293 3.145145 15 H 2.688159 4.502036 4.008843 3.053835 2.500623 16 H 3.337643 4.844572 3.575108 2.420564 3.696483 11 12 13 14 15 11 H 0.000000 12 H 2.920615 0.000000 13 H 4.955345 3.753830 0.000000 14 H 4.319500 2.543458 1.815524 0.000000 15 H 3.734032 3.586453 2.911276 2.239348 0.000000 16 H 4.224552 4.519796 2.510266 3.043394 1.803336 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 -1.141576 -1.146033 -0.120174 2 6 0 -1.387169 0.096855 0.421310 3 6 0 -0.979309 1.234287 -0.243404 4 6 0 1.122096 1.142138 -0.123132 5 6 0 1.391134 -0.098058 0.423400 6 6 0 0.989893 -1.228205 -0.244082 7 1 0 -1.346465 -2.012143 0.478487 8 1 0 -1.533930 0.165126 1.489734 9 1 0 1.566811 -0.164442 1.487504 10 1 0 0.993563 -1.206986 -1.318633 11 1 0 1.166710 -2.196472 0.181924 12 1 0 -1.257447 -1.297941 -1.176788 13 1 0 -1.146828 2.185503 0.217706 14 1 0 -0.996855 1.228210 -1.317620 15 1 0 1.237949 1.278023 -1.184022 16 1 0 1.346082 2.015219 0.458192 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6109670 3.7705618 2.4189893 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 229.8113081934 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.58D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Chair+Boat Transition Structures\Exercise (e)\QST2_Trial2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999498 -0.000019 -0.001328 0.031644 Ang= -3.63 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=4724575. 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) = -231.601208502 A.U. after 12 cycles NFock= 12 Conv=0.68D-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 0.000046325 0.005469569 -0.006034300 2 6 -0.004818076 0.000933031 -0.000467771 3 6 0.002446999 0.001309092 0.005445689 4 6 0.006573285 -0.001189859 0.006307845 5 6 0.000421542 0.002752080 -0.002046262 6 6 -0.010029871 -0.000468026 -0.001845477 7 1 -0.001183569 -0.000198040 -0.002437165 8 1 -0.000225022 -0.003294044 -0.000913847 9 1 0.001048641 -0.003217975 -0.001249635 10 1 0.001519725 0.000353579 -0.002236624 11 1 -0.000470136 0.001106869 -0.001353046 12 1 -0.001453807 -0.001633810 0.002771677 13 1 0.003266364 -0.001748952 0.002333006 14 1 0.000538780 -0.000529336 0.001528705 15 1 0.000871559 0.001076578 -0.001841868 16 1 0.001447260 -0.000720755 0.002039072 ------------------------------------------------------------------- Cartesian Forces: Max 0.010029871 RMS 0.002951127 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009393321 RMS 0.002495267 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 --- -0.05418 0.00254 0.01447 0.01655 0.01972 Eigenvalues --- 0.02612 0.04156 0.04452 0.05382 0.06001 Eigenvalues --- 0.06223 0.06597 0.06643 0.07093 0.07275 Eigenvalues --- 0.07891 0.08259 0.08294 0.08757 0.09160 Eigenvalues --- 0.09919 0.10256 0.14707 0.14820 0.16011 Eigenvalues --- 0.18714 0.19402 0.30376 0.34429 0.34454 Eigenvalues --- 0.34457 0.34462 0.34463 0.34466 0.34524 Eigenvalues --- 0.34628 0.34738 0.37780 0.38759 0.39168 Eigenvalues --- 0.41437 0.506011000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 A14 R10 R5 1 0.66442 -0.41463 -0.14748 -0.14098 -0.13921 A17 D18 D20 D36 D35 1 -0.13820 -0.13547 0.13247 -0.13239 -0.11623 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05490 0.10025 -0.00230 -0.05418 2 R2 -0.47837 -0.41463 -0.00173 0.00254 3 R3 0.00636 0.00109 0.00025 0.01447 4 R4 0.00525 0.00353 0.00149 0.01655 5 R5 -0.03658 -0.13921 -0.00022 0.01972 6 R6 0.00130 -0.00802 -0.00046 0.02612 7 R7 0.56042 0.66442 0.00095 0.04156 8 R8 -0.00127 -0.00251 0.00024 0.04452 9 R9 -0.00076 -0.00742 0.00059 0.05382 10 R10 -0.04367 -0.14098 -0.00159 0.06001 11 R11 -0.00093 -0.00864 -0.00003 0.06223 12 R12 -0.00154 -0.00475 -0.00051 0.06597 13 R13 0.04656 0.11001 0.00148 0.06643 14 R14 0.00131 -0.00752 -0.00309 0.07093 15 R15 0.00513 0.00138 -0.00020 0.07275 16 R16 0.00637 0.00216 -0.00072 0.07891 17 A1 0.07940 0.10785 -0.00108 0.08259 18 A2 0.00996 -0.03312 -0.00140 0.08294 19 A3 -0.00422 -0.03081 -0.00290 0.08757 20 A4 0.01902 0.02980 -0.00404 0.09160 21 A5 -0.00215 0.02445 -0.00068 0.09919 22 A6 -0.06118 -0.02444 -0.00142 0.10256 23 A7 0.00462 0.02480 -0.00099 0.14707 24 A8 -0.00304 -0.01375 -0.00013 0.14820 25 A9 0.00887 0.00030 0.00033 0.16011 26 A10 -0.13235 -0.08978 -0.00468 0.18714 27 A11 -0.05024 0.05515 -0.00426 0.19402 28 A12 -0.02732 0.04444 0.00865 0.30376 29 A13 -0.07051 0.00605 0.00127 0.34429 30 A14 0.02705 -0.14748 -0.00015 0.34454 31 A15 0.18020 0.02248 0.00022 0.34457 32 A16 -0.11454 -0.08711 0.00032 0.34462 33 A17 0.01805 -0.13820 -0.00029 0.34463 34 A18 -0.03736 0.01013 0.00029 0.34466 35 A19 0.01700 0.04439 0.00281 0.34524 36 A20 0.04069 0.04505 -0.00024 0.34628 37 A21 0.02114 0.03233 0.00138 0.34738 38 A22 0.01706 0.04892 0.00818 0.37780 39 A23 0.00222 -0.00921 -0.00685 0.38759 40 A24 -0.01089 -0.03138 0.01313 0.39168 41 A25 0.06658 0.09529 -0.00322 0.41437 42 A26 0.02121 0.04130 0.00813 0.50601 43 A27 0.04537 0.03524 0.000001000.00000 44 A28 -0.01244 -0.02546 0.000001000.00000 45 A29 -0.03940 -0.05216 0.000001000.00000 46 A30 -0.01941 -0.01387 0.000001000.00000 47 D1 0.10373 0.01483 0.000001000.00000 48 D2 0.07370 -0.01545 0.000001000.00000 49 D3 0.18485 0.10823 0.000001000.00000 50 D4 0.15482 0.07795 0.000001000.00000 51 D5 0.05798 -0.07133 0.000001000.00000 52 D6 0.02795 -0.10161 0.000001000.00000 53 D7 -0.00256 0.01181 0.000001000.00000 54 D8 -0.00983 0.00603 0.000001000.00000 55 D9 -0.00167 0.00547 0.000001000.00000 56 D10 -0.05246 -0.00628 0.000001000.00000 57 D11 -0.05974 -0.01206 0.000001000.00000 58 D12 -0.05157 -0.01261 0.000001000.00000 59 D13 0.00828 0.00876 0.000001000.00000 60 D14 0.00100 0.00298 0.000001000.00000 61 D15 0.00917 0.00242 0.000001000.00000 62 D16 0.01244 0.07798 0.000001000.00000 63 D17 0.20832 0.10554 0.000001000.00000 64 D18 -0.04466 -0.13547 0.000001000.00000 65 D19 0.03965 0.10491 0.000001000.00000 66 D20 0.23552 0.13247 0.000001000.00000 67 D21 -0.01745 -0.10854 0.000001000.00000 68 D22 -0.01628 0.01343 0.000001000.00000 69 D23 -0.01643 -0.00443 0.000001000.00000 70 D24 0.00437 -0.00434 0.000001000.00000 71 D25 -0.14620 0.04367 0.000001000.00000 72 D26 -0.14635 0.02580 0.000001000.00000 73 D27 -0.12555 0.02589 0.000001000.00000 74 D28 0.03347 0.03371 0.000001000.00000 75 D29 0.03332 0.01585 0.000001000.00000 76 D30 0.05413 0.01594 0.000001000.00000 77 D31 0.00101 -0.09133 0.000001000.00000 78 D32 -0.02001 -0.10748 0.000001000.00000 79 D33 0.04334 0.11176 0.000001000.00000 80 D34 0.02232 0.09560 0.000001000.00000 81 D35 -0.10436 -0.11623 0.000001000.00000 82 D36 -0.12538 -0.13239 0.000001000.00000 83 D37 -0.09094 -0.01479 0.000001000.00000 84 D38 -0.03091 0.08142 0.000001000.00000 85 D39 -0.17616 -0.10169 0.000001000.00000 86 D40 -0.06701 0.00629 0.000001000.00000 87 D41 -0.00699 0.10250 0.000001000.00000 88 D42 -0.15224 -0.08062 0.000001000.00000 RFO step: Lambda0=9.719386654D-05 Lambda=-2.65326654D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04590845 RMS(Int)= 0.00095267 Iteration 2 RMS(Cart)= 0.00115531 RMS(Int)= 0.00023749 Iteration 3 RMS(Cart)= 0.00000075 RMS(Int)= 0.00023749 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60364 0.00495 0.00000 0.01024 0.01009 2.61373 R2 4.03768 0.00043 0.00000 -0.01031 -0.01032 4.02736 R3 2.02696 0.00179 0.00000 0.00343 0.00343 2.03039 R4 2.02909 0.00033 0.00000 0.00103 0.00103 2.03012 R5 2.60614 0.00861 0.00000 0.00797 0.00810 2.61424 R6 2.04207 -0.00341 0.00000 -0.00797 -0.00797 2.03410 R7 3.98139 -0.00281 0.00000 0.03399 0.03399 4.01538 R8 2.02254 0.00316 0.00000 0.00763 0.00763 2.03017 R9 2.03028 0.00017 0.00000 0.00035 0.00035 2.03063 R10 2.61108 0.00939 0.00000 0.00695 0.00684 2.61792 R11 2.03299 -0.00088 0.00000 -0.00280 -0.00280 2.03019 R12 2.02684 0.00200 0.00000 0.00366 0.00366 2.03050 R13 2.59365 0.00707 0.00000 0.01772 0.01788 2.61153 R14 2.04194 -0.00359 0.00000 -0.00816 -0.00816 2.03378 R15 2.03101 0.00025 0.00000 -0.00011 -0.00011 2.03090 R16 2.02676 0.00145 0.00000 0.00306 0.00306 2.02982 A1 1.80833 -0.00119 0.00000 -0.00161 -0.00253 1.80580 A2 2.06577 0.00078 0.00000 0.01589 0.01605 2.08182 A3 2.08878 0.00047 0.00000 -0.00863 -0.00875 2.08003 A4 1.76386 0.00121 0.00000 0.00400 0.00422 1.76808 A5 1.61595 -0.00215 0.00000 -0.02125 -0.02099 1.59496 A6 1.99805 -0.00014 0.00000 0.00189 0.00180 1.99985 A7 2.09655 0.00783 0.00000 0.02861 0.02841 2.12496 A8 2.05983 -0.00395 0.00000 -0.01185 -0.01205 2.04778 A9 2.05399 -0.00332 0.00000 -0.00734 -0.00735 2.04664 A10 1.80430 -0.00142 0.00000 -0.00416 -0.00461 1.79969 A11 2.07038 0.00207 0.00000 0.01940 0.01920 2.08958 A12 2.06283 0.00003 0.00000 0.00590 0.00581 2.06864 A13 1.74202 0.00081 0.00000 0.00979 0.01015 1.75217 A14 1.64398 -0.00063 0.00000 -0.03240 -0.03250 1.61148 A15 2.01888 -0.00152 0.00000 -0.01227 -0.01236 2.00652 A16 1.82973 -0.00168 0.00000 -0.01866 -0.01935 1.81037 A17 1.61640 -0.00098 0.00000 -0.01956 -0.01927 1.59713 A18 1.77586 0.00088 0.00000 -0.00856 -0.00821 1.76765 A19 2.07426 0.00016 0.00000 0.00325 0.00259 2.07685 A20 2.06643 0.00110 0.00000 0.01660 0.01660 2.08304 A21 1.99234 -0.00029 0.00000 0.00640 0.00598 1.99832 A22 2.08265 0.00780 0.00000 0.03699 0.03644 2.11909 A23 2.06726 -0.00383 0.00000 -0.01689 -0.01673 2.05053 A24 2.06674 -0.00358 0.00000 -0.01611 -0.01582 2.05092 A25 1.80469 -0.00256 0.00000 -0.00431 -0.00469 1.80000 A26 1.63146 -0.00129 0.00000 -0.02584 -0.02585 1.60561 A27 1.74787 0.00081 0.00000 0.00728 0.00763 1.75550 A28 2.05892 0.00044 0.00000 0.00785 0.00772 2.06664 A29 2.09673 0.00138 0.00000 0.00115 0.00113 2.09786 A30 1.99806 -0.00023 0.00000 0.00273 0.00267 2.00073 D1 1.06222 -0.00085 0.00000 0.03511 0.03510 1.09732 D2 -1.66969 -0.00152 0.00000 0.01181 0.01199 -1.65770 D3 2.99595 0.00020 0.00000 0.04631 0.04614 3.04209 D4 0.26405 -0.00047 0.00000 0.02301 0.02302 0.28707 D5 -0.70120 0.00233 0.00000 0.06481 0.06486 -0.63634 D6 2.85008 0.00166 0.00000 0.04152 0.04175 2.89183 D7 0.13887 -0.00064 0.00000 -0.06936 -0.06933 0.06954 D8 -1.95260 -0.00018 0.00000 -0.06871 -0.06877 -2.02137 D9 2.31240 0.00023 0.00000 -0.06674 -0.06675 2.24566 D10 -2.00870 -0.00154 0.00000 -0.08789 -0.08779 -2.09649 D11 2.18302 -0.00108 0.00000 -0.08723 -0.08723 2.09579 D12 0.16484 -0.00067 0.00000 -0.08527 -0.08521 0.07963 D13 2.25756 -0.00106 0.00000 -0.08535 -0.08526 2.17229 D14 0.16609 -0.00059 0.00000 -0.08469 -0.08471 0.08139 D15 -1.85209 -0.00019 0.00000 -0.08273 -0.08268 -1.93477 D16 -1.19231 0.00082 0.00000 0.03070 0.03119 -1.16112 D17 -3.09871 -0.00015 0.00000 0.01290 0.01317 -3.08554 D18 0.59288 -0.00079 0.00000 -0.00824 -0.00815 0.58473 D19 1.54093 0.00133 0.00000 0.05285 0.05320 1.59414 D20 -0.36547 0.00036 0.00000 0.03505 0.03519 -0.33028 D21 -2.95706 -0.00027 0.00000 0.01390 0.01386 -2.94320 D22 0.12925 -0.00068 0.00000 -0.06582 -0.06550 0.06375 D23 2.23722 -0.00118 0.00000 -0.07289 -0.07261 2.16461 D24 -2.03305 -0.00160 0.00000 -0.07248 -0.07224 -2.10529 D25 2.27151 0.00139 0.00000 -0.04233 -0.04220 2.22932 D26 -1.90371 0.00088 0.00000 -0.04940 -0.04930 -1.95301 D27 0.10921 0.00046 0.00000 -0.04899 -0.04893 0.06027 D28 -1.97016 -0.00018 0.00000 -0.06078 -0.06073 -2.03090 D29 0.13780 -0.00069 0.00000 -0.06785 -0.06784 0.06996 D30 2.15072 -0.00111 0.00000 -0.06744 -0.06747 2.08325 D31 1.06444 -0.00059 0.00000 0.03542 0.03549 1.09993 D32 -1.68766 -0.00087 0.00000 0.02800 0.02818 -1.65948 D33 -0.70745 0.00156 0.00000 0.06923 0.06944 -0.63801 D34 2.82364 0.00128 0.00000 0.06181 0.06213 2.88576 D35 3.02792 -0.00010 0.00000 0.02026 0.02002 3.04794 D36 0.27583 -0.00037 0.00000 0.01284 0.01270 0.28853 D37 -1.18475 0.00092 0.00000 0.02261 0.02299 -1.16176 D38 0.58442 -0.00196 0.00000 -0.00781 -0.00776 0.57666 D39 -3.11063 0.00107 0.00000 0.01603 0.01626 -3.09437 D40 1.56747 0.00114 0.00000 0.02985 0.03010 1.59757 D41 -2.94655 -0.00174 0.00000 -0.00057 -0.00065 -2.94720 D42 -0.35841 0.00129 0.00000 0.02327 0.02337 -0.33504 Item Value Threshold Converged? Maximum Force 0.009393 0.000450 NO RMS Force 0.002495 0.000300 NO Maximum Displacement 0.147888 0.001800 NO RMS Displacement 0.046011 0.001200 NO Predicted change in Energy=-1.452434D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.962595 0.739059 -2.468645 2 6 0 0.057427 1.181751 -1.646077 3 6 0 0.656243 0.349984 -0.716904 4 6 0 -0.907207 -0.025790 0.672120 5 6 0 -2.000379 0.621459 0.119648 6 6 0 -2.520793 0.240880 -1.102706 7 1 0 -1.461914 1.440993 -3.110816 8 1 0 0.132486 2.242460 -1.479058 9 1 0 -2.210148 1.620726 0.459846 10 1 0 -2.478795 -0.797842 -1.375266 11 1 0 -3.341546 0.783867 -1.533164 12 1 0 -0.933797 -0.267355 -2.843354 13 1 0 1.409956 0.741545 -0.059061 14 1 0 0.757365 -0.693596 -0.952267 15 1 0 -0.808599 -1.087298 0.539219 16 1 0 -0.475893 0.351360 1.581109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383127 0.000000 3 C 2.416736 1.383395 0.000000 4 C 3.233028 2.786165 2.124845 0.000000 5 C 2.791073 2.768805 2.798421 1.385346 0.000000 6 C 2.131186 2.797805 3.202234 2.413458 1.381962 7 H 1.074436 2.126279 3.377529 4.095089 3.376015 8 H 2.106823 1.076398 2.106340 3.294463 3.119715 9 H 3.302996 3.125621 3.348988 2.110387 1.076231 10 H 2.420001 3.228708 3.402853 2.694020 2.116144 11 H 2.556666 3.424045 4.103273 3.383021 2.134688 12 H 1.074293 2.125066 2.726009 3.523865 3.272151 13 H 3.381583 2.131135 1.074319 2.548072 3.417125 14 H 2.703732 2.118541 1.074561 2.419793 3.237827 15 H 3.522292 3.267125 2.406114 1.074330 2.125143 16 H 4.097279 3.374716 2.561756 1.074493 2.129056 6 7 8 9 10 6 C 0.000000 7 H 2.567879 0.000000 8 H 3.344825 2.418077 0.000000 9 H 2.107616 3.652641 3.103842 0.000000 10 H 1.074707 3.009745 4.009115 3.047832 0.000000 11 H 1.074135 2.540437 3.768199 2.439771 1.808611 12 H 2.409713 1.808008 3.049170 4.013110 2.196297 13 H 4.097639 4.248538 2.429212 3.761300 4.384574 14 H 3.412066 3.760452 3.047689 4.019488 3.265352 15 H 2.718746 4.487965 4.005792 3.050252 2.557067 16 H 3.375897 4.916675 3.648426 2.424080 3.751324 11 12 13 14 15 11 H 0.000000 12 H 2.935801 0.000000 13 H 4.975092 3.776684 0.000000 14 H 4.395613 2.572532 1.811994 0.000000 15 H 3.769861 3.482784 2.936765 2.198129 0.000000 16 H 4.254142 4.490920 2.529590 3.005137 1.807198 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 -1.107027 -1.180456 -0.147177 2 6 0 -1.382776 0.053410 0.413692 3 6 0 -1.020297 1.233909 -0.209855 4 6 0 1.102964 1.179291 -0.148626 5 6 0 1.383933 -0.054275 0.415782 6 6 0 1.022596 -1.232037 -0.210422 7 1 0 -1.322756 -2.072021 0.412275 8 1 0 -1.546295 0.087464 1.477052 9 1 0 1.552605 -0.087605 1.478190 10 1 0 1.027398 -1.262304 -1.284692 11 1 0 1.211246 -2.176611 0.264926 12 1 0 -1.167481 -1.296344 -1.213489 13 1 0 -1.204174 2.172767 0.278915 14 1 0 -1.032100 1.271664 -1.283688 15 1 0 1.164892 1.290124 -1.215427 16 1 0 1.320304 2.073806 0.405576 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5257692 3.7899096 2.3925256 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 229.0571107640 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.53D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Chair+Boat Transition Structures\Exercise (e)\QST2_Trial2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999924 0.000029 0.000877 -0.012260 Ang= 1.41 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=4724533. 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) = -231.602586215 A.U. after 12 cycles NFock= 12 Conv=0.58D-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 0.002070067 0.000855175 0.000052343 2 6 -0.000195326 -0.000911784 -0.000764932 3 6 -0.001220183 0.001307343 -0.000765113 4 6 -0.000869523 0.000947308 -0.000586172 5 6 0.000076933 -0.001704484 -0.000396920 6 6 -0.000317882 -0.000268755 0.002443646 7 1 0.000318706 -0.000313762 -0.000172326 8 1 0.000211009 0.000042498 -0.000156203 9 1 -0.000188696 -0.000036572 0.000105055 10 1 -0.000273997 0.000144908 -0.000228020 11 1 0.000404758 0.000481563 0.000496817 12 1 0.000025109 -0.000136424 0.000578540 13 1 0.000021717 -0.000263302 -0.000519305 14 1 0.000590167 0.000061325 0.000299694 15 1 -0.000181722 0.000080416 -0.000412940 16 1 -0.000471136 -0.000285453 0.000025836 ------------------------------------------------------------------- Cartesian Forces: Max 0.002443646 RMS 0.000710871 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002064296 RMS 0.000491748 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 10 11 12 13 14 15 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05318 0.00026 0.01460 0.01637 0.01954 Eigenvalues --- 0.02554 0.04019 0.04420 0.05287 0.05978 Eigenvalues --- 0.06291 0.06536 0.06596 0.07102 0.07244 Eigenvalues --- 0.07851 0.08287 0.08305 0.08789 0.09225 Eigenvalues --- 0.09863 0.10186 0.14891 0.14950 0.15861 Eigenvalues --- 0.18917 0.19440 0.30373 0.34434 0.34453 Eigenvalues --- 0.34457 0.34462 0.34463 0.34466 0.34533 Eigenvalues --- 0.34628 0.34742 0.37850 0.38754 0.39304 Eigenvalues --- 0.41510 0.509241000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 A14 R10 R5 1 0.66596 -0.41055 -0.14726 -0.14355 -0.14022 A17 D18 D36 D20 D35 1 -0.13935 -0.13678 -0.13312 0.13277 -0.11729 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05427 0.09792 -0.00024 -0.05318 2 R2 -0.47658 -0.41055 -0.00134 0.00026 3 R3 0.00640 0.00054 0.00007 0.01460 4 R4 0.00544 0.00318 0.00005 0.01637 5 R5 -0.03699 -0.14022 -0.00006 0.01954 6 R6 0.00199 -0.00754 -0.00021 0.02554 7 R7 0.56572 0.66596 0.00019 0.04019 8 R8 -0.00153 -0.00345 0.00017 0.04420 9 R9 -0.00056 -0.00761 0.00010 0.05287 10 R10 -0.04343 -0.14355 -0.00009 0.05978 11 R11 -0.00053 -0.00851 0.00005 0.06291 12 R12 -0.00155 -0.00528 0.00012 0.06536 13 R13 0.04666 0.10614 0.00026 0.06596 14 R14 0.00201 -0.00701 0.00008 0.07102 15 R15 0.00538 0.00106 -0.00031 0.07244 16 R16 0.00644 0.00163 -0.00008 0.07851 17 A1 0.07722 0.10862 0.00012 0.08287 18 A2 0.00878 -0.03476 -0.00010 0.08305 19 A3 -0.00102 -0.02813 0.00013 0.08789 20 A4 0.01879 0.03048 -0.00018 0.09225 21 A5 0.00079 0.02402 -0.00023 0.09863 22 A6 -0.06185 -0.02310 -0.00017 0.10186 23 A7 0.00680 0.02535 0.00008 0.14891 24 A8 -0.00428 -0.01398 0.00018 0.14950 25 A9 0.00747 -0.00079 -0.00037 0.15861 26 A10 -0.13374 -0.08793 0.00133 0.18917 27 A11 -0.04945 0.05201 0.00100 0.19440 28 A12 -0.02899 0.04259 -0.00009 0.30373 29 A13 -0.06796 0.00613 -0.00027 0.34434 30 A14 0.03110 -0.14726 0.00007 0.34453 31 A15 0.17548 0.02016 -0.00004 0.34457 32 A16 -0.11649 -0.08585 0.00000 0.34462 33 A17 0.02333 -0.13935 0.00001 0.34463 34 A18 -0.03711 0.01254 -0.00003 0.34466 35 A19 0.01268 0.03872 -0.00031 0.34533 36 A20 0.03888 0.04171 0.00004 0.34628 37 A21 0.01913 0.02964 -0.00026 0.34742 38 A22 0.01182 0.04440 -0.00095 0.37850 39 A23 0.00478 -0.00760 0.00021 0.38754 40 A24 -0.00786 -0.02906 -0.00082 0.39304 41 A25 0.06555 0.09665 0.00029 0.41510 42 A26 0.02414 0.04193 -0.00374 0.50924 43 A27 0.04542 0.03606 0.000001000.00000 44 A28 -0.01246 -0.02518 0.000001000.00000 45 A29 -0.03828 -0.05161 0.000001000.00000 46 A30 -0.01833 -0.01215 0.000001000.00000 47 D1 0.10494 0.01042 0.000001000.00000 48 D2 0.07440 -0.01972 0.000001000.00000 49 D3 0.18623 0.10731 0.000001000.00000 50 D4 0.15569 0.07717 0.000001000.00000 51 D5 0.05761 -0.07457 0.000001000.00000 52 D6 0.02707 -0.10471 0.000001000.00000 53 D7 -0.00096 0.00863 0.000001000.00000 54 D8 -0.00634 0.00595 0.000001000.00000 55 D9 0.00125 0.00442 0.000001000.00000 56 D10 -0.04980 -0.00974 0.000001000.00000 57 D11 -0.05518 -0.01242 0.000001000.00000 58 D12 -0.04758 -0.01395 0.000001000.00000 59 D13 0.01125 0.00469 0.000001000.00000 60 D14 0.00587 0.00201 0.000001000.00000 61 D15 0.01346 0.00048 0.000001000.00000 62 D16 0.00397 0.07582 0.000001000.00000 63 D17 0.20383 0.10542 0.000001000.00000 64 D18 -0.04812 -0.13678 0.000001000.00000 65 D19 0.03202 0.10316 0.000001000.00000 66 D20 0.23187 0.13277 0.000001000.00000 67 D21 -0.02008 -0.10944 0.000001000.00000 68 D22 -0.00925 0.01748 0.000001000.00000 69 D23 -0.00928 0.00139 0.000001000.00000 70 D24 0.01123 0.00089 0.000001000.00000 71 D25 -0.14162 0.04356 0.000001000.00000 72 D26 -0.14165 0.02747 0.000001000.00000 73 D27 -0.12114 0.02698 0.000001000.00000 74 D28 0.03616 0.03213 0.000001000.00000 75 D29 0.03614 0.01604 0.000001000.00000 76 D30 0.05665 0.01554 0.000001000.00000 77 D31 0.00680 -0.09293 0.000001000.00000 78 D32 -0.01696 -0.10876 0.000001000.00000 79 D33 0.04491 0.11191 0.000001000.00000 80 D34 0.02114 0.09608 0.000001000.00000 81 D35 -0.10229 -0.11729 0.000001000.00000 82 D36 -0.12605 -0.13312 0.000001000.00000 83 D37 -0.09679 -0.01213 0.000001000.00000 84 D38 -0.03376 0.08606 0.000001000.00000 85 D39 -0.18211 -0.10159 0.000001000.00000 86 D40 -0.07037 0.00820 0.000001000.00000 87 D41 -0.00734 0.10639 0.000001000.00000 88 D42 -0.15569 -0.08127 0.000001000.00000 RFO step: Lambda0=1.080203030D-06 Lambda=-1.24618246D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11339062 RMS(Int)= 0.00560631 Iteration 2 RMS(Cart)= 0.00684614 RMS(Int)= 0.00151411 Iteration 3 RMS(Cart)= 0.00001714 RMS(Int)= 0.00151399 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00151399 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61373 -0.00177 0.00000 -0.01785 -0.01730 2.59643 R2 4.02736 0.00168 0.00000 0.03540 0.03528 4.06264 R3 2.03039 -0.00025 0.00000 -0.00402 -0.00402 2.02637 R4 2.03012 -0.00007 0.00000 -0.00020 -0.00020 2.02992 R5 2.61424 -0.00141 0.00000 -0.01272 -0.01310 2.60114 R6 2.03410 0.00003 0.00000 0.00236 0.00236 2.03646 R7 4.01538 0.00073 0.00000 0.05192 0.05193 4.06731 R8 2.03017 -0.00040 0.00000 -0.00506 -0.00506 2.02511 R9 2.03063 -0.00007 0.00000 -0.00270 -0.00270 2.02792 R10 2.61792 -0.00177 0.00000 -0.02669 -0.02620 2.59172 R11 2.03019 -0.00005 0.00000 -0.00080 -0.00080 2.02939 R12 2.03050 -0.00027 0.00000 -0.00471 -0.00471 2.02579 R13 2.61153 -0.00206 0.00000 -0.01397 -0.01446 2.59707 R14 2.03378 0.00004 0.00000 0.00326 0.00326 2.03704 R15 2.03090 -0.00009 0.00000 -0.00251 -0.00251 2.02840 R16 2.02982 -0.00026 0.00000 -0.00270 -0.00270 2.02712 A1 1.80580 0.00015 0.00000 0.00230 -0.00217 1.80363 A2 2.08182 -0.00023 0.00000 0.01420 0.01457 2.09639 A3 2.08003 0.00011 0.00000 -0.01737 -0.01672 2.06331 A4 1.76808 0.00035 0.00000 0.00314 0.00587 1.77395 A5 1.59496 -0.00047 0.00000 -0.00438 -0.00403 1.59093 A6 1.99985 0.00011 0.00000 0.00164 0.00136 2.00121 A7 2.12496 -0.00057 0.00000 -0.01716 -0.01974 2.10522 A8 2.04778 0.00023 0.00000 0.01466 0.01573 2.06351 A9 2.04664 0.00028 0.00000 0.01394 0.01455 2.06119 A10 1.79969 0.00046 0.00000 0.02209 0.01650 1.81619 A11 2.08958 -0.00010 0.00000 -0.01347 -0.01283 2.07675 A12 2.06864 0.00008 0.00000 0.01597 0.01614 2.08478 A13 1.75217 0.00029 0.00000 0.03175 0.03408 1.78625 A14 1.61148 -0.00031 0.00000 -0.02852 -0.02675 1.58473 A15 2.00652 -0.00022 0.00000 -0.01629 -0.01647 1.99005 A16 1.81037 0.00034 0.00000 -0.00743 -0.01144 1.79893 A17 1.59713 -0.00030 0.00000 0.00513 0.00519 1.60232 A18 1.76765 0.00027 0.00000 -0.00872 -0.00593 1.76172 A19 2.07685 -0.00009 0.00000 -0.01391 -0.01336 2.06349 A20 2.08304 -0.00023 0.00000 0.00981 0.01012 2.09316 A21 1.99832 0.00015 0.00000 0.00982 0.00957 2.00790 A22 2.11909 -0.00042 0.00000 -0.00266 -0.00560 2.11348 A23 2.05053 0.00014 0.00000 0.00339 0.00478 2.05531 A24 2.05092 0.00023 0.00000 0.00755 0.00836 2.05928 A25 1.80000 0.00034 0.00000 0.01901 0.01297 1.81297 A26 1.60561 -0.00037 0.00000 -0.02600 -0.02388 1.58173 A27 1.75550 0.00014 0.00000 0.02923 0.03186 1.78736 A28 2.06664 0.00006 0.00000 0.01743 0.01751 2.08415 A29 2.09786 -0.00027 0.00000 -0.03002 -0.02892 2.06894 A30 2.00073 0.00015 0.00000 0.00159 0.00128 2.00201 D1 1.09732 -0.00036 0.00000 0.07945 0.07703 1.17435 D2 -1.65770 -0.00028 0.00000 0.04290 0.04173 -1.61597 D3 3.04209 0.00007 0.00000 0.09174 0.08989 3.13197 D4 0.28707 0.00016 0.00000 0.05518 0.05458 0.34165 D5 -0.63634 0.00007 0.00000 0.08910 0.08858 -0.54776 D6 2.89183 0.00016 0.00000 0.05255 0.05328 2.94511 D7 0.06954 -0.00024 0.00000 -0.17896 -0.17964 -0.11010 D8 -2.02137 -0.00025 0.00000 -0.19291 -0.19308 -2.21445 D9 2.24566 -0.00034 0.00000 -0.19246 -0.19266 2.05300 D10 -2.09649 -0.00020 0.00000 -0.19691 -0.19740 -2.29389 D11 2.09579 -0.00021 0.00000 -0.21086 -0.21084 1.88494 D12 0.07963 -0.00030 0.00000 -0.21041 -0.21042 -0.13079 D13 2.17229 -0.00024 0.00000 -0.19795 -0.19855 1.97374 D14 0.08139 -0.00025 0.00000 -0.21190 -0.21200 -0.13061 D15 -1.93477 -0.00034 0.00000 -0.21145 -0.21157 -2.14635 D16 -1.16112 0.00048 0.00000 0.08504 0.08591 -1.07521 D17 -3.08554 -0.00015 0.00000 0.03653 0.03811 -3.04742 D18 0.58473 0.00041 0.00000 0.06964 0.06942 0.65415 D19 1.59414 0.00038 0.00000 0.12173 0.12142 1.71556 D20 -0.33028 -0.00025 0.00000 0.07322 0.07363 -0.25665 D21 -2.94320 0.00031 0.00000 0.10632 0.10493 -2.83826 D22 0.06375 -0.00013 0.00000 -0.16683 -0.16742 -0.10367 D23 2.16461 -0.00025 0.00000 -0.18111 -0.18178 1.98283 D24 -2.10529 -0.00013 0.00000 -0.17090 -0.17149 -2.27679 D25 2.22932 0.00006 0.00000 -0.16033 -0.16025 2.06907 D26 -1.95301 -0.00007 0.00000 -0.17461 -0.17461 -2.12761 D27 0.06027 0.00006 0.00000 -0.16440 -0.16432 -0.10405 D28 -2.03090 -0.00020 0.00000 -0.17915 -0.17919 -2.21009 D29 0.06996 -0.00032 0.00000 -0.19343 -0.19355 -0.12359 D30 2.08325 -0.00020 0.00000 -0.18322 -0.18327 1.89998 D31 1.09993 -0.00023 0.00000 0.07843 0.07580 1.17573 D32 -1.65948 -0.00012 0.00000 0.05251 0.05118 -1.60830 D33 -0.63801 -0.00005 0.00000 0.08153 0.08086 -0.55715 D34 2.88576 0.00005 0.00000 0.05561 0.05624 2.94200 D35 3.04794 0.00024 0.00000 0.06711 0.06520 3.11314 D36 0.28853 0.00035 0.00000 0.04119 0.04058 0.32911 D37 -1.16176 0.00049 0.00000 0.08359 0.08413 -1.07762 D38 0.57666 0.00028 0.00000 0.06972 0.06930 0.64596 D39 -3.09437 0.00021 0.00000 0.04769 0.04933 -3.04504 D40 1.59757 0.00037 0.00000 0.10865 0.10805 1.70562 D41 -2.94720 0.00015 0.00000 0.09478 0.09322 -2.85398 D42 -0.33504 0.00008 0.00000 0.07274 0.07324 -0.26180 Item Value Threshold Converged? Maximum Force 0.002064 0.000450 NO RMS Force 0.000492 0.000300 NO Maximum Displacement 0.357458 0.001800 NO RMS Displacement 0.113766 0.001200 NO Predicted change in Energy=-1.006151D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.935478 0.661728 -2.461753 2 6 0 0.051760 1.198892 -1.671430 3 6 0 0.667820 0.437243 -0.704471 4 6 0 -0.929601 -0.100483 0.634038 5 6 0 -1.995848 0.610828 0.146070 6 6 0 -2.544828 0.316056 -1.078861 7 1 0 -1.416141 1.264975 -3.206667 8 1 0 0.108405 2.271579 -1.585077 9 1 0 -2.178350 1.589281 0.559965 10 1 0 -2.611420 -0.707844 -1.394048 11 1 0 -3.318019 0.953971 -1.460881 12 1 0 -0.884200 -0.385049 -2.697354 13 1 0 1.371526 0.904792 -0.045218 14 1 0 0.873005 -0.597878 -0.899492 15 1 0 -0.847445 -1.138091 0.369672 16 1 0 -0.499373 0.162201 1.580130 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373970 0.000000 3 C 2.389351 1.376463 0.000000 4 C 3.188248 2.822522 2.152327 0.000000 5 C 2.815620 2.800326 2.801550 1.371481 0.000000 6 C 2.149857 2.805853 3.236659 2.390918 1.374309 7 H 1.072307 2.125101 3.359914 4.105145 3.464796 8 H 2.109473 1.077647 2.110261 3.410075 3.191058 9 H 3.396449 3.178824 3.320645 2.102419 1.077955 10 H 2.413401 3.287113 3.541209 2.703801 2.118912 11 H 2.600702 3.385222 4.089753 3.347402 2.109069 12 H 1.074188 2.106516 2.656410 3.343832 3.211322 13 H 3.349775 2.114910 1.071643 2.601375 3.385589 14 H 2.701459 2.121017 1.073130 2.418369 3.283975 15 H 3.356198 3.230505 2.435465 1.073904 2.104174 16 H 4.095917 3.457040 2.580192 1.072003 2.120669 6 7 8 9 10 6 C 0.000000 7 H 2.588811 0.000000 8 H 3.334663 2.442754 0.000000 9 H 2.107406 3.856638 3.208737 0.000000 10 H 1.073382 2.933649 4.038676 3.046720 0.000000 11 H 1.072706 2.600314 3.673132 2.405469 1.807035 12 H 2.422551 1.806915 3.046325 4.022802 2.187714 13 H 4.093026 4.230317 2.415523 3.665569 4.503754 14 H 3.542462 3.746128 3.047692 4.027959 3.521066 15 H 2.663438 4.346073 4.044818 3.040737 2.531291 16 H 3.358243 4.997000 3.851936 2.428222 3.750128 11 12 13 14 15 11 H 0.000000 12 H 3.040611 0.000000 13 H 4.898811 3.712926 0.000000 14 H 4.504229 2.522970 1.798978 0.000000 15 H 3.719057 3.158334 3.044559 2.205121 0.000000 16 H 4.221305 4.329486 2.587172 2.934224 1.810283 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 -1.026102 -1.218099 -0.228428 2 6 0 -1.400544 -0.064231 0.416690 3 6 0 -1.119597 1.167391 -0.129959 4 6 0 1.029957 1.218608 -0.226443 5 6 0 1.396869 0.063462 0.415408 6 6 0 1.120811 -1.168532 -0.127462 7 1 0 -1.241267 -2.173160 0.209070 8 1 0 -1.608587 -0.115242 1.472834 9 1 0 1.591694 0.117552 1.474231 10 1 0 1.185653 -1.302699 -1.190449 11 1 0 1.344716 -2.044686 0.449530 12 1 0 -0.997372 -1.213234 -1.302221 13 1 0 -1.344673 2.049863 0.434845 14 1 0 -1.185447 1.300334 -1.192784 15 1 0 1.015606 1.220485 -1.300250 16 1 0 1.231323 2.169191 0.226363 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6043363 3.7124549 2.3834739 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 229.1578107197 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.34D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Chair+Boat Transition Structures\Exercise (e)\QST2_Trial2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999424 0.000074 0.001126 -0.033912 Ang= 3.89 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=4724505. 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) = -231.601806795 A.U. after 13 cycles NFock= 13 Conv=0.58D-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 -0.004425856 -0.001293878 -0.005010732 2 6 0.000314344 0.002760041 0.000895479 3 6 0.004923365 -0.001640536 0.005288053 4 6 0.006163835 -0.003440120 0.003954440 5 6 -0.000899514 0.005454094 0.002390898 6 6 -0.005341243 0.000923732 -0.006947220 7 1 -0.002063993 0.000864242 0.000094157 8 1 -0.000868113 -0.001284830 0.000269714 9 1 0.000463387 -0.000880876 -0.001053785 10 1 0.000854976 -0.000296067 -0.000264221 11 1 -0.001088224 -0.000224637 -0.002246318 12 1 -0.000238411 -0.000056325 -0.000721757 13 1 0.001235065 0.000494889 0.002211505 14 1 -0.001858481 -0.001026269 -0.000263858 15 1 0.001189379 -0.000529278 0.000544862 16 1 0.001639483 0.000175817 0.000858783 ------------------------------------------------------------------- Cartesian Forces: Max 0.006947220 RMS 0.002594851 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010161336 RMS 0.002255077 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 12 13 14 15 16 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05244 0.00290 0.01450 0.01640 0.01932 Eigenvalues --- 0.02541 0.04015 0.04419 0.05227 0.05944 Eigenvalues --- 0.06343 0.06554 0.06660 0.07092 0.07287 Eigenvalues --- 0.07795 0.08274 0.08303 0.08785 0.09322 Eigenvalues --- 0.09941 0.10243 0.15016 0.15058 0.15920 Eigenvalues --- 0.19072 0.19245 0.30405 0.34437 0.34453 Eigenvalues --- 0.34457 0.34462 0.34463 0.34466 0.34537 Eigenvalues --- 0.34628 0.34748 0.37957 0.38680 0.39541 Eigenvalues --- 0.41531 0.511471000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 A14 A17 R10 1 0.66215 -0.41113 -0.14689 -0.14284 -0.14042 D18 R5 D36 D20 D35 1 -0.13966 -0.13675 -0.13435 0.13166 -0.11914 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05465 0.10253 -0.00062 -0.05244 2 R2 -0.47674 -0.41113 0.00145 0.00290 3 R3 0.00697 0.00115 0.00011 0.01450 4 R4 0.00571 0.00323 0.00081 0.01640 5 R5 -0.03693 -0.13675 0.00024 0.01932 6 R6 0.00201 -0.00830 0.00059 0.02541 7 R7 0.56798 0.66215 -0.00049 0.04015 8 R8 -0.00092 -0.00228 -0.00078 0.04419 9 R9 -0.00013 -0.00715 -0.00058 0.05227 10 R10 -0.04020 -0.14042 0.00022 0.05944 11 R11 -0.00025 -0.00830 0.00043 0.06343 12 R12 -0.00098 -0.00465 -0.00029 0.06554 13 R13 0.05044 0.10887 -0.00059 0.06660 14 R14 0.00196 -0.00776 -0.00083 0.07092 15 R15 0.00583 0.00119 0.00181 0.07287 16 R16 0.00691 0.00225 0.00018 0.07795 17 A1 0.07460 0.11050 -0.00109 0.08274 18 A2 0.00580 -0.03811 0.00075 0.08303 19 A3 0.00335 -0.02504 -0.00138 0.08785 20 A4 0.01791 0.02812 -0.00034 0.09322 21 A5 0.00410 0.02437 -0.00105 0.09941 22 A6 -0.06316 -0.02293 0.00099 0.10243 23 A7 0.01710 0.03679 0.00027 0.15016 24 A8 -0.01063 -0.02005 -0.00082 0.15058 25 A9 0.00261 -0.00690 0.00092 0.15920 26 A10 -0.13677 -0.08724 -0.00448 0.19072 27 A11 -0.04342 0.05219 -0.00202 0.19245 28 A12 -0.02705 0.04569 0.00548 0.30405 29 A13 -0.06544 0.00377 0.00136 0.34437 30 A14 0.03430 -0.14689 0.00076 0.34453 31 A15 0.17262 0.02390 0.00028 0.34457 32 A16 -0.12127 -0.08565 -0.00001 0.34462 33 A17 0.02635 -0.14284 -0.00006 0.34463 34 A18 -0.03618 0.01410 0.00017 0.34466 35 A19 0.01039 0.03565 0.00140 0.34537 36 A20 0.04069 0.04371 -0.00020 0.34628 37 A21 0.01822 0.02814 0.00178 0.34748 38 A22 0.00366 0.04156 0.00638 0.37957 39 A23 0.00902 -0.00608 -0.00347 0.38680 40 A24 -0.00427 -0.02864 0.00923 0.39541 41 A25 0.06417 0.09490 -0.00209 0.41531 42 A26 0.02827 0.04349 0.01505 0.51147 43 A27 0.04314 0.03483 0.000001000.00000 44 A28 -0.01688 -0.02789 0.000001000.00000 45 A29 -0.03603 -0.05001 0.000001000.00000 46 A30 -0.01906 -0.01384 0.000001000.00000 47 D1 0.10411 0.00734 0.000001000.00000 48 D2 0.07482 -0.02226 0.000001000.00000 49 D3 0.18340 0.10380 0.000001000.00000 50 D4 0.15412 0.07420 0.000001000.00000 51 D5 0.05500 -0.07733 0.000001000.00000 52 D6 0.02571 -0.10693 0.000001000.00000 53 D7 0.00625 0.00294 0.000001000.00000 54 D8 0.00536 0.00420 0.000001000.00000 55 D9 0.01293 0.00356 0.000001000.00000 56 D10 -0.03921 -0.01325 0.000001000.00000 57 D11 -0.04009 -0.01199 0.000001000.00000 58 D12 -0.03253 -0.01263 0.000001000.00000 59 D13 0.02258 0.00114 0.000001000.00000 60 D14 0.02170 0.00240 0.000001000.00000 61 D15 0.02926 0.00176 0.000001000.00000 62 D16 -0.00382 0.07409 0.000001000.00000 63 D17 0.19691 0.10469 0.000001000.00000 64 D18 -0.05569 -0.13966 0.000001000.00000 65 D19 0.02282 0.10106 0.000001000.00000 66 D20 0.22356 0.13166 0.000001000.00000 67 D21 -0.02904 -0.11270 0.000001000.00000 68 D22 0.01122 0.02830 0.000001000.00000 69 D23 0.00917 0.01033 0.000001000.00000 70 D24 0.02928 0.00815 0.000001000.00000 71 D25 -0.12698 0.05028 0.000001000.00000 72 D26 -0.12903 0.03231 0.000001000.00000 73 D27 -0.10892 0.03013 0.000001000.00000 74 D28 0.05173 0.03898 0.000001000.00000 75 D29 0.04969 0.02100 0.000001000.00000 76 D30 0.06979 0.01883 0.000001000.00000 77 D31 0.00818 -0.09679 0.000001000.00000 78 D32 -0.01726 -0.11200 0.000001000.00000 79 D33 0.04430 0.11010 0.000001000.00000 80 D34 0.01887 0.09489 0.000001000.00000 81 D35 -0.10337 -0.11914 0.000001000.00000 82 D36 -0.12881 -0.13435 0.000001000.00000 83 D37 -0.11072 -0.01650 0.000001000.00000 84 D38 -0.04353 0.08387 0.000001000.00000 85 D39 -0.19090 -0.10073 0.000001000.00000 86 D40 -0.08259 0.00325 0.000001000.00000 87 D41 -0.01541 0.10362 0.000001000.00000 88 D42 -0.16278 -0.08098 0.000001000.00000 RFO step: Lambda0=7.423564416D-06 Lambda=-1.71882912D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04246186 RMS(Int)= 0.00073895 Iteration 2 RMS(Cart)= 0.00092854 RMS(Int)= 0.00019820 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00019820 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59643 0.00785 0.00000 0.01573 0.01588 2.61231 R2 4.06264 -0.00201 0.00000 -0.01537 -0.01540 4.04725 R3 2.02637 0.00135 0.00000 0.00330 0.00330 2.02967 R4 2.02992 0.00020 0.00000 0.00030 0.00030 2.03022 R5 2.60114 0.00787 0.00000 0.01209 0.01198 2.61312 R6 2.03646 -0.00130 0.00000 -0.00299 -0.00299 2.03346 R7 4.06731 -0.00218 0.00000 -0.01420 -0.01419 4.05312 R8 2.02511 0.00239 0.00000 0.00529 0.00529 2.03040 R9 2.02792 0.00068 0.00000 0.00211 0.00211 2.03003 R10 2.59172 0.01016 0.00000 0.02085 0.02098 2.61271 R11 2.02939 0.00047 0.00000 0.00111 0.00111 2.03050 R12 2.02579 0.00146 0.00000 0.00369 0.00369 2.02948 R13 2.59707 0.00998 0.00000 0.01798 0.01783 2.61490 R14 2.03704 -0.00128 0.00000 -0.00326 -0.00326 2.03378 R15 2.02840 0.00031 0.00000 0.00130 0.00130 2.02969 R16 2.02712 0.00145 0.00000 0.00302 0.00302 2.03015 A1 1.80363 -0.00115 0.00000 -0.00040 -0.00078 1.80285 A2 2.09639 0.00117 0.00000 -0.00268 -0.00277 2.09362 A3 2.06331 -0.00024 0.00000 0.00644 0.00656 2.06987 A4 1.77395 -0.00106 0.00000 -0.01111 -0.01079 1.76316 A5 1.59093 0.00093 0.00000 0.00465 0.00456 1.59549 A6 2.00121 -0.00028 0.00000 0.00025 0.00024 2.00145 A7 2.10522 0.00496 0.00000 0.01974 0.01945 2.12466 A8 2.06351 -0.00253 0.00000 -0.01322 -0.01305 2.05046 A9 2.06119 -0.00225 0.00000 -0.01089 -0.01086 2.05033 A10 1.81619 -0.00115 0.00000 -0.00886 -0.00957 1.80663 A11 2.07675 0.00081 0.00000 0.00938 0.00946 2.08621 A12 2.08478 -0.00020 0.00000 -0.00659 -0.00673 2.07805 A13 1.78625 -0.00034 0.00000 -0.01639 -0.01617 1.77008 A14 1.58473 -0.00016 0.00000 0.00114 0.00144 1.58617 A15 1.99005 0.00027 0.00000 0.01014 0.01003 2.00008 A16 1.79893 -0.00167 0.00000 0.00102 0.00068 1.79961 A17 1.60232 0.00047 0.00000 -0.00631 -0.00640 1.59592 A18 1.76172 -0.00028 0.00000 -0.00193 -0.00158 1.76014 A19 2.06349 0.00046 0.00000 0.00880 0.00894 2.07243 A20 2.09316 0.00098 0.00000 -0.00025 -0.00032 2.09284 A21 2.00790 -0.00069 0.00000 -0.00502 -0.00506 2.00284 A22 2.11348 0.00437 0.00000 0.01352 0.01322 2.12670 A23 2.05531 -0.00183 0.00000 -0.00601 -0.00583 2.04948 A24 2.05928 -0.00238 0.00000 -0.01067 -0.01063 2.04865 A25 1.81297 -0.00171 0.00000 -0.00666 -0.00744 1.80553 A26 1.58173 0.00018 0.00000 0.00741 0.00775 1.58949 A27 1.78736 -0.00010 0.00000 -0.01598 -0.01567 1.77169 A28 2.08415 0.00013 0.00000 -0.00573 -0.00579 2.07836 A29 2.06894 0.00123 0.00000 0.01488 0.01504 2.08397 A30 2.00201 -0.00053 0.00000 -0.00169 -0.00176 2.00025 D1 1.17435 0.00063 0.00000 -0.02212 -0.02251 1.15184 D2 -1.61597 0.00056 0.00000 -0.00589 -0.00615 -1.62211 D3 3.13197 -0.00096 0.00000 -0.03770 -0.03793 3.09404 D4 0.34165 -0.00103 0.00000 -0.02147 -0.02157 0.32008 D5 -0.54776 0.00027 0.00000 -0.02945 -0.02957 -0.57732 D6 2.94511 0.00020 0.00000 -0.01322 -0.01321 2.93190 D7 -0.11010 0.00043 0.00000 0.06257 0.06240 -0.04770 D8 -2.21445 0.00052 0.00000 0.06742 0.06737 -2.14709 D9 2.05300 0.00103 0.00000 0.06920 0.06914 2.12214 D10 -2.29389 0.00008 0.00000 0.07055 0.07040 -2.22348 D11 1.88494 0.00016 0.00000 0.07540 0.07537 1.96032 D12 -0.13079 0.00067 0.00000 0.07717 0.07714 -0.05365 D13 1.97374 0.00027 0.00000 0.07053 0.07039 2.04413 D14 -0.13061 0.00035 0.00000 0.07538 0.07536 -0.05525 D15 -2.14635 0.00086 0.00000 0.07715 0.07713 -2.06921 D16 -1.07521 -0.00033 0.00000 -0.03144 -0.03153 -1.10674 D17 -3.04742 0.00050 0.00000 -0.00942 -0.00926 -3.05669 D18 0.65415 -0.00129 0.00000 -0.03776 -0.03786 0.61629 D19 1.71556 -0.00031 0.00000 -0.04812 -0.04832 1.66724 D20 -0.25665 0.00051 0.00000 -0.02609 -0.02605 -0.28270 D21 -2.83826 -0.00128 0.00000 -0.05444 -0.05465 -2.89292 D22 -0.10367 0.00005 0.00000 0.05766 0.05744 -0.04623 D23 1.98283 0.00038 0.00000 0.06519 0.06503 2.04786 D24 -2.27679 -0.00026 0.00000 0.05833 0.05818 -2.21860 D25 2.06907 0.00030 0.00000 0.05684 0.05677 2.12584 D26 -2.12761 0.00063 0.00000 0.06437 0.06436 -2.06326 D27 -0.10405 -0.00001 0.00000 0.05752 0.05751 -0.04653 D28 -2.21009 0.00050 0.00000 0.06566 0.06558 -2.14451 D29 -0.12359 0.00083 0.00000 0.07319 0.07316 -0.05042 D30 1.89998 0.00019 0.00000 0.06634 0.06632 1.96630 D31 1.17573 0.00033 0.00000 -0.02326 -0.02367 1.15206 D32 -1.60830 0.00038 0.00000 -0.01107 -0.01132 -1.61962 D33 -0.55715 0.00060 0.00000 -0.01925 -0.01938 -0.57653 D34 2.94200 0.00065 0.00000 -0.00706 -0.00703 2.93498 D35 3.11314 -0.00073 0.00000 -0.02506 -0.02532 3.08782 D36 0.32911 -0.00068 0.00000 -0.01287 -0.01296 0.31615 D37 -1.07762 -0.00008 0.00000 -0.03044 -0.03049 -1.10812 D38 0.64596 -0.00086 0.00000 -0.02755 -0.02767 0.61830 D39 -3.04504 0.00061 0.00000 -0.01336 -0.01318 -3.05822 D40 1.70562 -0.00001 0.00000 -0.04172 -0.04190 1.66372 D41 -2.85398 -0.00079 0.00000 -0.03884 -0.03907 -2.89305 D42 -0.26180 0.00068 0.00000 -0.02464 -0.02458 -0.28638 Item Value Threshold Converged? Maximum Force 0.010161 0.000450 NO RMS Force 0.002255 0.000300 NO Maximum Displacement 0.129909 0.001800 NO RMS Displacement 0.042525 0.001200 NO Predicted change in Energy=-9.478153D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.950487 0.688166 -2.470294 2 6 0 0.051910 1.188431 -1.660421 3 6 0 0.672128 0.406303 -0.703476 4 6 0 -0.915740 -0.076657 0.655076 5 6 0 -1.994736 0.613383 0.134356 6 6 0 -2.543241 0.291418 -1.094558 7 1 0 -1.442996 1.332710 -3.174274 8 1 0 0.106984 2.256389 -1.540651 9 1 0 -2.181958 1.602027 0.516192 10 1 0 -2.575845 -0.738367 -1.398037 11 1 0 -3.330822 0.901425 -1.496729 12 1 0 -0.908772 -0.345177 -2.761300 13 1 0 1.391229 0.851232 -0.040632 14 1 0 0.836717 -0.635464 -0.907528 15 1 0 -0.819126 -1.124566 0.438082 16 1 0 -0.483433 0.230946 1.588818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382374 0.000000 3 C 2.415362 1.382801 0.000000 4 C 3.217778 2.810396 2.144817 0.000000 5 C 2.807178 2.782205 2.803036 1.382584 0.000000 6 C 2.141710 2.803505 3.241102 2.417738 1.383744 7 H 1.074053 2.132442 3.381837 4.114394 3.430580 8 H 2.107559 1.076063 2.107858 3.363077 3.149975 9 H 3.357195 3.146247 3.326132 2.107268 1.076229 10 H 2.413818 3.269020 3.513121 2.721964 2.124416 11 H 2.580563 3.398830 4.110719 3.379281 2.128035 12 H 1.074347 2.118206 2.701593 3.426919 3.237742 13 H 3.378384 2.128660 1.074444 2.582071 3.398816 14 H 2.718148 2.123526 1.074246 2.413525 3.265313 15 H 3.429562 3.242279 2.422923 1.074492 2.120088 16 H 4.111396 3.429421 2.573069 1.073957 2.132078 6 7 8 9 10 6 C 0.000000 7 H 2.572945 0.000000 8 H 3.329234 2.433998 0.000000 9 H 2.107780 3.773345 3.146116 0.000000 10 H 1.074067 2.954272 4.023242 3.049076 0.000000 11 H 1.074307 2.562040 3.695453 2.421278 1.807940 12 H 2.419663 1.808659 3.047932 4.019273 2.189113 13 H 4.111472 4.252571 2.423594 3.693428 4.484088 14 H 3.509730 3.769474 3.048962 4.018176 3.449169 15 H 2.706763 4.413222 4.025409 3.049216 2.570320 16 H 3.383337 4.982137 3.774200 2.432155 3.773468 11 12 13 14 15 11 H 0.000000 12 H 3.003245 0.000000 13 H 4.941711 3.758115 0.000000 14 H 4.480800 2.562707 1.808109 0.000000 15 H 3.762546 3.294165 3.003101 2.188996 0.000000 16 H 4.251797 4.408668 2.560121 2.953846 1.809502 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 -1.038772 -1.227075 -0.200251 2 6 0 -1.391046 -0.039557 0.413477 3 6 0 -1.102991 1.187032 -0.156298 4 6 0 1.040987 1.228266 -0.199847 5 6 0 1.390037 0.039477 0.413736 6 6 0 1.102126 -1.188299 -0.155844 7 1 0 -1.237369 -2.162765 0.288251 8 1 0 -1.574516 -0.063755 1.473507 9 1 0 1.569041 0.063108 1.474710 10 1 0 1.146231 -1.291466 -1.224035 11 1 0 1.321545 -2.087321 0.389820 12 1 0 -1.042232 -1.271916 -1.273656 13 1 0 -1.322070 2.087819 0.386857 14 1 0 -1.143172 1.288340 -1.225001 15 1 0 1.045259 1.276398 -1.273252 16 1 0 1.235238 2.162496 0.292965 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5246056 3.7505825 2.3742121 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.6097474051 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.52D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Chair+Boat Transition Structures\Exercise (e)\QST2_Trial2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 -0.000005 -0.000552 0.005585 Ang= -0.64 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=4724519. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602702757 A.U. after 12 cycles NFock= 12 Conv=0.62D-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 0.000461941 -0.000194254 0.001001200 2 6 0.000314411 -0.000973534 0.000160781 3 6 -0.000548534 0.000435843 -0.000768366 4 6 -0.001722051 0.000871599 -0.001258175 5 6 0.000557024 -0.001327244 -0.000099004 6 6 0.001230557 0.000415746 0.000760500 7 1 -0.000001288 0.000244693 0.000512071 8 1 -0.000154016 0.000187864 0.000081362 9 1 0.000133772 0.000088410 0.000068720 10 1 0.000230352 -0.000094169 0.000229630 11 1 0.000119628 -0.000193375 0.000065614 12 1 0.000095713 0.000100884 -0.000396345 13 1 -0.000192202 -0.000099902 -0.000290542 14 1 -0.000284507 0.000128003 -0.000174272 15 1 -0.000140901 0.000104250 0.000330563 16 1 -0.000099899 0.000305185 -0.000223736 ------------------------------------------------------------------- Cartesian Forces: Max 0.001722051 RMS 0.000547342 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002499402 RMS 0.000423237 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 10 11 12 13 14 15 16 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 --- -0.05243 0.00039 0.01459 0.01608 0.01943 Eigenvalues --- 0.02510 0.03985 0.04421 0.05242 0.05967 Eigenvalues --- 0.06314 0.06523 0.06620 0.07078 0.07272 Eigenvalues --- 0.07825 0.08288 0.08311 0.08797 0.09295 Eigenvalues --- 0.09877 0.10195 0.14983 0.15028 0.15838 Eigenvalues --- 0.19063 0.19292 0.30445 0.34440 0.34456 Eigenvalues --- 0.34457 0.34462 0.34463 0.34466 0.34538 Eigenvalues --- 0.34628 0.34756 0.38036 0.38757 0.39637 Eigenvalues --- 0.41570 0.514291000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 A14 A17 R10 1 0.66100 -0.40975 -0.14811 -0.14331 -0.14277 D18 R5 D36 D20 D35 1 -0.14149 -0.13895 -0.13370 0.12811 -0.12060 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05379 0.10031 0.00044 -0.05243 2 R2 -0.47667 -0.40975 0.00089 0.00039 3 R3 0.00667 0.00102 0.00001 0.01459 4 R4 0.00564 0.00312 -0.00006 0.01608 5 R5 -0.03734 -0.13895 0.00001 0.01943 6 R6 0.00220 -0.00842 0.00017 0.02510 7 R7 0.56877 0.66100 -0.00011 0.03985 8 R8 -0.00136 -0.00268 0.00013 0.04421 9 R9 -0.00033 -0.00731 -0.00015 0.05242 10 R10 -0.04211 -0.14277 0.00016 0.05967 11 R11 -0.00037 -0.00858 -0.00003 0.06314 12 R12 -0.00129 -0.00473 -0.00030 0.06523 13 R13 0.04822 0.10691 -0.00023 0.06620 14 R14 0.00218 -0.00807 -0.00019 0.07078 15 R15 0.00568 0.00123 -0.00009 0.07272 16 R16 0.00664 0.00198 0.00001 0.07825 17 A1 0.07530 0.11026 0.00004 0.08288 18 A2 0.00751 -0.03790 -0.00004 0.08311 19 A3 0.00178 -0.02460 0.00019 0.08797 20 A4 0.01931 0.02867 0.00016 0.09295 21 A5 0.00264 0.02420 -0.00008 0.09877 22 A6 -0.06283 -0.02224 0.00003 0.10195 23 A7 0.01284 0.03497 -0.00009 0.14983 24 A8 -0.00773 -0.01967 0.00002 0.15028 25 A9 0.00460 -0.00591 0.00013 0.15838 26 A10 -0.13564 -0.08714 -0.00032 0.19063 27 A11 -0.04657 0.05179 -0.00006 0.19292 28 A12 -0.02863 0.04220 -0.00111 0.30445 29 A13 -0.06635 0.00456 -0.00013 0.34440 30 A14 0.03407 -0.14811 -0.00022 0.34456 31 A15 0.17214 0.02185 -0.00005 0.34457 32 A16 -0.11947 -0.08322 0.00008 0.34462 33 A17 0.02668 -0.14331 -0.00004 0.34463 34 A18 -0.03656 0.01573 0.00000 0.34466 35 A19 0.01015 0.03623 -0.00003 0.34538 36 A20 0.03917 0.04107 -0.00007 0.34628 37 A21 0.01828 0.02712 -0.00033 0.34756 38 A22 0.00574 0.04386 -0.00118 0.38036 39 A23 0.00775 -0.00759 0.00097 0.38757 40 A24 -0.00473 -0.02976 0.00163 0.39637 41 A25 0.06429 0.09565 0.00051 0.41570 42 A26 0.02690 0.04320 -0.00276 0.51429 43 A27 0.04465 0.03403 0.000001000.00000 44 A28 -0.01504 -0.02717 0.000001000.00000 45 A29 -0.03673 -0.04922 0.000001000.00000 46 A30 -0.01833 -0.01266 0.000001000.00000 47 D1 0.10460 0.00219 0.000001000.00000 48 D2 0.07409 -0.02481 0.000001000.00000 49 D3 0.18582 0.09823 0.000001000.00000 50 D4 0.15530 0.07123 0.000001000.00000 51 D5 0.05649 -0.08348 0.000001000.00000 52 D6 0.02597 -0.11048 0.000001000.00000 53 D7 0.00337 0.01084 0.000001000.00000 54 D8 0.00092 0.01125 0.000001000.00000 55 D9 0.00820 0.01014 0.000001000.00000 56 D10 -0.04319 -0.00360 0.000001000.00000 57 D11 -0.04565 -0.00319 0.000001000.00000 58 D12 -0.03836 -0.00429 0.000001000.00000 59 D13 0.01834 0.01027 0.000001000.00000 60 D14 0.01588 0.01068 0.000001000.00000 61 D15 0.02317 0.00957 0.000001000.00000 62 D16 -0.00279 0.07315 0.000001000.00000 63 D17 0.19822 0.10387 0.000001000.00000 64 D18 -0.05290 -0.14149 0.000001000.00000 65 D19 0.02526 0.09740 0.000001000.00000 66 D20 0.22627 0.12811 0.000001000.00000 67 D21 -0.02486 -0.11724 0.000001000.00000 68 D22 0.00398 0.03050 0.000001000.00000 69 D23 0.00258 0.01397 0.000001000.00000 70 D24 0.02294 0.01149 0.000001000.00000 71 D25 -0.13168 0.05409 0.000001000.00000 72 D26 -0.13309 0.03756 0.000001000.00000 73 D27 -0.11273 0.03508 0.000001000.00000 74 D28 0.04539 0.04286 0.000001000.00000 75 D29 0.04399 0.02633 0.000001000.00000 76 D30 0.06435 0.02385 0.000001000.00000 77 D31 0.00924 -0.10081 0.000001000.00000 78 D32 -0.01648 -0.11391 0.000001000.00000 79 D33 0.04510 0.10666 0.000001000.00000 80 D34 0.01938 0.09356 0.000001000.00000 81 D35 -0.10213 -0.12060 0.000001000.00000 82 D36 -0.12784 -0.13370 0.000001000.00000 83 D37 -0.10594 -0.01357 0.000001000.00000 84 D38 -0.04026 0.08635 0.000001000.00000 85 D39 -0.18895 -0.09936 0.000001000.00000 86 D40 -0.07773 0.00397 0.000001000.00000 87 D41 -0.01205 0.10389 0.000001000.00000 88 D42 -0.16074 -0.08182 0.000001000.00000 RFO step: Lambda0=3.746511699D-06 Lambda=-7.39584807D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09993672 RMS(Int)= 0.00410746 Iteration 2 RMS(Cart)= 0.00522836 RMS(Int)= 0.00114945 Iteration 3 RMS(Cart)= 0.00000649 RMS(Int)= 0.00114943 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00114943 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61231 -0.00131 0.00000 -0.01298 -0.01297 2.59934 R2 4.04725 -0.00045 0.00000 -0.03339 -0.03335 4.01389 R3 2.02967 -0.00019 0.00000 -0.00116 -0.00116 2.02851 R4 2.03022 0.00001 0.00000 -0.00023 -0.00023 2.02999 R5 2.61312 -0.00163 0.00000 -0.00895 -0.00903 2.60409 R6 2.03346 0.00019 0.00000 0.00262 0.00262 2.03609 R7 4.05312 0.00010 0.00000 -0.07515 -0.07517 3.97794 R8 2.03040 -0.00035 0.00000 -0.00454 -0.00454 2.02587 R9 2.03003 -0.00013 0.00000 -0.00064 -0.00064 2.02939 R10 2.61271 -0.00250 0.00000 -0.01249 -0.01244 2.60026 R11 2.03050 -0.00018 0.00000 -0.00201 -0.00201 2.02849 R12 2.02948 -0.00015 0.00000 -0.00030 -0.00030 2.02918 R13 2.61490 -0.00160 0.00000 -0.02407 -0.02407 2.59082 R14 2.03378 0.00008 0.00000 0.00067 0.00067 2.03445 R15 2.02969 0.00002 0.00000 0.00163 0.00163 2.03132 R16 2.03015 -0.00022 0.00000 -0.00302 -0.00302 2.02712 A1 1.80285 0.00003 0.00000 0.00810 0.00385 1.80670 A2 2.09362 -0.00009 0.00000 -0.02156 -0.02101 2.07261 A3 2.06987 0.00000 0.00000 0.01631 0.01675 2.08662 A4 1.76316 -0.00016 0.00000 0.00262 0.00460 1.76775 A5 1.59549 0.00021 0.00000 0.00143 0.00243 1.59792 A6 2.00145 0.00005 0.00000 0.00007 -0.00024 2.00121 A7 2.12466 -0.00054 0.00000 -0.00750 -0.00940 2.11527 A8 2.05046 0.00024 0.00000 -0.00023 0.00023 2.05070 A9 2.05033 0.00023 0.00000 -0.00107 -0.00043 2.04990 A10 1.80663 -0.00006 0.00000 -0.00165 -0.00532 1.80130 A11 2.08621 -0.00009 0.00000 -0.00240 -0.00201 2.08420 A12 2.07805 -0.00003 0.00000 -0.01508 -0.01497 2.06308 A13 1.77008 -0.00001 0.00000 -0.01893 -0.01687 1.75321 A14 1.58617 0.00011 0.00000 0.04271 0.04339 1.62957 A15 2.00008 0.00011 0.00000 0.00725 0.00709 2.00717 A16 1.79961 0.00024 0.00000 0.02617 0.02247 1.82208 A17 1.59592 0.00008 0.00000 0.01215 0.01274 1.60866 A18 1.76014 -0.00013 0.00000 0.01209 0.01431 1.77444 A19 2.07243 -0.00005 0.00000 0.00042 0.00012 2.07255 A20 2.09284 -0.00011 0.00000 -0.01911 -0.01889 2.07396 A21 2.00284 0.00007 0.00000 -0.00643 -0.00709 1.99575 A22 2.12670 -0.00051 0.00000 -0.01868 -0.02123 2.10547 A23 2.04948 0.00017 0.00000 0.00337 0.00445 2.05393 A24 2.04865 0.00030 0.00000 0.00982 0.01072 2.05938 A25 1.80553 0.00025 0.00000 0.00179 -0.00222 1.80332 A26 1.58949 0.00003 0.00000 0.01789 0.01901 1.60850 A27 1.77169 -0.00018 0.00000 -0.02344 -0.02151 1.75018 A28 2.07836 -0.00006 0.00000 -0.01607 -0.01600 2.06236 A29 2.08397 -0.00010 0.00000 0.01377 0.01457 2.09854 A30 2.00025 0.00010 0.00000 0.00381 0.00364 2.00389 D1 1.15184 -0.00002 0.00000 -0.07886 -0.07991 1.07193 D2 -1.62211 0.00010 0.00000 -0.05173 -0.05179 -1.67391 D3 3.09404 -0.00024 0.00000 -0.08014 -0.08149 3.01255 D4 0.32008 -0.00012 0.00000 -0.05301 -0.05337 0.26671 D5 -0.57732 -0.00029 0.00000 -0.09065 -0.09072 -0.66804 D6 2.93190 -0.00017 0.00000 -0.06352 -0.06260 2.86931 D7 -0.04770 0.00009 0.00000 0.15922 0.15883 0.11113 D8 -2.14709 0.00010 0.00000 0.17051 0.17034 -1.97674 D9 2.12214 0.00001 0.00000 0.16515 0.16495 2.28708 D10 -2.22348 0.00024 0.00000 0.17864 0.17852 -2.04496 D11 1.96032 0.00025 0.00000 0.18993 0.19004 2.15036 D12 -0.05365 0.00016 0.00000 0.18457 0.18465 0.13100 D13 2.04413 0.00016 0.00000 0.17794 0.17765 2.22178 D14 -0.05525 0.00017 0.00000 0.18922 0.18916 0.13391 D15 -2.06921 0.00008 0.00000 0.18386 0.18377 -1.88545 D16 -1.10674 -0.00013 0.00000 -0.07111 -0.06936 -1.17610 D17 -3.05669 -0.00002 0.00000 -0.04517 -0.04376 -3.10044 D18 0.61629 -0.00005 0.00000 -0.02621 -0.02602 0.59027 D19 1.66724 -0.00025 0.00000 -0.09807 -0.09733 1.56991 D20 -0.28270 -0.00014 0.00000 -0.07213 -0.07173 -0.35443 D21 -2.89292 -0.00016 0.00000 -0.05317 -0.05399 -2.94691 D22 -0.04623 0.00012 0.00000 0.14916 0.14924 0.10301 D23 2.04786 0.00013 0.00000 0.15731 0.15723 2.20509 D24 -2.21860 0.00020 0.00000 0.15489 0.15480 -2.06380 D25 2.12584 -0.00002 0.00000 0.13768 0.13787 2.26371 D26 -2.06326 0.00000 0.00000 0.14584 0.14587 -1.91739 D27 -0.04653 0.00007 0.00000 0.14342 0.14344 0.09690 D28 -2.14451 0.00012 0.00000 0.15284 0.15297 -1.99154 D29 -0.05042 0.00013 0.00000 0.16100 0.16097 0.11054 D30 1.96630 0.00020 0.00000 0.15858 0.15854 2.12484 D31 1.15206 -0.00004 0.00000 -0.07536 -0.07677 1.07528 D32 -1.61962 0.00002 0.00000 -0.06092 -0.06142 -1.68104 D33 -0.57653 -0.00027 0.00000 -0.10540 -0.10547 -0.68200 D34 2.93498 -0.00020 0.00000 -0.09096 -0.09011 2.84487 D35 3.08782 -0.00009 0.00000 -0.05082 -0.05234 3.03548 D36 0.31615 -0.00003 0.00000 -0.03638 -0.03699 0.27916 D37 -1.10812 -0.00015 0.00000 -0.06652 -0.06542 -1.17354 D38 0.61830 0.00003 0.00000 -0.04943 -0.04947 0.56882 D39 -3.05822 -0.00006 0.00000 -0.04522 -0.04397 -3.10219 D40 1.66372 -0.00024 0.00000 -0.08224 -0.08211 1.58161 D41 -2.89305 -0.00006 0.00000 -0.06516 -0.06617 -2.95921 D42 -0.28638 -0.00015 0.00000 -0.06095 -0.06066 -0.34704 Item Value Threshold Converged? Maximum Force 0.002499 0.000450 NO RMS Force 0.000423 0.000300 NO Maximum Displacement 0.310443 0.001800 NO RMS Displacement 0.099684 0.001200 NO Predicted change in Energy=-5.675043D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.960965 0.754093 -2.460560 2 6 0 0.059803 1.178960 -1.642302 3 6 0 0.638779 0.330173 -0.723988 4 6 0 -0.907901 -0.003571 0.664382 5 6 0 -2.002330 0.623680 0.114690 6 6 0 -2.501286 0.223055 -1.097825 7 1 0 -1.464181 1.475802 -3.075524 8 1 0 0.145608 2.237910 -1.462961 9 1 0 -2.226105 1.622578 0.448102 10 1 0 -2.428384 -0.817428 -1.357730 11 1 0 -3.332251 0.739739 -1.537409 12 1 0 -0.936269 -0.240518 -2.865645 13 1 0 1.406382 0.701761 -0.074385 14 1 0 0.722336 -0.710241 -0.976643 15 1 0 -0.820591 -1.069016 0.567145 16 1 0 -0.480832 0.395226 1.565279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375509 0.000000 3 C 2.398869 1.378025 0.000000 4 C 3.215918 2.766879 2.105036 0.000000 5 C 2.780893 2.765457 2.786572 1.376001 0.000000 6 C 2.124062 2.787362 3.164054 2.386547 1.371004 7 H 1.073439 2.113000 3.356282 4.060158 3.345622 8 H 2.102717 1.077451 2.104462 3.264920 3.115824 9 H 3.288641 3.129212 3.354351 2.104471 1.076586 10 H 2.416450 3.202752 3.335582 2.657662 2.103886 11 H 2.544683 3.421980 4.074123 3.358253 2.124050 12 H 1.074223 2.122179 2.719037 3.538084 3.281116 13 H 3.361681 2.121168 1.072043 2.529659 3.414844 14 H 2.679512 2.109770 1.073908 2.418681 3.223997 15 H 3.537008 3.272636 2.398857 1.073430 2.113396 16 H 4.070220 3.345908 2.549216 1.073798 2.114557 6 7 8 9 10 6 C 0.000000 7 H 2.560518 0.000000 8 H 3.346492 2.402621 0.000000 9 H 2.103397 3.608048 3.107381 0.000000 10 H 1.074928 3.023145 3.996448 3.042298 0.000000 11 H 1.072706 2.529283 3.787553 2.438281 1.809428 12 H 2.406110 1.807898 3.046405 4.014440 2.198418 13 H 4.067734 4.224465 2.424345 3.783631 4.319761 14 H 3.358193 3.736969 3.043142 4.020603 3.175492 15 H 2.695609 4.489915 3.998829 3.038803 2.520602 16 H 3.347237 4.865354 3.599743 2.408414 3.715840 11 12 13 14 15 11 H 0.000000 12 H 2.909613 0.000000 13 H 4.959488 3.763912 0.000000 14 H 4.342415 2.557330 1.809900 0.000000 15 H 3.742883 3.533247 2.916611 2.211928 0.000000 16 H 4.227995 4.499409 2.518738 3.021761 1.804359 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 -1.131997 -1.150248 -0.128904 2 6 0 -1.378657 0.089317 0.413922 3 6 0 -0.980378 1.241768 -0.228092 4 6 0 1.120176 1.145366 -0.130333 5 6 0 1.380933 -0.090714 0.415092 6 6 0 0.987995 -1.235477 -0.228933 7 1 0 -1.349912 -2.023053 0.456755 8 1 0 -1.538588 0.143494 1.478060 9 1 0 1.555610 -0.142421 1.476154 10 1 0 0.977896 -1.234942 -1.303814 11 1 0 1.162352 -2.194384 0.219169 12 1 0 -1.216909 -1.290193 -1.190583 13 1 0 -1.153413 2.191203 0.238715 14 1 0 -0.993017 1.254887 -1.301845 15 1 0 1.216114 1.271884 -1.191955 16 1 0 1.351430 2.023455 0.442836 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5942512 3.8141018 2.4230734 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 230.1880783538 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.32D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Chair+Boat Transition Structures\Exercise (e)\QST2_Trial2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999209 -0.000054 -0.000972 0.039754 Ang= -4.56 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=4724561. 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) = -231.601947657 A.U. after 12 cycles NFock= 12 Conv=0.65D-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 -0.000882805 0.001662547 -0.006024085 2 6 -0.000192671 0.003966145 -0.001249895 3 6 0.002341172 -0.001501195 0.004025076 4 6 0.008575898 -0.003391068 0.006467960 5 6 -0.003995535 0.005546503 0.000860562 6 6 -0.007374127 -0.002670207 -0.003412416 7 1 -0.000433260 -0.000475886 -0.001627627 8 1 0.000142527 -0.000726150 -0.000123551 9 1 -0.000367242 -0.000114130 -0.000468782 10 1 -0.000442754 0.000315469 -0.000899681 11 1 -0.000494167 0.000616865 -0.000700257 12 1 -0.000455064 -0.000399640 0.001284971 13 1 0.001443549 -0.000358834 0.001139997 14 1 0.000620416 -0.000875563 0.000743068 15 1 0.000987732 -0.000785730 -0.000962639 16 1 0.000526331 -0.000809127 0.000947298 ------------------------------------------------------------------- Cartesian Forces: Max 0.008575898 RMS 0.002686369 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012463286 RMS 0.002089184 Search for a saddle point. Step number 21 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 11 12 13 14 17 18 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 --- -0.05295 0.00294 0.01452 0.01615 0.01967 Eigenvalues --- 0.02509 0.04048 0.04409 0.05326 0.05982 Eigenvalues --- 0.06274 0.06568 0.06612 0.07269 0.07315 Eigenvalues --- 0.07885 0.08284 0.08332 0.08816 0.09180 Eigenvalues --- 0.09889 0.10274 0.14847 0.14900 0.15961 Eigenvalues --- 0.19112 0.20235 0.30676 0.34438 0.34457 Eigenvalues --- 0.34461 0.34463 0.34466 0.34470 0.34575 Eigenvalues --- 0.34629 0.34785 0.38235 0.38827 0.39804 Eigenvalues --- 0.41493 0.519421000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 A14 D18 A17 1 0.67344 -0.38909 -0.15307 -0.14457 -0.14451 R10 R5 D20 D36 D21 1 -0.14071 -0.13905 0.13082 -0.12595 -0.12276 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05514 0.10028 -0.00228 -0.05295 2 R2 -0.47647 -0.38909 -0.00160 0.00294 3 R3 0.00634 0.00110 0.00015 0.01452 4 R4 0.00526 0.00308 0.00049 0.01615 5 R5 -0.03643 -0.13905 -0.00010 0.01967 6 R6 0.00172 -0.00851 -0.00063 0.02509 7 R7 0.56267 0.67344 0.00059 0.04048 8 R8 -0.00141 -0.00255 0.00047 0.04409 9 R9 -0.00064 -0.00759 0.00038 0.05326 10 R10 -0.04276 -0.14071 -0.00035 0.05982 11 R11 -0.00058 -0.00838 0.00015 0.06274 12 R12 -0.00162 -0.00483 -0.00008 0.06568 13 R13 0.04717 0.10969 0.00102 0.06612 14 R14 0.00183 -0.00788 0.00015 0.07269 15 R15 0.00518 0.00113 0.00086 0.07315 16 R16 0.00643 0.00234 0.00010 0.07885 17 A1 0.07921 0.10581 -0.00037 0.08284 18 A2 0.00931 -0.03437 0.00026 0.08332 19 A3 -0.00250 -0.02822 -0.00117 0.08816 20 A4 0.01870 0.02688 -0.00098 0.09180 21 A5 -0.00088 0.02961 -0.00002 0.09889 22 A6 -0.06122 -0.02316 0.00026 0.10274 23 A7 0.00488 0.02675 0.00034 0.14847 24 A8 -0.00330 -0.01575 -0.00019 0.14900 25 A9 0.00832 -0.00187 -0.00048 0.15961 26 A10 -0.13255 -0.08958 0.00051 0.19112 27 A11 -0.04950 0.05328 0.00156 0.20235 28 A12 -0.02802 0.04433 0.00590 0.30676 29 A13 -0.06903 0.00242 0.00065 0.34438 30 A14 0.02856 -0.15307 0.00014 0.34457 31 A15 0.17900 0.02785 0.00028 0.34461 32 A16 -0.11526 -0.08597 0.00002 0.34463 33 A17 0.01991 -0.14451 0.00033 0.34466 34 A18 -0.03738 0.01226 0.00088 0.34470 35 A19 0.01554 0.04408 0.00010 0.34575 36 A20 0.04015 0.04369 -0.00023 0.34629 37 A21 0.02030 0.03176 0.00159 0.34785 38 A22 0.01460 0.04908 0.00355 0.38235 39 A23 0.00346 -0.00871 -0.00343 0.38827 40 A24 -0.00969 -0.03311 -0.01015 0.39804 41 A25 0.06690 0.09363 -0.00234 0.41493 42 A26 0.02261 0.04878 0.01399 0.51942 43 A27 0.04514 0.03417 0.000001000.00000 44 A28 -0.01159 -0.02326 0.000001000.00000 45 A29 -0.03886 -0.05214 0.000001000.00000 46 A30 -0.01855 -0.01441 0.000001000.00000 47 D1 0.10356 0.01522 0.000001000.00000 48 D2 0.07395 -0.00961 0.000001000.00000 49 D3 0.18500 0.10434 0.000001000.00000 50 D4 0.15539 0.07950 0.000001000.00000 51 D5 0.05666 -0.07587 0.000001000.00000 52 D6 0.02705 -0.10071 0.000001000.00000 53 D7 -0.00187 0.00829 0.000001000.00000 54 D8 -0.00834 0.00154 0.000001000.00000 55 D9 -0.00013 0.00119 0.000001000.00000 56 D10 -0.05158 -0.00729 0.000001000.00000 57 D11 -0.05805 -0.01404 0.000001000.00000 58 D12 -0.04984 -0.01439 0.000001000.00000 59 D13 0.00918 0.00621 0.000001000.00000 60 D14 0.00271 -0.00054 0.000001000.00000 61 D15 0.01092 -0.00089 0.000001000.00000 62 D16 0.00874 0.07482 0.000001000.00000 63 D17 0.20789 0.10902 0.000001000.00000 64 D18 -0.04570 -0.14457 0.000001000.00000 65 D19 0.03581 0.09663 0.000001000.00000 66 D20 0.23496 0.13082 0.000001000.00000 67 D21 -0.01863 -0.12276 0.000001000.00000 68 D22 -0.01327 0.01414 0.000001000.00000 69 D23 -0.01302 -0.00254 0.000001000.00000 70 D24 0.00758 -0.00372 0.000001000.00000 71 D25 -0.14573 0.03949 0.000001000.00000 72 D26 -0.14549 0.02282 0.000001000.00000 73 D27 -0.12488 0.02164 0.000001000.00000 74 D28 0.03434 0.03263 0.000001000.00000 75 D29 0.03458 0.01595 0.000001000.00000 76 D30 0.05519 0.01477 0.000001000.00000 77 D31 0.00332 -0.08995 0.000001000.00000 78 D32 -0.01844 -0.10304 0.000001000.00000 79 D33 0.04373 0.11918 0.000001000.00000 80 D34 0.02198 0.10609 0.000001000.00000 81 D35 -0.10381 -0.11286 0.000001000.00000 82 D36 -0.12557 -0.12595 0.000001000.00000 83 D37 -0.09255 -0.01134 0.000001000.00000 84 D38 -0.03058 0.09330 0.000001000.00000 85 D39 -0.17823 -0.09605 0.000001000.00000 86 D40 -0.06789 0.00710 0.000001000.00000 87 D41 -0.00592 0.11174 0.000001000.00000 88 D42 -0.15357 -0.07761 0.000001000.00000 RFO step: Lambda0=9.797747455D-05 Lambda=-1.52892214D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04661665 RMS(Int)= 0.00089916 Iteration 2 RMS(Cart)= 0.00112197 RMS(Int)= 0.00023864 Iteration 3 RMS(Cart)= 0.00000043 RMS(Int)= 0.00023864 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59934 0.00628 0.00000 0.01311 0.01309 2.61242 R2 4.01389 0.00348 0.00000 0.02021 0.02023 4.03413 R3 2.02851 0.00082 0.00000 0.00127 0.00127 2.02977 R4 2.02999 -0.00012 0.00000 -0.00003 -0.00003 2.02996 R5 2.60409 0.00783 0.00000 0.00821 0.00823 2.61232 R6 2.03609 -0.00072 0.00000 -0.00147 -0.00147 2.03462 R7 3.97794 -0.00014 0.00000 0.05183 0.05181 4.02975 R8 2.02587 0.00160 0.00000 0.00370 0.00370 2.02956 R9 2.02939 0.00072 0.00000 0.00098 0.00098 2.03037 R10 2.60026 0.01246 0.00000 0.01507 0.01505 2.61531 R11 2.02849 0.00095 0.00000 0.00176 0.00176 2.03025 R12 2.02918 0.00070 0.00000 0.00064 0.00064 2.02983 R13 2.59082 0.00817 0.00000 0.02056 0.02060 2.61143 R14 2.03445 -0.00017 0.00000 0.00012 0.00012 2.03457 R15 2.03132 -0.00012 0.00000 -0.00093 -0.00093 2.03038 R16 2.02712 0.00097 0.00000 0.00233 0.00233 2.02945 A1 1.80670 -0.00008 0.00000 0.00111 0.00019 1.80689 A2 2.07261 0.00040 0.00000 0.01108 0.01121 2.08382 A3 2.08662 0.00004 0.00000 -0.00911 -0.00903 2.07760 A4 1.76775 0.00051 0.00000 0.00001 0.00035 1.76810 A5 1.59792 -0.00099 0.00000 -0.00443 -0.00417 1.59375 A6 2.00121 -0.00019 0.00000 -0.00098 -0.00104 2.00017 A7 2.11527 0.00298 0.00000 0.00871 0.00838 2.12365 A8 2.05070 -0.00135 0.00000 -0.00096 -0.00095 2.04974 A9 2.04990 -0.00142 0.00000 -0.00132 -0.00124 2.04866 A10 1.80130 0.00038 0.00000 0.00248 0.00178 1.80309 A11 2.08420 0.00056 0.00000 0.00352 0.00352 2.08772 A12 2.06308 0.00011 0.00000 0.00848 0.00852 2.07160 A13 1.75321 -0.00002 0.00000 0.00500 0.00545 1.75865 A14 1.62957 -0.00060 0.00000 -0.02533 -0.02525 1.60432 A15 2.00717 -0.00060 0.00000 -0.00324 -0.00334 2.00383 A16 1.82208 -0.00105 0.00000 -0.01274 -0.01348 1.80860 A17 1.60866 -0.00054 0.00000 -0.01250 -0.01233 1.59633 A18 1.77444 0.00057 0.00000 -0.00909 -0.00862 1.76582 A19 2.07255 0.00042 0.00000 0.00377 0.00352 2.07607 A20 2.07396 0.00048 0.00000 0.01096 0.01096 2.08491 A21 1.99575 -0.00036 0.00000 0.00401 0.00374 1.99949 A22 2.10547 0.00272 0.00000 0.01543 0.01484 2.12032 A23 2.05393 -0.00095 0.00000 -0.00327 -0.00303 2.05090 A24 2.05938 -0.00167 0.00000 -0.00829 -0.00809 2.05129 A25 1.80332 -0.00142 0.00000 0.00081 0.00004 1.80336 A26 1.60850 -0.00024 0.00000 -0.00896 -0.00875 1.59975 A27 1.75018 0.00071 0.00000 0.01019 0.01057 1.76075 A28 2.06236 0.00026 0.00000 0.00744 0.00746 2.06982 A29 2.09854 0.00061 0.00000 -0.00556 -0.00543 2.09312 A30 2.00389 -0.00040 0.00000 -0.00297 -0.00299 2.00090 D1 1.07193 -0.00038 0.00000 0.03840 0.03824 1.11018 D2 -1.67391 -0.00062 0.00000 0.02072 0.02075 -1.65315 D3 3.01255 0.00038 0.00000 0.04438 0.04414 3.05669 D4 0.26671 0.00014 0.00000 0.02670 0.02665 0.29336 D5 -0.66804 0.00084 0.00000 0.04613 0.04615 -0.62189 D6 2.86931 0.00060 0.00000 0.02845 0.02866 2.89797 D7 0.11113 -0.00026 0.00000 -0.07234 -0.07241 0.03872 D8 -1.97674 -0.00021 0.00000 -0.07761 -0.07764 -2.05438 D9 2.28708 0.00016 0.00000 -0.07392 -0.07395 2.21313 D10 -2.04496 -0.00088 0.00000 -0.08501 -0.08501 -2.12997 D11 2.15036 -0.00083 0.00000 -0.09028 -0.09025 2.06011 D12 0.13100 -0.00046 0.00000 -0.08659 -0.08656 0.04444 D13 2.22178 -0.00052 0.00000 -0.08297 -0.08301 2.13877 D14 0.13391 -0.00047 0.00000 -0.08823 -0.08825 0.04567 D15 -1.88545 -0.00010 0.00000 -0.08455 -0.08456 -1.97001 D16 -1.17610 0.00035 0.00000 0.03046 0.03089 -1.14521 D17 -3.10044 -0.00015 0.00000 0.02095 0.02127 -3.07917 D18 0.59027 -0.00010 0.00000 0.00482 0.00488 0.59515 D19 1.56991 0.00060 0.00000 0.04821 0.04844 1.61835 D20 -0.35443 0.00010 0.00000 0.03871 0.03882 -0.31561 D21 -2.94691 0.00016 0.00000 0.02257 0.02242 -2.92449 D22 0.10301 -0.00038 0.00000 -0.06786 -0.06775 0.03526 D23 2.20509 -0.00031 0.00000 -0.07038 -0.07033 2.13476 D24 -2.06380 -0.00073 0.00000 -0.07060 -0.07055 -2.13436 D25 2.26371 0.00037 0.00000 -0.06104 -0.06097 2.20275 D26 -1.91739 0.00044 0.00000 -0.06355 -0.06355 -1.98094 D27 0.09690 0.00002 0.00000 -0.06377 -0.06377 0.03313 D28 -1.99154 -0.00039 0.00000 -0.06952 -0.06945 -2.06098 D29 0.11054 -0.00032 0.00000 -0.07204 -0.07202 0.03852 D30 2.12484 -0.00074 0.00000 -0.07226 -0.07225 2.05259 D31 1.07528 -0.00026 0.00000 0.03669 0.03643 1.11172 D32 -1.68104 -0.00016 0.00000 0.02757 0.02747 -1.65357 D33 -0.68200 0.00087 0.00000 0.05801 0.05807 -0.62393 D34 2.84487 0.00097 0.00000 0.04889 0.04910 2.89397 D35 3.03548 -0.00003 0.00000 0.02195 0.02164 3.05712 D36 0.27916 0.00007 0.00000 0.01283 0.01267 0.29183 D37 -1.17354 0.00079 0.00000 0.02724 0.02746 -1.14607 D38 0.56882 -0.00024 0.00000 0.01960 0.01961 0.58843 D39 -3.10219 0.00062 0.00000 0.01655 0.01681 -3.08538 D40 1.58161 0.00085 0.00000 0.03749 0.03752 1.61913 D41 -2.95921 -0.00017 0.00000 0.02985 0.02966 -2.92955 D42 -0.34704 0.00068 0.00000 0.02680 0.02686 -0.32018 Item Value Threshold Converged? Maximum Force 0.012463 0.000450 NO RMS Force 0.002089 0.000300 NO Maximum Displacement 0.142145 0.001800 NO RMS Displacement 0.046624 0.001200 NO Predicted change in Energy=-8.198949D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.958512 0.726078 -2.468877 2 6 0 0.057640 1.184145 -1.651116 3 6 0 0.660658 0.365386 -0.714649 4 6 0 -0.911213 -0.039243 0.668407 5 6 0 -2.000908 0.618555 0.125066 6 6 0 -2.526896 0.254023 -1.099727 7 1 0 -1.454664 1.413363 -3.128563 8 1 0 0.131588 2.247576 -1.499884 9 1 0 -2.208347 1.613838 0.479407 10 1 0 -2.503256 -0.782527 -1.381526 11 1 0 -3.340026 0.814387 -1.521813 12 1 0 -0.927144 -0.288255 -2.821113 13 1 0 1.406885 0.770809 -0.057189 14 1 0 0.778572 -0.678185 -0.941470 15 1 0 -0.812387 -1.097754 0.513336 16 1 0 -0.480179 0.320006 1.584335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382434 0.000000 3 C 2.414359 1.382378 0.000000 4 C 3.229629 2.795629 2.132451 0.000000 5 C 2.797622 2.777109 2.802347 1.383963 0.000000 6 C 2.134768 2.801604 3.212661 2.413035 1.381907 7 H 1.074110 2.126606 3.376363 4.101510 3.393554 8 H 2.107658 1.076673 2.106929 3.319407 3.137150 9 H 3.323038 3.139818 3.348968 2.109729 1.076651 10 H 2.417531 3.240165 3.431149 2.699870 2.117830 11 H 2.564436 3.420171 4.105921 3.380071 2.131619 12 H 1.074210 2.122889 2.717638 3.498430 3.264238 13 H 3.378364 2.128828 1.073999 2.560518 3.416058 14 H 2.705991 2.119343 1.074427 2.419778 3.247236 15 H 3.498759 3.263259 2.412175 1.074364 2.123452 16 H 4.101490 3.391773 2.566884 1.074138 2.128664 6 7 8 9 10 6 C 0.000000 7 H 2.570978 0.000000 8 H 3.346926 2.421715 0.000000 9 H 2.108135 3.691297 3.129618 0.000000 10 H 1.074433 2.995600 4.017205 3.048377 0.000000 11 H 1.073938 2.548530 3.755877 2.434071 1.808314 12 H 2.411731 1.807846 3.049098 4.019063 2.191084 13 H 4.102266 4.246725 2.426642 3.750805 4.410887 14 H 3.438049 3.761023 3.048031 4.024170 3.312844 15 H 2.714557 4.470085 4.016886 3.050014 2.559084 16 H 3.376032 4.935226 3.688114 2.425166 3.755629 11 12 13 14 15 11 H 0.000000 12 H 2.953980 0.000000 13 H 4.967915 3.769427 0.000000 14 H 4.418984 2.567990 1.810059 0.000000 15 H 3.766573 3.433222 2.956720 2.196281 0.000000 16 H 4.251034 4.469645 2.541424 2.993415 1.807607 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 -1.088006 -1.194174 -0.160951 2 6 0 -1.387937 0.026911 0.413607 3 6 0 -1.045493 1.219560 -0.195728 4 6 0 1.086532 1.193689 -0.161871 5 6 0 1.388639 -0.027485 0.415032 6 6 0 1.046333 -1.218771 -0.195977 7 1 0 -1.300141 -2.097615 0.379888 8 1 0 -1.562813 0.045899 1.475814 9 1 0 1.565465 -0.045659 1.476908 10 1 0 1.059262 -1.268510 -1.269180 11 1 0 1.246510 -2.151136 0.297954 12 1 0 -1.131340 -1.292188 -1.229802 13 1 0 -1.242818 2.148092 0.306633 14 1 0 -1.063807 1.274621 -1.268586 15 1 0 1.132104 1.289252 -1.231006 16 1 0 1.297163 2.098867 0.376701 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5312099 3.7711157 2.3849884 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.9062521018 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.52D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Chair+Boat Transition Structures\Exercise (e)\QST2_Trial2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999806 0.000032 0.000561 -0.019697 Ang= 2.26 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=4724533. 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) = -231.602738670 A.U. after 12 cycles NFock= 12 Conv=0.31D-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 0.001072363 0.000584253 -0.000133141 2 6 -0.000251226 -0.000486917 -0.000293553 3 6 -0.000441196 0.000731667 -0.000423334 4 6 -0.000708311 0.000729657 -0.000364430 5 6 0.000435236 -0.000996132 -0.000192905 6 6 -0.000177136 -0.000093891 0.001411779 7 1 0.000032747 -0.000138482 -0.000129630 8 1 -0.000070022 -0.000216582 -0.000025181 9 1 0.000076587 -0.000229831 -0.000147059 10 1 -0.000154054 0.000043856 -0.000107757 11 1 0.000187212 0.000323228 0.000185231 12 1 0.000063663 -0.000101551 0.000340562 13 1 0.000086059 -0.000162936 -0.000106892 14 1 0.000161343 0.000025234 0.000214588 15 1 -0.000069598 0.000143461 -0.000343474 16 1 -0.000243665 -0.000155033 0.000115196 ------------------------------------------------------------------- Cartesian Forces: Max 0.001411779 RMS 0.000410619 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001317455 RMS 0.000256192 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 10 11 12 13 14 15 16 17 18 20 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.04947 0.00202 0.01464 0.01646 0.01957 Eigenvalues --- 0.02377 0.03998 0.04442 0.05269 0.05971 Eigenvalues --- 0.06303 0.06551 0.06582 0.07287 0.07288 Eigenvalues --- 0.07863 0.08285 0.08336 0.08819 0.09212 Eigenvalues --- 0.09876 0.10250 0.14949 0.14985 0.15882 Eigenvalues --- 0.19195 0.20123 0.30402 0.34439 0.34457 Eigenvalues --- 0.34461 0.34463 0.34466 0.34470 0.34580 Eigenvalues --- 0.34629 0.34786 0.38283 0.38824 0.39534 Eigenvalues --- 0.41551 0.521781000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 A14 A17 D18 1 0.67844 -0.36998 -0.15930 -0.15241 -0.14926 R10 R5 D21 D20 D33 1 -0.14324 -0.13971 -0.13267 0.12496 0.12130 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05423 0.09900 -0.00008 -0.04947 2 R2 -0.47659 -0.36998 -0.00064 0.00202 3 R3 0.00651 0.00129 0.00006 0.01464 4 R4 0.00551 0.00264 -0.00020 0.01646 5 R5 -0.03697 -0.13971 0.00000 0.01957 6 R6 0.00200 -0.01015 -0.00012 0.02377 7 R7 0.56642 0.67844 0.00006 0.03998 8 R8 -0.00143 -0.00234 -0.00006 0.04442 9 R9 -0.00049 -0.00770 0.00002 0.05269 10 R10 -0.04296 -0.14324 -0.00012 0.05971 11 R11 -0.00048 -0.00897 0.00003 0.06303 12 R12 -0.00145 -0.00483 0.00003 0.06551 13 R13 0.04715 0.10694 0.00014 0.06582 14 R14 0.00200 -0.00955 0.00002 0.07287 15 R15 0.00548 0.00090 -0.00007 0.07288 16 R16 0.00653 0.00232 -0.00013 0.07863 17 A1 0.07654 0.10583 0.00006 0.08285 18 A2 0.00839 -0.03858 -0.00007 0.08336 19 A3 -0.00034 -0.02480 0.00000 0.08819 20 A4 0.01878 0.02736 -0.00027 0.09212 21 A5 0.00141 0.02856 -0.00003 0.09876 22 A6 -0.06215 -0.02153 -0.00009 0.10250 23 A7 0.00841 0.03441 -0.00008 0.14949 24 A8 -0.00529 -0.02146 0.00004 0.14985 25 A9 0.00668 -0.00568 -0.00006 0.15882 26 A10 -0.13449 -0.08654 0.00000 0.19195 27 A11 -0.04814 0.05320 0.00027 0.20123 28 A12 -0.02880 0.04299 0.00003 0.30402 29 A13 -0.06742 0.00343 -0.00005 0.34439 30 A14 0.03206 -0.15930 -0.00001 0.34457 31 A15 0.17458 0.02602 -0.00003 0.34461 32 A16 -0.11760 -0.08199 0.00002 0.34463 33 A17 0.02435 -0.15241 0.00000 0.34466 34 A18 -0.03692 0.01978 -0.00003 0.34470 35 A19 0.01204 0.03897 0.00002 0.34580 36 A20 0.03909 0.04129 0.00001 0.34629 37 A21 0.01892 0.02947 -0.00013 0.34786 38 A22 0.01032 0.05110 0.00065 0.38283 39 A23 0.00551 -0.01029 -0.00014 0.38824 40 A24 -0.00718 -0.03515 0.00004 0.39534 41 A25 0.06509 0.09366 0.00007 0.41551 42 A26 0.02508 0.05068 -0.00214 0.52178 43 A27 0.04517 0.03294 0.000001000.00000 44 A28 -0.01319 -0.02323 0.000001000.00000 45 A29 -0.03797 -0.05321 0.000001000.00000 46 A30 -0.01837 -0.01400 0.000001000.00000 47 D1 0.10521 0.00731 0.000001000.00000 48 D2 0.07481 -0.01254 0.000001000.00000 49 D3 0.18623 0.09695 0.000001000.00000 50 D4 0.15584 0.07709 0.000001000.00000 51 D5 0.05759 -0.08211 0.000001000.00000 52 D6 0.02719 -0.10196 0.000001000.00000 53 D7 0.00004 0.00500 0.000001000.00000 54 D8 -0.00454 -0.00140 0.000001000.00000 55 D9 0.00303 -0.00261 0.000001000.00000 56 D10 -0.04832 -0.00697 0.000001000.00000 57 D11 -0.05290 -0.01337 0.000001000.00000 58 D12 -0.04533 -0.01458 0.000001000.00000 59 D13 0.01291 0.00520 0.000001000.00000 60 D14 0.00833 -0.00120 0.000001000.00000 61 D15 0.01590 -0.00240 0.000001000.00000 62 D16 0.00202 0.07718 0.000001000.00000 63 D17 0.20223 0.10838 0.000001000.00000 64 D18 -0.04964 -0.14926 0.000001000.00000 65 D19 0.02993 0.09377 0.000001000.00000 66 D20 0.23015 0.12496 0.000001000.00000 67 D21 -0.02173 -0.13267 0.000001000.00000 68 D22 -0.00589 0.01858 0.000001000.00000 69 D23 -0.00626 0.00014 0.000001000.00000 70 D24 0.01428 -0.00237 0.000001000.00000 71 D25 -0.13931 0.04469 0.000001000.00000 72 D26 -0.13969 0.02625 0.000001000.00000 73 D27 -0.11915 0.02374 0.000001000.00000 74 D28 0.03841 0.03565 0.000001000.00000 75 D29 0.03804 0.01721 0.000001000.00000 76 D30 0.05858 0.01470 0.000001000.00000 77 D31 0.00770 -0.09644 0.000001000.00000 78 D32 -0.01647 -0.10521 0.000001000.00000 79 D33 0.04531 0.12130 0.000001000.00000 80 D34 0.02114 0.11253 0.000001000.00000 81 D35 -0.10200 -0.10944 0.000001000.00000 82 D36 -0.12617 -0.11821 0.000001000.00000 83 D37 -0.09949 -0.00476 0.000001000.00000 84 D38 -0.03561 0.10306 0.000001000.00000 85 D39 -0.18392 -0.08690 0.000001000.00000 86 D40 -0.07271 0.00913 0.000001000.00000 87 D41 -0.00882 0.11696 0.000001000.00000 88 D42 -0.15713 -0.07301 0.000001000.00000 RFO step: Lambda0=1.376441521D-07 Lambda=-2.01910623D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03681923 RMS(Int)= 0.00054790 Iteration 2 RMS(Cart)= 0.00070627 RMS(Int)= 0.00015949 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00015949 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61242 -0.00088 0.00000 -0.00500 -0.00498 2.60745 R2 4.03413 0.00071 0.00000 0.00806 0.00804 4.04217 R3 2.02977 -0.00002 0.00000 -0.00043 -0.00043 2.02934 R4 2.02996 -0.00001 0.00000 0.00017 0.00017 2.03014 R5 2.61232 -0.00063 0.00000 -0.00277 -0.00279 2.60952 R6 2.03462 -0.00022 0.00000 -0.00128 -0.00128 2.03333 R7 4.02975 0.00018 0.00000 0.01213 0.01214 4.04189 R8 2.02956 -0.00007 0.00000 -0.00035 -0.00035 2.02922 R9 2.03037 -0.00005 0.00000 -0.00078 -0.00078 2.02960 R10 2.61531 -0.00132 0.00000 -0.01019 -0.01016 2.60515 R11 2.03025 -0.00010 0.00000 -0.00062 -0.00062 2.02964 R12 2.02983 -0.00005 0.00000 -0.00062 -0.00062 2.02921 R13 2.61143 -0.00114 0.00000 -0.00440 -0.00443 2.60699 R14 2.03457 -0.00028 0.00000 -0.00151 -0.00151 2.03306 R15 2.03038 -0.00002 0.00000 -0.00046 -0.00046 2.02992 R16 2.02945 -0.00005 0.00000 -0.00004 -0.00004 2.02941 A1 1.80689 -0.00010 0.00000 -0.00273 -0.00326 1.80364 A2 2.08382 -0.00004 0.00000 0.00661 0.00667 2.09050 A3 2.07760 0.00003 0.00000 -0.00569 -0.00563 2.07196 A4 1.76810 0.00017 0.00000 -0.00404 -0.00373 1.76437 A5 1.59375 -0.00015 0.00000 0.00141 0.00148 1.59524 A6 2.00017 0.00005 0.00000 0.00161 0.00157 2.00174 A7 2.12365 -0.00002 0.00000 -0.00081 -0.00109 2.12255 A8 2.04974 -0.00004 0.00000 0.00053 0.00065 2.05039 A9 2.04866 0.00004 0.00000 0.00225 0.00234 2.05100 A10 1.80309 0.00007 0.00000 0.00351 0.00294 1.80603 A11 2.08772 0.00007 0.00000 -0.00055 -0.00047 2.08725 A12 2.07160 0.00003 0.00000 0.00380 0.00382 2.07543 A13 1.75865 0.00009 0.00000 0.00771 0.00796 1.76662 A14 1.60432 -0.00012 0.00000 -0.01183 -0.01166 1.59266 A15 2.00383 -0.00013 0.00000 -0.00330 -0.00332 2.00052 A16 1.80860 0.00014 0.00000 -0.00436 -0.00485 1.80376 A17 1.59633 -0.00016 0.00000 0.00064 0.00070 1.59703 A18 1.76582 0.00014 0.00000 -0.00215 -0.00186 1.76396 A19 2.07607 -0.00007 0.00000 -0.00498 -0.00494 2.07113 A20 2.08491 -0.00010 0.00000 0.00456 0.00462 2.08953 A21 1.99949 0.00010 0.00000 0.00341 0.00337 2.00287 A22 2.12032 0.00007 0.00000 0.00325 0.00294 2.12325 A23 2.05090 -0.00007 0.00000 -0.00126 -0.00112 2.04978 A24 2.05129 -0.00001 0.00000 -0.00086 -0.00075 2.05054 A25 1.80336 0.00011 0.00000 0.00331 0.00270 1.80606 A26 1.59975 -0.00009 0.00000 -0.00639 -0.00622 1.59353 A27 1.76075 0.00000 0.00000 0.00591 0.00620 1.76695 A28 2.06982 0.00000 0.00000 0.00614 0.00616 2.07598 A29 2.09312 -0.00008 0.00000 -0.00818 -0.00806 2.08505 A30 2.00090 0.00008 0.00000 0.00081 0.00077 2.00167 D1 1.11018 -0.00015 0.00000 0.02827 0.02804 1.13822 D2 -1.65315 -0.00009 0.00000 0.02196 0.02187 -1.63128 D3 3.05669 -0.00003 0.00000 0.02451 0.02430 3.08100 D4 0.29336 0.00002 0.00000 0.01820 0.01813 0.31150 D5 -0.62189 0.00008 0.00000 0.03013 0.03009 -0.59180 D6 2.89797 0.00013 0.00000 0.02382 0.02392 2.92189 D7 0.03872 -0.00014 0.00000 -0.05892 -0.05896 -0.02024 D8 -2.05438 -0.00013 0.00000 -0.06402 -0.06402 -2.11840 D9 2.21313 -0.00019 0.00000 -0.06413 -0.06415 2.14898 D10 -2.12997 -0.00013 0.00000 -0.06340 -0.06343 -2.19340 D11 2.06011 -0.00012 0.00000 -0.06850 -0.06850 1.99162 D12 0.04444 -0.00018 0.00000 -0.06861 -0.06862 -0.02418 D13 2.13877 -0.00016 0.00000 -0.06489 -0.06494 2.07383 D14 0.04567 -0.00016 0.00000 -0.07000 -0.07000 -0.02434 D15 -1.97001 -0.00021 0.00000 -0.07011 -0.07013 -2.04013 D16 -1.14521 0.00016 0.00000 0.02565 0.02579 -1.11942 D17 -3.07917 -0.00004 0.00000 0.01387 0.01404 -3.06513 D18 0.59515 0.00007 0.00000 0.01496 0.01495 0.61010 D19 1.61835 0.00009 0.00000 0.03160 0.03161 1.64996 D20 -0.31561 -0.00011 0.00000 0.01983 0.01987 -0.29575 D21 -2.92449 0.00000 0.00000 0.02091 0.02078 -2.90371 D22 0.03526 -0.00008 0.00000 -0.05549 -0.05552 -0.02026 D23 2.13476 -0.00018 0.00000 -0.06124 -0.06128 2.07348 D24 -2.13436 -0.00009 0.00000 -0.05785 -0.05788 -2.19224 D25 2.20275 0.00006 0.00000 -0.05152 -0.05152 2.15123 D26 -1.98094 -0.00003 0.00000 -0.05727 -0.05728 -2.03821 D27 0.03313 0.00005 0.00000 -0.05388 -0.05388 -0.02075 D28 -2.06098 -0.00009 0.00000 -0.05660 -0.05660 -2.11759 D29 0.03852 -0.00018 0.00000 -0.06235 -0.06236 -0.02384 D30 2.05259 -0.00010 0.00000 -0.05896 -0.05896 1.99363 D31 1.11172 -0.00004 0.00000 0.02812 0.02791 1.13962 D32 -1.65357 -0.00001 0.00000 0.02500 0.02492 -1.62864 D33 -0.62393 0.00009 0.00000 0.03166 0.03161 -0.59232 D34 2.89397 0.00012 0.00000 0.02854 0.02863 2.92260 D35 3.05712 0.00019 0.00000 0.02459 0.02440 3.08151 D36 0.29183 0.00022 0.00000 0.02147 0.02141 0.31325 D37 -1.14607 0.00015 0.00000 0.02517 0.02531 -1.12077 D38 0.58843 0.00010 0.00000 0.02157 0.02156 0.60999 D39 -3.08538 0.00011 0.00000 0.01934 0.01952 -3.06586 D40 1.61913 0.00011 0.00000 0.02821 0.02822 1.64735 D41 -2.92955 0.00006 0.00000 0.02461 0.02447 -2.90508 D42 -0.32018 0.00007 0.00000 0.02238 0.02243 -0.29775 Item Value Threshold Converged? Maximum Force 0.001317 0.000450 NO RMS Force 0.000256 0.000300 YES Maximum Displacement 0.114856 0.001800 NO RMS Displacement 0.036820 0.001200 NO Predicted change in Energy=-1.084300D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.951278 0.700029 -2.468411 2 6 0 0.053117 1.187474 -1.657584 3 6 0 0.666192 0.393952 -0.708192 4 6 0 -0.916039 -0.063271 0.656463 5 6 0 -1.995348 0.614577 0.131000 6 6 0 -2.534813 0.278767 -1.093499 7 1 0 -1.446143 1.357613 -3.158276 8 1 0 0.112762 2.253935 -1.527715 9 1 0 -2.187747 1.605382 0.503479 10 1 0 -2.549993 -0.753764 -1.389357 11 1 0 -3.330134 0.873999 -1.501491 12 1 0 -0.911380 -0.327852 -2.778237 13 1 0 1.394370 0.824855 -0.047013 14 1 0 0.815879 -0.648157 -0.920590 15 1 0 -0.821541 -1.114565 0.457954 16 1 0 -0.486093 0.259227 1.586093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379801 0.000000 3 C 2.410033 1.380899 0.000000 4 C 3.216940 2.803291 2.138876 0.000000 5 C 2.802556 2.779110 2.799413 1.378584 0.000000 6 C 2.139025 2.800236 3.226168 2.408274 1.379561 7 H 1.073882 2.128099 3.375427 4.105138 3.416587 8 H 2.105163 1.075993 2.106522 3.346417 3.143717 9 H 3.343747 3.141068 3.328764 2.103579 1.075849 10 H 2.415318 3.258303 3.482109 2.707760 2.119310 11 H 2.573744 3.401327 4.102485 3.370918 2.124613 12 H 1.074301 2.117152 2.700893 3.444879 3.244506 13 H 3.373546 2.127061 1.073815 2.573254 3.400896 14 H 2.708542 2.120025 1.074016 2.414276 3.256276 15 H 3.445750 3.246523 2.418443 1.074037 2.115338 16 H 4.104839 3.416699 2.570925 1.073811 2.126363 6 7 8 9 10 6 C 0.000000 7 H 2.571462 0.000000 8 H 3.331589 2.427407 0.000000 9 H 2.104923 3.744305 3.136672 0.000000 10 H 1.074189 2.967402 4.019410 3.046247 0.000000 11 H 1.073915 2.555043 3.709238 2.420718 1.808536 12 H 2.416995 1.808644 3.046029 4.016984 2.189850 13 H 4.102660 4.246446 2.424307 3.707266 4.455550 14 H 3.480836 3.761262 3.047148 4.015990 3.399999 15 H 2.698829 4.424806 4.020272 3.044126 2.555442 16 H 3.373107 4.963586 3.746103 2.424833 3.760205 11 12 13 14 15 11 H 0.000000 12 H 2.987457 0.000000 13 H 4.943567 3.755636 0.000000 14 H 4.454641 2.556731 1.807637 0.000000 15 H 3.753245 3.331654 2.987742 2.190676 0.000000 16 H 4.242604 4.424128 2.554038 2.966806 1.809013 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 -1.060020 -1.210055 -0.187645 2 6 0 -1.390047 -0.012780 0.413576 3 6 0 -1.078462 1.199835 -0.168971 4 6 0 1.060316 1.209217 -0.187161 5 6 0 1.388946 0.012769 0.413678 6 6 0 1.078890 -1.198912 -0.168460 7 1 0 -1.266323 -2.135096 0.317291 8 1 0 -1.570227 -0.022938 1.474327 9 1 0 1.566109 0.022991 1.474790 10 1 0 1.113357 -1.285504 -1.238598 11 1 0 1.288191 -2.108828 0.362144 12 1 0 -1.076338 -1.270843 -1.260101 13 1 0 -1.286909 2.111090 0.359463 14 1 0 -1.111417 1.285560 -1.239054 15 1 0 1.079107 1.269624 -1.259334 16 1 0 1.266710 2.133502 0.318972 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5467368 3.7610604 2.3839933 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 229.0124656720 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.44D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Chair+Boat Transition Structures\Exercise (e)\QST2_Trial2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999934 0.000104 0.000324 -0.011518 Ang= 1.32 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724547. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602768335 A.U. after 12 cycles NFock= 12 Conv=0.23D-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 -0.000755440 -0.000586800 -0.001024079 2 6 0.000544694 0.000637692 0.000296051 3 6 0.000525948 -0.000355677 0.000656313 4 6 0.001631076 -0.001249383 0.001229587 5 6 -0.000831215 0.001484550 0.000464593 6 6 -0.001314520 -0.000215559 -0.001657400 7 1 -0.000132216 0.000083167 0.000144789 8 1 0.000015659 0.000272832 0.000100855 9 1 -0.000167885 0.000394387 0.000125146 10 1 0.000099154 0.000001789 -0.000036338 11 1 -0.000106899 -0.000153807 -0.000259748 12 1 -0.000060552 0.000042440 -0.000218820 13 1 0.000139483 0.000037453 0.000047847 14 1 -0.000105460 -0.000156195 -0.000067607 15 1 0.000269318 -0.000268279 0.000232007 16 1 0.000248853 0.000031388 -0.000033194 ------------------------------------------------------------------- Cartesian Forces: Max 0.001657400 RMS 0.000608553 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002851083 RMS 0.000460225 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 10 11 12 13 14 15 16 18 19 20 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 --- -0.04390 0.00297 0.01375 0.01548 0.01963 Eigenvalues --- 0.02311 0.03568 0.04175 0.05245 0.06022 Eigenvalues --- 0.06329 0.06549 0.06585 0.07144 0.07318 Eigenvalues --- 0.07928 0.08190 0.08349 0.08780 0.09212 Eigenvalues --- 0.09887 0.10246 0.14977 0.15013 0.15861 Eigenvalues --- 0.19257 0.20235 0.27612 0.34441 0.34457 Eigenvalues --- 0.34461 0.34462 0.34466 0.34471 0.34602 Eigenvalues --- 0.34630 0.34787 0.37285 0.38682 0.38875 Eigenvalues --- 0.41601 0.517161000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 A14 A17 D18 1 0.71295 -0.30773 -0.15487 -0.15418 -0.14523 D34 R5 D21 R10 D33 1 0.14052 -0.14047 -0.13921 -0.13456 0.13227 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05426 0.10358 -0.00007 -0.04390 2 R2 -0.47643 -0.30773 0.00028 0.00297 3 R3 0.00663 0.00098 0.00012 0.01375 4 R4 0.00559 0.00234 -0.00009 0.01548 5 R5 -0.03702 -0.14047 0.00004 0.01963 6 R6 0.00216 -0.01071 -0.00002 0.02311 7 R7 0.56782 0.71295 0.00007 0.03568 8 R8 -0.00132 -0.00136 0.00004 0.04175 9 R9 -0.00035 -0.00642 -0.00012 0.05245 10 R10 -0.04180 -0.13456 0.00017 0.06022 11 R11 -0.00035 -0.00852 0.00010 0.06329 12 R12 -0.00132 -0.00450 -0.00008 0.06549 13 R13 0.04841 0.11371 -0.00010 0.06585 14 R14 0.00218 -0.00926 -0.00002 0.07144 15 R15 0.00561 0.00079 0.00004 0.07318 16 R16 0.00663 0.00217 0.00023 0.07928 17 A1 0.07587 0.10244 0.00010 0.08190 18 A2 0.00781 -0.04030 0.00014 0.08349 19 A3 0.00112 -0.02263 0.00011 0.08780 20 A4 0.01905 0.03428 0.00015 0.09212 21 A5 0.00226 0.02515 -0.00013 0.09887 22 A6 -0.06261 -0.02103 0.00019 0.10246 23 A7 0.01151 0.04330 -0.00018 0.14977 24 A8 -0.00698 -0.02622 0.00004 0.15013 25 A9 0.00525 -0.01308 -0.00003 0.15861 26 A10 -0.13542 -0.08583 0.00012 0.19257 27 A11 -0.04707 0.04663 0.00027 0.20235 28 A12 -0.02853 0.05148 0.00081 0.27612 29 A13 -0.06634 -0.00118 0.00008 0.34441 30 A14 0.03322 -0.15487 0.00001 0.34457 31 A15 0.17313 0.02424 0.00004 0.34461 32 A16 -0.11911 -0.08667 -0.00004 0.34462 33 A17 0.02555 -0.15418 -0.00001 0.34466 34 A18 -0.03666 0.00720 0.00008 0.34471 35 A19 0.01111 0.05395 -0.00011 0.34602 36 A20 0.03959 0.03447 -0.00005 0.34630 37 A21 0.01854 0.03017 0.00027 0.34787 38 A22 0.00729 0.05530 0.00005 0.37285 39 A23 0.00709 -0.01560 0.00148 0.38682 40 A24 -0.00560 -0.03944 -0.00033 0.38875 41 A25 0.06475 0.08231 -0.00001 0.41601 42 A26 0.02618 0.04679 0.00389 0.51716 43 A27 0.04481 0.03734 0.000001000.00000 44 A28 -0.01457 -0.02792 0.000001000.00000 45 A29 -0.03701 -0.04366 0.000001000.00000 46 A30 -0.01845 -0.01398 0.000001000.00000 47 D1 0.10481 0.01034 0.000001000.00000 48 D2 0.07436 0.00166 0.000001000.00000 49 D3 0.18592 0.10623 0.000001000.00000 50 D4 0.15547 0.09755 0.000001000.00000 51 D5 0.05677 -0.07281 0.000001000.00000 52 D6 0.02632 -0.08150 0.000001000.00000 53 D7 0.00227 0.00149 0.000001000.00000 54 D8 -0.00091 0.00332 0.000001000.00000 55 D9 0.00661 0.00239 0.000001000.00000 56 D10 -0.04483 -0.00961 0.000001000.00000 57 D11 -0.04800 -0.00778 0.000001000.00000 58 D12 -0.04049 -0.00871 0.000001000.00000 59 D13 0.01661 0.00208 0.000001000.00000 60 D14 0.01343 0.00391 0.000001000.00000 61 D15 0.02095 0.00297 0.000001000.00000 62 D16 -0.00078 0.07322 0.000001000.00000 63 D17 0.19997 0.11273 0.000001000.00000 64 D18 -0.05166 -0.14523 0.000001000.00000 65 D19 0.02720 0.07925 0.000001000.00000 66 D20 0.22795 0.11876 0.000001000.00000 67 D21 -0.02369 -0.13921 0.000001000.00000 68 D22 0.00075 0.01726 0.000001000.00000 69 D23 -0.00020 0.01439 0.000001000.00000 70 D24 0.02019 0.01087 0.000001000.00000 71 D25 -0.13436 0.03355 0.000001000.00000 72 D26 -0.13531 0.03069 0.000001000.00000 73 D27 -0.11491 0.02716 0.000001000.00000 74 D28 0.04312 0.02267 0.000001000.00000 75 D29 0.04217 0.01981 0.000001000.00000 76 D30 0.06256 0.01628 0.000001000.00000 77 D31 0.00836 -0.08421 0.000001000.00000 78 D32 -0.01684 -0.07597 0.000001000.00000 79 D33 0.04496 0.13227 0.000001000.00000 80 D34 0.01976 0.14052 0.000001000.00000 81 D35 -0.10242 -0.11990 0.000001000.00000 82 D36 -0.12762 -0.11165 0.000001000.00000 83 D37 -0.10380 -0.01288 0.000001000.00000 84 D38 -0.03871 0.08282 0.000001000.00000 85 D39 -0.18723 -0.09613 0.000001000.00000 86 D40 -0.07601 -0.01627 0.000001000.00000 87 D41 -0.01092 0.07943 0.000001000.00000 88 D42 -0.15944 -0.09951 0.000001000.00000 RFO step: Lambda0=1.067493187D-07 Lambda=-6.88475104D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01182798 RMS(Int)= 0.00005674 Iteration 2 RMS(Cart)= 0.00007217 RMS(Int)= 0.00001594 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001594 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60745 0.00163 0.00000 0.00316 0.00316 2.61061 R2 4.04217 0.00011 0.00000 -0.00036 -0.00036 4.04181 R3 2.02934 0.00002 0.00000 0.00008 0.00008 2.02942 R4 2.03014 0.00002 0.00000 -0.00003 -0.00003 2.03011 R5 2.60952 0.00109 0.00000 0.00162 0.00161 2.61114 R6 2.03333 0.00028 0.00000 0.00092 0.00092 2.03425 R7 4.04189 0.00005 0.00000 -0.00156 -0.00156 4.04033 R8 2.02922 0.00014 0.00000 0.00020 0.00020 2.02942 R9 2.02960 0.00015 0.00000 0.00045 0.00045 2.03004 R10 2.60515 0.00285 0.00000 0.00663 0.00663 2.61178 R11 2.02964 0.00024 0.00000 0.00056 0.00056 2.03020 R12 2.02921 0.00008 0.00000 0.00024 0.00024 2.02945 R13 2.60699 0.00226 0.00000 0.00401 0.00400 2.61100 R14 2.03306 0.00044 0.00000 0.00123 0.00123 2.03429 R15 2.02992 0.00001 0.00000 0.00014 0.00014 2.03006 R16 2.02941 0.00009 0.00000 0.00010 0.00010 2.02950 A1 1.80364 0.00009 0.00000 0.00113 0.00108 1.80472 A2 2.09050 0.00006 0.00000 -0.00244 -0.00243 2.08806 A3 2.07196 -0.00001 0.00000 0.00239 0.00240 2.07436 A4 1.76437 -0.00023 0.00000 -0.00032 -0.00029 1.76408 A5 1.59524 0.00011 0.00000 0.00022 0.00022 1.59546 A6 2.00174 -0.00003 0.00000 -0.00037 -0.00037 2.00137 A7 2.12255 0.00040 0.00000 0.00104 0.00101 2.12357 A8 2.05039 -0.00012 0.00000 -0.00014 -0.00013 2.05026 A9 2.05100 -0.00024 0.00000 -0.00099 -0.00098 2.05002 A10 1.80603 0.00010 0.00000 -0.00079 -0.00085 1.80517 A11 2.08725 -0.00006 0.00000 0.00020 0.00021 2.08746 A12 2.07543 0.00001 0.00000 -0.00123 -0.00123 2.07419 A13 1.76662 -0.00003 0.00000 -0.00194 -0.00192 1.76470 A14 1.59266 -0.00004 0.00000 0.00260 0.00262 1.59527 A15 2.00052 0.00004 0.00000 0.00119 0.00119 2.00170 A16 1.80376 -0.00032 0.00000 0.00113 0.00108 1.80483 A17 1.59703 0.00010 0.00000 -0.00113 -0.00113 1.59590 A18 1.76396 -0.00004 0.00000 0.00050 0.00053 1.76449 A19 2.07113 0.00016 0.00000 0.00243 0.00244 2.07357 A20 2.08953 0.00014 0.00000 -0.00109 -0.00108 2.08845 A21 2.00287 -0.00017 0.00000 -0.00161 -0.00162 2.00125 A22 2.12325 0.00027 0.00000 0.00028 0.00025 2.12350 A23 2.04978 -0.00005 0.00000 0.00049 0.00050 2.05028 A24 2.05054 -0.00021 0.00000 -0.00043 -0.00042 2.05011 A25 1.80606 -0.00033 0.00000 -0.00117 -0.00123 1.80483 A26 1.59353 0.00001 0.00000 0.00177 0.00179 1.59532 A27 1.76695 0.00010 0.00000 -0.00258 -0.00255 1.76441 A28 2.07598 0.00007 0.00000 -0.00127 -0.00127 2.07471 A29 2.08505 0.00014 0.00000 0.00263 0.00264 2.08770 A30 2.00167 -0.00010 0.00000 -0.00043 -0.00043 2.00124 D1 1.13822 0.00016 0.00000 -0.00775 -0.00778 1.13044 D2 -1.63128 0.00012 0.00000 -0.00725 -0.00727 -1.63855 D3 3.08100 -0.00003 0.00000 -0.00852 -0.00854 3.07246 D4 0.31150 -0.00008 0.00000 -0.00802 -0.00803 0.30347 D5 -0.59180 -0.00002 0.00000 -0.00946 -0.00947 -0.60127 D6 2.92189 -0.00006 0.00000 -0.00897 -0.00896 2.91293 D7 -0.02024 0.00007 0.00000 0.01795 0.01794 -0.00230 D8 -2.11840 0.00005 0.00000 0.01895 0.01895 -2.09945 D9 2.14898 0.00014 0.00000 0.01929 0.01929 2.16827 D10 -2.19340 0.00007 0.00000 0.02032 0.02032 -2.17309 D11 1.99162 0.00005 0.00000 0.02133 0.02133 2.01294 D12 -0.02418 0.00014 0.00000 0.02166 0.02166 -0.00252 D13 2.07383 0.00011 0.00000 0.02069 0.02068 2.09451 D14 -0.02434 0.00009 0.00000 0.02169 0.02169 -0.00264 D15 -2.04013 0.00017 0.00000 0.02203 0.02203 -2.01811 D16 -1.11942 -0.00009 0.00000 -0.00895 -0.00894 -1.12836 D17 -3.06513 -0.00009 0.00000 -0.00606 -0.00605 -3.07117 D18 0.61010 -0.00008 0.00000 -0.00674 -0.00675 0.60335 D19 1.64996 -0.00002 0.00000 -0.00927 -0.00928 1.64068 D20 -0.29575 -0.00002 0.00000 -0.00639 -0.00638 -0.30213 D21 -2.90371 -0.00001 0.00000 -0.00707 -0.00708 -2.91079 D22 -0.02026 0.00003 0.00000 0.01801 0.01801 -0.00226 D23 2.07348 0.00017 0.00000 0.02040 0.02040 2.09388 D24 -2.19224 0.00002 0.00000 0.01855 0.01854 -2.17369 D25 2.15123 -0.00001 0.00000 0.01708 0.01708 2.16831 D26 -2.03821 0.00013 0.00000 0.01947 0.01947 -2.01874 D27 -0.02075 -0.00002 0.00000 0.01762 0.01762 -0.00313 D28 -2.11759 0.00001 0.00000 0.01867 0.01867 -2.09892 D29 -0.02384 0.00016 0.00000 0.02106 0.02106 -0.00278 D30 1.99363 0.00000 0.00000 0.01921 0.01921 2.01283 D31 1.13962 0.00001 0.00000 -0.00924 -0.00927 1.13036 D32 -1.62864 0.00004 0.00000 -0.01017 -0.01017 -1.63882 D33 -0.59232 0.00003 0.00000 -0.00937 -0.00937 -0.60169 D34 2.92260 0.00006 0.00000 -0.01029 -0.01028 2.91232 D35 3.08151 -0.00020 0.00000 -0.00835 -0.00836 3.07315 D36 0.31325 -0.00017 0.00000 -0.00927 -0.00927 0.30397 D37 -1.12077 0.00006 0.00000 -0.00729 -0.00728 -1.12804 D38 0.60999 -0.00010 0.00000 -0.00630 -0.00631 0.60368 D39 -3.06586 0.00010 0.00000 -0.00453 -0.00451 -3.07037 D40 1.64735 0.00006 0.00000 -0.00618 -0.00618 1.64117 D41 -2.90508 -0.00010 0.00000 -0.00519 -0.00521 -2.91029 D42 -0.29775 0.00010 0.00000 -0.00341 -0.00341 -0.30116 Item Value Threshold Converged? Maximum Force 0.002851 0.000450 NO RMS Force 0.000460 0.000300 NO Maximum Displacement 0.037071 0.001800 NO RMS Displacement 0.011827 0.001200 NO Predicted change in Energy=-3.468742D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.953511 0.707915 -2.469611 2 6 0 0.054890 1.186326 -1.655530 3 6 0 0.665641 0.384957 -0.709998 4 6 0 -0.913715 -0.056044 0.662012 5 6 0 -1.997828 0.615727 0.129461 6 6 0 -2.534011 0.271001 -1.096390 7 1 0 -1.449294 1.375623 -3.149081 8 1 0 0.119521 2.252187 -1.519270 9 1 0 -2.196841 1.607737 0.497106 10 1 0 -2.537841 -0.762726 -1.388675 11 1 0 -3.334176 0.856409 -1.509234 12 1 0 -0.916391 -0.315615 -2.793801 13 1 0 1.400327 0.808002 -0.050773 14 1 0 0.804499 -0.658075 -0.926386 15 1 0 -0.816178 -1.109925 0.477571 16 1 0 -0.483280 0.278703 1.587223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381476 0.000000 3 C 2.412923 1.381753 0.000000 4 C 3.223706 2.802264 2.138050 0.000000 5 C 2.802548 2.779466 2.802145 1.382095 0.000000 6 C 2.138834 2.802297 3.224913 2.413358 1.381680 7 H 1.073925 2.128167 3.376907 4.106208 3.409864 8 H 2.106970 1.076478 2.107064 3.339685 3.143165 9 H 3.340203 3.143521 3.338577 2.107551 1.076500 10 H 2.416880 3.254577 3.469882 2.709705 2.120491 11 H 2.571369 3.408227 4.106043 3.377205 2.128163 12 H 1.074286 2.120112 2.708480 3.465549 3.253055 13 H 3.376588 2.128045 1.073921 2.570881 3.408359 14 H 2.708888 2.120231 1.074254 2.416135 3.254292 15 H 3.465441 3.252944 2.416770 1.074335 2.120224 16 H 4.106488 3.410111 2.570707 1.073939 2.128969 6 7 8 9 10 6 C 0.000000 7 H 2.571059 0.000000 8 H 3.338437 2.426073 0.000000 9 H 2.107077 3.729260 3.137933 0.000000 10 H 1.074261 2.975988 4.020987 3.048203 0.000000 11 H 1.073967 2.551757 3.725093 2.425577 1.808392 12 H 2.417026 1.808451 3.048139 4.021057 2.191663 13 H 4.106179 4.247593 2.425411 3.725502 4.445935 14 H 3.469544 3.762431 3.048005 4.020979 3.375782 15 H 2.708369 4.442003 4.020784 3.048326 2.562722 16 H 3.377475 4.956712 3.729385 2.427134 3.763212 11 12 13 14 15 11 H 0.000000 12 H 2.978160 0.000000 13 H 4.954288 3.762167 0.000000 14 H 4.445448 2.562417 1.808615 0.000000 15 H 3.762204 3.367914 2.978336 2.191314 0.000000 16 H 4.248459 4.442316 2.551699 2.975594 1.808435 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 -1.067640 -1.207594 -0.179414 2 6 0 -1.389684 -0.002267 0.413841 3 6 0 -1.070877 1.205325 -0.177196 4 6 0 1.067171 1.207952 -0.179384 5 6 0 1.389778 0.002088 0.413915 6 6 0 1.071192 -1.205402 -0.177280 7 1 0 -1.273499 -2.125904 0.337928 8 1 0 -1.568747 -0.003406 1.475321 9 1 0 1.569179 0.003136 1.475361 10 1 0 1.098677 -1.281738 -1.248473 11 1 0 1.278250 -2.121959 0.342773 12 1 0 -1.092985 -1.281154 -1.250879 13 1 0 -1.278403 2.121683 0.342928 14 1 0 -1.098358 1.281256 -1.248410 15 1 0 1.092954 1.280976 -1.250924 16 1 0 1.273286 2.126493 0.337477 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5339527 3.7610023 2.3807642 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8380350091 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.50D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Chair+Boat Transition Structures\Exercise (e)\QST2_Trial2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.000028 -0.000192 0.002835 Ang= -0.33 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724547. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602801164 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 0.000259116 0.000098058 -0.000075396 2 6 0.000070689 -0.000052725 -0.000125928 3 6 -0.000110310 0.000062829 -0.000043603 4 6 -0.000350488 0.000133569 -0.000247067 5 6 0.000061677 -0.000274925 0.000082575 6 6 -0.000053669 0.000057018 0.000378825 7 1 -0.000014388 0.000022222 0.000002936 8 1 -0.000094366 -0.000091086 0.000043668 9 1 0.000130205 -0.000059126 -0.000098319 10 1 0.000090213 0.000017141 0.000002298 11 1 -0.000007395 -0.000008012 0.000022592 12 1 -0.000002855 0.000013389 0.000044955 13 1 0.000046735 -0.000028585 0.000004182 14 1 0.000007772 0.000007702 0.000004132 15 1 0.000005082 0.000046295 0.000007865 16 1 -0.000038019 0.000056236 -0.000003715 ------------------------------------------------------------------- Cartesian Forces: Max 0.000378825 RMS 0.000114826 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000469533 RMS 0.000073675 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 10 11 12 13 14 15 16 18 19 20 21 22 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.04088 0.00218 0.01421 0.01896 0.02050 Eigenvalues --- 0.02662 0.03575 0.04148 0.05241 0.06011 Eigenvalues --- 0.06334 0.06545 0.06566 0.07129 0.07348 Eigenvalues --- 0.07925 0.08182 0.08350 0.08762 0.09169 Eigenvalues --- 0.09878 0.10235 0.14983 0.15011 0.15823 Eigenvalues --- 0.19054 0.19386 0.26220 0.34442 0.34457 Eigenvalues --- 0.34461 0.34463 0.34466 0.34471 0.34603 Eigenvalues --- 0.34630 0.34778 0.36718 0.38712 0.38933 Eigenvalues --- 0.41611 0.518481000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 D34 D42 D21 1 0.70014 -0.30876 0.18265 -0.17205 -0.15627 D4 R10 R5 A17 A14 1 0.14825 -0.14408 -0.14048 -0.13502 -0.13201 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05410 0.10032 -0.00002 -0.04088 2 R2 -0.47672 -0.30876 0.00004 0.00218 3 R3 0.00660 0.00212 0.00001 0.01421 4 R4 0.00556 0.00222 0.00000 0.01896 5 R5 -0.03704 -0.14048 0.00000 0.02050 6 R6 0.00207 -0.01447 -0.00008 0.02662 7 R7 0.56721 0.70014 -0.00006 0.03575 8 R8 -0.00137 0.00017 0.00000 0.04148 9 R9 -0.00041 -0.00676 -0.00003 0.05241 10 R10 -0.04241 -0.14408 0.00002 0.06011 11 R11 -0.00042 -0.01067 0.00000 0.06334 12 R12 -0.00137 -0.00404 -0.00001 0.06545 13 R13 0.04781 0.10674 -0.00003 0.06566 14 R14 0.00207 -0.01369 -0.00001 0.07129 15 R15 0.00557 0.00105 0.00001 0.07348 16 R16 0.00659 0.00199 -0.00002 0.07925 17 A1 0.07608 0.09680 0.00000 0.08182 18 A2 0.00813 -0.03342 0.00001 0.08350 19 A3 0.00057 -0.02927 0.00001 0.08762 20 A4 0.01917 0.04430 -0.00004 0.09169 21 A5 0.00185 0.02057 -0.00002 0.09878 22 A6 -0.06245 -0.02169 0.00002 0.10235 23 A7 0.01042 0.03934 0.00003 0.14983 24 A8 -0.00645 -0.02843 0.00001 0.15011 25 A9 0.00572 -0.01784 0.00002 0.15823 26 A10 -0.13502 -0.09044 0.00009 0.19054 27 A11 -0.04738 0.04536 0.00006 0.19386 28 A12 -0.02871 0.05397 0.00005 0.26220 29 A13 -0.06674 -0.01861 -0.00002 0.34442 30 A14 0.03288 -0.13201 0.00000 0.34457 31 A15 0.17358 0.02320 0.00000 0.34461 32 A16 -0.11849 -0.08947 0.00001 0.34463 33 A17 0.02530 -0.13502 0.00002 0.34466 34 A18 -0.03679 -0.01291 0.00001 0.34471 35 A19 0.01124 0.05792 0.00004 0.34603 36 A20 0.03933 0.02997 0.00000 0.34630 37 A21 0.01864 0.03374 0.00001 0.34778 38 A22 0.00817 0.04836 -0.00018 0.36718 39 A23 0.00654 -0.02440 0.00023 0.38712 40 A24 -0.00608 -0.03875 -0.00017 0.38933 41 A25 0.06485 0.07561 0.00002 0.41611 42 A26 0.02573 0.04511 -0.00057 0.51848 43 A27 0.04504 0.04095 0.000001000.00000 44 A28 -0.01411 -0.03954 0.000001000.00000 45 A29 -0.03725 -0.03183 0.000001000.00000 46 A30 -0.01835 -0.01195 0.000001000.00000 47 D1 0.10476 0.01563 0.000001000.00000 48 D2 0.07446 0.04095 0.000001000.00000 49 D3 0.18602 0.12293 0.000001000.00000 50 D4 0.15572 0.14825 0.000001000.00000 51 D5 0.05696 -0.05691 0.000001000.00000 52 D6 0.02666 -0.03159 0.000001000.00000 53 D7 0.00158 0.01005 0.000001000.00000 54 D8 -0.00201 0.02553 0.000001000.00000 55 D9 0.00550 0.02253 0.000001000.00000 56 D10 -0.04594 -0.01053 0.000001000.00000 57 D11 -0.04953 0.00495 0.000001000.00000 58 D12 -0.04202 0.00195 0.000001000.00000 59 D13 0.01541 0.00168 0.000001000.00000 60 D14 0.01182 0.01716 0.000001000.00000 61 D15 0.01933 0.01416 0.000001000.00000 62 D16 0.00016 0.06421 0.000001000.00000 63 D17 0.20085 0.12929 0.000001000.00000 64 D18 -0.05083 -0.12880 0.000001000.00000 65 D19 0.02799 0.03674 0.000001000.00000 66 D20 0.22868 0.10182 0.000001000.00000 67 D21 -0.02301 -0.15627 0.000001000.00000 68 D22 -0.00138 0.01475 0.000001000.00000 69 D23 -0.00214 0.02094 0.000001000.00000 70 D24 0.01832 0.02304 0.000001000.00000 71 D25 -0.13610 0.02065 0.000001000.00000 72 D26 -0.13686 0.02683 0.000001000.00000 73 D27 -0.11640 0.02893 0.000001000.00000 74 D28 0.04151 0.01195 0.000001000.00000 75 D29 0.04075 0.01813 0.000001000.00000 76 D30 0.06121 0.02023 0.000001000.00000 77 D31 0.00823 -0.06547 0.000001000.00000 78 D32 -0.01650 -0.01194 0.000001000.00000 79 D33 0.04506 0.12912 0.000001000.00000 80 D34 0.02033 0.18265 0.000001000.00000 81 D35 -0.10225 -0.13025 0.000001000.00000 82 D36 -0.12698 -0.07672 0.000001000.00000 83 D37 -0.10232 -0.03249 0.000001000.00000 84 D38 -0.03766 0.05322 0.000001000.00000 85 D39 -0.18622 -0.12144 0.000001000.00000 86 D40 -0.07503 -0.08310 0.000001000.00000 87 D41 -0.01037 0.00261 0.000001000.00000 88 D42 -0.15893 -0.17205 0.000001000.00000 RFO step: Lambda0=5.580377750D-09 Lambda=-2.03107368D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00221118 RMS(Int)= 0.00000197 Iteration 2 RMS(Cart)= 0.00000256 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 2.61061 -0.00019 0.00000 -0.00036 -0.00036 2.61025 R2 4.04181 0.00019 0.00000 0.00057 0.00057 4.04238 R3 2.02942 0.00002 0.00000 0.00009 0.00009 2.02951 R4 2.03011 -0.00003 0.00000 -0.00009 -0.00009 2.03001 R5 2.61114 -0.00010 0.00000 0.00001 0.00001 2.61114 R6 2.03425 -0.00009 0.00000 -0.00020 -0.00020 2.03405 R7 4.04033 0.00003 0.00000 -0.00072 -0.00072 4.03961 R8 2.02942 0.00002 0.00000 0.00006 0.00006 2.02948 R9 2.03004 -0.00001 0.00000 -0.00003 -0.00003 2.03001 R10 2.61178 -0.00047 0.00000 -0.00103 -0.00103 2.61076 R11 2.03020 -0.00005 0.00000 -0.00017 -0.00017 2.03003 R12 2.02945 0.00000 0.00000 0.00002 0.00002 2.02947 R13 2.61100 -0.00031 0.00000 -0.00093 -0.00093 2.61006 R14 2.03429 -0.00011 0.00000 -0.00027 -0.00027 2.03402 R15 2.03006 -0.00002 0.00000 -0.00002 -0.00002 2.03003 R16 2.02950 -0.00001 0.00000 -0.00003 -0.00003 2.02948 A1 1.80472 -0.00005 0.00000 -0.00019 -0.00019 1.80453 A2 2.08806 0.00001 0.00000 0.00007 0.00007 2.08814 A3 2.07436 0.00000 0.00000 0.00002 0.00002 2.07438 A4 1.76408 0.00002 0.00000 0.00014 0.00014 1.76422 A5 1.59546 0.00000 0.00000 -0.00026 -0.00026 1.59519 A6 2.00137 0.00001 0.00000 0.00006 0.00006 2.00143 A7 2.12357 -0.00002 0.00000 -0.00028 -0.00028 2.12329 A8 2.05026 -0.00001 0.00000 -0.00001 -0.00001 2.05026 A9 2.05002 0.00001 0.00000 0.00016 0.00016 2.05018 A10 1.80517 -0.00003 0.00000 -0.00027 -0.00028 1.80490 A11 2.08746 0.00001 0.00000 0.00039 0.00039 2.08784 A12 2.07419 0.00001 0.00000 -0.00021 -0.00021 2.07399 A13 1.76470 0.00001 0.00000 -0.00065 -0.00065 1.76405 A14 1.59527 0.00002 0.00000 0.00071 0.00071 1.59598 A15 2.00170 -0.00002 0.00000 -0.00007 -0.00007 2.00164 A16 1.80483 0.00008 0.00000 0.00032 0.00032 1.80516 A17 1.59590 -0.00002 0.00000 0.00001 0.00001 1.59592 A18 1.76449 -0.00003 0.00000 -0.00018 -0.00017 1.76431 A19 2.07357 0.00001 0.00000 0.00037 0.00037 2.07394 A20 2.08845 -0.00005 0.00000 -0.00062 -0.00062 2.08783 A21 2.00125 0.00003 0.00000 0.00020 0.00020 2.00145 A22 2.12350 -0.00001 0.00000 -0.00030 -0.00030 2.12320 A23 2.05028 -0.00002 0.00000 -0.00005 -0.00004 2.05024 A24 2.05011 0.00001 0.00000 0.00030 0.00030 2.05041 A25 1.80483 0.00003 0.00000 -0.00024 -0.00025 1.80458 A26 1.59532 -0.00004 0.00000 0.00012 0.00012 1.59544 A27 1.76441 -0.00001 0.00000 -0.00040 -0.00040 1.76401 A28 2.07471 -0.00002 0.00000 -0.00043 -0.00043 2.07429 A29 2.08770 0.00000 0.00000 0.00043 0.00043 2.08813 A30 2.00124 0.00003 0.00000 0.00026 0.00026 2.00150 D1 1.13044 -0.00004 0.00000 -0.00144 -0.00144 1.12900 D2 -1.63855 0.00001 0.00000 -0.00109 -0.00109 -1.63964 D3 3.07246 -0.00004 0.00000 -0.00136 -0.00136 3.07110 D4 0.30347 0.00001 0.00000 -0.00102 -0.00102 0.30245 D5 -0.60127 0.00000 0.00000 -0.00102 -0.00102 -0.60229 D6 2.91293 0.00005 0.00000 -0.00068 -0.00068 2.91225 D7 -0.00230 -0.00001 0.00000 0.00339 0.00339 0.00109 D8 -2.09945 0.00002 0.00000 0.00384 0.00384 -2.09561 D9 2.16827 0.00000 0.00000 0.00360 0.00360 2.17187 D10 -2.17309 -0.00001 0.00000 0.00333 0.00333 -2.16976 D11 2.01294 0.00002 0.00000 0.00378 0.00378 2.01672 D12 -0.00252 0.00000 0.00000 0.00353 0.00353 0.00101 D13 2.09451 -0.00002 0.00000 0.00331 0.00331 2.09782 D14 -0.00264 0.00001 0.00000 0.00376 0.00376 0.00112 D15 -2.01811 -0.00001 0.00000 0.00351 0.00351 -2.01459 D16 -1.12836 0.00001 0.00000 -0.00190 -0.00190 -1.13026 D17 -3.07117 0.00001 0.00000 -0.00108 -0.00108 -3.07225 D18 0.60335 0.00002 0.00000 -0.00129 -0.00129 0.60206 D19 1.64068 -0.00005 0.00000 -0.00227 -0.00227 1.63841 D20 -0.30213 -0.00004 0.00000 -0.00146 -0.00146 -0.30359 D21 -2.91079 -0.00003 0.00000 -0.00167 -0.00167 -2.91246 D22 -0.00226 -0.00001 0.00000 0.00324 0.00324 0.00099 D23 2.09388 0.00001 0.00000 0.00368 0.00368 2.09756 D24 -2.17369 0.00003 0.00000 0.00387 0.00387 -2.16982 D25 2.16831 0.00000 0.00000 0.00329 0.00329 2.17159 D26 -2.01874 0.00001 0.00000 0.00373 0.00373 -2.01502 D27 -0.00313 0.00003 0.00000 0.00391 0.00391 0.00079 D28 -2.09892 -0.00001 0.00000 0.00330 0.00330 -2.09562 D29 -0.00278 0.00000 0.00000 0.00374 0.00374 0.00096 D30 2.01283 0.00002 0.00000 0.00393 0.00393 2.01676 D31 1.13036 0.00000 0.00000 -0.00104 -0.00104 1.12932 D32 -1.63882 0.00004 0.00000 -0.00096 -0.00096 -1.63978 D33 -0.60169 -0.00002 0.00000 -0.00137 -0.00137 -0.60306 D34 2.91232 0.00001 0.00000 -0.00129 -0.00129 2.91103 D35 3.07315 0.00000 0.00000 -0.00133 -0.00133 3.07182 D36 0.30397 0.00004 0.00000 -0.00125 -0.00125 0.30273 D37 -1.12804 0.00000 0.00000 -0.00205 -0.00205 -1.13009 D38 0.60368 -0.00003 0.00000 -0.00219 -0.00219 0.60149 D39 -3.07037 -0.00001 0.00000 -0.00159 -0.00159 -3.07195 D40 1.64117 -0.00004 0.00000 -0.00220 -0.00220 1.63897 D41 -2.91029 -0.00007 0.00000 -0.00234 -0.00235 -2.91264 D42 -0.30116 -0.00005 0.00000 -0.00174 -0.00174 -0.30290 Item Value Threshold Converged? Maximum Force 0.000470 0.000450 NO RMS Force 0.000074 0.000300 YES Maximum Displacement 0.007343 0.001800 NO RMS Displacement 0.002211 0.001200 NO Predicted change in Energy=-1.013248D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.953526 0.709615 -2.469666 2 6 0 0.055022 1.186418 -1.655146 3 6 0 0.665025 0.383314 -0.710597 4 6 0 -0.913977 -0.054582 0.662225 5 6 0 -1.997857 0.615914 0.129001 6 6 0 -2.533265 0.269449 -1.096141 7 1 0 -1.449798 1.378638 -3.147559 8 1 0 0.120110 2.251961 -1.517456 9 1 0 -2.197196 1.608145 0.495451 10 1 0 -2.534399 -0.764512 -1.387571 11 1 0 -3.334590 0.852746 -1.509688 12 1 0 -0.916566 -0.313261 -2.795769 13 1 0 1.400789 0.804310 -0.051211 14 1 0 0.801868 -0.659747 -0.928037 15 1 0 -0.816357 -1.108795 0.480252 16 1 0 -0.483472 0.282588 1.586536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381287 0.000000 3 C 2.412572 1.381757 0.000000 4 C 3.224020 2.801651 2.137671 0.000000 5 C 2.802228 2.779023 2.801779 1.381552 0.000000 6 C 2.139134 2.802240 3.223456 2.412248 1.381186 7 H 1.073972 2.128080 3.376674 4.105566 3.408513 8 H 2.106711 1.076372 2.107082 3.337737 3.142173 9 H 3.338561 3.142516 3.338722 2.106923 1.076356 10 H 2.417259 3.253126 3.465850 2.707661 2.119775 11 H 2.571286 3.409100 4.105585 3.376361 2.127968 12 H 1.074237 2.119915 2.708245 3.467656 3.253742 13 H 3.376491 2.128310 1.073953 2.569986 3.408631 14 H 2.707986 2.120093 1.074237 2.416461 3.253168 15 H 3.468061 3.253802 2.416403 1.074248 2.119891 16 H 4.105616 3.408136 2.570216 1.073951 2.128115 6 7 8 9 10 6 C 0.000000 7 H 2.571481 0.000000 8 H 3.338901 2.425807 0.000000 9 H 2.106707 3.725963 3.136272 0.000000 10 H 1.074248 2.977753 4.020249 3.047783 0.000000 11 H 1.073954 2.551789 3.727307 2.425877 1.808519 12 H 2.417023 1.808484 3.047810 4.020441 2.191810 13 H 4.105452 4.247713 2.426047 3.726994 4.442158 14 H 3.466234 3.761821 3.047992 4.020452 3.369396 15 H 2.707830 4.444050 4.020260 3.047738 2.561047 16 H 3.376179 4.954469 3.725252 2.425781 3.761387 11 12 13 14 15 11 H 0.000000 12 H 2.976645 0.000000 13 H 4.955130 3.761875 0.000000 14 H 4.442549 2.561541 1.808589 0.000000 15 H 3.761515 3.372718 2.976267 2.191706 0.000000 16 H 4.247418 4.443782 2.550460 2.977108 1.808487 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 -1.070562 -1.205558 -0.177869 2 6 0 -1.389537 0.001056 0.413986 3 6 0 -1.067876 1.207013 -0.178850 4 6 0 1.069794 1.205495 -0.177846 5 6 0 1.389485 -0.001248 0.413978 6 6 0 1.068571 -1.206752 -0.178853 7 1 0 -1.277277 -2.122811 0.341101 8 1 0 -1.567961 0.001631 1.475466 9 1 0 1.568309 -0.001759 1.475375 10 1 0 1.094506 -1.280623 -1.250244 11 1 0 1.274510 -2.124785 0.339011 12 1 0 -1.097304 -1.280593 -1.249149 13 1 0 -1.273724 2.124900 0.339307 14 1 0 -1.094373 1.280946 -1.250212 15 1 0 1.097332 1.280422 -1.249124 16 1 0 1.276735 2.122632 0.341197 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5359830 3.7615907 2.3816239 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8724581745 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.49D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Chair+Boat Transition Structures\Exercise (e)\QST2_Trial2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000012 0.000002 0.001073 Ang= -0.12 deg. Keep R1 ints in memory in canonical form, NReq=4724547. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602802005 A.U. after 10 cycles NFock= 10 Conv=0.35D-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 0.000202039 0.000104810 -0.000205451 2 6 0.000099450 -0.000068274 -0.000105133 3 6 -0.000086823 0.000084816 0.000069965 4 6 0.000201058 -0.000024555 0.000060881 5 6 -0.000199415 -0.000023165 0.000060376 6 6 -0.000318166 -0.000011860 0.000127348 7 1 0.000014913 -0.000003497 0.000014577 8 1 -0.000055696 -0.000017803 0.000059760 9 1 0.000066985 0.000037722 -0.000069104 10 1 0.000048716 0.000008042 -0.000036702 11 1 0.000006578 -0.000000740 -0.000004712 12 1 -0.000033056 -0.000023572 0.000043272 13 1 0.000028382 -0.000014508 -0.000029408 14 1 0.000026844 -0.000011652 -0.000006836 15 1 0.000020025 -0.000012124 -0.000002231 16 1 -0.000021834 -0.000023640 0.000023397 ------------------------------------------------------------------- Cartesian Forces: Max 0.000318166 RMS 0.000088498 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000246967 RMS 0.000042094 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 10 11 12 13 14 15 16 18 19 20 21 22 23 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.04927 0.00220 0.01413 0.01876 0.02046 Eigenvalues --- 0.02258 0.03630 0.04137 0.05235 0.05998 Eigenvalues --- 0.06336 0.06533 0.06561 0.07121 0.07385 Eigenvalues --- 0.07936 0.08182 0.08354 0.08761 0.09171 Eigenvalues --- 0.09866 0.10223 0.14983 0.15008 0.15791 Eigenvalues --- 0.18352 0.19286 0.25705 0.34443 0.34457 Eigenvalues --- 0.34461 0.34463 0.34466 0.34472 0.34606 Eigenvalues --- 0.34630 0.34771 0.36458 0.38785 0.39006 Eigenvalues --- 0.41607 0.520491000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 D34 D42 D4 1 0.66858 -0.37864 0.16226 -0.16098 0.15223 D17 R10 R5 D3 D35 1 0.14311 -0.14248 -0.14162 0.14140 -0.13189 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05414 0.10388 -0.00013 -0.04927 2 R2 -0.47677 -0.37864 0.00000 0.00220 3 R3 0.00658 0.00173 -0.00003 0.01413 4 R4 0.00556 0.00385 0.00003 0.01876 5 R5 -0.03703 -0.14162 -0.00001 0.02046 6 R6 0.00208 -0.01149 0.00007 0.02258 7 R7 0.56706 0.66858 0.00001 0.03630 8 R8 -0.00138 -0.00088 -0.00001 0.04137 9 R9 -0.00041 -0.00682 -0.00001 0.05235 10 R10 -0.04237 -0.14248 0.00000 0.05998 11 R11 -0.00042 -0.00943 0.00001 0.06336 12 R12 -0.00138 -0.00429 0.00000 0.06533 13 R13 0.04784 0.11258 0.00001 0.06561 14 R14 0.00208 -0.01073 -0.00002 0.07121 15 R15 0.00556 0.00206 0.00000 0.07385 16 R16 0.00658 0.00227 0.00002 0.07936 17 A1 0.07616 0.10319 0.00002 0.08182 18 A2 0.00815 -0.03039 0.00000 0.08354 19 A3 0.00054 -0.03621 0.00003 0.08761 20 A4 0.01912 0.04748 -0.00002 0.09171 21 A5 0.00185 0.02884 0.00000 0.09866 22 A6 -0.06242 -0.02725 0.00001 0.10223 23 A7 0.01026 0.03086 -0.00002 0.14983 24 A8 -0.00636 -0.01984 0.00001 0.15008 25 A9 0.00580 -0.01351 -0.00005 0.15791 26 A10 -0.13497 -0.08811 0.00019 0.18352 27 A11 -0.04751 0.04068 0.00002 0.19286 28 A12 -0.02873 0.05473 0.00018 0.25705 29 A13 -0.06672 -0.01648 0.00000 0.34443 30 A14 0.03278 -0.12581 0.00000 0.34457 31 A15 0.17369 0.02185 0.00000 0.34461 32 A16 -0.11843 -0.08894 -0.00001 0.34463 33 A17 0.02521 -0.12630 -0.00001 0.34466 34 A18 -0.03678 -0.01728 -0.00001 0.34472 35 A19 0.01129 0.05222 -0.00003 0.34606 36 A20 0.03930 0.03501 -0.00001 0.34630 37 A21 0.01863 0.03175 0.00002 0.34771 38 A22 0.00836 0.03921 -0.00007 0.36458 39 A23 0.00646 -0.01880 0.00010 0.38785 40 A24 -0.00620 -0.03158 0.00016 0.39006 41 A25 0.06492 0.08644 -0.00001 0.41607 42 A26 0.02569 0.04570 0.00011 0.52049 43 A27 0.04503 0.05023 0.000001000.00000 44 A28 -0.01400 -0.04126 0.000001000.00000 45 A29 -0.03729 -0.03572 0.000001000.00000 46 A30 -0.01835 -0.01711 0.000001000.00000 47 D1 0.10477 0.02418 0.000001000.00000 48 D2 0.07449 0.03501 0.000001000.00000 49 D3 0.18604 0.14140 0.000001000.00000 50 D4 0.15576 0.15223 0.000001000.00000 51 D5 0.05695 -0.05971 0.000001000.00000 52 D6 0.02667 -0.04888 0.000001000.00000 53 D7 0.00145 -0.01219 0.000001000.00000 54 D8 -0.00223 0.00314 0.000001000.00000 55 D9 0.00530 0.00420 0.000001000.00000 56 D10 -0.04610 -0.04002 0.000001000.00000 57 D11 -0.04979 -0.02470 0.000001000.00000 58 D12 -0.04226 -0.02364 0.000001000.00000 59 D13 0.01522 -0.02437 0.000001000.00000 60 D14 0.01154 -0.00905 0.000001000.00000 61 D15 0.01907 -0.00799 0.000001000.00000 62 D16 0.00041 0.08006 0.000001000.00000 63 D17 0.20108 0.14311 0.000001000.00000 64 D18 -0.05066 -0.10391 0.000001000.00000 65 D19 0.02822 0.06794 0.000001000.00000 66 D20 0.22888 0.13099 0.000001000.00000 67 D21 -0.02285 -0.11603 0.000001000.00000 68 D22 -0.00175 -0.00681 0.000001000.00000 69 D23 -0.00252 -0.00403 0.000001000.00000 70 D24 0.01792 -0.00248 0.000001000.00000 71 D25 -0.13638 -0.00416 0.000001000.00000 72 D26 -0.13714 -0.00137 0.000001000.00000 73 D27 -0.11671 0.00018 0.000001000.00000 74 D28 0.04126 -0.01253 0.000001000.00000 75 D29 0.04050 -0.00975 0.000001000.00000 76 D30 0.06093 -0.00819 0.000001000.00000 77 D31 0.00808 -0.06453 0.000001000.00000 78 D32 -0.01656 -0.02362 0.000001000.00000 79 D33 0.04503 0.12135 0.000001000.00000 80 D34 0.02038 0.16226 0.000001000.00000 81 D35 -0.10226 -0.13189 0.000001000.00000 82 D36 -0.12690 -0.09098 0.000001000.00000 83 D37 -0.10204 -0.01636 0.000001000.00000 84 D38 -0.03740 0.07589 0.000001000.00000 85 D39 -0.18598 -0.12267 0.000001000.00000 86 D40 -0.07481 -0.05468 0.000001000.00000 87 D41 -0.01018 0.03757 0.000001000.00000 88 D42 -0.15876 -0.16098 0.000001000.00000 RFO step: Lambda0=3.627572480D-07 Lambda=-8.61959371D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00041073 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61025 0.00000 0.00000 0.00022 0.00022 2.61047 R2 4.04238 0.00025 0.00000 0.00087 0.00087 4.04325 R3 2.02951 -0.00002 0.00000 -0.00007 -0.00007 2.02944 R4 2.03001 0.00001 0.00000 0.00003 0.00003 2.03004 R5 2.61114 -0.00001 0.00000 -0.00041 -0.00041 2.61073 R6 2.03405 -0.00001 0.00000 0.00002 0.00002 2.03406 R7 4.03961 0.00001 0.00000 0.00292 0.00292 4.04253 R8 2.02948 0.00000 0.00000 -0.00006 -0.00006 2.02942 R9 2.03001 0.00002 0.00000 -0.00002 -0.00002 2.03000 R10 2.61076 0.00020 0.00000 0.00011 0.00011 2.61086 R11 2.03003 0.00001 0.00000 -0.00001 -0.00001 2.03002 R12 2.02947 0.00000 0.00000 -0.00002 -0.00002 2.02945 R13 2.61006 0.00007 0.00000 0.00042 0.00042 2.61048 R14 2.03402 0.00000 0.00000 0.00006 0.00006 2.03408 R15 2.03003 0.00000 0.00000 0.00001 0.00001 2.03004 R16 2.02948 0.00000 0.00000 -0.00002 -0.00002 2.02946 A1 1.80453 0.00000 0.00000 0.00003 0.00003 1.80456 A2 2.08814 0.00000 0.00000 -0.00004 -0.00004 2.08810 A3 2.07438 0.00001 0.00000 0.00007 0.00007 2.07445 A4 1.76422 0.00001 0.00000 -0.00021 -0.00021 1.76401 A5 1.59519 -0.00003 0.00000 -0.00011 -0.00011 1.59508 A6 2.00143 0.00001 0.00000 0.00012 0.00012 2.00155 A7 2.12329 0.00008 0.00000 0.00012 0.00012 2.12341 A8 2.05026 -0.00003 0.00000 -0.00004 -0.00004 2.05022 A9 2.05018 -0.00005 0.00000 -0.00009 -0.00009 2.05009 A10 1.80490 0.00004 0.00000 -0.00038 -0.00038 1.80452 A11 2.08784 -0.00001 0.00000 0.00032 0.00032 2.08816 A12 2.07399 0.00000 0.00000 0.00006 0.00006 2.07404 A13 1.76405 0.00001 0.00000 -0.00012 -0.00012 1.76393 A14 1.59598 0.00000 0.00000 -0.00063 -0.00063 1.59535 A15 2.00164 -0.00001 0.00000 0.00019 0.00019 2.00183 A16 1.80516 -0.00001 0.00000 -0.00054 -0.00054 1.80462 A17 1.59592 0.00000 0.00000 -0.00065 -0.00065 1.59526 A18 1.76431 0.00002 0.00000 -0.00006 -0.00006 1.76425 A19 2.07394 0.00001 0.00000 0.00023 0.00023 2.07418 A20 2.08783 0.00000 0.00000 0.00027 0.00027 2.08810 A21 2.00145 -0.00001 0.00000 0.00014 0.00014 2.00158 A22 2.12320 0.00006 0.00000 0.00043 0.00043 2.12363 A23 2.05024 -0.00003 0.00000 -0.00019 -0.00019 2.05005 A24 2.05041 -0.00004 0.00000 -0.00034 -0.00034 2.05007 A25 1.80458 -0.00005 0.00000 -0.00023 -0.00023 1.80435 A26 1.59544 -0.00003 0.00000 -0.00002 -0.00002 1.59542 A27 1.76401 0.00003 0.00000 -0.00018 -0.00018 1.76384 A28 2.07429 0.00002 0.00000 0.00018 0.00018 2.07446 A29 2.08813 0.00001 0.00000 -0.00004 -0.00004 2.08808 A30 2.00150 0.00000 0.00000 0.00010 0.00010 2.00160 D1 1.12900 -0.00002 0.00000 0.00076 0.00076 1.12976 D2 -1.63964 0.00001 0.00000 0.00079 0.00079 -1.63885 D3 3.07110 -0.00001 0.00000 0.00049 0.00049 3.07159 D4 0.30245 0.00002 0.00000 0.00053 0.00053 0.30298 D5 -0.60229 0.00002 0.00000 0.00085 0.00085 -0.60144 D6 2.91225 0.00005 0.00000 0.00089 0.00089 2.91313 D7 0.00109 0.00000 0.00000 -0.00031 -0.00031 0.00078 D8 -2.09561 0.00000 0.00000 -0.00045 -0.00045 -2.09606 D9 2.17187 0.00000 0.00000 -0.00052 -0.00052 2.17134 D10 -2.16976 0.00000 0.00000 -0.00019 -0.00019 -2.16995 D11 2.01672 0.00000 0.00000 -0.00033 -0.00033 2.01639 D12 0.00101 0.00001 0.00000 -0.00040 -0.00040 0.00061 D13 2.09782 0.00000 0.00000 -0.00027 -0.00027 2.09755 D14 0.00112 0.00000 0.00000 -0.00041 -0.00041 0.00071 D15 -2.01459 0.00000 0.00000 -0.00048 -0.00048 -2.01507 D16 -1.13026 0.00001 0.00000 -0.00043 -0.00043 -1.13068 D17 -3.07225 -0.00002 0.00000 -0.00016 -0.00016 -3.07241 D18 0.60206 0.00003 0.00000 -0.00138 -0.00138 0.60068 D19 1.63841 -0.00002 0.00000 -0.00045 -0.00045 1.63796 D20 -0.30359 -0.00005 0.00000 -0.00018 -0.00018 -0.30377 D21 -2.91246 0.00001 0.00000 -0.00140 -0.00140 -2.91386 D22 0.00099 -0.00001 0.00000 0.00011 0.00011 0.00109 D23 2.09756 0.00000 0.00000 0.00007 0.00007 2.09764 D24 -2.16982 0.00000 0.00000 0.00005 0.00005 -2.16977 D25 2.17159 0.00000 0.00000 0.00026 0.00026 2.17185 D26 -2.01502 0.00001 0.00000 0.00022 0.00022 -2.01479 D27 0.00079 0.00000 0.00000 0.00020 0.00020 0.00099 D28 -2.09562 -0.00001 0.00000 0.00029 0.00029 -2.09532 D29 0.00096 0.00000 0.00000 0.00026 0.00026 0.00122 D30 2.01676 -0.00001 0.00000 0.00024 0.00024 2.01700 D31 1.12932 -0.00001 0.00000 0.00026 0.00026 1.12957 D32 -1.63978 0.00003 0.00000 0.00062 0.00062 -1.63916 D33 -0.60306 -0.00001 0.00000 0.00128 0.00128 -0.60178 D34 2.91103 0.00004 0.00000 0.00164 0.00164 2.91267 D35 3.07182 0.00000 0.00000 -0.00007 -0.00007 3.07175 D36 0.30273 0.00005 0.00000 0.00029 0.00029 0.30302 D37 -1.13009 0.00005 0.00000 -0.00029 -0.00029 -1.13038 D38 0.60149 -0.00002 0.00000 -0.00039 -0.00039 0.60110 D39 -3.07195 0.00004 0.00000 0.00011 0.00011 -3.07184 D40 1.63897 0.00001 0.00000 -0.00062 -0.00062 1.63834 D41 -2.91264 -0.00006 0.00000 -0.00072 -0.00072 -2.91336 D42 -0.30290 0.00000 0.00000 -0.00022 -0.00022 -0.30312 Item Value Threshold Converged? Maximum Force 0.000247 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.001223 0.001800 YES RMS Displacement 0.000411 0.001200 YES Predicted change in Energy=-2.495654D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3813 1.3382 1.5074 -DE/DX = 0.0 ! ! R2 R(1,6) 2.1391 3.3833 1.5554 -DE/DX = 0.0002 ! ! R3 R(1,7) 1.074 1.086 1.1001 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0742 1.0878 1.0984 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3818 1.5074 1.3382 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0764 1.0916 1.0916 -DE/DX = 0.0 ! ! R7 R(3,4) 2.1377 1.5554 3.3833 -DE/DX = 0.0 ! ! R8 R(3,13) 1.074 1.1001 1.086 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0742 1.0984 1.0878 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3816 1.5074 1.3382 -DE/DX = 0.0002 ! ! R11 R(4,15) 1.0742 1.0984 1.0878 -DE/DX = 0.0 ! ! R12 R(4,16) 1.074 1.1001 1.086 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3812 1.3382 1.5074 -DE/DX = 0.0001 ! ! R14 R(5,9) 1.0764 1.0916 1.0916 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0742 1.0878 1.0984 -DE/DX = 0.0 ! ! R16 R(6,11) 1.074 1.086 1.1001 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.3919 60.8313 100.0 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.6415 121.9992 127.8343 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.8534 121.7107 119.4822 -DE/DX = 0.0 ! ! A4 A(6,1,7) 101.0825 98.155 104.6914 -DE/DX = 0.0 ! ! A5 A(6,1,12) 91.3979 112.1081 105.9727 -DE/DX = 0.0 ! ! A6 A(7,1,12) 114.6734 116.2897 96.7217 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.6553 125.2095 125.2095 -DE/DX = 0.0001 ! ! A8 A(1,2,8) 117.471 119.2286 115.5586 -DE/DX = 0.0 ! ! A9 A(3,2,8) 117.4666 115.5586 119.2286 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.4131 100.0 60.8313 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.6247 155.3086 121.9992 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.8306 134.7128 121.7107 -DE/DX = 0.0 ! ! A13 A(4,3,13) 101.0726 104.6914 98.155 -DE/DX = 0.0 ! ! A14 A(4,3,14) 91.443 105.9727 112.1081 -DE/DX = 0.0 ! ! A15 A(13,3,14) 114.6854 36.121 116.2897 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.4279 100.0 60.8313 -DE/DX = 0.0 ! ! A17 A(3,4,15) 91.4392 112.7441 112.1081 -DE/DX = 0.0 ! ! A18 A(3,4,16) 101.0877 111.297 98.155 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.8281 113.1268 121.7107 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.6239 113.0203 121.9992 -DE/DX = 0.0 ! ! A21 A(15,4,16) 114.6746 106.7425 116.2897 -DE/DX = 0.0 ! ! A22 A(4,5,6) 121.6504 125.2095 125.2095 -DE/DX = 0.0001 ! ! A23 A(4,5,9) 117.4699 115.5586 119.2286 -DE/DX = 0.0 ! ! A24 A(6,5,9) 117.4801 119.2286 115.5586 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.395 60.8313 100.0 -DE/DX = -0.0001 ! ! A26 A(1,6,10) 91.4119 112.1081 112.7441 -DE/DX = 0.0 ! ! A27 A(1,6,11) 101.0703 98.155 111.297 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.8479 121.7107 113.1268 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.6408 121.9992 113.0203 -DE/DX = 0.0 ! ! A30 A(10,6,11) 114.6775 116.2897 106.7425 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.6872 98.655 118.7697 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -93.9446 -80.6581 -60.5658 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 175.961 179.61 -123.6487 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 17.3291 0.2969 57.0158 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -34.5086 -0.6549 3.8923 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 166.8595 -179.968 -175.4432 -DE/DX = 0.0001 ! ! D7 D(2,1,6,5) 0.0627 0.0 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -120.0696 -115.0241 -120.4225 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 124.4389 122.2137 119.6652 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -124.3181 -122.2137 -133.64 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) 115.5496 122.7623 105.9375 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) 0.058 0.0 -13.9748 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) 120.1962 115.0241 124.77 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) 0.0639 0.0 4.3475 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) -115.4276 -122.7623 -115.5648 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -64.7589 -118.7697 -98.655 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) -176.0272 61.2303 -179.61 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) 34.4957 5.825 0.6549 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) 93.8739 60.5658 80.6581 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) -17.3944 -119.4342 -0.2969 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) -166.8716 -174.8395 179.968 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) 0.0564 0.0 0.0 -DE/DX = 0.0 ! ! D23 D(2,3,4,15) 120.1815 120.4225 115.0241 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) -124.3216 -119.6652 -122.2137 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) 124.423 180.0 122.2137 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) -115.4519 -59.5775 -122.7623 -DE/DX = 0.0 ! ! D27 D(13,3,4,16) 0.045 60.3348 0.0 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) -120.0699 -142.52 -115.0241 -DE/DX = 0.0 ! ! D29 D(14,3,4,15) 0.0551 -22.0975 0.0 -DE/DX = 0.0 ! ! D30 D(14,3,4,16) 115.552 97.8148 122.7623 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 64.7051 118.7697 98.655 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) -93.9522 -60.5658 -80.6581 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) -34.5529 -1.3755 -0.6549 -DE/DX = 0.0 ! ! D34 D(15,4,5,9) 166.7898 179.289 -179.968 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) 176.0023 -122.8296 179.61 -DE/DX = 0.0 ! ! D36 D(16,4,5,9) 17.3449 57.8349 0.2969 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -64.7495 -98.655 -118.7697 -DE/DX = 0.0001 ! ! D38 D(4,5,6,10) 34.4629 0.6549 1.3755 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) -176.01 -179.61 122.8296 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) 93.9058 80.6581 60.5658 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) -166.8818 179.968 -179.289 -DE/DX = -0.0001 ! ! D42 D(9,5,6,11) -17.3547 -0.2969 -57.8349 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.953526 0.709615 -2.469666 2 6 0 0.055022 1.186418 -1.655146 3 6 0 0.665025 0.383314 -0.710597 4 6 0 -0.913977 -0.054582 0.662225 5 6 0 -1.997857 0.615914 0.129001 6 6 0 -2.533265 0.269449 -1.096141 7 1 0 -1.449798 1.378638 -3.147559 8 1 0 0.120110 2.251961 -1.517456 9 1 0 -2.197196 1.608145 0.495451 10 1 0 -2.534399 -0.764512 -1.387571 11 1 0 -3.334590 0.852746 -1.509688 12 1 0 -0.916566 -0.313261 -2.795769 13 1 0 1.400789 0.804310 -0.051211 14 1 0 0.801868 -0.659747 -0.928037 15 1 0 -0.816357 -1.108795 0.480252 16 1 0 -0.483472 0.282588 1.586536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381287 0.000000 3 C 2.412572 1.381757 0.000000 4 C 3.224020 2.801651 2.137671 0.000000 5 C 2.802228 2.779023 2.801779 1.381552 0.000000 6 C 2.139134 2.802240 3.223456 2.412248 1.381186 7 H 1.073972 2.128080 3.376674 4.105566 3.408513 8 H 2.106711 1.076372 2.107082 3.337737 3.142173 9 H 3.338561 3.142516 3.338722 2.106923 1.076356 10 H 2.417259 3.253126 3.465850 2.707661 2.119775 11 H 2.571286 3.409100 4.105585 3.376361 2.127968 12 H 1.074237 2.119915 2.708245 3.467656 3.253742 13 H 3.376491 2.128310 1.073953 2.569986 3.408631 14 H 2.707986 2.120093 1.074237 2.416461 3.253168 15 H 3.468061 3.253802 2.416403 1.074248 2.119891 16 H 4.105616 3.408136 2.570216 1.073951 2.128115 6 7 8 9 10 6 C 0.000000 7 H 2.571481 0.000000 8 H 3.338901 2.425807 0.000000 9 H 2.106707 3.725963 3.136272 0.000000 10 H 1.074248 2.977753 4.020249 3.047783 0.000000 11 H 1.073954 2.551789 3.727307 2.425877 1.808519 12 H 2.417023 1.808484 3.047810 4.020441 2.191810 13 H 4.105452 4.247713 2.426047 3.726994 4.442158 14 H 3.466234 3.761821 3.047992 4.020452 3.369396 15 H 2.707830 4.444050 4.020260 3.047738 2.561047 16 H 3.376179 4.954469 3.725252 2.425781 3.761387 11 12 13 14 15 11 H 0.000000 12 H 2.976645 0.000000 13 H 4.955130 3.761875 0.000000 14 H 4.442549 2.561541 1.808589 0.000000 15 H 3.761515 3.372718 2.976267 2.191706 0.000000 16 H 4.247418 4.443782 2.550460 2.977108 1.808487 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 -1.070562 -1.205558 -0.177869 2 6 0 -1.389537 0.001056 0.413986 3 6 0 -1.067876 1.207013 -0.178850 4 6 0 1.069794 1.205495 -0.177846 5 6 0 1.389485 -0.001248 0.413978 6 6 0 1.068571 -1.206752 -0.178853 7 1 0 -1.277277 -2.122811 0.341101 8 1 0 -1.567961 0.001631 1.475466 9 1 0 1.568309 -0.001759 1.475375 10 1 0 1.094506 -1.280623 -1.250244 11 1 0 1.274510 -2.124785 0.339011 12 1 0 -1.097304 -1.280593 -1.249149 13 1 0 -1.273724 2.124900 0.339307 14 1 0 -1.094373 1.280946 -1.250212 15 1 0 1.097332 1.280422 -1.249124 16 1 0 1.276735 2.122632 0.341197 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5359830 3.7615907 2.3816239 ********************************************************************** 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 -- -11.16950 -11.16894 -11.16861 -11.16832 -11.15175 Alpha occ. eigenvalues -- -11.15084 -1.09249 -1.03906 -0.94477 -0.87845 Alpha occ. eigenvalues -- -0.77590 -0.72500 -0.66478 -0.62734 -0.61205 Alpha occ. eigenvalues -- -0.56337 -0.54063 -0.52312 -0.50432 -0.48518 Alpha occ. eigenvalues -- -0.47664 -0.31378 -0.29192 Alpha virt. eigenvalues -- 0.14543 0.17111 0.26436 0.28743 0.30578 Alpha virt. eigenvalues -- 0.31837 0.34077 0.35696 0.37643 0.38704 Alpha virt. eigenvalues -- 0.38931 0.42541 0.43031 0.48101 0.53538 Alpha virt. eigenvalues -- 0.59327 0.63303 0.84119 0.87179 0.96825 Alpha virt. eigenvalues -- 0.96901 0.98626 1.00508 1.01011 1.07040 Alpha virt. eigenvalues -- 1.08319 1.09486 1.12998 1.16187 1.18676 Alpha virt. eigenvalues -- 1.25678 1.25782 1.31749 1.32585 1.32652 Alpha virt. eigenvalues -- 1.36827 1.37302 1.37348 1.40841 1.41349 Alpha virt. eigenvalues -- 1.43862 1.46657 1.47395 1.61249 1.78612 Alpha virt. eigenvalues -- 1.84881 1.86748 1.97415 2.11128 2.63460 Alpha virt. eigenvalues -- 2.69689 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342704 0.439589 -0.105918 -0.020050 -0.033074 0.080545 2 C 0.439589 5.282295 0.438819 -0.033164 -0.086229 -0.033079 3 C -0.105918 0.438819 5.342847 0.081596 -0.033171 -0.020058 4 C -0.020050 -0.033164 0.081596 5.342958 0.438758 -0.106001 5 C -0.033074 -0.086229 -0.033171 0.438758 5.282417 0.439607 6 C 0.080545 -0.033079 -0.020058 -0.106001 0.439607 5.342670 7 H 0.392463 -0.044218 0.003250 0.000121 0.000419 -0.009492 8 H -0.043447 0.407774 -0.043427 0.000474 -0.000299 0.000474 9 H 0.000470 -0.000301 0.000476 -0.043429 0.407788 -0.043427 10 H -0.016330 -0.000081 0.000333 0.000913 -0.054346 0.395258 11 H -0.009504 0.000419 0.000121 0.003253 -0.044226 0.392468 12 H 0.395234 -0.054315 0.000908 0.000332 -0.000079 -0.016324 13 H 0.003251 -0.044195 0.392425 -0.009584 0.000421 0.000121 14 H 0.000922 -0.054297 0.395186 -0.016396 -0.000073 0.000335 15 H 0.000332 -0.000075 -0.016395 0.395206 -0.054321 0.000915 16 H 0.000121 0.000422 -0.009573 0.392445 -0.044214 0.003254 7 8 9 10 11 12 1 C 0.392463 -0.043447 0.000470 -0.016330 -0.009504 0.395234 2 C -0.044218 0.407774 -0.000301 -0.000081 0.000419 -0.054315 3 C 0.003250 -0.043427 0.000476 0.000333 0.000121 0.000908 4 C 0.000121 0.000474 -0.043429 0.000913 0.003253 0.000332 5 C 0.000419 -0.000299 0.407788 -0.054346 -0.044226 -0.000079 6 C -0.009492 0.000474 -0.043427 0.395258 0.392468 -0.016324 7 H 0.468349 -0.002371 -0.000007 0.000228 -0.000084 -0.023497 8 H -0.002371 0.469664 0.000040 -0.000006 -0.000007 0.002373 9 H -0.000007 0.000040 0.469622 0.002373 -0.002371 -0.000006 10 H 0.000228 -0.000006 0.002373 0.477433 -0.023488 -0.001590 11 H -0.000084 -0.000007 -0.002371 -0.023488 0.468340 0.000226 12 H -0.023497 0.002373 -0.000006 -0.001590 0.000226 0.477405 13 H -0.000059 -0.002365 -0.000007 -0.000004 -0.000001 -0.000029 14 H -0.000029 0.002371 -0.000006 -0.000070 -0.000004 0.001743 15 H -0.000004 -0.000006 0.002373 0.001745 -0.000029 -0.000070 16 H -0.000001 -0.000007 -0.002370 -0.000029 -0.000059 -0.000004 13 14 15 16 1 C 0.003251 0.000922 0.000332 0.000121 2 C -0.044195 -0.054297 -0.000075 0.000422 3 C 0.392425 0.395186 -0.016395 -0.009573 4 C -0.009584 -0.016396 0.395206 0.392445 5 C 0.000421 -0.000073 -0.054321 -0.044214 6 C 0.000121 0.000335 0.000915 0.003254 7 H -0.000059 -0.000029 -0.000004 -0.000001 8 H -0.002365 0.002371 -0.000006 -0.000007 9 H -0.000007 -0.000006 0.002373 -0.002370 10 H -0.000004 -0.000070 0.001745 -0.000029 11 H -0.000001 -0.000004 -0.000029 -0.000059 12 H -0.000029 0.001743 -0.000070 -0.000004 13 H 0.468355 -0.023465 0.000229 -0.000085 14 H -0.023465 0.477424 -0.001594 0.000231 15 H 0.000229 -0.001594 0.477439 -0.023476 16 H -0.000085 0.000231 -0.023476 0.468397 Mulliken charges: 1 1 C -0.427309 2 C -0.219365 3 C -0.427419 4 C -0.427431 5 C -0.219379 6 C -0.427266 7 H 0.214932 8 H 0.208764 9 H 0.208782 10 H 0.217661 11 H 0.214946 12 H 0.217693 13 H 0.214990 14 H 0.217722 15 H 0.217731 16 H 0.214948 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005317 2 C -0.010601 3 C 0.005293 4 C 0.005247 5 C -0.010597 6 C 0.005341 Electronic spatial extent (au): = 587.5543 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0007 Y= 0.0002 Z= -0.1585 Tot= 0.1585 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.8204 YY= -35.7184 ZZ= -36.1433 XY= 0.0062 XZ= 0.0002 YZ= 0.0019 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9263 YY= 3.1756 ZZ= 2.7507 XY= 0.0062 XZ= 0.0002 YZ= 0.0019 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0081 YYY= -0.0089 ZZZ= -1.4147 XYY= 0.0000 XXY= 0.0026 XXZ= 2.2548 XZZ= 0.0014 YZZ= -0.0003 YYZ= 1.4202 XYZ= -0.0023 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -434.8344 YYYY= -307.7216 ZZZZ= -89.1399 XXXY= 0.0438 XXXZ= 0.0036 YYYX= 0.0071 YYYZ= 0.0069 ZZZX= 0.0009 ZZZY= 0.0024 XXYY= -116.4308 XXZZ= -75.9309 YYZZ= -68.2231 XXYZ= 0.0007 YYXZ= -0.0002 ZZXY= 0.0083 N-N= 2.288724581745D+02 E-N=-9.960923133551D+02 KE= 2.312153354053D+02 1|1| IMPERIAL COLLEGE-CHWS-264|FTS|RHF|3-21G|C6H10|KFL13|07-Dec-2015|0 ||# opt=qst2 freq hf/3-21g geom=connectivity integral=grid=ultrafine|| Title Card Required||0,1|C,-0.9535259552,0.7096154884,-2.4696663062|C, 0.0550220133,1.1864182263,-1.655146371|C,0.6650248926,0.3833144477,-0. 7105965336|C,-0.9139772228,-0.0545822852,0.6622246209|C,-1.9978566311, 0.615914161,0.1290011719|C,-2.5332651872,0.2694489913,-1.0961413304|H, -1.4497975365,1.378638318,-3.1475587205|H,0.1201104895,2.2519609107,-1 .517455802|H,-2.1971956246,1.608144715,0.4954513966|H,-2.5343987979,-0 .7645124178,-1.3875713576|H,-3.3345898866,0.8527458928,-1.5096879853|H ,-0.9165662083,-0.313260862,-2.7957688976|H,1.4007891802,0.8043102257, -0.0512108165|H,0.8018683626,-0.6597474272,-0.9280366022|H,-0.81635739 31,-1.1087950349,0.4802516074|H,-0.483472015,0.2825881803,1.586535936| |Version=EM64W-G09RevD.01|State=1-A|HF=-231.602802|RMSD=3.526e-009|RMS F=8.850e-005|Dipole=0.0037823,-0.060494,-0.0145826|Quadrupole=-1.33208 13,1.778463,-0.4463818,-1.0060279,3.2142658,0.820469|PG=C01 [X(C6H10)] ||@ LET US REMEMBER, PLEASE, THAT THE SEARCH FOR THE CONSTITUTION OF THE WORLD IS ONE OF THE GREATEST AND NOBLEST PROBLEMS PRESENTED BY NATURE. -- GALILEO Job cpu time: 0 days 0 hours 1 minutes 37.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 07 17:07:00 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: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Chair+Boat Transition Structures\Exercise (e)\QST2_Trial2.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.9535259552,0.7096154884,-2.4696663062 C,0,0.0550220133,1.1864182263,-1.655146371 C,0,0.6650248926,0.3833144477,-0.7105965336 C,0,-0.9139772228,-0.0545822852,0.6622246209 C,0,-1.9978566311,0.615914161,0.1290011719 C,0,-2.5332651872,0.2694489913,-1.0961413304 H,0,-1.4497975365,1.378638318,-3.1475587205 H,0,0.1201104895,2.2519609107,-1.517455802 H,0,-2.1971956246,1.608144715,0.4954513966 H,0,-2.5343987979,-0.7645124178,-1.3875713576 H,0,-3.3345898866,0.8527458928,-1.5096879853 H,0,-0.9165662083,-0.313260862,-2.7957688976 H,0,1.4007891802,0.8043102257,-0.0512108165 H,0,0.8018683626,-0.6597474272,-0.9280366022 H,0,-0.8163573931,-1.1087950349,0.4802516074 H,0,-0.483472015,0.2825881803,1.586535936 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3813 calculate D2E/DX2 analytically ! ! R2 R(1,6) 2.1391 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.074 calculate D2E/DX2 analytically ! ! R4 R(1,12) 1.0742 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3818 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0764 calculate D2E/DX2 analytically ! ! R7 R(3,4) 2.1377 calculate D2E/DX2 analytically ! ! R8 R(3,13) 1.074 calculate D2E/DX2 analytically ! ! R9 R(3,14) 1.0742 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3816 calculate D2E/DX2 analytically ! ! R11 R(4,15) 1.0742 calculate D2E/DX2 analytically ! ! R12 R(4,16) 1.074 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3812 calculate D2E/DX2 analytically ! ! R14 R(5,9) 1.0764 calculate D2E/DX2 analytically ! ! R15 R(6,10) 1.0742 calculate D2E/DX2 analytically ! ! R16 R(6,11) 1.074 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 103.3919 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.6415 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 118.8534 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 101.0825 calculate D2E/DX2 analytically ! ! A5 A(6,1,12) 91.3979 calculate D2E/DX2 analytically ! ! A6 A(7,1,12) 114.6734 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 121.6553 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 117.471 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 117.4666 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 103.4131 calculate D2E/DX2 analytically ! ! A11 A(2,3,13) 119.6247 calculate D2E/DX2 analytically ! ! A12 A(2,3,14) 118.8306 calculate D2E/DX2 analytically ! ! A13 A(4,3,13) 101.0726 calculate D2E/DX2 analytically ! ! A14 A(4,3,14) 91.443 calculate D2E/DX2 analytically ! ! A15 A(13,3,14) 114.6854 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 103.4279 calculate D2E/DX2 analytically ! ! A17 A(3,4,15) 91.4392 calculate D2E/DX2 analytically ! ! A18 A(3,4,16) 101.0877 calculate D2E/DX2 analytically ! ! A19 A(5,4,15) 118.8281 calculate D2E/DX2 analytically ! ! A20 A(5,4,16) 119.6239 calculate D2E/DX2 analytically ! ! A21 A(15,4,16) 114.6746 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 121.6504 calculate D2E/DX2 analytically ! ! A23 A(4,5,9) 117.4699 calculate D2E/DX2 analytically ! ! A24 A(6,5,9) 117.4801 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 103.395 calculate D2E/DX2 analytically ! ! A26 A(1,6,10) 91.4119 calculate D2E/DX2 analytically ! ! A27 A(1,6,11) 101.0703 calculate D2E/DX2 analytically ! ! A28 A(5,6,10) 118.8479 calculate D2E/DX2 analytically ! ! A29 A(5,6,11) 119.6408 calculate D2E/DX2 analytically ! ! A30 A(10,6,11) 114.6775 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 64.6872 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -93.9446 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 175.961 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 17.3291 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,3) -34.5086 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,8) 166.8595 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 0.0627 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) -120.0696 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) 124.4389 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) -124.3181 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,10) 115.5496 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,11) 0.058 calculate D2E/DX2 analytically ! ! D13 D(12,1,6,5) 120.1962 calculate D2E/DX2 analytically ! ! D14 D(12,1,6,10) 0.0639 calculate D2E/DX2 analytically ! ! D15 D(12,1,6,11) -115.4276 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -64.7589 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,13) -176.0272 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,14) 34.4957 calculate D2E/DX2 analytically ! ! D19 D(8,2,3,4) 93.8739 calculate D2E/DX2 analytically ! ! D20 D(8,2,3,13) -17.3944 calculate D2E/DX2 analytically ! ! D21 D(8,2,3,14) -166.8716 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,5) 0.0564 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,15) 120.1815 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,16) -124.3216 calculate D2E/DX2 analytically ! ! D25 D(13,3,4,5) 124.423 calculate D2E/DX2 analytically ! ! D26 D(13,3,4,15) -115.4519 calculate D2E/DX2 analytically ! ! D27 D(13,3,4,16) 0.045 calculate D2E/DX2 analytically ! ! D28 D(14,3,4,5) -120.0699 calculate D2E/DX2 analytically ! ! D29 D(14,3,4,15) 0.0551 calculate D2E/DX2 analytically ! ! D30 D(14,3,4,16) 115.552 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) 64.7051 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,9) -93.9522 calculate D2E/DX2 analytically ! ! D33 D(15,4,5,6) -34.5529 calculate D2E/DX2 analytically ! ! D34 D(15,4,5,9) 166.7898 calculate D2E/DX2 analytically ! ! D35 D(16,4,5,6) 176.0023 calculate D2E/DX2 analytically ! ! D36 D(16,4,5,9) 17.3449 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,1) -64.7495 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,10) 34.4629 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,11) -176.01 calculate D2E/DX2 analytically ! ! D40 D(9,5,6,1) 93.9058 calculate D2E/DX2 analytically ! ! D41 D(9,5,6,10) -166.8818 calculate D2E/DX2 analytically ! ! D42 D(9,5,6,11) -17.3547 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.953526 0.709615 -2.469666 2 6 0 0.055022 1.186418 -1.655146 3 6 0 0.665025 0.383314 -0.710597 4 6 0 -0.913977 -0.054582 0.662225 5 6 0 -1.997857 0.615914 0.129001 6 6 0 -2.533265 0.269449 -1.096141 7 1 0 -1.449798 1.378638 -3.147559 8 1 0 0.120110 2.251961 -1.517456 9 1 0 -2.197196 1.608145 0.495451 10 1 0 -2.534399 -0.764512 -1.387571 11 1 0 -3.334590 0.852746 -1.509688 12 1 0 -0.916566 -0.313261 -2.795769 13 1 0 1.400789 0.804310 -0.051211 14 1 0 0.801868 -0.659747 -0.928037 15 1 0 -0.816357 -1.108795 0.480252 16 1 0 -0.483472 0.282588 1.586536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381287 0.000000 3 C 2.412572 1.381757 0.000000 4 C 3.224020 2.801651 2.137671 0.000000 5 C 2.802228 2.779023 2.801779 1.381552 0.000000 6 C 2.139134 2.802240 3.223456 2.412248 1.381186 7 H 1.073972 2.128080 3.376674 4.105566 3.408513 8 H 2.106711 1.076372 2.107082 3.337737 3.142173 9 H 3.338561 3.142516 3.338722 2.106923 1.076356 10 H 2.417259 3.253126 3.465850 2.707661 2.119775 11 H 2.571286 3.409100 4.105585 3.376361 2.127968 12 H 1.074237 2.119915 2.708245 3.467656 3.253742 13 H 3.376491 2.128310 1.073953 2.569986 3.408631 14 H 2.707986 2.120093 1.074237 2.416461 3.253168 15 H 3.468061 3.253802 2.416403 1.074248 2.119891 16 H 4.105616 3.408136 2.570216 1.073951 2.128115 6 7 8 9 10 6 C 0.000000 7 H 2.571481 0.000000 8 H 3.338901 2.425807 0.000000 9 H 2.106707 3.725963 3.136272 0.000000 10 H 1.074248 2.977753 4.020249 3.047783 0.000000 11 H 1.073954 2.551789 3.727307 2.425877 1.808519 12 H 2.417023 1.808484 3.047810 4.020441 2.191810 13 H 4.105452 4.247713 2.426047 3.726994 4.442158 14 H 3.466234 3.761821 3.047992 4.020452 3.369396 15 H 2.707830 4.444050 4.020260 3.047738 2.561047 16 H 3.376179 4.954469 3.725252 2.425781 3.761387 11 12 13 14 15 11 H 0.000000 12 H 2.976645 0.000000 13 H 4.955130 3.761875 0.000000 14 H 4.442549 2.561541 1.808589 0.000000 15 H 3.761515 3.372718 2.976267 2.191706 0.000000 16 H 4.247418 4.443782 2.550460 2.977108 1.808487 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 -1.070562 -1.205558 -0.177869 2 6 0 -1.389537 0.001056 0.413986 3 6 0 -1.067876 1.207013 -0.178850 4 6 0 1.069794 1.205495 -0.177846 5 6 0 1.389485 -0.001248 0.413978 6 6 0 1.068571 -1.206752 -0.178853 7 1 0 -1.277277 -2.122811 0.341101 8 1 0 -1.567961 0.001631 1.475466 9 1 0 1.568309 -0.001759 1.475375 10 1 0 1.094506 -1.280623 -1.250244 11 1 0 1.274510 -2.124785 0.339011 12 1 0 -1.097304 -1.280593 -1.249149 13 1 0 -1.273724 2.124900 0.339307 14 1 0 -1.094373 1.280946 -1.250212 15 1 0 1.097332 1.280422 -1.249124 16 1 0 1.276735 2.122632 0.341197 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5359830 3.7615907 2.3816239 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8724581745 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.49D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Chair+Boat Transition Structures\Exercise (e)\QST2_Trial2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=4724547. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602802005 A.U. after 1 cycles NFock= 1 Conv=0.68D-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=4700475. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.95D+01 4.03D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 3.21D+00 5.76D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.98D-01 1.69D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 8.11D-03 6.08D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 1.64D-04 2.83D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 2.02D-05 1.02D-03. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 5.66D-07 1.80D-04. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 5.60D-09 2.47D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 7.60D-11 2.71D-06. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 4.90D-12 5.37D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 8.96D-14 7.00D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 31 with 3 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 2775 ScalPx= 1.63D+00 Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700843. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.62D-02 9.32D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.29D-03 1.52D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.72D-05 1.44D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.51D-07 9.96D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.34D-09 6.58D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.57D-12 4.66D-07. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.64D-14 2.67D-08. InvSVY: IOpt=1 It= 1 EMax= 4.72D-16 Solved reduced A of dimension 296 with 51 vectors. Isotropic polarizability for W= 0.000000 62.74 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 -- -11.16950 -11.16894 -11.16861 -11.16832 -11.15175 Alpha occ. eigenvalues -- -11.15084 -1.09249 -1.03906 -0.94477 -0.87845 Alpha occ. eigenvalues -- -0.77590 -0.72500 -0.66478 -0.62734 -0.61205 Alpha occ. eigenvalues -- -0.56337 -0.54063 -0.52312 -0.50432 -0.48518 Alpha occ. eigenvalues -- -0.47664 -0.31378 -0.29192 Alpha virt. eigenvalues -- 0.14543 0.17111 0.26436 0.28743 0.30578 Alpha virt. eigenvalues -- 0.31837 0.34077 0.35696 0.37643 0.38704 Alpha virt. eigenvalues -- 0.38931 0.42541 0.43031 0.48101 0.53538 Alpha virt. eigenvalues -- 0.59327 0.63303 0.84119 0.87179 0.96825 Alpha virt. eigenvalues -- 0.96901 0.98626 1.00508 1.01011 1.07040 Alpha virt. eigenvalues -- 1.08319 1.09486 1.12998 1.16187 1.18676 Alpha virt. eigenvalues -- 1.25678 1.25782 1.31749 1.32585 1.32652 Alpha virt. eigenvalues -- 1.36827 1.37302 1.37348 1.40841 1.41349 Alpha virt. eigenvalues -- 1.43862 1.46657 1.47395 1.61249 1.78612 Alpha virt. eigenvalues -- 1.84881 1.86748 1.97415 2.11128 2.63460 Alpha virt. eigenvalues -- 2.69689 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342704 0.439589 -0.105918 -0.020050 -0.033074 0.080545 2 C 0.439589 5.282295 0.438819 -0.033164 -0.086229 -0.033079 3 C -0.105918 0.438819 5.342847 0.081596 -0.033171 -0.020058 4 C -0.020050 -0.033164 0.081596 5.342958 0.438758 -0.106001 5 C -0.033074 -0.086229 -0.033171 0.438758 5.282417 0.439607 6 C 0.080545 -0.033079 -0.020058 -0.106001 0.439607 5.342670 7 H 0.392463 -0.044218 0.003250 0.000121 0.000419 -0.009492 8 H -0.043447 0.407774 -0.043427 0.000474 -0.000299 0.000474 9 H 0.000470 -0.000301 0.000476 -0.043429 0.407788 -0.043427 10 H -0.016330 -0.000081 0.000333 0.000913 -0.054346 0.395258 11 H -0.009504 0.000419 0.000121 0.003253 -0.044226 0.392468 12 H 0.395234 -0.054315 0.000908 0.000332 -0.000079 -0.016324 13 H 0.003251 -0.044195 0.392425 -0.009584 0.000421 0.000121 14 H 0.000922 -0.054297 0.395186 -0.016396 -0.000073 0.000335 15 H 0.000332 -0.000075 -0.016395 0.395206 -0.054321 0.000915 16 H 0.000121 0.000422 -0.009573 0.392445 -0.044214 0.003254 7 8 9 10 11 12 1 C 0.392463 -0.043447 0.000470 -0.016330 -0.009504 0.395234 2 C -0.044218 0.407774 -0.000301 -0.000081 0.000419 -0.054315 3 C 0.003250 -0.043427 0.000476 0.000333 0.000121 0.000908 4 C 0.000121 0.000474 -0.043429 0.000913 0.003253 0.000332 5 C 0.000419 -0.000299 0.407788 -0.054346 -0.044226 -0.000079 6 C -0.009492 0.000474 -0.043427 0.395258 0.392468 -0.016324 7 H 0.468349 -0.002371 -0.000007 0.000228 -0.000084 -0.023497 8 H -0.002371 0.469664 0.000040 -0.000006 -0.000007 0.002373 9 H -0.000007 0.000040 0.469622 0.002373 -0.002371 -0.000006 10 H 0.000228 -0.000006 0.002373 0.477433 -0.023488 -0.001590 11 H -0.000084 -0.000007 -0.002371 -0.023488 0.468340 0.000226 12 H -0.023497 0.002373 -0.000006 -0.001590 0.000226 0.477405 13 H -0.000059 -0.002365 -0.000007 -0.000004 -0.000001 -0.000029 14 H -0.000029 0.002371 -0.000006 -0.000070 -0.000004 0.001743 15 H -0.000004 -0.000006 0.002373 0.001745 -0.000029 -0.000070 16 H -0.000001 -0.000007 -0.002370 -0.000029 -0.000059 -0.000004 13 14 15 16 1 C 0.003251 0.000922 0.000332 0.000121 2 C -0.044195 -0.054297 -0.000075 0.000422 3 C 0.392425 0.395186 -0.016395 -0.009573 4 C -0.009584 -0.016396 0.395206 0.392445 5 C 0.000421 -0.000073 -0.054321 -0.044214 6 C 0.000121 0.000335 0.000915 0.003254 7 H -0.000059 -0.000029 -0.000004 -0.000001 8 H -0.002365 0.002371 -0.000006 -0.000007 9 H -0.000007 -0.000006 0.002373 -0.002370 10 H -0.000004 -0.000070 0.001745 -0.000029 11 H -0.000001 -0.000004 -0.000029 -0.000059 12 H -0.000029 0.001743 -0.000070 -0.000004 13 H 0.468355 -0.023465 0.000229 -0.000085 14 H -0.023465 0.477424 -0.001594 0.000231 15 H 0.000229 -0.001594 0.477439 -0.023476 16 H -0.000085 0.000231 -0.023476 0.468397 Mulliken charges: 1 1 C -0.427309 2 C -0.219365 3 C -0.427419 4 C -0.427431 5 C -0.219379 6 C -0.427266 7 H 0.214932 8 H 0.208764 9 H 0.208782 10 H 0.217661 11 H 0.214946 12 H 0.217693 13 H 0.214990 14 H 0.217722 15 H 0.217731 16 H 0.214948 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005317 2 C -0.010601 3 C 0.005293 4 C 0.005247 5 C -0.010597 6 C 0.005341 APT charges: 1 1 C 0.064221 2 C -0.169225 3 C 0.064632 4 C 0.064569 5 C -0.169252 6 C 0.064357 7 H 0.005052 8 H 0.022984 9 H 0.022989 10 H 0.003778 11 H 0.005071 12 H 0.003816 13 H 0.004885 14 H 0.003664 15 H 0.003653 16 H 0.004805 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.073090 2 C -0.146242 3 C 0.073182 4 C 0.073027 5 C -0.146263 6 C 0.073206 Electronic spatial extent (au): = 587.5543 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0007 Y= 0.0002 Z= -0.1585 Tot= 0.1585 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.8204 YY= -35.7184 ZZ= -36.1433 XY= 0.0062 XZ= 0.0002 YZ= 0.0019 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9263 YY= 3.1756 ZZ= 2.7507 XY= 0.0062 XZ= 0.0002 YZ= 0.0019 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0081 YYY= -0.0089 ZZZ= -1.4147 XYY= 0.0000 XXY= 0.0026 XXZ= 2.2548 XZZ= 0.0014 YZZ= -0.0003 YYZ= 1.4202 XYZ= -0.0023 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -434.8344 YYYY= -307.7216 ZZZZ= -89.1399 XXXY= 0.0438 XXXZ= 0.0036 YYYX= 0.0071 YYYZ= 0.0069 ZZZX= 0.0009 ZZZY= 0.0024 XXYY= -116.4308 XXZZ= -75.9309 YYZZ= -68.2231 XXYZ= 0.0007 YYXZ= -0.0002 ZZXY= 0.0083 N-N= 2.288724581745D+02 E-N=-9.960923132825D+02 KE= 2.312153353750D+02 Exact polarizability: 63.686 0.012 74.199 0.000 0.019 50.328 Approx polarizability: 59.524 0.014 74.106 0.000 0.028 47.592 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 --- -840.8070 -8.2245 -7.5617 -6.2650 -0.0007 -0.0005 Low frequencies --- -0.0004 154.9290 382.8639 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 6.2686705 1.1587021 0.3262788 Diagonal vibrational hyperpolarizability: 0.0141928 0.2197519 0.5580064 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 -- -840.8070 154.9279 382.8639 Red. masses -- 8.4391 2.2239 5.3898 Frc consts -- 3.5151 0.0315 0.4655 IR Inten -- 1.6476 0.0000 0.0600 Raman Activ -- 27.0197 0.1916 41.4619 Depolar (P) -- 0.7498 0.7500 0.1861 Depolar (U) -- 0.8570 0.8571 0.3138 Atom AN X Y Z X Y Z X Y Z 1 6 0.40 -0.06 -0.03 -0.01 -0.04 0.16 0.29 0.01 0.00 2 6 0.00 0.12 0.00 0.00 0.04 0.00 0.19 0.00 0.00 3 6 -0.40 -0.06 0.03 0.01 -0.04 -0.16 0.28 -0.01 0.00 4 6 0.40 -0.06 0.03 0.01 0.04 0.16 -0.29 -0.01 0.00 5 6 0.00 0.12 0.00 0.00 -0.04 0.00 -0.19 0.00 0.00 6 6 -0.40 -0.06 -0.03 -0.01 0.04 -0.16 -0.29 0.01 0.00 7 1 0.02 0.01 -0.03 0.05 0.04 0.33 0.28 0.02 0.01 8 1 0.00 0.05 0.00 0.00 0.19 0.00 0.36 0.00 0.03 9 1 0.00 0.05 0.00 0.00 -0.19 0.00 -0.36 0.00 0.03 10 1 0.27 -0.06 -0.03 -0.12 0.22 -0.17 -0.08 0.00 0.00 11 1 -0.02 0.01 -0.03 0.05 -0.04 -0.33 -0.28 0.02 0.01 12 1 -0.27 -0.06 -0.03 -0.12 -0.22 0.17 0.08 0.00 0.00 13 1 -0.02 0.01 0.03 -0.05 0.04 -0.33 0.28 -0.02 0.01 14 1 0.27 -0.06 0.03 0.12 -0.22 -0.17 0.07 0.00 0.00 15 1 -0.27 -0.06 0.03 0.12 0.22 0.17 -0.08 0.00 0.00 16 1 0.02 0.01 0.03 -0.05 -0.04 0.33 -0.28 -0.02 0.01 4 5 6 A A A Frequencies -- 395.5982 442.2021 459.4632 Red. masses -- 4.5478 2.1411 2.1524 Frc consts -- 0.4193 0.2467 0.2677 IR Inten -- 0.0007 12.3827 0.0143 Raman Activ -- 21.0291 18.0192 1.7446 Depolar (P) -- 0.7500 0.7500 0.1292 Depolar (U) -- 0.8571 0.8571 0.2289 Atom AN X Y Z X Y Z X Y Z 1 6 0.21 0.16 0.04 -0.08 0.01 -0.09 -0.07 0.05 -0.05 2 6 0.00 0.14 0.00 0.15 0.00 0.01 0.13 0.00 0.13 3 6 -0.21 0.16 -0.04 -0.08 0.00 -0.09 -0.07 -0.05 -0.05 4 6 -0.21 -0.16 0.04 -0.08 0.00 0.09 0.07 -0.04 -0.05 5 6 0.00 -0.14 0.00 0.16 0.00 -0.01 -0.14 0.00 0.11 6 6 0.21 -0.16 -0.04 -0.08 -0.01 0.09 0.07 0.04 -0.05 7 1 0.23 0.16 0.04 -0.04 0.00 -0.09 0.03 -0.02 -0.15 8 1 0.00 0.17 0.00 0.53 0.00 0.07 0.46 0.00 0.18 9 1 0.00 -0.17 0.00 0.54 0.00 -0.07 -0.48 0.00 0.17 10 1 0.22 -0.17 -0.04 -0.24 -0.07 0.09 0.18 0.18 -0.06 11 1 0.23 -0.16 -0.04 -0.04 0.00 0.09 -0.03 -0.02 -0.12 12 1 0.22 0.17 0.04 -0.23 0.07 -0.09 -0.17 0.23 -0.06 13 1 -0.23 0.16 -0.04 -0.04 0.00 -0.09 0.03 0.02 -0.16 14 1 -0.22 0.16 -0.04 -0.23 -0.06 -0.09 -0.17 -0.23 -0.06 15 1 -0.22 -0.16 0.04 -0.24 0.07 0.09 0.18 -0.18 -0.06 16 1 -0.23 -0.16 0.04 -0.04 -0.01 0.10 -0.03 0.02 -0.12 7 8 9 A A A Frequencies -- 459.7943 494.4264 858.8911 Red. masses -- 1.7186 1.8151 1.4376 Frc consts -- 0.2141 0.2614 0.6248 IR Inten -- 2.6199 0.0416 0.1303 Raman Activ -- 0.7247 8.2068 5.1616 Depolar (P) -- 0.7430 0.2021 0.7287 Depolar (U) -- 0.8525 0.3362 0.8430 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.08 0.02 0.05 0.08 -0.02 0.00 -0.03 0.01 2 6 0.04 0.00 -0.11 -0.10 0.00 0.08 0.13 0.00 0.00 3 6 -0.02 0.08 0.02 0.05 -0.08 -0.02 0.00 0.03 0.01 4 6 -0.01 -0.09 -0.03 -0.05 -0.08 -0.02 0.00 0.04 0.01 5 6 0.02 0.00 0.13 0.10 0.00 0.08 -0.13 0.00 0.00 6 6 -0.01 0.09 -0.03 -0.05 0.08 -0.02 0.00 -0.04 0.01 7 1 0.04 0.04 0.27 -0.01 -0.03 -0.25 -0.38 -0.03 -0.13 8 1 0.16 0.00 -0.09 -0.32 0.00 0.04 -0.23 0.00 -0.07 9 1 0.11 0.00 0.11 0.32 0.00 0.04 0.23 0.00 -0.07 10 1 -0.08 0.37 -0.05 -0.12 0.32 -0.04 -0.21 0.08 0.00 11 1 0.03 -0.04 -0.28 0.01 -0.03 -0.25 0.38 -0.03 -0.13 12 1 -0.10 -0.35 0.05 0.12 0.32 -0.04 0.21 0.08 0.00 13 1 0.03 -0.04 0.27 -0.01 0.03 -0.25 -0.38 0.03 -0.13 14 1 -0.10 0.35 0.04 0.12 -0.32 -0.04 0.21 -0.08 0.00 15 1 -0.08 -0.37 -0.05 -0.12 -0.32 -0.04 -0.21 -0.08 0.00 16 1 0.03 0.04 -0.28 0.01 0.03 -0.25 0.38 0.03 -0.13 10 11 12 A A A Frequencies -- 865.8588 872.3995 886.5803 Red. masses -- 1.2619 1.4589 1.0877 Frc consts -- 0.5574 0.6542 0.5037 IR Inten -- 15.6005 72.4725 7.7607 Raman Activ -- 1.0991 6.2067 0.6507 Depolar (P) -- 0.7498 0.7500 0.7500 Depolar (U) -- 0.8570 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.03 -0.04 -0.03 -0.03 0.02 0.01 -0.02 0.03 2 6 0.00 0.06 0.00 0.13 0.00 0.00 0.00 0.02 0.00 3 6 0.04 -0.03 0.03 -0.03 0.03 0.02 -0.01 -0.02 -0.03 4 6 -0.04 -0.03 0.04 -0.03 -0.03 -0.02 0.01 -0.02 -0.03 5 6 0.00 0.06 0.00 0.13 0.00 0.00 0.00 0.02 0.00 6 6 0.04 -0.03 -0.03 -0.03 0.03 -0.02 -0.01 -0.02 0.03 7 1 -0.28 0.06 0.05 -0.39 0.01 -0.04 -0.37 -0.07 -0.20 8 1 0.00 0.06 0.00 -0.39 0.00 -0.09 0.00 0.09 0.00 9 1 0.00 0.06 0.00 -0.39 0.00 0.09 0.00 0.09 0.00 10 1 0.37 -0.12 -0.03 0.13 -0.02 -0.02 -0.18 0.18 0.01 11 1 0.29 0.06 0.05 -0.38 -0.01 0.04 0.37 -0.07 -0.20 12 1 -0.38 -0.12 -0.03 0.12 0.02 0.02 0.18 0.18 0.01 13 1 0.29 0.06 -0.05 -0.37 -0.01 -0.04 0.37 -0.07 0.20 14 1 0.37 -0.12 0.03 0.13 -0.02 0.02 -0.18 0.18 -0.01 15 1 -0.38 -0.12 0.03 0.12 0.02 -0.02 0.18 0.18 -0.01 16 1 -0.28 0.06 -0.05 -0.38 0.01 0.04 -0.37 -0.07 0.20 13 14 15 A A A Frequencies -- 981.6560 1085.5650 1105.9465 Red. masses -- 1.2307 1.0417 1.8282 Frc consts -- 0.6987 0.7232 1.3175 IR Inten -- 0.0003 0.0003 2.6193 Raman Activ -- 0.7643 3.8384 7.2309 Depolar (P) -- 0.7500 0.7500 0.0429 Depolar (U) -- 0.8571 0.8571 0.0823 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.07 -0.01 -0.01 0.02 0.04 -0.11 0.01 2 6 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.11 0.00 0.02 3 6 0.00 -0.03 -0.07 0.01 -0.01 -0.02 0.04 0.11 0.01 4 6 0.00 0.03 0.07 0.01 0.01 0.02 -0.04 0.11 0.01 5 6 0.00 0.01 0.00 0.00 0.01 0.00 0.11 0.00 0.02 6 6 0.00 0.03 -0.07 -0.01 0.01 -0.02 -0.04 -0.11 0.01 7 1 -0.27 -0.11 -0.19 0.25 -0.16 -0.14 -0.18 -0.21 -0.23 8 1 0.00 0.14 0.00 0.00 0.19 0.00 0.41 0.00 0.11 9 1 0.00 -0.14 0.00 0.00 -0.19 0.00 -0.41 0.00 0.11 10 1 0.27 -0.20 -0.04 -0.24 -0.26 -0.01 0.09 0.07 -0.01 11 1 -0.27 0.11 0.19 0.25 0.15 0.14 0.18 -0.20 -0.23 12 1 0.27 0.20 0.04 -0.24 0.26 0.01 -0.09 0.07 -0.01 13 1 0.27 -0.11 0.19 -0.25 -0.15 0.14 -0.18 0.20 -0.23 14 1 -0.27 0.20 -0.04 0.24 0.26 -0.01 -0.09 -0.07 -0.01 15 1 -0.27 -0.20 0.04 0.24 -0.26 0.01 0.09 -0.07 -0.01 16 1 0.27 0.11 -0.19 -0.25 0.15 -0.14 0.18 0.20 -0.23 16 17 18 A A A Frequencies -- 1119.6482 1131.2477 1161.1195 Red. masses -- 1.0764 1.9133 1.2598 Frc consts -- 0.7951 1.4426 1.0007 IR Inten -- 0.2030 26.3658 0.1622 Raman Activ -- 0.0003 0.1181 19.1297 Depolar (P) -- 0.2257 0.7500 0.3241 Depolar (U) -- 0.3682 0.8571 0.4895 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.03 0.01 0.14 -0.01 -0.03 -0.06 0.00 2 6 0.00 0.00 0.00 0.03 0.00 -0.03 0.03 0.00 0.02 3 6 0.01 -0.02 -0.03 0.01 -0.14 -0.01 -0.03 0.06 0.00 4 6 -0.01 -0.02 -0.03 0.01 0.14 0.01 0.03 0.06 0.00 5 6 0.00 0.00 0.00 0.03 0.00 0.03 -0.03 0.00 0.02 6 6 0.01 -0.02 0.03 0.01 -0.14 0.01 0.03 -0.06 0.00 7 1 0.19 -0.16 -0.15 -0.05 0.32 0.27 0.36 -0.20 -0.10 8 1 0.00 0.26 0.00 -0.18 0.00 -0.07 -0.14 0.00 0.00 9 1 0.00 0.26 0.00 -0.18 0.00 0.08 0.12 0.00 0.00 10 1 0.25 0.25 0.01 -0.17 0.08 -0.01 -0.24 0.03 -0.01 11 1 -0.19 -0.17 -0.15 -0.05 -0.32 -0.27 -0.35 -0.20 -0.10 12 1 -0.25 0.25 0.01 -0.17 -0.08 0.01 0.24 0.03 -0.01 13 1 -0.19 -0.17 0.15 -0.05 -0.32 0.27 0.36 0.20 -0.10 14 1 0.25 0.25 -0.01 -0.18 0.08 0.01 0.24 -0.03 -0.01 15 1 -0.25 0.25 -0.01 -0.17 -0.08 -0.01 -0.24 -0.03 -0.01 16 1 0.19 -0.17 0.15 -0.05 0.32 -0.27 -0.35 0.20 -0.10 19 20 21 A A A Frequencies -- 1162.7157 1188.2452 1198.7690 Red. masses -- 1.2204 1.2185 1.2363 Frc consts -- 0.9721 1.0137 1.0467 IR Inten -- 31.5926 0.0003 0.0056 Raman Activ -- 3.0038 5.3964 6.9291 Depolar (P) -- 0.7489 0.1411 0.7500 Depolar (U) -- 0.8564 0.2474 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 0.03 -0.02 0.04 0.02 -0.07 0.01 0.00 2 6 -0.06 0.00 -0.04 -0.03 0.00 -0.05 0.00 0.01 0.00 3 6 0.03 -0.02 0.03 -0.02 -0.04 0.02 0.07 0.01 0.00 4 6 0.03 0.02 -0.03 0.02 -0.04 0.02 0.07 -0.01 0.00 5 6 -0.06 0.00 0.04 0.03 0.00 -0.05 0.00 -0.01 0.00 6 6 0.03 -0.02 -0.03 0.02 0.04 0.02 -0.07 -0.01 0.00 7 1 -0.34 0.07 -0.02 -0.03 0.05 0.02 0.33 -0.05 0.04 8 1 0.46 0.00 0.05 0.44 0.00 0.03 0.00 0.02 0.00 9 1 0.46 0.00 -0.05 -0.44 0.00 0.03 0.00 -0.02 0.00 10 1 0.09 -0.02 -0.03 -0.38 0.02 0.03 0.37 0.02 0.00 11 1 -0.36 -0.07 0.02 0.03 0.05 0.02 0.33 0.05 -0.04 12 1 0.09 0.02 0.03 0.38 0.02 0.03 0.37 -0.02 0.00 13 1 -0.34 -0.07 -0.02 -0.03 -0.05 0.02 -0.33 -0.05 -0.04 14 1 0.10 -0.02 0.03 0.38 -0.02 0.03 -0.36 -0.02 0.00 15 1 0.09 0.02 -0.03 -0.38 -0.02 0.02 -0.36 0.02 0.00 16 1 -0.36 0.08 0.02 0.03 -0.05 0.02 -0.33 0.05 0.04 22 23 24 A A A Frequencies -- 1219.0737 1396.5687 1403.2267 Red. masses -- 1.2711 1.4473 2.0915 Frc consts -- 1.1130 1.6632 2.4264 IR Inten -- 20.3318 3.5267 2.0706 Raman Activ -- 3.2412 7.0667 2.6415 Depolar (P) -- 0.7500 0.7500 0.7497 Depolar (U) -- 0.8571 0.8571 0.8570 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.03 0.00 -0.02 -0.05 -0.05 0.03 -0.02 -0.09 2 6 -0.02 0.00 -0.01 0.00 0.10 0.00 -0.04 0.00 0.17 3 6 0.07 0.03 0.00 0.02 -0.05 0.05 0.03 0.02 -0.09 4 6 0.07 -0.03 0.00 -0.02 -0.05 0.05 0.03 -0.02 0.09 5 6 -0.02 0.00 0.00 0.00 0.10 0.00 -0.04 0.00 -0.17 6 6 0.07 0.03 0.00 0.02 -0.05 -0.05 0.03 0.02 0.09 7 1 -0.13 -0.05 -0.09 0.12 -0.09 -0.06 -0.15 0.07 0.04 8 1 -0.14 0.00 -0.02 0.00 0.50 0.00 -0.04 0.00 0.18 9 1 -0.14 0.00 0.02 0.00 0.50 0.00 -0.04 0.01 -0.18 10 1 -0.44 -0.06 0.01 -0.23 -0.19 -0.05 0.06 0.41 0.06 11 1 -0.13 0.05 0.09 -0.11 -0.08 -0.06 -0.15 -0.07 -0.04 12 1 -0.44 0.06 -0.01 0.23 -0.19 -0.05 0.06 -0.42 -0.07 13 1 -0.14 0.05 -0.10 -0.11 -0.08 0.06 -0.16 -0.07 0.04 14 1 -0.45 -0.06 -0.01 -0.23 -0.20 0.05 0.06 0.42 -0.07 15 1 -0.45 0.06 0.01 0.23 -0.20 0.05 0.06 -0.41 0.07 16 1 -0.14 -0.05 0.10 0.11 -0.08 0.06 -0.15 0.07 -0.04 25 26 27 A A A Frequencies -- 1417.8620 1423.4440 1582.9964 Red. masses -- 1.8737 1.3466 1.3356 Frc consts -- 2.2193 1.6076 1.9719 IR Inten -- 0.1066 0.0002 10.4010 Raman Activ -- 9.9341 8.6767 0.0185 Depolar (P) -- 0.0498 0.7499 0.7363 Depolar (U) -- 0.0949 0.8571 0.8481 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.08 0.02 -0.04 -0.06 -0.02 -0.01 0.03 2 6 -0.03 0.00 0.15 0.00 0.07 0.00 0.00 0.11 0.00 3 6 0.01 0.01 -0.08 -0.02 -0.04 0.05 0.02 -0.01 -0.03 4 6 -0.01 0.01 -0.08 -0.02 0.04 -0.06 -0.02 -0.01 -0.03 5 6 0.03 0.00 0.16 0.00 -0.07 0.00 0.00 0.11 0.00 6 6 -0.01 -0.01 -0.09 0.02 0.04 0.06 0.02 -0.01 0.03 7 1 -0.10 0.08 0.06 -0.02 -0.05 -0.06 0.08 -0.19 -0.24 8 1 -0.01 0.00 0.16 0.00 0.62 0.00 0.00 -0.49 0.00 9 1 0.02 0.01 0.17 0.00 -0.63 0.00 0.00 -0.49 0.00 10 1 -0.20 -0.40 -0.06 0.03 0.20 0.05 0.01 -0.15 0.03 11 1 0.10 0.08 0.06 -0.01 0.05 0.06 -0.08 -0.19 -0.24 12 1 0.20 -0.39 -0.06 0.03 -0.20 -0.05 -0.01 -0.15 0.03 13 1 -0.10 -0.08 0.06 0.01 -0.05 0.06 -0.08 -0.19 0.24 14 1 0.20 0.39 -0.06 -0.02 -0.19 0.05 0.01 -0.15 -0.03 15 1 -0.20 0.39 -0.06 -0.03 0.19 -0.05 -0.01 -0.15 -0.03 16 1 0.11 -0.08 0.06 0.01 0.05 -0.06 0.08 -0.19 0.24 28 29 30 A A A Frequencies -- 1599.7656 1671.4621 1686.9857 Red. masses -- 1.1983 1.2692 1.3865 Frc consts -- 1.8069 2.0892 2.3249 IR Inten -- 0.0002 0.5845 3.4350 Raman Activ -- 9.2720 3.5573 18.2971 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.03 0.01 -0.06 -0.04 -0.02 -0.02 0.01 2 6 0.00 0.08 0.00 -0.02 0.00 0.03 0.01 0.07 -0.02 3 6 0.00 0.01 -0.03 0.01 0.06 -0.04 0.01 -0.09 0.04 4 6 0.00 -0.01 0.03 0.01 -0.06 0.04 -0.01 -0.09 0.04 5 6 0.00 -0.08 0.00 -0.02 0.00 -0.03 -0.01 0.07 -0.02 6 6 0.00 -0.01 -0.03 0.01 0.06 0.04 0.02 -0.02 0.01 7 1 0.03 -0.19 -0.30 -0.03 0.16 0.33 0.05 -0.05 -0.02 8 1 0.00 -0.29 0.00 0.00 0.00 0.04 0.00 -0.18 -0.02 9 1 0.00 0.29 0.00 0.00 0.00 -0.04 0.00 -0.18 -0.02 10 1 -0.05 0.26 -0.04 0.04 -0.32 0.06 -0.03 0.04 0.00 11 1 0.03 0.19 0.31 -0.03 -0.16 -0.33 -0.05 -0.05 -0.02 12 1 -0.05 -0.26 0.04 0.04 0.32 -0.06 0.03 0.04 0.00 13 1 -0.03 -0.19 0.30 -0.03 -0.16 0.33 -0.04 0.16 -0.42 14 1 0.05 -0.26 -0.03 0.04 -0.32 -0.06 -0.11 0.46 0.08 15 1 0.05 0.26 0.04 0.04 0.32 0.06 0.11 0.47 0.08 16 1 -0.03 0.19 -0.31 -0.03 0.16 -0.33 0.04 0.16 -0.42 31 32 33 A A A Frequencies -- 1687.3782 1747.5713 3301.9847 Red. masses -- 1.3358 2.8561 1.0705 Frc consts -- 2.2409 5.1391 6.8770 IR Inten -- 5.1051 0.0000 0.2968 Raman Activ -- 15.6657 21.8348 20.5150 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.09 -0.04 -0.02 0.12 0.03 0.00 0.02 0.01 2 6 -0.01 0.06 0.02 0.00 -0.22 0.00 -0.01 0.00 0.04 3 6 0.01 0.00 -0.02 0.02 0.12 -0.03 0.00 -0.02 0.01 4 6 -0.01 0.00 -0.02 0.02 -0.12 0.03 0.00 0.02 -0.01 5 6 0.01 0.06 0.02 0.00 0.22 0.00 -0.01 0.00 -0.04 6 6 0.01 -0.09 -0.04 -0.02 -0.12 -0.04 0.00 -0.02 -0.01 7 1 0.03 0.17 0.43 -0.01 0.00 -0.20 -0.05 -0.22 0.13 8 1 0.00 -0.14 0.03 0.00 0.38 0.00 0.09 0.00 -0.54 9 1 0.00 -0.14 0.03 0.00 -0.38 0.00 0.09 0.00 0.52 10 1 -0.11 0.46 -0.08 -0.02 0.30 -0.08 0.00 0.01 0.19 11 1 -0.03 0.17 0.43 -0.01 0.00 0.20 -0.05 0.22 -0.13 12 1 0.11 0.46 -0.08 -0.02 -0.30 0.08 0.00 -0.01 -0.19 13 1 -0.05 -0.08 0.10 0.01 0.00 0.20 -0.05 0.22 0.13 14 1 0.00 -0.05 -0.02 0.01 -0.30 -0.07 0.00 0.01 -0.19 15 1 0.00 -0.06 -0.02 0.02 0.30 0.08 0.00 -0.01 0.19 16 1 0.05 -0.08 0.11 0.01 0.00 -0.20 -0.05 -0.22 -0.13 34 35 36 A A A Frequencies -- 3302.7493 3307.3343 3308.9601 Red. masses -- 1.0589 1.0814 1.0758 Frc consts -- 6.8057 6.9697 6.9402 IR Inten -- 0.0006 27.4069 31.1121 Raman Activ -- 27.1190 77.2456 2.4159 Depolar (P) -- 0.7500 0.7051 0.7494 Depolar (U) -- 0.8571 0.8270 0.8568 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.02 0.00 -0.01 0.00 0.00 0.02 0.02 2 6 0.00 0.00 0.00 0.01 0.00 -0.05 0.01 0.00 -0.04 3 6 0.00 0.03 -0.02 0.00 0.01 0.00 0.00 -0.02 0.02 4 6 0.00 -0.03 0.02 0.00 0.01 0.00 0.00 0.02 -0.02 5 6 0.00 0.00 0.00 -0.01 0.00 -0.05 0.01 0.00 0.04 6 6 0.00 -0.03 -0.02 0.00 -0.01 0.00 0.00 -0.02 -0.02 7 1 -0.05 -0.26 0.16 0.03 0.15 -0.09 -0.03 -0.17 0.10 8 1 0.00 0.00 0.00 -0.11 0.00 0.65 -0.07 0.00 0.40 9 1 0.00 0.00 0.00 0.11 0.00 0.64 -0.07 0.00 -0.43 10 1 0.00 0.02 0.39 0.00 0.00 0.07 0.00 0.02 0.35 11 1 -0.05 0.26 -0.16 -0.03 0.16 -0.09 -0.03 0.16 -0.10 12 1 0.00 -0.02 -0.39 0.00 0.00 0.05 0.00 -0.02 -0.35 13 1 0.05 -0.26 -0.16 0.03 -0.15 -0.09 -0.03 0.17 0.10 14 1 0.00 -0.02 0.39 0.00 0.00 0.05 0.00 0.02 -0.35 15 1 0.00 0.02 -0.39 0.00 0.00 0.07 0.00 -0.02 0.34 16 1 0.05 0.26 0.16 -0.03 -0.16 -0.09 -0.03 -0.16 -0.10 37 38 39 A A A Frequencies -- 3317.4089 3324.5751 3379.5708 Red. masses -- 1.0557 1.0645 1.1151 Frc consts -- 6.8453 6.9324 7.5036 IR Inten -- 31.0790 1.0414 0.0006 Raman Activ -- 0.2885 362.4842 23.3444 Depolar (P) -- 0.7482 0.0785 0.7500 Depolar (U) -- 0.8560 0.1456 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 0.02 0.00 -0.03 -0.02 -0.01 -0.03 0.04 2 6 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 3 6 -0.01 0.03 -0.02 0.00 0.03 -0.02 0.01 -0.03 -0.04 4 6 0.01 0.03 -0.02 0.00 0.03 -0.02 0.01 0.03 0.04 5 6 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 6 6 -0.01 0.03 0.02 0.00 -0.03 -0.02 -0.01 0.03 -0.04 7 1 -0.06 -0.29 0.17 0.05 0.26 -0.15 0.07 0.34 -0.19 8 1 0.00 0.00 0.00 0.04 0.00 -0.22 0.00 0.00 0.00 9 1 0.00 0.00 0.00 -0.04 0.00 -0.22 0.00 0.00 0.00 10 1 0.00 -0.02 -0.36 0.00 0.02 0.36 0.00 0.03 0.31 11 1 0.06 -0.29 0.17 -0.05 0.26 -0.15 0.07 -0.34 0.19 12 1 0.00 -0.02 -0.36 0.00 0.02 0.36 0.00 -0.03 -0.31 13 1 0.06 -0.29 -0.17 0.05 -0.26 -0.15 -0.07 0.33 0.19 14 1 0.00 -0.02 0.36 0.00 -0.02 0.36 0.00 -0.02 0.30 15 1 0.00 -0.02 0.36 0.00 -0.02 0.36 0.00 0.03 -0.30 16 1 -0.06 -0.29 -0.17 -0.05 -0.26 -0.15 -0.07 -0.33 -0.19 40 41 42 A A A Frequencies -- 3383.6872 3396.6817 3403.5248 Red. masses -- 1.1148 1.1140 1.1139 Frc consts -- 7.5202 7.5724 7.6023 IR Inten -- 1.5778 12.5527 40.1504 Raman Activ -- 36.1563 92.0075 97.5327 Depolar (P) -- 0.7500 0.7500 0.6054 Depolar (U) -- 0.8571 0.8571 0.7542 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 -0.04 0.01 0.02 -0.04 0.00 -0.02 0.04 2 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 3 6 0.01 -0.03 -0.04 -0.01 0.02 0.04 0.00 0.02 0.04 4 6 0.01 0.03 0.04 0.01 0.02 0.04 0.00 0.02 0.04 5 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 6 6 0.01 -0.03 0.04 -0.01 0.02 -0.04 0.00 -0.02 0.04 7 1 -0.07 -0.32 0.18 -0.07 -0.31 0.17 0.06 0.30 -0.16 8 1 -0.03 0.00 0.15 0.00 0.00 0.00 0.02 0.00 -0.13 9 1 -0.03 0.00 -0.15 0.00 0.00 0.00 -0.02 0.00 -0.13 10 1 0.00 -0.03 -0.30 0.00 0.03 0.34 0.00 -0.03 -0.34 11 1 -0.07 0.32 -0.18 0.07 -0.32 0.17 -0.06 0.30 -0.17 12 1 0.00 0.03 0.30 0.00 0.03 0.34 0.00 -0.03 -0.34 13 1 -0.07 0.33 0.18 0.07 -0.31 -0.17 0.06 -0.30 -0.17 14 1 0.00 -0.03 0.30 0.00 0.03 -0.34 0.00 0.03 -0.34 15 1 0.00 0.03 -0.31 0.00 0.03 -0.33 0.00 0.03 -0.34 16 1 -0.07 -0.33 -0.19 -0.07 -0.31 -0.17 -0.06 -0.30 -0.17 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 397.87213 479.78138 757.77758 X 1.00000 0.00036 0.00000 Y -0.00036 1.00000 0.00001 Z 0.00000 -0.00001 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21769 0.18053 0.11430 Rotational constants (GHZ): 4.53598 3.76159 2.38162 1 imaginary frequencies ignored. Zero-point vibrational energy 398779.5 (Joules/Mol) 95.31059 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 222.91 550.86 569.18 636.23 661.06 (Kelvin) 661.54 711.37 1235.75 1245.78 1255.19 1275.59 1412.38 1561.88 1591.21 1610.92 1627.61 1670.59 1672.89 1709.62 1724.76 1753.97 2009.35 2018.93 2039.98 2048.02 2277.58 2301.70 2404.86 2427.19 2427.76 2514.36 4750.81 4751.91 4758.51 4760.85 4773.01 4783.32 4862.44 4868.37 4887.06 4896.91 Zero-point correction= 0.151887 (Hartree/Particle) Thermal correction to Energy= 0.157514 Thermal correction to Enthalpy= 0.158458 Thermal correction to Gibbs Free Energy= 0.123043 Sum of electronic and zero-point Energies= -231.450915 Sum of electronic and thermal Energies= -231.445288 Sum of electronic and thermal Enthalpies= -231.444344 Sum of electronic and thermal Free Energies= -231.479759 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 98.842 21.552 74.538 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.473 Vibrational 97.064 15.590 8.937 Vibration 1 0.620 1.897 2.611 Vibration 2 0.752 1.507 1.028 Vibration 3 0.762 1.480 0.979 Vibration 4 0.802 1.378 0.820 Vibration 5 0.817 1.340 0.768 Vibration 6 0.818 1.339 0.767 Vibration 7 0.850 1.262 0.672 Q Log10(Q) Ln(Q) Total Bot 0.253754D-56 -56.595587 -130.316156 Total V=0 0.185131D+14 13.267479 30.549499 Vib (Bot) 0.637682D-69 -69.195396 -159.328286 Vib (Bot) 1 0.130691D+01 0.116244 0.267663 Vib (Bot) 2 0.471297D+00 -0.326705 -0.752266 Vib (Bot) 3 0.451996D+00 -0.344866 -0.794082 Vib (Bot) 4 0.390246D+00 -0.408661 -0.940977 Vib (Bot) 5 0.370353D+00 -0.431384 -0.993299 Vib (Bot) 6 0.369985D+00 -0.431816 -0.994293 Vib (Bot) 7 0.334052D+00 -0.476185 -1.096457 Vib (V=0) 0.465233D+01 0.667671 1.537369 Vib (V=0) 1 0.189929D+01 0.278591 0.641478 Vib (V=0) 2 0.118711D+01 0.074491 0.171522 Vib (V=0) 3 0.117402D+01 0.069675 0.160432 Vib (V=0) 4 0.113427D+01 0.054715 0.125985 Vib (V=0) 5 0.112222D+01 0.050079 0.115311 Vib (V=0) 6 0.112200D+01 0.049994 0.115116 Vib (V=0) 7 0.110132D+01 0.041915 0.096513 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.136148D+06 5.134011 11.821497 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000202039 0.000104810 -0.000205452 2 6 0.000099449 -0.000068275 -0.000105137 3 6 -0.000086824 0.000084816 0.000069970 4 6 0.000201061 -0.000024557 0.000060881 5 6 -0.000199418 -0.000023164 0.000060372 6 6 -0.000318170 -0.000011858 0.000127349 7 1 0.000014915 -0.000003497 0.000014578 8 1 -0.000055695 -0.000017802 0.000059760 9 1 0.000066985 0.000037722 -0.000069103 10 1 0.000048718 0.000008043 -0.000036701 11 1 0.000006579 -0.000000742 -0.000004713 12 1 -0.000033057 -0.000023571 0.000043273 13 1 0.000028383 -0.000014508 -0.000029408 14 1 0.000026843 -0.000011652 -0.000006836 15 1 0.000020025 -0.000012123 -0.000002230 16 1 -0.000021835 -0.000023640 0.000023397 ------------------------------------------------------------------- Cartesian Forces: Max 0.000318170 RMS 0.000088499 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000246968 RMS 0.000042094 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 --- -0.07812 0.00294 0.00917 0.01561 0.01657 Eigenvalues --- 0.01700 0.03084 0.03120 0.03766 0.03997 Eigenvalues --- 0.04926 0.05004 0.05493 0.05887 0.06447 Eigenvalues --- 0.06458 0.06625 0.06648 0.06924 0.07549 Eigenvalues --- 0.08533 0.08753 0.10183 0.13084 0.13204 Eigenvalues --- 0.14244 0.16315 0.22120 0.38571 0.38613 Eigenvalues --- 0.38965 0.39086 0.39273 0.39607 0.39762 Eigenvalues --- 0.39798 0.39878 0.40183 0.40263 0.48018 Eigenvalues --- 0.48515 0.57784 Eigenvectors required to have negative eigenvalues: R7 R2 R5 R10 R1 1 -0.55527 0.55472 0.15033 0.15020 -0.14993 R13 D34 D21 D6 D41 1 -0.14987 -0.11773 0.11760 0.11750 -0.11737 Angle between quadratic step and forces= 74.25 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00087316 RMS(Int)= 0.00000053 Iteration 2 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61025 0.00000 0.00000 0.00030 0.00030 2.61055 R2 4.04238 0.00025 0.00000 0.00160 0.00160 4.04398 R3 2.02951 -0.00002 0.00000 -0.00007 -0.00007 2.02944 R4 2.03001 0.00001 0.00000 0.00002 0.00002 2.03003 R5 2.61114 -0.00001 0.00000 -0.00059 -0.00059 2.61055 R6 2.03405 -0.00001 0.00000 0.00000 0.00000 2.03404 R7 4.03961 0.00001 0.00000 0.00436 0.00436 4.04397 R8 2.02948 0.00000 0.00000 -0.00004 -0.00004 2.02944 R9 2.03001 0.00002 0.00000 0.00002 0.00002 2.03003 R10 2.61076 0.00020 0.00000 -0.00020 -0.00020 2.61055 R11 2.03003 0.00001 0.00000 0.00000 0.00000 2.03003 R12 2.02947 0.00000 0.00000 -0.00003 -0.00003 2.02944 R13 2.61006 0.00007 0.00000 0.00049 0.00049 2.61055 R14 2.03402 0.00000 0.00000 0.00003 0.00003 2.03404 R15 2.03003 0.00000 0.00000 0.00000 0.00000 2.03003 R16 2.02948 0.00000 0.00000 -0.00004 -0.00004 2.02944 A1 1.80453 0.00000 0.00000 -0.00011 -0.00011 1.80442 A2 2.08814 0.00000 0.00000 -0.00004 -0.00004 2.08810 A3 2.07438 0.00001 0.00000 0.00000 0.00000 2.07439 A4 1.76422 0.00001 0.00000 -0.00016 -0.00016 1.76406 A5 1.59519 -0.00003 0.00000 -0.00007 -0.00007 1.59513 A6 2.00143 0.00001 0.00000 0.00022 0.00022 2.00165 A7 2.12329 0.00008 0.00000 0.00050 0.00050 2.12379 A8 2.05026 -0.00003 0.00000 -0.00036 -0.00036 2.04989 A9 2.05018 -0.00005 0.00000 -0.00028 -0.00028 2.04989 A10 1.80490 0.00004 0.00000 -0.00048 -0.00048 1.80442 A11 2.08784 -0.00001 0.00000 0.00025 0.00025 2.08810 A12 2.07399 0.00000 0.00000 0.00040 0.00040 2.07439 A13 1.76405 0.00001 0.00000 0.00001 0.00001 1.76406 A14 1.59598 0.00000 0.00000 -0.00086 -0.00086 1.59512 A15 2.00164 -0.00001 0.00000 0.00001 0.00001 2.00165 A16 1.80516 -0.00001 0.00000 -0.00074 -0.00074 1.80442 A17 1.59592 0.00000 0.00000 -0.00079 -0.00079 1.59512 A18 1.76431 0.00002 0.00000 -0.00025 -0.00025 1.76406 A19 2.07394 0.00001 0.00000 0.00044 0.00044 2.07438 A20 2.08783 0.00000 0.00000 0.00027 0.00027 2.08810 A21 2.00145 -0.00001 0.00000 0.00020 0.00020 2.00165 A22 2.12320 0.00006 0.00000 0.00059 0.00059 2.12379 A23 2.05024 -0.00003 0.00000 -0.00034 -0.00034 2.04989 A24 2.05041 -0.00004 0.00000 -0.00052 -0.00052 2.04989 A25 1.80458 -0.00005 0.00000 -0.00017 -0.00017 1.80442 A26 1.59544 -0.00003 0.00000 -0.00031 -0.00031 1.59513 A27 1.76401 0.00003 0.00000 0.00005 0.00005 1.76406 A28 2.07429 0.00002 0.00000 0.00010 0.00010 2.07439 A29 2.08813 0.00001 0.00000 -0.00003 -0.00003 2.08810 A30 2.00150 0.00000 0.00000 0.00015 0.00015 2.00165 D1 1.12900 -0.00002 0.00000 0.00114 0.00114 1.13015 D2 -1.63964 0.00001 0.00000 0.00164 0.00164 -1.63800 D3 3.07110 -0.00001 0.00000 0.00084 0.00084 3.07194 D4 0.30245 0.00002 0.00000 0.00134 0.00134 0.30379 D5 -0.60229 0.00002 0.00000 0.00129 0.00129 -0.60100 D6 2.91225 0.00005 0.00000 0.00179 0.00179 2.91404 D7 0.00109 0.00000 0.00000 -0.00109 -0.00109 0.00000 D8 -2.09561 0.00000 0.00000 -0.00108 -0.00108 -2.09669 D9 2.17187 0.00000 0.00000 -0.00117 -0.00117 2.17070 D10 -2.16976 0.00000 0.00000 -0.00094 -0.00094 -2.17070 D11 2.01672 0.00000 0.00000 -0.00092 -0.00092 2.01580 D12 0.00101 0.00001 0.00000 -0.00101 -0.00101 0.00000 D13 2.09782 0.00000 0.00000 -0.00113 -0.00113 2.09669 D14 0.00112 0.00000 0.00000 -0.00112 -0.00112 0.00000 D15 -2.01459 0.00000 0.00000 -0.00121 -0.00121 -2.01580 D16 -1.13026 0.00001 0.00000 0.00011 0.00011 -1.13015 D17 -3.07225 -0.00002 0.00000 0.00031 0.00031 -3.07194 D18 0.60206 0.00003 0.00000 -0.00106 -0.00107 0.60100 D19 1.63841 -0.00002 0.00000 -0.00040 -0.00040 1.63800 D20 -0.30359 -0.00005 0.00000 -0.00020 -0.00020 -0.30379 D21 -2.91246 0.00001 0.00000 -0.00158 -0.00158 -2.91404 D22 0.00099 -0.00001 0.00000 -0.00099 -0.00099 0.00000 D23 2.09756 0.00000 0.00000 -0.00088 -0.00088 2.09669 D24 -2.16982 0.00000 0.00000 -0.00088 -0.00088 -2.17070 D25 2.17159 0.00000 0.00000 -0.00089 -0.00089 2.17070 D26 -2.01502 0.00001 0.00000 -0.00078 -0.00078 -2.01580 D27 0.00079 0.00000 0.00000 -0.00079 -0.00079 0.00000 D28 -2.09562 -0.00001 0.00000 -0.00107 -0.00107 -2.09669 D29 0.00096 0.00000 0.00000 -0.00096 -0.00096 0.00000 D30 2.01676 -0.00001 0.00000 -0.00097 -0.00097 2.01580 D31 1.12932 -0.00001 0.00000 0.00083 0.00083 1.13015 D32 -1.63978 0.00003 0.00000 0.00177 0.00177 -1.63800 D33 -0.60306 -0.00001 0.00000 0.00207 0.00207 -0.60100 D34 2.91103 0.00004 0.00000 0.00301 0.00301 2.91404 D35 3.07182 0.00000 0.00000 0.00012 0.00012 3.07194 D36 0.30273 0.00005 0.00000 0.00107 0.00107 0.30379 D37 -1.13009 0.00005 0.00000 -0.00006 -0.00006 -1.13015 D38 0.60149 -0.00002 0.00000 -0.00049 -0.00049 0.60100 D39 -3.07195 0.00004 0.00000 0.00001 0.00001 -3.07194 D40 1.63897 0.00001 0.00000 -0.00096 -0.00096 1.63800 D41 -2.91264 -0.00006 0.00000 -0.00140 -0.00140 -2.91404 D42 -0.30290 0.00000 0.00000 -0.00089 -0.00089 -0.30379 Item Value Threshold Converged? 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8682,-0.00008482,-0.00006997,-0.00020106,0.00002456,-0.00006088,0.0001 9942,0.00002316,-0.00006037,0.00031817,0.00001186,-0.00012735,-0.00001 491,0.00000350,-0.00001458,0.00005570,0.00001780,-0.00005976,-0.000066 98,-0.00003772,0.00006910,-0.00004872,-0.00000804,0.00003670,-0.000006 58,0.00000074,0.00000471,0.00003306,0.00002357,-0.00004327,-0.00002838 ,0.00001451,0.00002941,-0.00002684,0.00001165,0.00000684,-0.00002003,0 .00001212,0.00000223,0.00002183,0.00002364,-0.00002340|||@ LET US REMEMBER, PLEASE, THAT THE SEARCH FOR THE CONSTITUTION OF THE WORLD IS ONE OF THE GREATEST AND NOBLEST PROBLEMS PRESENTED BY NATURE. -- GALILEO 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 17:07:10 2015.