Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5484. 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 13-Mar-2014 ****************************************** %chk=\\ic.ac.uk\homes\yhl211\year 3\phy computational\chair boat\boat qst2 opt+f req b3lyp.chk Default route: MaxDisk=10GB ------------------------------------------------ # opt=qst2 freq b3lyp/6-31g(d) geom=connectivity ------------------------------------------------ 1/5=1,14=-1,18=20,26=3,27=202,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-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=1,14=-1,18=20,26=3,27=202/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-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=1,14=-1,18=20,26=3,27=202/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.19129 -0.39087 -1.93269 C -1.35713 0.80984 -2.44553 C -0.93689 1.21805 -3.83606 C 0.16112 2.26027 -3.49085 C 0.11145 2.2038 -1.98381 C 1.09 1.77451 -1.21547 H -1.49618 -0.62624 -0.9308 H -1.80775 1.5862 -1.85058 H -0.81256 2.53083 -1.5377 H 2.02621 1.44042 -1.62383 H 0.99844 1.74163 -0.14651 H -0.74584 -1.19078 -2.49534 H -1.74446 1.67155 -4.40229 H -0.54964 0.38939 -4.41923 H -0.09127 3.24074 -3.88253 H 1.13108 1.98472 -3.89082 ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.42536 1.11684 -1.4549 C -1.59612 1.13635 -2.95399 C -1.15952 0.20233 -3.77204 C 0.77118 2.7592 -3.39481 C -0.35322 2.78234 -2.71115 C -0.49609 2.3475 -1.27334 H -2.36272 1.25103 -0.92406 H -2.10231 1.99961 -3.35188 H -1.26006 3.11502 -3.18732 H 0.45205 2.08406 -0.81688 H -0.96359 3.10394 -0.65069 H -0.97038 0.2003 -1.0948 H -1.29503 0.27109 -4.83461 H -0.65032 -0.67305 -3.41247 H 1.69573 2.43388 -2.9541 H 0.81623 3.06707 -4.42211 Iteration 1 RMS(Cart)= 0.07834132 RMS(Int)= 0.73164095 Iteration 2 RMS(Cart)= 0.05099516 RMS(Int)= 0.72686385 Iteration 3 RMS(Cart)= 0.04492593 RMS(Int)= 0.72533106 Iteration 4 RMS(Cart)= 0.04107883 RMS(Int)= 0.72596335 Iteration 5 RMS(Cart)= 0.03870300 RMS(Int)= 0.72809800 Iteration 6 RMS(Cart)= 0.03625195 RMS(Int)= 0.73081592 Iteration 7 RMS(Cart)= 0.03480481 RMS(Int)= 0.73280680 Iteration 8 RMS(Cart)= 0.02434949 RMS(Int)= 0.73464686 Iteration 9 RMS(Cart)= 0.01192536 RMS(Int)= 0.73582561 Iteration 10 RMS(Cart)= 0.01121262 RMS(Int)= 0.73704273 Iteration 11 RMS(Cart)= 0.01064072 RMS(Int)= 0.73857225 Iteration 12 RMS(Cart)= 0.00997055 RMS(Int)= 0.74051135 Iteration 13 RMS(Cart)= 0.00919204 RMS(Int)= 0.74288382 Iteration 14 RMS(Cart)= 0.00837264 RMS(Int)= 0.74568015 Iteration 15 RMS(Cart)= 0.00764309 RMS(Int)= 0.74887916 Iteration 16 RMS(Cart)= 0.00717275 RMS(Int)= 0.75246244 Iteration 17 RMS(Cart)= 0.00571942 RMS(Int)= 0.75481046 Iteration 18 RMS(Cart)= 0.00403350 RMS(Int)= 0.75569978 Iteration 19 RMS(Cart)= 0.00246917 RMS(Int)= 0.75612842 Iteration 20 RMS(Cart)= 0.00170298 RMS(Int)= 0.75636265 Iteration 21 RMS(Cart)= 0.00125129 RMS(Int)= 0.75650376 Iteration 22 RMS(Cart)= 0.00095070 RMS(Int)= 0.75659613 Iteration 23 RMS(Cart)= 0.00073781 RMS(Int)= 0.75666062 Iteration 24 RMS(Cart)= 0.00058159 RMS(Int)= 0.75670764 Iteration 25 RMS(Cart)= 0.00046402 RMS(Int)= 0.75674286 Iteration 26 RMS(Cart)= 0.00037382 RMS(Int)= 0.75676959 Iteration 27 RMS(Cart)= 0.00030368 RMS(Int)= 0.75678997 Iteration 28 RMS(Cart)= 0.00024875 RMS(Int)= 0.75680546 Iteration 29 RMS(Cart)= 0.00020573 RMS(Int)= 0.75681711 Iteration 30 RMS(Cart)= 0.00017231 RMS(Int)= 0.75682572 Iteration 31 RMS(Cart)= 0.00014677 RMS(Int)= 0.75683188 Iteration 32 RMS(Cart)= 0.00012777 RMS(Int)= 0.75683608 Iteration 33 RMS(Cart)= 0.00011418 RMS(Int)= 0.75683868 Iteration 34 RMS(Cart)= 0.00010497 RMS(Int)= 0.75683999 Iteration 35 RMS(Cart)= 0.00009918 RMS(Int)= 0.75684024 Iteration 36 RMS(Cart)= 0.00008425 RMS(Int)= 0.75684005 Iteration 37 RMS(Cart)= 0.00007069 RMS(Int)= 0.75683970 Iteration 38 RMS(Cart)= 0.00005989 RMS(Int)= 0.75683924 Iteration 39 RMS(Cart)= 0.00005102 RMS(Int)= 0.75683873 Iteration 40 RMS(Cart)= 0.00004365 RMS(Int)= 0.75683818 Iteration 41 RMS(Cart)= 0.00003745 RMS(Int)= 0.75683763 Iteration 42 RMS(Cart)= 0.00003220 RMS(Int)= 0.75683707 Iteration 43 RMS(Cart)= 0.00002774 RMS(Int)= 0.75683654 Iteration 44 RMS(Cart)= 0.00002394 RMS(Int)= 0.75683603 Iteration 45 RMS(Cart)= 0.00002068 RMS(Int)= 0.75683554 Iteration 46 RMS(Cart)= 0.00001789 RMS(Int)= 0.75683508 Iteration 47 RMS(Cart)= 0.00001549 RMS(Int)= 0.75683466 Iteration 48 RMS(Cart)= 0.00001343 RMS(Int)= 0.75683427 Iteration 49 RMS(Cart)= 0.00001165 RMS(Int)= 0.75683391 Iteration 50 RMS(Cart)= 0.00001011 RMS(Int)= 0.75683359 Iteration 51 RMS(Cart)= 0.00000878 RMS(Int)= 0.75683329 Iteration 52 RMS(Cart)= 0.00000763 RMS(Int)= 0.75683303 Iteration 53 RMS(Cart)= 0.00000663 RMS(Int)= 0.75683279 Iteration 54 RMS(Cart)= 0.00000577 RMS(Int)= 0.75683257 Iteration 55 RMS(Cart)= 0.00000502 RMS(Int)= 0.75683238 Iteration 56 RMS(Cart)= 0.00000437 RMS(Int)= 0.75683221 Iteration 57 RMS(Cart)= 0.00000380 RMS(Int)= 0.75683206 Iteration 58 RMS(Cart)= 0.00000331 RMS(Int)= 0.75683193 Iteration 59 RMS(Cart)= 0.00000288 RMS(Int)= 0.75683181 Iteration 60 RMS(Cart)= 0.00000251 RMS(Int)= 0.75683170 Iteration 61 RMS(Cart)= 0.00000218 RMS(Int)= 0.75683161 Iteration 62 RMS(Cart)= 0.00000190 RMS(Int)= 0.75683152 Iteration 63 RMS(Cart)= 0.00000166 RMS(Int)= 0.75683145 Iteration 64 RMS(Cart)= 0.00000144 RMS(Int)= 0.75683139 Iteration 65 RMS(Cart)= 0.00000126 RMS(Int)= 0.75683133 Iteration 66 RMS(Cart)= 0.00000109 RMS(Int)= 0.75683128 Iteration 67 RMS(Cart)= 0.00000095 RMS(Int)= 0.75683124 Iteration 1 RMS(Cart)= 0.00000083 RMS(Int)= 0.75683120 Iteration 1 RMS(Cart)= 0.00000072 RMS(Int)= 0.75683116 Iteration 1 RMS(Cart)= 0.00000063 RMS(Int)= 0.75683114 Iteration 1 RMS(Cart)= 0.00000055 RMS(Int)= 0.75683111 Iteration 1 RMS(Cart)= 0.00000048 RMS(Int)= 0.75683109 Iteration 1 RMS(Cart)= 0.00000042 RMS(Int)= 0.75683107 Iteration 1 RMS(Cart)= 0.00000036 RMS(Int)= 0.75683105 Iteration 1 RMS(Cart)= 0.00000032 RMS(Int)= 0.75683103 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.75683102 Var Old X New X DQ Goal DQ Act. Rel. Err. Overall 1 2.4871 2.6813 0.1822 0.1942 1.0659 2 6.0964 4.5607 -1.5811 -1.5357 0.9713 3 2.0284 2.0399 0.0115 0.0115 1.0000 4 2.0308 2.0404 0.0096 0.0096 5 2.8514 2.6759 -0.1822 -0.1755 0.9636 6 2.0351 2.0351 0.0000 0.0000 7 2.9343 4.4701 1.5811 1.5358 0.9714 8 2.0514 2.0399 -0.0115 -0.0115 1.0000 9 2.0499 2.0404 -0.0096 -0.0096 10 2.8514 2.6743 -0.1822 -0.1772 0.9727 11 2.0514 2.0411 -0.0103 -0.0103 1.0000 12 2.0499 2.0392 -0.0108 -0.0108 1.0000 13 2.4871 2.6436 0.1822 0.1565 0.8591 14 2.0351 2.0351 0.0000 0.0000 15 2.0308 2.0404 0.0096 0.0096 16 2.0284 2.0399 0.0115 0.0115 1.0000 17 1.1190 1.4451 0.3132 0.3262 1.0415 18 2.1270 2.1049 -0.0797 -0.0221 0.2778 19 2.1262 2.0896 -0.0784 -0.0366 0.4674 20 1.7118 1.7203 0.1145 0.0085 0.0739 21 1.8996 1.9209 0.0304 0.0213 0.7007 22 2.0300 2.0114 -0.0750 -0.0186 0.2479 23 2.1783 2.1682 0.0000 -0.0101 24 2.0888 2.0582 -0.0364 -0.0306 0.8398 25 2.0160 2.0567 0.0364 0.0407 1.1182 26 1.7453 1.4196 -0.3132 -0.3257 1.0401 27 1.9676 2.1455 0.0797 0.1779 2.2323 28 1.9695 2.0257 0.0784 0.0562 0.7172 29 1.9408 1.9193 -0.1145 -0.0215 0.1875 30 1.9604 1.9194 -0.0304 -0.0410 1.3484 31 1.8800 1.9486 0.0750 0.0686 0.9143 32 1.7453 1.4496 -0.3132 -0.2957 0.9442 33 1.9408 2.6806 -0.0206 0.7398 -35.9091 34 1.9604 1.6386 -0.1243 -0.3218 2.5889 35 1.9676 2.1528 0.0793 0.1851 2.3351 36 1.9695 2.1732 0.0788 0.2038 2.5871 37 1.8800 1.2440 0.0750 -0.6360 -8.4795 38 2.1783 2.1969 0.0000 0.0186 39 2.0160 2.0430 0.0364 0.0270 0.7422 40 2.0888 2.0433 -0.0364 -0.0455 1.2505 41 1.1190 1.3880 0.3132 0.2691 0.8591 42 1.8996 1.9513 0.0304 0.0517 1.7002 43 1.7118 1.7280 0.1145 0.0162 0.1414 44 2.1262 2.0949 -0.0784 -0.0313 0.3992 45 2.1270 2.1161 -0.0797 -0.0109 0.1370 46 2.0300 2.0035 -0.0750 -0.0264 0.3525 47 1.6733 1.8400 0.1640 0.1668 1.0166 48 -1.4494 -1.2882 0.1637 0.1613 0.9853 49 3.1260 -2.7725 -2.6727 -5.8986 2.2069 50 0.0033 0.3825 0.4685 0.3791 0.8093 51 -0.0191 -0.0628 -0.0328 -0.0437 1.3322 52 3.1414 3.0922 -0.0332 -0.0492 1.4834 53 0.0000 -0.0081 0.0000 -0.0081 54 -2.0417 -2.0729 -0.0255 -0.0312 1.2241 55 2.1222 2.0918 -0.0200 -0.0303 1.5166 56 -2.1222 -2.1023 0.0200 0.0199 0.9944 57 2.1193 2.1161 -0.0055 -0.0032 58 0.0000 -0.0024 0.0000 -0.0024 59 2.0417 2.0702 0.0255 0.0284 1.1162 60 0.0000 0.0053 0.0000 0.0053 61 -2.1193 -2.1132 0.0055 0.0061 62 -2.0013 -1.8336 0.1640 0.1678 1.0227 63 2.2195 2.5606 -2.6727 0.3411 -0.1276 64 0.0847 0.0525 -0.0328 -0.0322 0.9803 65 1.1221 1.2946 0.1637 0.1726 1.0542 66 -0.9403 -0.5944 0.4685 0.3459 0.7383 67 -3.0750 -3.1024 -0.0332 -0.0274 0.8254 68 0.0000 0.0302 0.0000 0.0302 69 -2.0821 -3.1391 2.0619 -1.0570 -0.5126 70 2.0927 2.2000 -2.1074 0.1074 -0.0510 71 2.0821 2.1592 0.0200 0.0770 3.8508 72 0.0000 -1.0101 -1.0597 -1.0101 0.9533 73 -2.1084 -1.9541 1.0542 0.1542 0.1463 74 -2.0927 -1.9713 0.0255 0.1214 4.7637 75 2.1084 1.1426 -1.0542 -0.9658 0.9162 76 0.0000 0.1986 1.0597 0.1986 0.1874 77 2.0013 1.8873 -0.1640 -0.1140 0.6952 78 -1.1221 -1.2516 -0.1637 -0.1296 0.7915 79 -2.2195 -1.2395 1.1002 0.9799 0.8907 80 0.9403 1.9047 1.1005 0.9644 0.8763 81 -0.0847 0.3174 1.6054 0.4021 0.2505 82 3.0750 -2.8215 -1.5359 -5.8966 3.8392 83 -1.6733 -1.8638 -0.1640 -0.1905 1.1615 84 0.0191 0.0426 0.0328 0.0236 0.7180 85 -3.1260 2.7744 2.6727 5.9005 2.2076 86 1.4494 1.2751 -0.1637 -0.1743 1.0649 87 -3.1414 -3.1016 0.0332 0.0398 1.1993 88 -0.0033 -0.3698 -0.4685 -0.3665 0.7823 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4189 1.3161 1.5089 estimate D2E/DX2 ! ! R2 R(1,6) 2.4134 3.2261 1.5528 estimate D2E/DX2 ! ! R3 R(1,7) 1.0795 1.0734 1.0856 estimate D2E/DX2 ! ! R4 R(1,12) 1.0797 1.0746 1.0848 estimate D2E/DX2 ! ! R5 R(2,3) 1.416 1.5089 1.3161 estimate D2E/DX2 ! ! R6 R(2,8) 1.0769 1.0769 1.0769 estimate D2E/DX2 ! ! R7 R(3,4) 2.3655 1.5528 3.2261 estimate D2E/DX2 ! ! R8 R(3,13) 1.0795 1.0856 1.0734 estimate D2E/DX2 ! ! R9 R(3,14) 1.0797 1.0848 1.0746 estimate D2E/DX2 ! ! R10 R(4,5) 1.4152 1.5089 1.3161 estimate D2E/DX2 ! ! R11 R(4,15) 1.0801 1.0856 1.0746 estimate D2E/DX2 ! ! R12 R(4,16) 1.0791 1.0848 1.0734 estimate D2E/DX2 ! ! R13 R(5,6) 1.3989 1.3161 1.5089 estimate D2E/DX2 ! ! R14 R(5,9) 1.0769 1.0769 1.0769 estimate D2E/DX2 ! ! R15 R(6,10) 1.0797 1.0746 1.0848 estimate D2E/DX2 ! ! R16 R(6,11) 1.0795 1.0734 1.0856 estimate D2E/DX2 ! ! A1 A(2,1,6) 82.8004 64.1121 100.0 estimate D2E/DX2 ! ! A2 A(2,1,7) 120.5992 121.8675 112.7375 estimate D2E/DX2 ! ! A3 A(2,1,12) 119.724 121.8227 112.8417 estimate D2E/DX2 ! ! A4 A(6,1,7) 98.5631 98.0785 111.1992 estimate D2E/DX2 ! ! A5 A(6,1,12) 110.0592 108.8385 112.3225 estimate D2E/DX2 ! ! A6 A(7,1,12) 115.2442 116.3095 107.715 estimate D2E/DX2 ! ! A7 A(1,2,3) 124.2288 124.8058 124.8058 estimate D2E/DX2 ! ! A8 A(1,2,8) 117.9273 119.6797 115.5065 estimate D2E/DX2 ! ! A9 A(3,2,8) 117.8397 115.5065 119.6797 estimate D2E/DX2 ! ! A10 A(2,3,4) 81.3372 100.0 64.1121 estimate D2E/DX2 ! ! A11 A(2,3,13) 122.9281 112.7375 121.8675 estimate D2E/DX2 ! ! A12 A(2,3,14) 116.0623 112.8417 121.8227 estimate D2E/DX2 ! ! A13 A(4,3,13) 109.9693 111.1992 98.0785 estimate D2E/DX2 ! ! A14 A(4,3,14) 109.9736 112.3225 108.8385 estimate D2E/DX2 ! ! A15 A(13,3,14) 111.6442 107.715 116.3095 estimate D2E/DX2 ! ! A16 A(3,4,5) 83.0579 100.0 64.1121 estimate D2E/DX2 ! ! A17 A(3,4,15) 153.5856 111.1992 108.8385 estimate D2E/DX2 ! ! A18 A(3,4,16) 93.884 112.3225 98.0785 estimate D2E/DX2 ! ! A19 A(5,4,15) 123.3449 112.7375 121.8227 estimate D2E/DX2 ! ! A20 A(5,4,16) 124.517 112.8417 121.8675 estimate D2E/DX2 ! ! A21 A(15,4,16) 71.2764 107.715 116.3095 estimate D2E/DX2 ! ! A22 A(4,5,6) 125.8741 124.8058 124.8058 estimate D2E/DX2 ! ! A23 A(4,5,9) 117.0552 115.5065 119.6797 estimate D2E/DX2 ! ! A24 A(6,5,9) 117.0705 119.6797 115.5065 estimate D2E/DX2 ! ! A25 A(1,6,5) 79.528 64.1121 100.0 estimate D2E/DX2 ! ! A26 A(1,6,10) 111.8003 108.8385 112.3225 estimate D2E/DX2 ! ! A27 A(1,6,11) 99.006 98.0785 111.1992 estimate D2E/DX2 ! ! A28 A(5,6,10) 120.03 121.8227 112.8417 estimate D2E/DX2 ! ! A29 A(5,6,11) 121.2419 121.8675 112.7375 estimate D2E/DX2 ! ! A30 A(10,6,11) 114.7949 116.3095 107.715 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 105.4266 95.8716 114.6688 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -73.806 -83.0466 -64.2899 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -158.854 179.1081 -127.1653 estimate D2E/DX2 ! ! D4 D(7,1,2,8) 21.9134 0.1899 53.876 estimate D2E/DX2 ! ! D5 D(12,1,2,3) -3.5979 -1.0921 -4.854 estimate D2E/DX2 ! ! D6 D(12,1,2,8) 177.1694 179.9897 176.1874 estimate D2E/DX2 ! ! D7 D(2,1,6,5) -0.4613 0.0 0.0 estimate D2E/DX2 ! ! D8 D(2,1,6,10) -118.7686 -116.9816 -119.9012 estimate D2E/DX2 ! ! D9 D(2,1,6,11) 119.8519 121.5904 119.2978 estimate D2E/DX2 ! ! D10 D(7,1,6,5) -120.4505 -121.5904 -119.2978 estimate D2E/DX2 ! ! D11 D(7,1,6,10) 121.2422 121.4279 120.801 estimate D2E/DX2 ! ! D12 D(7,1,6,11) -0.1374 0.0 0.0 estimate D2E/DX2 ! ! D13 D(12,1,6,5) 118.611 116.9816 119.9012 estimate D2E/DX2 ! ! D14 D(12,1,6,10) 0.3037 0.0 0.0 estimate D2E/DX2 ! ! D15 D(12,1,6,11) -121.0759 -121.4279 -120.801 estimate D2E/DX2 ! ! D16 D(1,2,3,4) -105.0566 -114.6688 -95.8716 estimate D2E/DX2 ! ! D17 D(1,2,3,13) 146.7089 127.1653 -179.1081 estimate D2E/DX2 ! ! D18 D(1,2,3,14) 3.0101 4.854 1.0921 estimate D2E/DX2 ! ! D19 D(8,2,3,4) 74.1766 64.2899 83.0466 estimate D2E/DX2 ! ! D20 D(8,2,3,13) -34.0579 -53.876 -0.1899 estimate D2E/DX2 ! ! D21 D(8,2,3,14) -177.7566 -176.1874 -179.9897 estimate D2E/DX2 ! ! D22 D(2,3,4,5) 1.7287 0.0 0.0 estimate D2E/DX2 ! ! D23 D(2,3,4,15) -179.86 -119.2978 116.9816 estimate D2E/DX2 ! ! D24 D(2,3,4,16) 126.0535 119.9012 -121.5904 estimate D2E/DX2 ! ! D25 D(13,3,4,5) 123.7121 119.2978 121.5904 estimate D2E/DX2 ! ! D26 D(13,3,4,15) -57.8767 0.0 -121.4279 estimate D2E/DX2 ! ! D27 D(13,3,4,16) -111.9632 -120.801 0.0 estimate D2E/DX2 ! ! D28 D(14,3,4,5) -112.9473 -119.9012 -116.9816 estimate D2E/DX2 ! ! D29 D(14,3,4,15) 65.464 120.801 0.0 estimate D2E/DX2 ! ! D30 D(14,3,4,16) 11.3775 0.0 121.4279 estimate D2E/DX2 ! ! D31 D(3,4,5,6) 108.1346 114.6688 95.8716 estimate D2E/DX2 ! ! D32 D(3,4,5,9) -71.7131 -64.2899 -83.0466 estimate D2E/DX2 ! ! D33 D(15,4,5,6) -71.0194 -127.1653 -1.0921 estimate D2E/DX2 ! ! D34 D(15,4,5,9) 109.1329 53.876 179.9897 estimate D2E/DX2 ! ! D35 D(16,4,5,6) 18.1874 -4.854 179.1081 estimate D2E/DX2 ! ! D36 D(16,4,5,9) -161.6604 176.1874 0.1899 estimate D2E/DX2 ! ! D37 D(4,5,6,1) -106.7884 -95.8716 -114.6688 estimate D2E/DX2 ! ! D38 D(4,5,6,10) 2.4426 1.0921 4.854 estimate D2E/DX2 ! ! D39 D(4,5,6,11) 158.964 -179.1081 127.1653 estimate D2E/DX2 ! ! D40 D(9,5,6,1) 73.0593 83.0466 64.2899 estimate D2E/DX2 ! ! D41 D(9,5,6,10) -177.7097 -179.9897 -176.1874 estimate D2E/DX2 ! ! D42 D(9,5,6,11) -21.1882 -0.1899 -53.876 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 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 -0.785757 -0.204004 -1.800260 2 6 0 -1.381616 0.860163 -2.525322 3 6 0 -1.340040 0.984818 -3.935241 4 6 0 0.245576 2.651160 -3.383329 5 6 0 -0.023234 2.226027 -2.060578 6 6 0 0.841756 1.489192 -1.244560 7 1 0 -1.117873 -0.441805 -0.801058 8 1 0 -1.888229 1.629293 -1.967158 9 1 0 -0.980863 2.491752 -1.645727 10 1 0 1.827995 1.228950 -1.598644 11 1 0 0.730442 1.484655 -0.170855 12 1 0 -0.310288 -1.014199 -2.332503 13 1 0 -2.144757 1.417597 -4.510035 14 1 0 -0.858030 0.179283 -4.468670 15 1 0 0.956484 3.427752 -3.624443 16 1 0 1.013724 2.233420 -4.015661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418878 0.000000 3 C 2.505728 1.416030 0.000000 4 C 3.423699 2.567411 2.365477 0.000000 5 C 2.560128 1.981608 2.605559 1.415156 0.000000 6 C 2.413403 2.641858 3.500627 2.505979 1.398935 7 H 1.079470 2.176641 3.450756 4.253651 3.146737 8 H 2.145759 1.076924 2.142244 2.757331 1.960363 9 H 2.707222 1.896410 2.764369 2.132797 1.076924 10 H 2.987592 3.361003 3.944076 2.777019 2.152812 11 H 2.793813 3.224019 4.325198 3.451930 2.165344 12 H 1.079708 2.167524 2.761382 3.853321 3.264262 13 H 3.437929 2.198227 1.079470 2.916305 3.339799 14 H 2.696766 2.124699 1.079708 2.916520 3.268785 15 H 4.421844 3.642430 3.367275 1.080103 2.202196 16 H 3.753288 3.137611 2.665648 1.079075 2.213072 6 7 8 9 10 6 C 0.000000 7 H 2.786680 0.000000 8 H 2.827471 2.498537 0.000000 9 H 2.118490 3.055813 1.292465 0.000000 10 H 1.079708 3.479325 3.755849 3.080028 0.000000 11 H 1.079470 2.743114 3.178846 2.473471 1.818953 12 H 2.962734 1.823500 3.100231 3.634973 3.184733 13 H 4.425801 4.274152 2.564536 3.273029 4.928950 14 H 3.872986 3.728894 3.069431 3.651248 4.068610 15 H 3.071648 5.219955 3.751459 2.923137 3.114182 16 H 2.874448 4.694061 3.603147 3.108328 2.741163 11 12 13 14 15 11 H 0.000000 12 H 3.464118 0.000000 13 H 5.205742 3.744404 0.000000 14 H 4.764290 2.507515 1.786282 0.000000 15 H 3.969131 4.796327 3.800354 3.815460 0.000000 16 H 3.927268 3.890124 3.299391 2.815699 1.258077 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.924478 1.431949 -0.254651 2 6 0 0.997382 0.191628 0.430552 3 6 0 1.427493 -1.020977 -0.160832 4 6 0 -0.895136 -1.463477 -0.089644 5 6 0 -0.953009 -0.157974 0.453476 6 6 0 -1.445322 0.979045 -0.196013 7 1 0 0.923833 2.362625 0.292247 8 1 0 0.695027 0.167722 1.463883 9 1 0 -0.582548 -0.027750 1.456254 10 1 0 -1.862427 0.896351 -1.188461 11 1 0 -1.769230 1.845484 0.360426 12 1 0 1.263459 1.499192 -1.277558 13 1 0 1.964634 -1.781832 0.384909 14 1 0 1.759507 -0.957072 -1.186235 15 1 0 -1.769080 -2.074817 -0.260250 16 1 0 -0.958488 -1.691072 -1.142540 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3797385 3.8838992 2.3854547 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.9553852633 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.23D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Problem detected with inexpensive integrals. Switching to full accuracy and repeating last cycle. EnCoef did 100 forward-backward iterations EnCoef did 8 forward-backward iterations EnCoef did 2 forward-backward iterations SCF Done: E(RB3LYP) = -234.308842993 A.U. after 20 cycles NFock= 20 Conv=0.86D-08 -V/T= 2.0078 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -10.20737 -10.20306 -10.19198 -10.18547 -10.17031 Alpha occ. eigenvalues -- -10.15677 -0.83068 -0.74871 -0.68699 -0.65305 Alpha occ. eigenvalues -- -0.62055 -0.53445 -0.49119 -0.45040 -0.43775 Alpha occ. eigenvalues -- -0.41180 -0.39517 -0.38297 -0.36953 -0.32686 Alpha occ. eigenvalues -- -0.27654 -0.20230 -0.16782 Alpha virt. eigenvalues -- -0.07428 -0.02580 0.07832 0.10836 0.11923 Alpha virt. eigenvalues -- 0.13715 0.15803 0.16454 0.17559 0.18184 Alpha virt. eigenvalues -- 0.19804 0.22304 0.27300 0.28691 0.33542 Alpha virt. eigenvalues -- 0.35478 0.40776 0.46625 0.48620 0.52792 Alpha virt. eigenvalues -- 0.54220 0.57118 0.59023 0.60602 0.61793 Alpha virt. eigenvalues -- 0.62690 0.63610 0.66064 0.69940 0.78356 Alpha virt. eigenvalues -- 0.80010 0.81713 0.83671 0.84810 0.85573 Alpha virt. eigenvalues -- 0.87355 0.89485 0.90421 0.93311 0.93938 Alpha virt. eigenvalues -- 0.95932 0.96990 0.99387 1.00033 1.08757 Alpha virt. eigenvalues -- 1.16252 1.23878 1.27708 1.31640 1.38300 Alpha virt. eigenvalues -- 1.40654 1.55800 1.57749 1.63224 1.72873 Alpha virt. eigenvalues -- 1.73718 1.75797 1.83256 1.88920 1.90765 Alpha virt. eigenvalues -- 1.94815 1.95327 1.97895 2.01820 2.03720 Alpha virt. eigenvalues -- 2.08951 2.14088 2.17234 2.27826 2.28712 Alpha virt. eigenvalues -- 2.32046 2.33943 2.40173 2.44498 2.51187 Alpha virt. eigenvalues -- 2.56183 2.60868 2.76009 2.77258 2.82864 Alpha virt. eigenvalues -- 2.89321 4.16811 4.22958 4.25316 4.33956 Alpha virt. eigenvalues -- 4.42682 4.69429 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.140773 0.593809 -0.038807 0.003606 -0.039599 -0.060619 2 C 0.593809 5.062622 0.566028 -0.043186 -0.220619 -0.085312 3 C -0.038807 0.566028 5.078245 0.067991 -0.034508 -0.002002 4 C 0.003606 -0.043186 0.067991 5.293136 0.530011 -0.063410 5 C -0.039599 -0.220619 -0.034508 0.530011 4.972930 0.651215 6 C -0.060619 -0.085312 -0.002002 -0.063410 0.651215 5.258235 7 H 0.365487 -0.026367 0.004057 0.000062 -0.001330 -0.000773 8 H -0.060377 0.410156 -0.052519 0.002402 -0.055959 0.004034 9 H 0.002244 -0.045504 -0.001072 -0.057967 0.392345 -0.069583 10 H 0.001239 0.000683 0.000372 -0.008561 -0.033774 0.372172 11 H 0.009870 0.001980 -0.000174 0.007688 -0.028699 0.338076 12 H 0.367670 -0.032146 -0.008541 0.000155 0.000197 0.002481 13 H 0.003700 -0.022851 0.370187 -0.003612 -0.001119 -0.000136 14 H -0.010406 -0.041127 0.370459 -0.000324 0.000904 0.000818 15 H 0.000350 0.003439 0.001856 0.336896 -0.013734 0.002406 16 H 0.000592 -0.001165 -0.010746 0.331458 -0.051972 -0.009118 7 8 9 10 11 12 1 C 0.365487 -0.060377 0.002244 0.001239 0.009870 0.367670 2 C -0.026367 0.410156 -0.045504 0.000683 0.001980 -0.032146 3 C 0.004057 -0.052519 -0.001072 0.000372 -0.000174 -0.008541 4 C 0.000062 0.002402 -0.057967 -0.008561 0.007688 0.000155 5 C -0.001330 -0.055959 0.392345 -0.033774 -0.028699 0.000197 6 C -0.000773 0.004034 -0.069583 0.372172 0.338076 0.002481 7 H 0.539255 -0.005168 0.001135 0.000341 -0.000934 -0.040774 8 H -0.005168 0.636222 -0.045266 -0.000386 0.000874 0.005282 9 H 0.001135 -0.045266 0.660179 0.005917 -0.003842 -0.000421 10 H 0.000341 -0.000386 0.005917 0.559196 -0.043021 -0.000976 11 H -0.000934 0.000874 -0.003842 -0.043021 0.579750 0.000210 12 H -0.040774 0.005282 -0.000421 -0.000976 0.000210 0.539498 13 H -0.000180 -0.005533 0.000663 0.000004 0.000002 -0.000045 14 H 0.000042 0.005987 -0.000355 -0.000089 0.000002 0.006248 15 H 0.000000 -0.000068 -0.001702 0.000197 -0.000396 -0.000007 16 H 0.000016 -0.000343 0.006747 0.004153 0.000396 -0.000120 13 14 15 16 1 C 0.003700 -0.010406 0.000350 0.000592 2 C -0.022851 -0.041127 0.003439 -0.001165 3 C 0.370187 0.370459 0.001856 -0.010746 4 C -0.003612 -0.000324 0.336896 0.331458 5 C -0.001119 0.000904 -0.013734 -0.051972 6 C -0.000136 0.000818 0.002406 -0.009118 7 H -0.000180 0.000042 0.000000 0.000016 8 H -0.005533 0.005987 -0.000068 -0.000343 9 H 0.000663 -0.000355 -0.001702 0.006747 10 H 0.000004 -0.000089 0.000197 0.004153 11 H 0.000002 0.000002 -0.000396 0.000396 12 H -0.000045 0.006248 -0.000007 -0.000120 13 H 0.547267 -0.045879 -0.000240 0.001007 14 H -0.045879 0.575731 0.000111 -0.002264 15 H -0.000240 0.000111 0.634099 -0.126235 16 H 0.001007 -0.002264 -0.126235 0.729933 Mulliken charges: 1 1 C -0.279530 2 C -0.120439 3 C -0.310826 4 C -0.396343 5 C -0.066288 6 C -0.338485 7 H 0.165132 8 H 0.160661 9 H 0.156480 10 H 0.142534 11 H 0.138218 12 H 0.161291 13 H 0.156765 14 H 0.140142 15 H 0.163026 16 H 0.127661 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.046892 2 C 0.040222 3 C -0.013919 4 C -0.105655 5 C 0.090192 6 C -0.057733 Electronic spatial extent (au): = 590.3029 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3233 Y= 1.4174 Z= -0.1838 Tot= 1.4653 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.8979 YY= -38.3939 ZZ= -36.2143 XY= -0.0714 XZ= 0.5761 YZ= 1.5994 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.7292 YY= -0.2252 ZZ= 1.9544 XY= -0.0714 XZ= 0.5761 YZ= 1.5994 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.3597 YYY= 10.6896 ZZZ= 0.5343 XYY= 0.9605 XXY= -3.5546 XXZ= -5.3655 XZZ= 1.1398 YZZ= 1.2894 YYZ= -2.6183 XYZ= -3.8086 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -391.7837 YYYY= -341.1003 ZZZZ= -94.9860 XXXY= -5.3508 XXXZ= 3.2328 YYYX= 3.0456 YYYZ= 12.5011 ZZZX= -0.5823 ZZZY= -0.1302 XXYY= -105.5408 XXZZ= -76.1448 YYZZ= -71.9851 XXYZ= 2.0495 YYXZ= 5.6275 ZZXY= 0.1887 N-N= 2.289553852633D+02 E-N=-9.997427113112D+02 KE= 2.324890652731D+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 -0.046767714 0.018365711 -0.036686404 2 6 -0.063725411 -0.109007605 -0.032082776 3 6 -0.004468097 -0.006932135 0.023167606 4 6 0.014547116 -0.007456945 -0.021839986 5 6 0.116343135 0.042072811 0.048285822 6 6 -0.003186739 0.041915543 -0.016773983 7 1 0.006975998 0.007655684 0.008810950 8 1 -0.034228140 -0.029904172 -0.007700500 9 1 0.029734622 0.041058600 0.016660686 10 1 0.002431078 -0.004811986 -0.005428435 11 1 -0.008026513 -0.004227555 0.006077054 12 1 0.006710359 -0.000314227 -0.003641580 13 1 -0.001716851 0.012835623 0.004295116 14 1 0.010791142 -0.000498423 -0.003666753 15 1 -0.036305256 0.066231992 0.011594462 16 1 0.010891269 -0.066982915 0.008928721 ------------------------------------------------------------------- Cartesian Forces: Max 0.116343135 RMS 0.034794727 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.098060834 RMS 0.027816485 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 --- 0.00820 0.01469 0.01858 0.02064 0.02905 Eigenvalues --- 0.03326 0.03557 0.03593 0.04188 0.04337 Eigenvalues --- 0.05040 0.05130 0.05345 0.05985 0.06740 Eigenvalues --- 0.07560 0.07681 0.08081 0.08813 0.09124 Eigenvalues --- 0.09813 0.10369 0.12376 0.15985 0.15995 Eigenvalues --- 0.15999 0.17162 0.21944 0.35982 0.36029 Eigenvalues --- 0.36030 0.36030 0.36058 0.36058 0.36058 Eigenvalues --- 0.36106 0.36369 0.36369 0.38532 0.40878 Eigenvalues --- 0.42869 0.445841000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D30 1 0.25340 0.25156 0.25155 0.24970 0.23235 D27 D8 D9 D13 D10 1 0.22394 0.21990 0.21805 0.21799 0.21614 QST in optimization variable space. Eigenvectors 1 and 7 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.05988 0.05988 -0.05373 0.03557 2 R2 -0.39940 -0.39940 -0.01260 0.01469 3 R3 0.00299 0.00299 -0.01646 0.01858 4 R4 0.00248 0.00248 -0.00808 0.02064 5 R5 -0.05555 -0.05555 -0.00656 0.02905 6 R6 0.00000 0.00000 -0.03650 0.03326 7 R7 0.39955 0.39955 -0.00279 0.00820 8 R8 -0.00299 -0.00299 0.02423 0.03593 9 R9 -0.00248 -0.00248 0.02767 0.04188 10 R10 -0.03678 -0.03678 0.05547 0.04337 11 R11 -0.00268 -0.00268 -0.00577 0.05040 12 R12 -0.00279 -0.00279 -0.00106 0.05130 13 R13 0.03160 0.03160 -0.00779 0.05345 14 R14 0.00000 0.00000 0.00265 0.05985 15 R15 0.00248 0.00248 0.00175 0.06740 16 R16 0.00299 0.00299 -0.00748 0.07560 17 A1 0.08889 0.08889 -0.00403 0.07681 18 A2 -0.02175 -0.02175 -0.00367 0.08081 19 A3 -0.01242 -0.01242 0.00403 0.08813 20 A4 0.00965 0.00965 -0.00433 0.09124 21 A5 0.00840 0.00840 -0.03736 0.09813 22 A6 -0.01128 -0.01128 -0.05618 0.10369 23 A7 -0.00983 -0.00983 -0.01935 0.12376 24 A8 -0.00451 -0.00451 0.00729 0.15985 25 A9 0.01435 0.01435 -0.00047 0.15995 26 A10 -0.08515 -0.08515 0.00170 0.15999 27 A11 0.04558 0.04558 0.01497 0.17162 28 A12 0.00190 0.00190 0.04728 0.21944 29 A13 -0.00810 -0.00810 0.01052 0.35982 30 A14 -0.01383 -0.01383 -0.00106 0.36029 31 A15 0.01672 0.01672 0.00471 0.36030 32 A16 -0.09463 -0.09463 0.00147 0.36030 33 A17 0.06219 0.06219 0.00205 0.36058 34 A18 -0.10694 -0.10694 0.00347 0.36058 35 A19 0.02759 0.02759 0.00215 0.36058 36 A20 0.09812 0.09812 0.01418 0.36106 37 A21 -0.03662 -0.03662 -0.00494 0.36369 38 A22 0.00820 0.00820 -0.00463 0.36369 39 A23 0.00541 0.00541 -0.01569 0.38532 40 A24 -0.01360 -0.01360 -0.00435 0.40878 41 A25 0.04315 0.04315 -0.01374 0.42869 42 A26 0.04236 0.04236 -0.03832 0.44584 43 A27 0.00693 0.00693 0.000001000.00000 44 A28 -0.01782 -0.01782 0.000001000.00000 45 A29 -0.00169 -0.00169 0.000001000.00000 46 A30 -0.01652 -0.01652 0.000001000.00000 47 D1 0.04917 0.04917 0.000001000.00000 48 D2 0.04872 0.04872 0.000001000.00000 49 D3 0.11358 0.11358 0.000001000.00000 50 D4 0.11313 0.11313 0.000001000.00000 51 D5 -0.00955 -0.00955 0.000001000.00000 52 D6 -0.01000 -0.01000 0.000001000.00000 53 D7 -0.01703 -0.01703 0.000001000.00000 54 D8 -0.01339 -0.01339 0.000001000.00000 55 D9 -0.01634 -0.01634 0.000001000.00000 56 D10 -0.00340 -0.00340 0.000001000.00000 57 D11 0.00024 0.00024 0.000001000.00000 58 D12 -0.00271 -0.00271 0.000001000.00000 59 D13 0.00111 0.00111 0.000001000.00000 60 D14 0.00476 0.00476 0.000001000.00000 61 D15 0.00180 0.00180 0.000001000.00000 62 D16 0.04825 0.04825 0.000001000.00000 63 D17 0.10929 0.10929 0.000001000.00000 64 D18 -0.00672 -0.00672 0.000001000.00000 65 D19 0.04857 0.04857 0.000001000.00000 66 D20 0.10961 0.10961 0.000001000.00000 67 D21 -0.00640 -0.00640 0.000001000.00000 68 D22 0.01704 0.01704 0.000001000.00000 69 D23 -0.31572 -0.31572 0.000001000.00000 70 D24 0.12679 0.12679 0.000001000.00000 71 D25 0.03683 0.03683 0.000001000.00000 72 D26 -0.29593 -0.29593 0.000001000.00000 73 D27 0.14657 0.14657 0.000001000.00000 74 D28 0.04311 0.04311 0.000001000.00000 75 D29 -0.28966 -0.28966 0.000001000.00000 76 D30 0.15285 0.15285 0.000001000.00000 77 D31 0.01989 0.01989 0.000001000.00000 78 D32 0.01776 0.01776 0.000001000.00000 79 D33 0.19547 0.19547 0.000001000.00000 80 D34 0.19333 0.19333 0.000001000.00000 81 D35 0.22744 0.22744 0.000001000.00000 82 D36 0.22530 0.22530 0.000001000.00000 83 D37 -0.07941 -0.07941 0.000001000.00000 84 D38 -0.00695 -0.00695 0.000001000.00000 85 D39 -0.11348 -0.11348 0.000001000.00000 86 D40 -0.07725 -0.07725 0.000001000.00000 87 D41 -0.00479 -0.00479 0.000001000.00000 88 D42 -0.11132 -0.11132 0.000001000.00000 RFO step: Lambda0=7.438689306D-02 Lambda=-8.94608982D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.280 Iteration 1 RMS(Cart)= 0.04089488 RMS(Int)= 0.00592961 Iteration 2 RMS(Cart)= 0.00780135 RMS(Int)= 0.00073749 Iteration 3 RMS(Cart)= 0.00001413 RMS(Int)= 0.00073744 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00073744 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68129 -0.05440 0.00000 0.00955 0.00971 2.69100 R2 4.56067 0.09806 0.00000 -0.07288 -0.07306 4.48761 R3 2.03990 0.00433 0.00000 0.00256 0.00256 2.04246 R4 2.04035 0.00498 0.00000 0.00255 0.00255 2.04291 R5 2.67591 -0.03987 0.00000 -0.03326 -0.03343 2.64248 R6 2.03509 -0.00925 0.00000 -0.00286 -0.00286 2.03223 R7 4.47010 0.07374 0.00000 0.25450 0.25469 4.72479 R8 2.03990 0.00414 0.00000 0.00008 0.00008 2.03998 R9 2.04035 0.00701 0.00000 0.00118 0.00118 2.04153 R10 2.67426 -0.00621 0.00000 -0.01633 -0.01623 2.65802 R11 2.04110 0.02114 0.00000 0.00551 0.00551 2.04661 R12 2.03916 0.02846 0.00000 0.00772 0.00772 2.04688 R13 2.64360 -0.05708 0.00000 -0.00211 -0.00222 2.64138 R14 2.03509 -0.00989 0.00000 -0.00306 -0.00306 2.03203 R15 2.04035 0.00516 0.00000 0.00261 0.00261 2.04296 R16 2.03990 0.00689 0.00000 0.00335 0.00335 2.04326 A1 1.44514 0.04031 0.00000 0.06728 0.06724 1.51238 A2 2.10485 -0.00242 0.00000 -0.01114 -0.01266 2.09220 A3 2.08958 -0.00691 0.00000 -0.00891 -0.00871 2.08087 A4 1.72025 0.00706 0.00000 0.01076 0.01126 1.73151 A5 1.92089 -0.04452 0.00000 -0.02588 -0.02591 1.89498 A6 2.01139 0.00765 0.00000 -0.00228 -0.00265 2.00874 A7 2.16820 0.03674 0.00000 0.00835 0.00836 2.17656 A8 2.05822 -0.01849 0.00000 -0.00820 -0.00827 2.04995 A9 2.05669 -0.01847 0.00000 -0.00034 -0.00042 2.05627 A10 1.41960 0.03552 0.00000 -0.00801 -0.00790 1.41170 A11 2.14550 -0.01082 0.00000 0.01349 0.01344 2.15893 A12 2.02567 -0.00468 0.00000 -0.00221 -0.00280 2.02287 A13 1.91933 0.00864 0.00000 0.00060 0.00048 1.91981 A14 1.91940 -0.04143 0.00000 -0.03376 -0.03377 1.88563 A15 1.94856 0.01160 0.00000 0.01238 0.01214 1.96069 A16 1.44963 0.03556 0.00000 -0.01529 -0.01589 1.43374 A17 2.68058 -0.01689 0.00000 0.01344 0.00972 2.69030 A18 1.63858 -0.04978 0.00000 -0.08091 -0.07832 1.56026 A19 2.15277 -0.01878 0.00000 -0.00037 -0.00193 2.15085 A20 2.17323 -0.03137 0.00000 0.01960 0.01748 2.19071 A21 1.24401 0.04486 0.00000 0.01372 0.01608 1.26009 A22 2.19692 0.05050 0.00000 0.02334 0.02324 2.22016 A23 2.04300 -0.02294 0.00000 -0.00641 -0.00639 2.03661 A24 2.04327 -0.02759 0.00000 -0.01695 -0.01694 2.02633 A25 1.38803 0.01809 0.00000 0.03649 0.03586 1.42388 A26 1.95128 -0.03461 0.00000 -0.00561 -0.00515 1.94614 A27 1.72798 0.01507 0.00000 0.01200 0.01218 1.74016 A28 2.09492 -0.00375 0.00000 -0.01038 -0.01063 2.08429 A29 2.11607 -0.00122 0.00000 -0.00242 -0.00288 2.11319 A30 2.00355 0.00506 0.00000 -0.00426 -0.00455 1.99900 D1 1.84004 -0.05434 0.00000 -0.02995 -0.02984 1.81020 D2 -1.28816 -0.03497 0.00000 -0.01207 -0.01201 -1.30017 D3 -2.77253 -0.02251 0.00000 0.02246 0.02218 -2.75035 D4 0.38246 -0.00313 0.00000 0.04034 0.04001 0.42247 D5 -0.06280 -0.02515 0.00000 -0.03724 -0.03719 -0.09998 D6 3.09219 -0.00578 0.00000 -0.01936 -0.01935 3.07284 D7 -0.00805 -0.00007 0.00000 -0.00794 -0.00792 -0.01597 D8 -2.07290 -0.00226 0.00000 -0.00967 -0.00930 -2.08220 D9 2.09181 -0.00178 0.00000 -0.00911 -0.00867 2.08314 D10 -2.10226 -0.00127 0.00000 -0.00282 -0.00347 -2.10572 D11 2.11607 -0.00346 0.00000 -0.00455 -0.00485 2.11122 D12 -0.00240 -0.00298 0.00000 -0.00398 -0.00422 -0.00662 D13 2.07015 0.00396 0.00000 0.00443 0.00401 2.07416 D14 0.00530 0.00177 0.00000 0.00270 0.00262 0.00792 D15 -2.11317 0.00226 0.00000 0.00326 0.00325 -2.10992 D16 -1.83358 0.05247 0.00000 0.06861 0.06846 -1.76513 D17 2.56055 0.02030 0.00000 0.07224 0.07226 2.63281 D18 0.05254 0.02287 0.00000 0.02731 0.02728 0.07982 D19 1.29463 0.03311 0.00000 0.05069 0.05051 1.34513 D20 -0.59442 0.00094 0.00000 0.05432 0.05431 -0.54011 D21 -3.10244 0.00351 0.00000 0.00939 0.00933 -3.09310 D22 0.03017 0.01266 0.00000 0.01427 0.01373 0.04390 D23 -3.13915 0.00616 0.00000 -0.13728 -0.13784 3.00620 D24 2.20005 -0.01394 0.00000 0.04220 0.04317 2.24322 D25 2.15918 0.01339 0.00000 0.02599 0.02544 2.18463 D26 -1.01014 0.00689 0.00000 -0.12556 -0.12613 -1.13627 D27 -1.95413 -0.01322 0.00000 0.05392 0.05489 -1.89924 D28 -1.97130 0.00589 0.00000 0.01923 0.01862 -1.95268 D29 1.14256 -0.00061 0.00000 -0.13231 -0.13295 1.00961 D30 0.19857 -0.02071 0.00000 0.04717 0.04806 0.24664 D31 1.88731 -0.04577 0.00000 -0.03344 -0.03268 1.85463 D32 -1.25163 -0.02999 0.00000 -0.02116 -0.02036 -1.27199 D33 -1.23952 -0.04199 0.00000 0.04684 0.04568 -1.19384 D34 1.90473 -0.02621 0.00000 0.05911 0.05800 1.96272 D35 0.31743 -0.01336 0.00000 0.07817 0.07814 0.39557 D36 -2.82151 0.00242 0.00000 0.09045 0.09046 -2.73105 D37 -1.86381 0.04910 0.00000 0.00780 0.00758 -1.85623 D38 0.04263 0.01901 0.00000 0.02124 0.02098 0.06361 D39 2.77445 0.02042 0.00000 -0.02838 -0.02827 2.74618 D40 1.27513 0.03333 0.00000 -0.00446 -0.00466 1.27046 D41 -3.10162 0.00324 0.00000 0.00898 0.00874 -3.09288 D42 -0.36980 0.00465 0.00000 -0.04064 -0.04050 -0.41031 Item Value Threshold Converged? Maximum Force 0.098061 0.000450 NO RMS Force 0.027816 0.000300 NO Maximum Displacement 0.171638 0.001800 NO RMS Displacement 0.045864 0.001200 NO Predicted change in Energy=-2.525845D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.766009 -0.181682 -1.800379 2 6 0 -1.428695 0.833066 -2.548014 3 6 0 -1.393418 0.946926 -3.941266 4 6 0 0.284437 2.706253 -3.357464 5 6 0 0.014621 2.257291 -2.052069 6 6 0 0.840380 1.474999 -1.239745 7 1 0 -1.111414 -0.430843 -0.807006 8 1 0 -1.971954 1.579959 -1.997080 9 1 0 -0.936495 2.533459 -1.633273 10 1 0 1.827041 1.204670 -1.589281 11 1 0 0.730523 1.478754 -0.164102 12 1 0 -0.265430 -0.982783 -2.326067 13 1 0 -2.191136 1.377570 -4.527387 14 1 0 -0.879103 0.155321 -4.466585 15 1 0 1.047311 3.439913 -3.587026 16 1 0 0.984633 2.251180 -4.047301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424017 0.000000 3 C 2.500159 1.398341 0.000000 4 C 3.445014 2.664369 2.500251 0.000000 5 C 2.573193 2.087472 2.696052 1.406565 0.000000 6 C 2.374740 2.696730 3.544987 2.511930 1.397759 7 H 1.080822 2.174683 3.435310 4.277220 3.169259 8 H 2.143915 1.075410 2.124922 2.865394 2.099591 9 H 2.725615 1.992574 2.837728 2.119757 1.075304 10 H 2.947956 3.414247 3.996201 2.785831 2.146405 11 H 2.770209 3.280576 4.365883 3.450117 2.164037 12 H 1.081060 2.167892 2.757716 3.869770 3.263676 13 H 3.449468 2.189912 1.079512 3.043449 3.430229 14 H 2.689799 2.107677 1.080332 3.015166 3.323689 15 H 4.426757 3.742432 3.506797 1.083019 2.195708 16 H 3.745961 3.175383 2.714304 1.083163 2.218539 6 7 8 9 10 6 C 0.000000 7 H 2.762065 0.000000 8 H 2.914412 2.490006 0.000000 9 H 2.105347 3.082272 1.453855 0.000000 10 H 1.081089 3.452735 3.839207 3.066716 0.000000 11 H 1.081245 2.729949 3.267023 2.459637 1.818958 12 H 2.905788 1.824246 3.096466 3.646128 3.115484 13 H 4.473050 4.275207 2.547833 3.359479 4.980774 14 H 3.887245 3.713499 3.053256 3.699526 4.086959 15 H 3.068132 5.231764 3.886298 2.928190 3.097624 16 H 2.916443 4.699593 3.659966 3.098055 2.801197 11 12 13 14 15 11 H 0.000000 12 H 3.424205 0.000000 13 H 5.252103 3.758379 0.000000 14 H 4.780558 2.500738 1.794162 0.000000 15 H 3.957639 4.782629 3.952857 3.908099 0.000000 16 H 3.967424 3.870894 3.328541 2.835830 1.276271 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.908161 1.415582 -0.256182 2 6 0 1.061509 0.177163 0.429842 3 6 0 1.483569 -1.015762 -0.165266 4 6 0 -0.974685 -1.463967 -0.079533 5 6 0 -0.998205 -0.161472 0.450918 6 6 0 -1.429669 1.003996 -0.188811 7 1 0 0.936290 2.344125 0.296261 8 1 0 0.807524 0.154350 1.474580 9 1 0 -0.632838 -0.042314 1.455203 10 1 0 -1.849582 0.939758 -1.182943 11 1 0 -1.750259 1.866413 0.379124 12 1 0 1.215448 1.487793 -1.290131 13 1 0 2.018798 -1.791248 0.361514 14 1 0 1.775255 -0.947933 -1.203262 15 1 0 -1.870484 -2.030158 -0.302922 16 1 0 -0.954237 -1.714030 -1.133236 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3856510 3.7081427 2.3201117 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.9728532397 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.39D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\chair boat\boat qst2 opt+freq b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 -0.001769 -0.002548 0.004154 Ang= -0.59 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.334148443 A.U. after 17 cycles NFock= 17 Conv=0.73D-08 -V/T= 2.0083 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 -0.031467680 0.018103141 -0.027316975 2 6 -0.049537171 -0.081383992 -0.032020110 3 6 -0.007539850 -0.015998722 0.023994757 4 6 0.018689768 -0.001796035 -0.024952603 5 6 0.091250998 0.028498668 0.035735460 6 6 -0.004573238 0.022219968 -0.016279729 7 1 0.005682351 0.006994336 0.007265123 8 1 -0.024133168 -0.016400016 -0.002102812 9 1 0.016491863 0.032315964 0.015670568 10 1 0.001971091 -0.004838400 -0.004583950 11 1 -0.008095932 -0.003020630 0.004544596 12 1 0.006126687 0.000162583 -0.002814682 13 1 -0.000103034 0.014241397 0.003797020 14 1 0.009832534 0.000098242 -0.004699362 15 1 -0.032347707 0.065147412 0.013925768 16 1 0.007752487 -0.064343917 0.009836931 ------------------------------------------------------------------- Cartesian Forces: Max 0.091250998 RMS 0.028167779 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.062640033 RMS 0.020585922 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 --- -0.06909 0.00782 0.01503 0.01953 0.02080 Eigenvalues --- 0.02784 0.03463 0.03613 0.04129 0.05037 Eigenvalues --- 0.05244 0.05634 0.05827 0.06591 0.07332 Eigenvalues --- 0.07551 0.07756 0.08168 0.08575 0.08983 Eigenvalues --- 0.10084 0.12108 0.14375 0.15486 0.15990 Eigenvalues --- 0.16004 0.17368 0.24250 0.35983 0.36027 Eigenvalues --- 0.36029 0.36030 0.36058 0.36058 0.36059 Eigenvalues --- 0.36097 0.36369 0.36503 0.38706 0.41042 Eigenvalues --- 0.42805 0.453851000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D23 D26 D29 1 0.39845 -0.38100 -0.30827 -0.29009 -0.28608 D35 D36 D33 D34 D30 1 0.25071 0.25067 0.18383 0.18380 0.16909 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05821 0.05821 -0.03536 -0.06909 2 R2 -0.38100 -0.38100 -0.00008 0.00782 3 R3 0.00303 0.00303 0.00467 0.01503 4 R4 0.00256 0.00256 -0.00104 0.01953 5 R5 -0.05531 -0.05531 0.00209 0.02080 6 R6 -0.00027 -0.00027 0.01602 0.02784 7 R7 0.39845 0.39845 0.00148 0.03463 8 R8 -0.00278 -0.00278 -0.00807 0.03613 9 R9 -0.00221 -0.00221 0.01078 0.04129 10 R10 -0.03615 -0.03615 -0.00383 0.05037 11 R11 -0.00198 -0.00198 -0.00338 0.05244 12 R12 -0.00187 -0.00187 -0.00737 0.05634 13 R13 0.02896 0.02896 -0.00191 0.05827 14 R14 -0.00029 -0.00029 0.00798 0.06591 15 R15 0.00257 0.00257 0.00898 0.07332 16 R16 0.00311 0.00311 0.00580 0.07551 17 A1 0.09003 0.09003 0.00459 0.07756 18 A2 -0.02640 -0.02640 -0.00065 0.08168 19 A3 -0.01349 -0.01349 0.00221 0.08575 20 A4 0.01342 0.01342 -0.00977 0.08983 21 A5 0.00542 0.00542 -0.01408 0.10084 22 A6 -0.01263 -0.01263 0.00296 0.12108 23 A7 -0.00715 -0.00715 0.05438 0.14375 24 A8 -0.00572 -0.00572 -0.00935 0.15486 25 A9 0.01284 0.01284 0.00017 0.15990 26 A10 -0.07990 -0.07990 0.00402 0.16004 27 A11 0.04219 0.04219 0.01642 0.17368 28 A12 0.00012 0.00012 0.05173 0.24250 29 A13 -0.01016 -0.01016 0.00974 0.35983 30 A14 -0.01562 -0.01562 0.00484 0.36027 31 A15 0.01655 0.01655 0.00027 0.36029 32 A16 -0.09089 -0.09089 0.00047 0.36030 33 A17 0.02093 0.02093 -0.00128 0.36058 34 A18 -0.11644 -0.11644 0.00009 0.36058 35 A19 0.04003 0.04003 0.00368 0.36059 36 A20 0.09678 0.09678 0.01188 0.36097 37 A21 -0.01923 -0.01923 -0.00003 0.36369 38 A22 0.01078 0.01078 -0.00748 0.36503 39 A23 0.00432 0.00432 -0.01480 0.38706 40 A24 -0.01509 -0.01509 -0.00327 0.41042 41 A25 0.04268 0.04268 -0.01096 0.42805 42 A26 0.04079 0.04079 -0.03557 0.45385 43 A27 0.00955 0.00955 0.000001000.00000 44 A28 -0.01950 -0.01950 0.000001000.00000 45 A29 -0.00322 -0.00322 0.000001000.00000 46 A30 -0.01783 -0.01783 0.000001000.00000 47 D1 0.04393 0.04393 0.000001000.00000 48 D2 0.04491 0.04491 0.000001000.00000 49 D3 0.11015 0.11015 0.000001000.00000 50 D4 0.11114 0.11114 0.000001000.00000 51 D5 -0.01205 -0.01205 0.000001000.00000 52 D6 -0.01107 -0.01107 0.000001000.00000 53 D7 -0.01708 -0.01708 0.000001000.00000 54 D8 -0.01363 -0.01363 0.000001000.00000 55 D9 -0.01628 -0.01628 0.000001000.00000 56 D10 -0.00447 -0.00447 0.000001000.00000 57 D11 -0.00102 -0.00102 0.000001000.00000 58 D12 -0.00367 -0.00367 0.000001000.00000 59 D13 0.00111 0.00111 0.000001000.00000 60 D14 0.00455 0.00455 0.000001000.00000 61 D15 0.00191 0.00191 0.000001000.00000 62 D16 0.05025 0.05025 0.000001000.00000 63 D17 0.11231 0.11231 0.000001000.00000 64 D18 -0.00381 -0.00381 0.000001000.00000 65 D19 0.04897 0.04897 0.000001000.00000 66 D20 0.11102 0.11102 0.000001000.00000 67 D21 -0.00510 -0.00510 0.000001000.00000 68 D22 0.01755 0.01755 0.000001000.00000 69 D23 -0.30827 -0.30827 0.000001000.00000 70 D24 0.14690 0.14690 0.000001000.00000 71 D25 0.03573 0.03573 0.000001000.00000 72 D26 -0.29009 -0.29009 0.000001000.00000 73 D27 0.16508 0.16508 0.000001000.00000 74 D28 0.03974 0.03974 0.000001000.00000 75 D29 -0.28608 -0.28608 0.000001000.00000 76 D30 0.16909 0.16909 0.000001000.00000 77 D31 0.01752 0.01752 0.000001000.00000 78 D32 0.01749 0.01749 0.000001000.00000 79 D33 0.18383 0.18383 0.000001000.00000 80 D34 0.18380 0.18380 0.000001000.00000 81 D35 0.25071 0.25071 0.000001000.00000 82 D36 0.25067 0.25067 0.000001000.00000 83 D37 -0.07465 -0.07465 0.000001000.00000 84 D38 -0.00540 -0.00540 0.000001000.00000 85 D39 -0.11128 -0.11128 0.000001000.00000 86 D40 -0.07447 -0.07447 0.000001000.00000 87 D41 -0.00522 -0.00522 0.000001000.00000 88 D42 -0.11110 -0.11110 0.000001000.00000 RFO step: Lambda0=1.488845304D-02 Lambda=-4.23891733D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.551 Iteration 1 RMS(Cart)= 0.04089933 RMS(Int)= 0.00497941 Iteration 2 RMS(Cart)= 0.00648770 RMS(Int)= 0.00041061 Iteration 3 RMS(Cart)= 0.00000996 RMS(Int)= 0.00041056 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00041056 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69100 -0.03729 0.00000 0.00472 0.00472 2.69572 R2 4.48761 0.06264 0.00000 -0.05771 -0.05773 4.42987 R3 2.04246 0.00325 0.00000 0.00274 0.00274 2.04520 R4 2.04291 0.00409 0.00000 0.00330 0.00330 2.04620 R5 2.64248 -0.03667 0.00000 -0.03974 -0.03962 2.60286 R6 2.03223 -0.00028 0.00000 0.00494 0.00494 2.03717 R7 4.72479 0.05869 0.00000 0.24705 0.24708 4.97187 R8 2.03998 0.00369 0.00000 0.00146 0.00146 2.04145 R9 2.04153 0.00690 0.00000 0.00417 0.00417 2.04570 R10 2.65802 -0.00370 0.00000 -0.01316 -0.01328 2.64474 R11 2.04661 0.01839 0.00000 0.01101 0.01101 2.05762 R12 2.04688 0.02578 0.00000 0.01638 0.01638 2.06326 R13 2.64138 -0.03845 0.00000 -0.00413 -0.00413 2.63725 R14 2.03203 -0.00018 0.00000 0.00544 0.00544 2.03747 R15 2.04296 0.00449 0.00000 0.00372 0.00372 2.04668 R16 2.04326 0.00533 0.00000 0.00398 0.00398 2.04724 A1 1.51238 0.03024 0.00000 0.06876 0.06871 1.58109 A2 2.09220 -0.00223 0.00000 -0.00756 -0.00843 2.08377 A3 2.08087 -0.00477 0.00000 -0.01183 -0.01144 2.06942 A4 1.73151 0.00408 0.00000 0.00311 0.00309 1.73459 A5 1.89498 -0.03330 0.00000 -0.03516 -0.03492 1.86006 A6 2.00874 0.00617 0.00000 0.00156 0.00121 2.00995 A7 2.17656 0.01868 0.00000 -0.00357 -0.00367 2.17289 A8 2.04995 -0.00904 0.00000 -0.00052 -0.00073 2.04922 A9 2.05627 -0.01005 0.00000 0.00319 0.00299 2.05927 A10 1.41170 0.02456 0.00000 0.00116 0.00164 1.41335 A11 2.15893 -0.00857 0.00000 0.00279 0.00247 2.16141 A12 2.02287 -0.00091 0.00000 0.00928 0.00899 2.03186 A13 1.91981 0.00277 0.00000 -0.01271 -0.01284 1.90697 A14 1.88563 -0.02930 0.00000 -0.03741 -0.03767 1.84796 A15 1.96069 0.00909 0.00000 0.01466 0.01402 1.97472 A16 1.43374 0.02125 0.00000 -0.01073 -0.01132 1.42242 A17 2.69030 -0.00650 0.00000 0.00314 0.00262 2.69292 A18 1.56026 -0.04002 0.00000 -0.08375 -0.08418 1.47608 A19 2.15085 -0.01514 0.00000 0.00147 0.00155 2.15239 A20 2.19071 -0.03145 0.00000 -0.03039 -0.03234 2.15837 A21 1.26009 0.04096 0.00000 0.06516 0.06603 1.32612 A22 2.22016 0.03291 0.00000 0.01850 0.01846 2.23862 A23 2.03661 -0.01543 0.00000 -0.00608 -0.00613 2.03048 A24 2.02633 -0.01762 0.00000 -0.01264 -0.01268 2.01365 A25 1.42388 0.01319 0.00000 0.03995 0.03985 1.46374 A26 1.94614 -0.02532 0.00000 -0.01545 -0.01538 1.93076 A27 1.74016 0.00981 0.00000 0.00560 0.00578 1.74594 A28 2.08429 -0.00207 0.00000 -0.00819 -0.00808 2.07621 A29 2.11319 -0.00203 0.00000 -0.00626 -0.00679 2.10640 A30 1.99900 0.00465 0.00000 0.00064 0.00049 1.99949 D1 1.81020 -0.04042 0.00000 -0.04651 -0.04620 1.76400 D2 -1.30017 -0.02443 0.00000 -0.01160 -0.01135 -1.31152 D3 -2.75035 -0.01847 0.00000 -0.00380 -0.00387 -2.75421 D4 0.42247 -0.00248 0.00000 0.03111 0.03099 0.45346 D5 -0.09998 -0.01867 0.00000 -0.04372 -0.04356 -0.14354 D6 3.07284 -0.00268 0.00000 -0.00881 -0.00871 3.06413 D7 -0.01597 0.00093 0.00000 -0.00041 -0.00001 -0.01597 D8 -2.08220 -0.00056 0.00000 -0.00561 -0.00506 -2.08726 D9 2.08314 -0.00036 0.00000 -0.00272 -0.00212 2.08102 D10 -2.10572 -0.00154 0.00000 -0.00337 -0.00367 -2.10939 D11 2.11122 -0.00304 0.00000 -0.00857 -0.00872 2.10251 D12 -0.00662 -0.00283 0.00000 -0.00568 -0.00577 -0.01239 D13 2.07416 0.00241 0.00000 0.00695 0.00662 2.08078 D14 0.00792 0.00091 0.00000 0.00175 0.00157 0.00949 D15 -2.10992 0.00111 0.00000 0.00464 0.00451 -2.10541 D16 -1.76513 0.03718 0.00000 0.06994 0.07014 -1.69499 D17 2.63281 0.01832 0.00000 0.08434 0.08441 2.71723 D18 0.07982 0.01590 0.00000 0.02858 0.02857 0.10839 D19 1.34513 0.02116 0.00000 0.03485 0.03504 1.38017 D20 -0.54011 0.00230 0.00000 0.04925 0.04932 -0.49079 D21 -3.09310 -0.00012 0.00000 -0.00651 -0.00653 -3.09963 D22 0.04390 0.01273 0.00000 0.02430 0.02367 0.06757 D23 3.00620 0.00911 0.00000 -0.04239 -0.04240 2.96380 D24 2.24322 -0.01449 0.00000 0.00956 0.01047 2.25370 D25 2.18463 0.01180 0.00000 0.02711 0.02632 2.21094 D26 -1.13627 0.00819 0.00000 -0.03958 -0.03975 -1.17602 D27 -1.89924 -0.01542 0.00000 0.01238 0.01312 -1.88612 D28 -1.95268 0.00586 0.00000 0.01314 0.01250 -1.94018 D29 1.00961 0.00224 0.00000 -0.05355 -0.05356 0.95605 D30 0.24664 -0.02136 0.00000 -0.00159 -0.00069 0.24595 D31 1.85463 -0.03667 0.00000 -0.05539 -0.05480 1.79982 D32 -1.27199 -0.02454 0.00000 -0.03686 -0.03623 -1.30822 D33 -1.19384 -0.03449 0.00000 -0.02154 -0.02149 -1.21533 D34 1.96272 -0.02235 0.00000 -0.00302 -0.00291 1.95981 D35 0.39557 -0.00921 0.00000 0.05035 0.04958 0.44516 D36 -2.73105 0.00292 0.00000 0.06888 0.06816 -2.66289 D37 -1.85623 0.03523 0.00000 0.01950 0.01947 -1.83677 D38 0.06361 0.01324 0.00000 0.02317 0.02311 0.08672 D39 2.74618 0.01580 0.00000 -0.01114 -0.01103 2.73515 D40 1.27046 0.02317 0.00000 0.00112 0.00109 1.27155 D41 -3.09288 0.00118 0.00000 0.00479 0.00473 -3.08815 D42 -0.41031 0.00374 0.00000 -0.02952 -0.02941 -0.43972 Item Value Threshold Converged? Maximum Force 0.062640 0.000450 NO RMS Force 0.020586 0.000300 NO Maximum Displacement 0.168785 0.001800 NO RMS Displacement 0.045109 0.001200 NO Predicted change in Energy=-3.289163D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.758734 -0.158631 -1.803154 2 6 0 -1.483648 0.801376 -2.569853 3 6 0 -1.435598 0.900335 -3.942830 4 6 0 0.321750 2.761091 -3.333346 5 6 0 0.056614 2.295468 -2.040444 6 6 0 0.841988 1.460306 -1.244630 7 1 0 -1.103945 -0.415448 -0.810086 8 1 0 -2.061271 1.534024 -2.029751 9 1 0 -0.885456 2.593035 -1.608667 10 1 0 1.821881 1.166564 -1.600354 11 1 0 0.737171 1.465293 -0.166372 12 1 0 -0.231425 -0.947044 -2.325471 13 1 0 -2.221814 1.335407 -4.542492 14 1 0 -0.881855 0.128661 -4.462235 15 1 0 1.103800 3.483968 -3.560137 16 1 0 0.965832 2.239649 -4.044223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426514 0.000000 3 C 2.481485 1.377376 0.000000 4 C 3.468964 2.771798 2.630998 0.000000 5 C 2.596864 2.210201 2.791444 1.399535 0.000000 6 C 2.344188 2.756626 3.575087 2.515039 1.395574 7 H 1.082271 2.172929 3.413995 4.299983 3.195269 8 H 2.147797 1.078022 2.110189 2.980578 2.250633 9 H 2.761440 2.119376 2.935337 2.111897 1.078181 10 H 2.908065 3.464075 4.021099 2.792162 2.141091 11 H 2.748439 3.339094 4.393374 3.446940 2.159744 12 H 1.082804 2.164430 2.734719 3.882277 3.267734 13 H 3.446262 2.172874 1.080286 3.156632 3.517555 14 H 2.677388 2.096618 1.082540 3.106886 3.382432 15 H 4.452477 3.856403 3.642822 1.088847 2.195130 16 H 3.707865 3.200367 2.751528 1.091828 2.201119 6 7 8 9 10 6 C 0.000000 7 H 2.737506 0.000000 8 H 3.008449 2.490883 0.000000 9 H 2.097537 3.120327 1.637485 0.000000 10 H 1.083058 3.418735 3.924065 3.060157 0.000000 11 H 1.083352 2.709477 3.362765 2.446413 1.822673 12 H 2.848818 1.827643 3.097012 3.670657 3.034666 13 H 4.503152 4.271531 2.525686 3.460464 5.003614 14 H 3.885601 3.699132 3.046809 3.770411 4.071584 15 H 3.086312 5.257601 4.020204 2.925600 3.118773 16 H 2.908682 4.668315 3.703965 3.079624 2.803003 11 12 13 14 15 11 H 0.000000 12 H 3.379239 0.000000 13 H 5.284211 3.753186 0.000000 14 H 4.781451 2.479105 1.805039 0.000000 15 H 3.965741 4.789685 4.079344 4.001836 0.000000 16 H 3.961015 3.813468 3.350674 2.836362 1.342276 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.933729 1.374365 -0.247601 2 6 0 1.135335 0.137749 0.434366 3 6 0 1.510485 -1.038130 -0.176975 4 6 0 -1.087557 -1.439287 -0.070185 5 6 0 -1.057275 -0.140145 0.449440 6 6 0 -1.387893 1.054823 -0.191162 7 1 0 0.997627 2.302473 0.305429 8 1 0 0.921851 0.113004 1.490749 9 1 0 -0.708354 -0.038991 1.464573 10 1 0 -1.792317 1.017111 -1.195170 11 1 0 -1.684411 1.925421 0.381366 12 1 0 1.211053 1.440853 -1.292175 13 1 0 2.016939 -1.845575 0.331508 14 1 0 1.757683 -0.976414 -1.229104 15 1 0 -2.009678 -1.965826 -0.311095 16 1 0 -0.991331 -1.668299 -1.133380 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4084533 3.5266153 2.2574251 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.0898009740 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.52D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\chair boat\boat qst2 opt+freq b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999870 -0.002181 -0.001333 0.015899 Ang= -1.85 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. 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. Integral accuracy reduced to 1.0D-05 until final iterations. EnCoef did 7 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.367630110 A.U. after 16 cycles NFock= 16 Conv=0.76D-08 -V/T= 2.0087 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 -0.018022159 0.015855699 -0.017307556 2 6 -0.034231461 -0.056360048 -0.021816322 3 6 -0.009208634 -0.018818039 0.014844728 4 6 0.028805922 -0.004427497 -0.030466569 5 6 0.064438537 0.022124587 0.027860181 6 6 -0.007511817 0.005491234 -0.016389717 7 1 0.004295261 0.005546446 0.005331435 8 1 -0.016322534 -0.008927158 0.000585219 9 1 0.009762021 0.026416067 0.015070926 10 1 0.000979756 -0.004735763 -0.003501728 11 1 -0.007800942 -0.002508630 0.002516259 12 1 0.005037652 0.000475450 -0.001562036 13 1 0.001255736 0.013959978 0.002893970 14 1 0.008001176 0.001205432 -0.004490854 15 1 -0.033476738 0.058140567 0.012550932 16 1 0.003998224 -0.053438324 0.013881131 ------------------------------------------------------------------- Cartesian Forces: Max 0.064438537 RMS 0.022128837 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.043473362 RMS 0.014628478 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 LST/QST climbing along tangent vector Eigenvalues --- -0.07535 0.00737 0.01513 0.01941 0.02035 Eigenvalues --- 0.02407 0.03387 0.03588 0.04271 0.05101 Eigenvalues --- 0.05362 0.05651 0.06059 0.06625 0.07378 Eigenvalues --- 0.07482 0.07986 0.08145 0.08413 0.08877 Eigenvalues --- 0.10115 0.11941 0.14124 0.15061 0.15967 Eigenvalues --- 0.15988 0.17604 0.24157 0.35998 0.36029 Eigenvalues --- 0.36030 0.36031 0.36057 0.36058 0.36061 Eigenvalues --- 0.36125 0.36365 0.36506 0.38941 0.41080 Eigenvalues --- 0.42822 0.454561000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D23 D26 D29 1 0.40082 -0.37248 -0.29836 -0.28221 -0.28017 D36 D35 D30 D34 D27 1 0.26427 0.26255 0.17867 0.17824 0.17663 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05702 0.05702 -0.02496 -0.07535 2 R2 -0.37248 -0.37248 -0.00004 0.00737 3 R3 0.00310 0.00310 0.00041 0.01513 4 R4 0.00269 0.00269 0.00341 0.01941 5 R5 -0.05626 -0.05626 -0.00819 0.02035 6 R6 0.00016 0.00016 -0.02067 0.02407 7 R7 0.40082 0.40082 -0.00227 0.03387 8 R8 -0.00259 -0.00259 -0.00376 0.03588 9 R9 -0.00184 -0.00184 -0.00820 0.04271 10 R10 -0.03612 -0.03612 -0.00319 0.05101 11 R11 -0.00118 -0.00118 -0.00084 0.05362 12 R12 -0.00071 -0.00071 -0.00648 0.05651 13 R13 0.02800 0.02800 0.00380 0.06059 14 R14 0.00018 0.00018 0.00293 0.06625 15 R15 0.00272 0.00272 0.00463 0.07378 16 R16 0.00325 0.00325 0.00035 0.07482 17 A1 0.09106 0.09106 0.00858 0.07986 18 A2 -0.02966 -0.02966 -0.00054 0.08145 19 A3 -0.01436 -0.01436 0.00219 0.08413 20 A4 0.01533 0.01533 -0.00801 0.08877 21 A5 0.00359 0.00359 -0.01724 0.10115 22 A6 -0.01328 -0.01328 0.00168 0.11941 23 A7 -0.00604 -0.00604 0.03799 0.14124 24 A8 -0.00628 -0.00628 -0.00223 0.15061 25 A9 0.01214 0.01214 0.00242 0.15967 26 A10 -0.07624 -0.07624 0.00072 0.15988 27 A11 0.03823 0.03823 0.01243 0.17604 28 A12 -0.00058 -0.00058 0.03073 0.24157 29 A13 -0.01297 -0.01297 0.00398 0.35998 30 A14 -0.01659 -0.01659 0.00115 0.36029 31 A15 0.01593 0.01593 -0.00084 0.36030 32 A16 -0.08958 -0.08958 0.00360 0.36031 33 A17 0.00409 0.00409 0.00095 0.36057 34 A18 -0.12786 -0.12786 0.00061 0.36058 35 A19 0.04562 0.04562 0.00210 0.36061 36 A20 0.08850 0.08850 0.01132 0.36125 37 A21 -0.00778 -0.00778 0.00027 0.36365 38 A22 0.01245 0.01245 -0.00272 0.36506 39 A23 0.00378 0.00378 -0.01111 0.38941 40 A24 -0.01627 -0.01627 -0.00034 0.41080 41 A25 0.04394 0.04394 -0.00722 0.42822 42 A26 0.03910 0.03910 -0.02276 0.45456 43 A27 0.01081 0.01081 0.000001000.00000 44 A28 -0.02054 -0.02054 0.000001000.00000 45 A29 -0.00529 -0.00529 0.000001000.00000 46 A30 -0.01826 -0.01826 0.000001000.00000 47 D1 0.04035 0.04035 0.000001000.00000 48 D2 0.04325 0.04325 0.000001000.00000 49 D3 0.10690 0.10690 0.000001000.00000 50 D4 0.10980 0.10980 0.000001000.00000 51 D5 -0.01377 -0.01377 0.000001000.00000 52 D6 -0.01086 -0.01086 0.000001000.00000 53 D7 -0.01579 -0.01579 0.000001000.00000 54 D8 -0.01330 -0.01330 0.000001000.00000 55 D9 -0.01515 -0.01515 0.000001000.00000 56 D10 -0.00510 -0.00510 0.000001000.00000 57 D11 -0.00262 -0.00262 0.000001000.00000 58 D12 -0.00446 -0.00446 0.000001000.00000 59 D13 0.00154 0.00154 0.000001000.00000 60 D14 0.00402 0.00402 0.000001000.00000 61 D15 0.00218 0.00218 0.000001000.00000 62 D16 0.05214 0.05214 0.000001000.00000 63 D17 0.11595 0.11595 0.000001000.00000 64 D18 -0.00243 -0.00243 0.000001000.00000 65 D19 0.04857 0.04857 0.000001000.00000 66 D20 0.11238 0.11238 0.000001000.00000 67 D21 -0.00600 -0.00600 0.000001000.00000 68 D22 0.01699 0.01699 0.000001000.00000 69 D23 -0.29836 -0.29836 0.000001000.00000 70 D24 0.16048 0.16048 0.000001000.00000 71 D25 0.03314 0.03314 0.000001000.00000 72 D26 -0.28221 -0.28221 0.000001000.00000 73 D27 0.17663 0.17663 0.000001000.00000 74 D28 0.03517 0.03517 0.000001000.00000 75 D29 -0.28017 -0.28017 0.000001000.00000 76 D30 0.17867 0.17867 0.000001000.00000 77 D31 0.01371 0.01371 0.000001000.00000 78 D32 0.01543 0.01543 0.000001000.00000 79 D33 0.17652 0.17652 0.000001000.00000 80 D34 0.17824 0.17824 0.000001000.00000 81 D35 0.26255 0.26255 0.000001000.00000 82 D36 0.26427 0.26427 0.000001000.00000 83 D37 -0.07146 -0.07146 0.000001000.00000 84 D38 -0.00430 -0.00430 0.000001000.00000 85 D39 -0.10983 -0.10983 0.000001000.00000 86 D40 -0.07285 -0.07285 0.000001000.00000 87 D41 -0.00568 -0.00568 0.000001000.00000 88 D42 -0.11122 -0.11122 0.000001000.00000 RFO step: Lambda0=7.517736304D-03 Lambda=-2.99531586D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.578 Iteration 1 RMS(Cart)= 0.04263207 RMS(Int)= 0.00277041 Iteration 2 RMS(Cart)= 0.00348900 RMS(Int)= 0.00043539 Iteration 3 RMS(Cart)= 0.00000400 RMS(Int)= 0.00043538 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00043538 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69572 -0.02336 0.00000 0.00611 0.00594 2.70166 R2 4.42987 0.03442 0.00000 -0.11064 -0.11059 4.31928 R3 2.04520 0.00220 0.00000 0.00217 0.00217 2.04736 R4 2.04620 0.00287 0.00000 0.00252 0.00252 2.04873 R5 2.60286 -0.02352 0.00000 -0.02465 -0.02461 2.57826 R6 2.03717 0.00297 0.00000 0.00575 0.00575 2.04291 R7 4.97187 0.04347 0.00000 0.22424 0.22418 5.19605 R8 2.04145 0.00310 0.00000 0.00193 0.00193 2.04337 R9 2.04570 0.00539 0.00000 0.00338 0.00338 2.04909 R10 2.64474 0.00094 0.00000 -0.00488 -0.00489 2.63985 R11 2.05762 0.01194 0.00000 0.00482 0.00482 2.06245 R12 2.06326 0.01883 0.00000 0.01181 0.01181 2.07506 R13 2.63725 -0.02325 0.00000 0.00184 0.00201 2.63927 R14 2.03747 0.00480 0.00000 0.00983 0.00983 2.04729 R15 2.04668 0.00332 0.00000 0.00305 0.00305 2.04974 R16 2.04724 0.00324 0.00000 0.00210 0.00210 2.04934 A1 1.58109 0.01997 0.00000 0.05835 0.05812 1.63921 A2 2.08377 -0.00145 0.00000 -0.00498 -0.00557 2.07820 A3 2.06942 -0.00260 0.00000 -0.01040 -0.01006 2.05936 A4 1.73459 0.00269 0.00000 0.00299 0.00276 1.73735 A5 1.86006 -0.02326 0.00000 -0.03184 -0.03144 1.82862 A6 2.00995 0.00413 0.00000 -0.00003 -0.00028 2.00966 A7 2.17289 0.00688 0.00000 -0.01118 -0.01119 2.16170 A8 2.04922 -0.00357 0.00000 0.00122 0.00099 2.05021 A9 2.05927 -0.00396 0.00000 0.00821 0.00802 2.06729 A10 1.41335 0.01685 0.00000 -0.00016 0.00040 1.41374 A11 2.16141 -0.00591 0.00000 0.00199 0.00139 2.16280 A12 2.03186 0.00072 0.00000 0.01438 0.01403 2.04589 A13 1.90697 -0.00119 0.00000 -0.02528 -0.02534 1.88163 A14 1.84796 -0.02016 0.00000 -0.03457 -0.03498 1.81298 A15 1.97472 0.00666 0.00000 0.01419 0.01313 1.98785 A16 1.42242 0.01111 0.00000 -0.01394 -0.01403 1.40839 A17 2.69292 -0.00106 0.00000 0.00137 0.00119 2.69411 A18 1.47608 -0.03030 0.00000 -0.08165 -0.08269 1.39339 A19 2.15239 -0.01006 0.00000 0.00908 0.00924 2.16163 A20 2.15837 -0.02788 0.00000 -0.04459 -0.04627 2.11210 A21 1.32612 0.03495 0.00000 0.07770 0.07847 1.40459 A22 2.23862 0.01810 0.00000 0.00202 0.00190 2.24052 A23 2.03048 -0.00814 0.00000 0.00416 0.00414 2.03462 A24 2.01365 -0.01019 0.00000 -0.00671 -0.00674 2.00691 A25 1.46374 0.01153 0.00000 0.05633 0.05674 1.52048 A26 1.93076 -0.01907 0.00000 -0.02577 -0.02589 1.90488 A27 1.74594 0.00506 0.00000 -0.00169 -0.00167 1.74427 A28 2.07621 -0.00096 0.00000 -0.00480 -0.00454 2.07166 A29 2.10640 -0.00261 0.00000 -0.01164 -0.01225 2.09415 A30 1.99949 0.00432 0.00000 0.00202 0.00178 2.00127 D1 1.76400 -0.02865 0.00000 -0.04192 -0.04147 1.72252 D2 -1.31152 -0.01651 0.00000 -0.01045 -0.01009 -1.32161 D3 -2.75421 -0.01422 0.00000 -0.00546 -0.00540 -2.75961 D4 0.45346 -0.00208 0.00000 0.02601 0.02598 0.47944 D5 -0.14354 -0.01282 0.00000 -0.03688 -0.03665 -0.18020 D6 3.06413 -0.00068 0.00000 -0.00541 -0.00527 3.05886 D7 -0.01597 0.00171 0.00000 0.00899 0.00920 -0.00678 D8 -2.08726 0.00006 0.00000 -0.00458 -0.00407 -2.09133 D9 2.08102 0.00059 0.00000 0.00520 0.00569 2.08671 D10 -2.10939 -0.00103 0.00000 0.00227 0.00197 -2.10742 D11 2.10251 -0.00268 0.00000 -0.01130 -0.01130 2.09121 D12 -0.01239 -0.00215 0.00000 -0.00151 -0.00154 -0.01393 D13 2.08078 0.00165 0.00000 0.01252 0.01217 2.09295 D14 0.00949 -0.00001 0.00000 -0.00105 -0.00110 0.00839 D15 -2.10541 0.00053 0.00000 0.00873 0.00866 -2.09675 D16 -1.69499 0.02486 0.00000 0.05935 0.05978 -1.63521 D17 2.71723 0.01554 0.00000 0.08983 0.09002 2.80724 D18 0.10839 0.01027 0.00000 0.01999 0.01999 0.12837 D19 1.38017 0.01267 0.00000 0.02747 0.02786 1.40804 D20 -0.49079 0.00335 0.00000 0.05795 0.05809 -0.43270 D21 -3.09963 -0.00192 0.00000 -0.01189 -0.01194 -3.11157 D22 0.06757 0.01000 0.00000 0.01675 0.01617 0.08374 D23 2.96380 0.00952 0.00000 -0.01079 -0.01069 2.95311 D24 2.25370 -0.01375 0.00000 -0.00589 -0.00499 2.24871 D25 2.21094 0.00898 0.00000 0.01789 0.01706 2.22800 D26 -1.17602 0.00850 0.00000 -0.00965 -0.00980 -1.18581 D27 -1.88612 -0.01477 0.00000 -0.00475 -0.00410 -1.89022 D28 -1.94018 0.00435 0.00000 0.00036 -0.00017 -1.94034 D29 0.95605 0.00387 0.00000 -0.02718 -0.02702 0.92903 D30 0.24595 -0.01939 0.00000 -0.02227 -0.02132 0.22463 D31 1.79982 -0.02930 0.00000 -0.07818 -0.07757 1.72226 D32 -1.30822 -0.02007 0.00000 -0.05746 -0.05686 -1.36508 D33 -1.21533 -0.02961 0.00000 -0.06380 -0.06345 -1.27878 D34 1.95981 -0.02039 0.00000 -0.04309 -0.04274 1.91707 D35 0.44516 -0.00806 0.00000 0.01955 0.01852 0.46368 D36 -2.66289 0.00117 0.00000 0.04026 0.03923 -2.62366 D37 -1.83677 0.02481 0.00000 0.03067 0.03028 -1.80648 D38 0.08672 0.00920 0.00000 0.03169 0.03166 0.11839 D39 2.73515 0.01211 0.00000 -0.00056 -0.00055 2.73460 D40 1.27155 0.01568 0.00000 0.01030 0.01002 1.28157 D41 -3.08815 0.00007 0.00000 0.01132 0.01140 -3.07674 D42 -0.43972 0.00299 0.00000 -0.02093 -0.02081 -0.46053 Item Value Threshold Converged? Maximum Force 0.043473 0.000450 NO RMS Force 0.014628 0.000300 NO Maximum Displacement 0.146694 0.001800 NO RMS Displacement 0.044551 0.001200 NO Predicted change in Energy=-2.725760D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.746119 -0.133400 -1.800463 2 6 0 -1.526971 0.773877 -2.582155 3 6 0 -1.464967 0.852662 -3.942821 4 6 0 0.357624 2.813395 -3.315001 5 6 0 0.085055 2.338495 -2.029839 6 6 0 0.826285 1.436201 -1.263652 7 1 0 -1.084217 -0.396585 -0.805365 8 1 0 -2.133779 1.494387 -2.051731 9 1 0 -0.841265 2.670662 -1.576728 10 1 0 1.793327 1.111418 -1.632249 11 1 0 0.730212 1.435590 -0.183454 12 1 0 -0.195797 -0.909468 -2.320292 13 1 0 -2.234074 1.300453 -4.556973 14 1 0 -0.873689 0.102886 -4.456631 15 1 0 1.144756 3.534385 -3.542485 16 1 0 0.948907 2.219097 -4.024204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429659 0.000000 3 C 2.465515 1.364355 0.000000 4 C 3.492231 2.872002 2.749630 0.000000 5 C 2.617963 2.313376 2.875720 1.396948 0.000000 6 C 2.285666 2.777578 3.573276 2.514825 1.396639 7 H 1.083418 2.173245 3.398414 4.322170 3.216707 8 H 2.153701 1.081064 2.106025 3.089129 2.374073 9 H 2.814583 2.253635 3.048365 2.116436 1.083380 10 H 2.833134 3.469961 4.002770 2.790990 2.140558 11 H 2.693696 3.359540 4.392204 3.441476 2.154206 12 H 1.084139 2.162001 2.710811 3.892998 3.272997 13 H 3.445040 2.162680 1.081307 3.247828 3.583615 14 H 2.669707 2.095392 1.084331 3.188465 3.436053 15 H 4.479141 3.959895 3.763318 1.091400 2.200277 16 H 3.654091 3.209072 2.774988 1.098077 2.176692 6 7 8 9 10 6 C 0.000000 7 H 2.686848 0.000000 8 H 3.063729 2.496154 0.000000 9 H 2.098245 3.172071 1.811034 0.000000 10 H 1.084674 3.352323 3.967970 3.061927 0.000000 11 H 1.084462 2.652507 3.419994 2.436422 1.826009 12 H 2.768267 1.829574 3.099422 3.713065 2.917875 13 H 4.497799 4.275122 2.514738 3.563602 4.980934 14 H 3.855225 3.691278 3.050843 3.858545 4.013382 15 H 3.113982 5.283245 4.139170 2.924808 3.152843 16 H 2.872040 4.619125 3.730792 3.065741 2.767931 11 12 13 14 15 11 H 0.000000 12 H 3.304976 0.000000 13 H 5.285161 3.747142 0.000000 14 H 4.754855 2.459338 1.815181 0.000000 15 H 3.982447 4.799862 4.175659 4.084724 0.000000 16 H 3.925949 3.741869 3.355461 2.826164 1.414352 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.969142 1.324173 -0.235117 2 6 0 1.192291 0.085637 0.443234 3 6 0 1.514666 -1.079785 -0.188693 4 6 0 -1.214014 -1.396425 -0.068218 5 6 0 -1.113202 -0.104854 0.454416 6 6 0 -1.306509 1.113186 -0.201032 7 1 0 1.071792 2.251758 0.315195 8 1 0 1.007813 0.060049 1.508134 9 1 0 -0.801187 -0.023515 1.488700 10 1 0 -1.678067 1.103096 -1.220032 11 1 0 -1.568128 1.998966 0.367305 12 1 0 1.225706 1.381711 -1.286889 13 1 0 1.968175 -1.928321 0.304807 14 1 0 1.723601 -1.026437 -1.251366 15 1 0 -2.160514 -1.879125 -0.317800 16 1 0 -1.043429 -1.589774 -1.135594 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4268457 3.3987264 2.2163874 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.7879899851 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.61D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\chair boat\boat qst2 opt+freq b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999752 -0.002194 0.000740 0.022136 Ang= -2.55 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.395707779 A.U. after 16 cycles NFock= 16 Conv=0.40D-08 -V/T= 2.0091 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 -0.004464457 0.014901579 -0.007400240 2 6 -0.024056990 -0.038765913 -0.017530260 3 6 -0.011191921 -0.019400467 0.009537604 4 6 0.035323507 -0.011136790 -0.028515109 5 6 0.044136354 0.024502375 0.018131725 6 6 -0.013013546 -0.011087124 -0.015995505 7 1 0.002712041 0.003696391 0.003549558 8 1 -0.011484066 -0.005690051 0.001100191 9 1 0.009065080 0.023177367 0.014113575 10 1 -0.000088886 -0.004064652 -0.002679476 11 1 -0.006726338 -0.001454586 0.001352705 12 1 0.003602372 0.000349972 -0.000694554 13 1 0.002109702 0.012793148 0.002346206 14 1 0.006169207 0.001729946 -0.003685408 15 1 -0.034646935 0.052508497 0.009736596 16 1 0.002554874 -0.042059692 0.016632393 ------------------------------------------------------------------- Cartesian Forces: Max 0.052508497 RMS 0.018442073 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.034522176 RMS 0.011050785 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 --- -0.06533 0.00375 0.00748 0.01459 0.01937 Eigenvalues --- 0.02181 0.03398 0.03632 0.04383 0.05197 Eigenvalues --- 0.05318 0.05850 0.06274 0.06610 0.07283 Eigenvalues --- 0.07545 0.07976 0.08243 0.08412 0.08793 Eigenvalues --- 0.10142 0.11853 0.13634 0.14877 0.15925 Eigenvalues --- 0.15976 0.17802 0.23494 0.35999 0.36029 Eigenvalues --- 0.36030 0.36033 0.36057 0.36058 0.36061 Eigenvalues --- 0.36140 0.36365 0.36464 0.39105 0.41089 Eigenvalues --- 0.42744 0.455031000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D23 D26 D29 1 0.40043 -0.37017 -0.29023 -0.27566 -0.27512 D36 D35 D30 D27 D34 1 0.27165 0.26840 0.18708 0.18654 0.17352 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05644 0.05644 -0.01754 -0.06533 2 R2 -0.37017 -0.37017 -0.02670 0.00375 3 R3 0.00311 0.00311 -0.01003 0.00748 4 R4 0.00271 0.00271 -0.00099 0.01459 5 R5 -0.05584 -0.05584 -0.00015 0.01937 6 R6 0.00048 0.00048 -0.00646 0.02181 7 R7 0.40043 0.40043 0.00050 0.03398 8 R8 -0.00244 -0.00244 -0.00149 0.03632 9 R9 -0.00167 -0.00167 -0.00637 0.04383 10 R10 -0.03553 -0.03553 -0.00318 0.05197 11 R11 -0.00107 -0.00107 -0.00095 0.05318 12 R12 -0.00029 -0.00029 0.00440 0.05850 13 R13 0.02783 0.02783 0.00359 0.06274 14 R14 0.00074 0.00074 0.00305 0.06610 15 R15 0.00278 0.00278 0.00183 0.07283 16 R16 0.00323 0.00323 -0.00152 0.07545 17 A1 0.09050 0.09050 0.00481 0.07976 18 A2 -0.03215 -0.03215 0.00614 0.08243 19 A3 -0.01478 -0.01478 0.00323 0.08412 20 A4 0.01643 0.01643 -0.00380 0.08793 21 A5 0.00338 0.00338 -0.01668 0.10142 22 A6 -0.01391 -0.01391 0.00207 0.11853 23 A7 -0.00487 -0.00487 0.02423 0.13634 24 A8 -0.00708 -0.00708 0.00585 0.14877 25 A9 0.01158 0.01158 0.00192 0.15925 26 A10 -0.07429 -0.07429 0.00042 0.15976 27 A11 0.03396 0.03396 0.00922 0.17802 28 A12 -0.00133 -0.00133 0.01556 0.23494 29 A13 -0.01508 -0.01508 0.00220 0.35999 30 A14 -0.01683 -0.01683 0.00009 0.36029 31 A15 0.01441 0.01441 0.00008 0.36030 32 A16 -0.08874 -0.08874 0.00234 0.36033 33 A17 -0.00361 -0.00361 0.00085 0.36057 34 A18 -0.13792 -0.13792 0.00039 0.36058 35 A19 0.04914 0.04914 0.00127 0.36061 36 A20 0.07915 0.07915 0.00859 0.36140 37 A21 0.00022 0.00022 0.00015 0.36365 38 A22 0.01377 0.01377 0.00078 0.36464 39 A23 0.00367 0.00367 -0.00755 0.39105 40 A24 -0.01755 -0.01755 0.00107 0.41089 41 A25 0.04545 0.04545 -0.00487 0.42744 42 A26 0.03763 0.03763 -0.01276 0.45503 43 A27 0.01173 0.01173 0.000001000.00000 44 A28 -0.02130 -0.02130 0.000001000.00000 45 A29 -0.00786 -0.00786 0.000001000.00000 46 A30 -0.01851 -0.01851 0.000001000.00000 47 D1 0.03912 0.03912 0.000001000.00000 48 D2 0.04297 0.04297 0.000001000.00000 49 D3 0.10488 0.10488 0.000001000.00000 50 D4 0.10873 0.10873 0.000001000.00000 51 D5 -0.01405 -0.01405 0.000001000.00000 52 D6 -0.01020 -0.01020 0.000001000.00000 53 D7 -0.01400 -0.01400 0.000001000.00000 54 D8 -0.01327 -0.01327 0.000001000.00000 55 D9 -0.01361 -0.01361 0.000001000.00000 56 D10 -0.00509 -0.00509 0.000001000.00000 57 D11 -0.00436 -0.00436 0.000001000.00000 58 D12 -0.00470 -0.00470 0.000001000.00000 59 D13 0.00239 0.00239 0.000001000.00000 60 D14 0.00311 0.00311 0.000001000.00000 61 D15 0.00278 0.00278 0.000001000.00000 62 D16 0.05325 0.05325 0.000001000.00000 63 D17 0.11926 0.11926 0.000001000.00000 64 D18 -0.00226 -0.00226 0.000001000.00000 65 D19 0.04838 0.04838 0.000001000.00000 66 D20 0.11439 0.11439 0.000001000.00000 67 D21 -0.00713 -0.00713 0.000001000.00000 68 D22 0.01469 0.01469 0.000001000.00000 69 D23 -0.29023 -0.29023 0.000001000.00000 70 D24 0.17197 0.17197 0.000001000.00000 71 D25 0.02926 0.02926 0.000001000.00000 72 D26 -0.27566 -0.27566 0.000001000.00000 73 D27 0.18654 0.18654 0.000001000.00000 74 D28 0.02980 0.02980 0.000001000.00000 75 D29 -0.27512 -0.27512 0.000001000.00000 76 D30 0.18708 0.18708 0.000001000.00000 77 D31 0.00999 0.00999 0.000001000.00000 78 D32 0.01325 0.01325 0.000001000.00000 79 D33 0.17026 0.17026 0.000001000.00000 80 D34 0.17352 0.17352 0.000001000.00000 81 D35 0.26840 0.26840 0.000001000.00000 82 D36 0.27165 0.27165 0.000001000.00000 83 D37 -0.06899 -0.06899 0.000001000.00000 84 D38 -0.00321 -0.00321 0.000001000.00000 85 D39 -0.10838 -0.10838 0.000001000.00000 86 D40 -0.07166 -0.07166 0.000001000.00000 87 D41 -0.00589 -0.00589 0.000001000.00000 88 D42 -0.11106 -0.11106 0.000001000.00000 RFO step: Lambda0=4.412415503D-03 Lambda=-3.26491764D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.453 Iteration 1 RMS(Cart)= 0.04899397 RMS(Int)= 0.00142456 Iteration 2 RMS(Cart)= 0.00172072 RMS(Int)= 0.00042616 Iteration 3 RMS(Cart)= 0.00000210 RMS(Int)= 0.00042616 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00042616 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70166 -0.01252 0.00000 0.01001 0.00945 2.71112 R2 4.31928 0.01435 0.00000 -0.15551 -0.15554 4.16374 R3 2.04736 0.00151 0.00000 0.00158 0.00158 2.04895 R4 2.04873 0.00192 0.00000 0.00135 0.00135 2.05008 R5 2.57826 -0.01650 0.00000 -0.01637 -0.01660 2.56166 R6 2.04291 0.00319 0.00000 0.00120 0.00120 2.04411 R7 5.19605 0.03452 0.00000 0.20025 0.20026 5.39631 R8 2.04337 0.00247 0.00000 0.00153 0.00153 2.04491 R9 2.04909 0.00391 0.00000 0.00136 0.00136 2.05045 R10 2.63985 -0.00031 0.00000 -0.00833 -0.00806 2.63179 R11 2.06245 0.00767 0.00000 0.00003 0.00003 2.06248 R12 2.07506 0.01339 0.00000 0.00555 0.00555 2.08062 R13 2.63927 -0.00999 0.00000 0.01576 0.01631 2.65558 R14 2.04729 0.00526 0.00000 0.00519 0.00519 2.05248 R15 2.04974 0.00205 0.00000 0.00091 0.00091 2.05064 R16 2.04934 0.00194 0.00000 0.00073 0.00073 2.05007 A1 1.63921 0.01296 0.00000 0.04414 0.04329 1.68249 A2 2.07820 -0.00087 0.00000 -0.00351 -0.00407 2.07413 A3 2.05936 -0.00142 0.00000 -0.01029 -0.01004 2.04932 A4 1.73735 0.00266 0.00000 0.01206 0.01206 1.74942 A5 1.82862 -0.01633 0.00000 -0.02423 -0.02363 1.80499 A6 2.00966 0.00251 0.00000 -0.00377 -0.00393 2.00573 A7 2.16170 0.00192 0.00000 -0.00403 -0.00400 2.15771 A8 2.05021 -0.00115 0.00000 -0.00191 -0.00207 2.04814 A9 2.06729 -0.00151 0.00000 0.00415 0.00406 2.07135 A10 1.41374 0.01259 0.00000 0.00277 0.00293 1.41667 A11 2.16280 -0.00392 0.00000 0.00027 -0.00022 2.16258 A12 2.04589 0.00084 0.00000 0.01057 0.01051 2.05640 A13 1.88163 -0.00327 0.00000 -0.02389 -0.02371 1.85792 A14 1.81298 -0.01452 0.00000 -0.02930 -0.02970 1.78328 A15 1.98785 0.00492 0.00000 0.01145 0.01062 1.99847 A16 1.40839 0.00487 0.00000 -0.01238 -0.01159 1.39680 A17 2.69411 0.00103 0.00000 -0.00521 -0.00555 2.68856 A18 1.39339 -0.02328 0.00000 -0.06890 -0.06963 1.32376 A19 2.16163 -0.00548 0.00000 0.01906 0.01864 2.18027 A20 2.11210 -0.02329 0.00000 -0.03357 -0.03471 2.07739 A21 1.40459 0.02905 0.00000 0.06858 0.06886 1.47346 A22 2.24052 0.00949 0.00000 -0.00683 -0.00698 2.23354 A23 2.03462 -0.00409 0.00000 0.00817 0.00813 2.04275 A24 2.00691 -0.00571 0.00000 -0.00232 -0.00234 2.00457 A25 1.52048 0.01289 0.00000 0.08197 0.08303 1.60351 A26 1.90488 -0.01596 0.00000 -0.03853 -0.03891 1.86597 A27 1.74427 0.00203 0.00000 -0.00083 -0.00084 1.74343 A28 2.07166 -0.00079 0.00000 -0.00669 -0.00631 2.06536 A29 2.09415 -0.00315 0.00000 -0.01755 -0.01880 2.07535 A30 2.00127 0.00410 0.00000 0.00173 0.00128 2.00255 D1 1.72252 -0.02100 0.00000 -0.03941 -0.03915 1.68338 D2 -1.32161 -0.01183 0.00000 -0.01776 -0.01745 -1.33905 D3 -2.75961 -0.01048 0.00000 -0.00019 -0.00030 -2.75991 D4 0.47944 -0.00131 0.00000 0.02145 0.02140 0.50084 D5 -0.18020 -0.00926 0.00000 -0.03451 -0.03427 -0.21447 D6 3.05886 -0.00010 0.00000 -0.01287 -0.01257 3.04629 D7 -0.00678 0.00206 0.00000 0.01737 0.01721 0.01043 D8 -2.09133 0.00033 0.00000 -0.00051 0.00006 -2.09127 D9 2.08671 0.00118 0.00000 0.01370 0.01428 2.10099 D10 -2.10742 -0.00056 0.00000 0.00847 0.00784 -2.09959 D11 2.09121 -0.00229 0.00000 -0.00941 -0.00931 2.08189 D12 -0.01393 -0.00144 0.00000 0.00480 0.00490 -0.00903 D13 2.09295 0.00122 0.00000 0.01605 0.01548 2.10843 D14 0.00839 -0.00051 0.00000 -0.00183 -0.00166 0.00673 D15 -2.09675 0.00034 0.00000 0.01238 0.01255 -2.08420 D16 -1.63521 0.01716 0.00000 0.05026 0.05086 -1.58435 D17 2.80724 0.01295 0.00000 0.07724 0.07751 2.88476 D18 0.12837 0.00696 0.00000 0.01798 0.01808 0.14645 D19 1.40804 0.00793 0.00000 0.02809 0.02856 1.43659 D20 -0.43270 0.00373 0.00000 0.05508 0.05522 -0.37748 D21 -3.11157 -0.00227 0.00000 -0.00418 -0.00422 -3.11579 D22 0.08374 0.00658 0.00000 0.00143 0.00131 0.08505 D23 2.95311 0.00889 0.00000 0.01491 0.01516 2.96828 D24 2.24871 -0.01238 0.00000 -0.00830 -0.00763 2.24108 D25 2.22800 0.00593 0.00000 0.00203 0.00157 2.22956 D26 -1.18581 0.00824 0.00000 0.01552 0.01541 -1.17040 D27 -1.89022 -0.01304 0.00000 -0.00769 -0.00738 -1.89760 D28 -1.94034 0.00241 0.00000 -0.01165 -0.01181 -1.95216 D29 0.92903 0.00473 0.00000 0.00183 0.00203 0.93106 D30 0.22463 -0.01655 0.00000 -0.02138 -0.02076 0.20387 D31 1.72226 -0.02554 0.00000 -0.10590 -0.10521 1.61705 D32 -1.36508 -0.01796 0.00000 -0.08243 -0.08188 -1.44696 D33 -1.27878 -0.02753 0.00000 -0.10939 -0.10894 -1.38773 D34 1.91707 -0.01995 0.00000 -0.08591 -0.08561 1.83145 D35 0.46368 -0.00893 0.00000 -0.02546 -0.02603 0.43765 D36 -2.62366 -0.00135 0.00000 -0.00198 -0.00270 -2.62636 D37 -1.80648 0.01858 0.00000 0.04766 0.04698 -1.75951 D38 0.11839 0.00740 0.00000 0.04868 0.04869 0.16707 D39 2.73460 0.00895 0.00000 0.00219 0.00221 2.73681 D40 1.28157 0.01114 0.00000 0.02478 0.02436 1.30593 D41 -3.07674 -0.00004 0.00000 0.02580 0.02607 -3.05067 D42 -0.46053 0.00151 0.00000 -0.02070 -0.02042 -0.48094 Item Value Threshold Converged? Maximum Force 0.034522 0.000450 NO RMS Force 0.011051 0.000300 NO Maximum Displacement 0.200936 0.001800 NO RMS Displacement 0.048991 0.001200 NO Predicted change in Energy=-2.669579D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.728717 -0.114273 -1.789663 2 6 0 -1.555497 0.743537 -2.588942 3 6 0 -1.482639 0.809534 -3.940944 4 6 0 0.394791 2.863524 -3.299967 5 6 0 0.108228 2.391293 -2.021511 6 6 0 0.790050 1.402464 -1.292042 7 1 0 -1.063911 -0.384924 -0.794672 8 1 0 -2.191026 1.447211 -2.068351 9 1 0 -0.786591 2.776992 -1.541709 10 1 0 1.737137 1.039156 -1.677517 11 1 0 0.709030 1.399372 -0.210228 12 1 0 -0.159564 -0.880968 -2.304595 13 1 0 -2.238401 1.268874 -4.564491 14 1 0 -0.860164 0.081523 -4.450709 15 1 0 1.174339 3.589463 -3.537675 16 1 0 0.938225 2.211274 -4.001027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.434660 0.000000 3 C 2.459640 1.355571 0.000000 4 C 3.522863 2.967073 2.855603 0.000000 5 C 2.651809 2.409368 2.952463 1.392684 0.000000 6 C 2.203355 2.760023 3.540249 2.514495 1.405272 7 H 1.084257 2.175887 3.391326 4.353932 3.253678 8 H 2.157370 1.081698 2.101202 3.195195 2.485971 9 H 2.902455 2.413059 3.179891 2.120053 1.086128 10 H 2.724594 3.429216 3.942434 2.786136 2.144750 11 H 2.617796 3.349102 4.366872 3.433508 2.150725 12 H 1.084856 2.160671 2.699253 3.913987 3.295382 13 H 3.448465 2.155256 1.082118 3.328007 3.637752 14 H 2.671475 2.094737 1.085051 3.261695 3.489101 15 H 4.516064 4.056031 3.866544 1.091416 2.207025 16 H 3.616213 3.219764 2.798046 1.101016 2.154016 6 7 8 9 10 6 C 0.000000 7 H 2.622843 0.000000 8 H 3.080824 2.499873 0.000000 9 H 2.106528 3.260780 2.004522 0.000000 10 H 1.085153 3.263937 3.968592 3.067201 0.000000 11 H 1.084848 2.582365 3.444595 2.430547 1.827484 12 H 2.672283 1.828598 3.098882 3.788910 2.770844 13 H 4.460750 4.280889 2.502951 3.676872 4.918566 14 H 3.800694 3.691299 3.051545 3.966516 3.918370 15 H 3.158087 5.322554 4.251334 2.913630 3.206400 16 H 2.831030 4.585794 3.756493 3.056677 2.722282 11 12 13 14 15 11 H 0.000000 12 H 3.215709 0.000000 13 H 5.259657 3.748402 0.000000 14 H 4.709647 2.454187 1.822713 0.000000 15 H 4.010601 4.825406 4.252796 4.156739 0.000000 16 H 3.883539 3.693912 3.361035 2.823519 1.473041 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 1.031285 1.259876 -0.220245 2 6 0 1.234675 0.008376 0.451045 3 6 0 1.481078 -1.158145 -0.194003 4 6 0 -1.367711 -1.315875 -0.075708 5 6 0 -1.174068 -0.045534 0.461233 6 6 0 -1.170858 1.187109 -0.213578 7 1 0 1.195275 2.180459 0.328614 8 1 0 1.074652 -0.013612 1.520614 9 1 0 -0.929706 0.011910 1.517956 10 1 0 -1.490519 1.207539 -1.250380 11 1 0 -1.385506 2.091645 0.345561 12 1 0 1.278438 1.306644 -1.275538 13 1 0 1.857739 -2.048701 0.291812 14 1 0 1.663792 -1.117067 -1.262770 15 1 0 -2.338221 -1.744952 -0.331033 16 1 0 -1.132347 -1.488708 -1.137296 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4387171 3.3032565 2.1854197 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.8340002923 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.65D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\chair boat\boat qst2 opt+freq b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999427 -0.002089 0.003133 0.033651 Ang= -3.88 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.422785747 A.U. after 16 cycles NFock= 16 Conv=0.41D-08 -V/T= 2.0094 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 0.010586984 0.017865424 0.001025111 2 6 -0.017674599 -0.025932645 -0.016695498 3 6 -0.012483770 -0.020198668 0.007121140 4 6 0.039730579 -0.018068302 -0.022141384 5 6 0.029899871 0.027853829 0.008221536 6 6 -0.022773109 -0.027237565 -0.016575915 7 1 0.000862502 0.001759206 0.002045893 8 1 -0.008833110 -0.002927664 0.001873481 9 1 0.009575152 0.020898056 0.013596396 10 1 -0.000372186 -0.002789481 -0.001970053 11 1 -0.004730331 0.000281472 0.000950490 12 1 0.002082591 -0.000455454 -0.000317299 13 1 0.002473572 0.011566289 0.001987075 14 1 0.005040519 0.001759148 -0.003346961 15 1 -0.035799043 0.049171661 0.006962803 16 1 0.002414378 -0.033545307 0.017263184 ------------------------------------------------------------------- Cartesian Forces: Max 0.049171661 RMS 0.017193867 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028211560 RMS 0.008977865 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 --- -0.10518 -0.00677 0.00715 0.01581 0.01930 Eigenvalues --- 0.02198 0.03390 0.03680 0.04603 0.05201 Eigenvalues --- 0.05348 0.06196 0.06431 0.06706 0.07286 Eigenvalues --- 0.07549 0.07784 0.08325 0.08572 0.08930 Eigenvalues --- 0.10484 0.11920 0.14451 0.15270 0.15892 Eigenvalues --- 0.15958 0.18170 0.24813 0.36000 0.36029 Eigenvalues --- 0.36029 0.36033 0.36057 0.36058 0.36061 Eigenvalues --- 0.36143 0.36365 0.36598 0.39226 0.41121 Eigenvalues --- 0.42703 0.459091000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 D23 D26 D29 1 0.59408 -0.31577 0.26387 0.25431 0.25420 D35 D36 A16 D33 D39 1 -0.19498 -0.19046 0.13354 -0.12472 0.12307 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05620 -0.07737 0.00975 -0.10518 2 R2 -0.37194 0.59408 -0.05781 -0.00677 3 R3 0.00309 -0.00124 -0.00872 0.00715 4 R4 0.00268 -0.00138 -0.00842 0.01581 5 R5 -0.05525 0.03948 0.00061 0.01930 6 R6 0.00047 -0.02189 -0.01139 0.02198 7 R7 0.40029 -0.31577 -0.00076 0.03390 8 R8 -0.00236 0.00055 -0.00111 0.03680 9 R9 -0.00166 -0.00060 -0.01333 0.04603 10 R10 -0.03524 0.02607 -0.00397 0.05201 11 R11 -0.00124 0.00707 0.00526 0.05348 12 R12 -0.00030 0.00110 -0.00139 0.06196 13 R13 0.02888 -0.07014 -0.00532 0.06431 14 R14 0.00090 -0.02726 -0.01091 0.06706 15 R15 0.00271 -0.00099 -0.00179 0.07286 16 R16 0.00315 0.00090 0.00638 0.07549 17 A1 0.08906 -0.04604 0.00862 0.07784 18 A2 -0.03460 0.02082 -0.00296 0.08325 19 A3 -0.01524 0.01375 0.01014 0.08572 20 A4 0.01794 -0.00525 -0.00006 0.08930 21 A5 0.00388 -0.03660 -0.02414 0.10484 22 A6 -0.01490 0.01623 0.00999 0.11920 23 A7 -0.00356 0.06647 0.03239 0.14451 24 A8 -0.00788 -0.02539 0.00799 0.15270 25 A9 0.01094 -0.04131 0.00400 0.15892 26 A10 -0.07360 0.09823 0.00110 0.15958 27 A11 0.03065 -0.03307 0.01258 0.18170 28 A12 -0.00221 -0.00703 0.01582 0.24813 29 A13 -0.01624 0.04253 0.00345 0.36000 30 A14 -0.01660 -0.01279 -0.00085 0.36029 31 A15 0.01287 -0.01077 0.00038 0.36029 32 A16 -0.08750 0.13354 0.00367 0.36033 33 A17 -0.00318 -0.05707 0.00174 0.36057 34 A18 -0.14461 0.08553 -0.00004 0.36058 35 A19 0.04996 -0.04170 0.00178 0.36061 36 A20 0.07085 -0.01138 0.01343 0.36143 37 A21 0.00402 -0.02016 0.00020 0.36365 38 A22 0.01619 0.05395 0.00409 0.36598 39 A23 0.00306 -0.03424 -0.00990 0.39226 40 A24 -0.01948 -0.01990 0.00347 0.41121 41 A25 0.04820 -0.07209 -0.00868 0.42703 42 A26 0.03557 -0.03691 -0.01189 0.45909 43 A27 0.01331 0.01947 0.000001000.00000 44 A28 -0.02260 0.01976 0.000001000.00000 45 A29 -0.01176 0.02111 0.000001000.00000 46 A30 -0.01909 0.00928 0.000001000.00000 47 D1 0.03811 -0.08880 0.000001000.00000 48 D2 0.04231 -0.08324 0.000001000.00000 49 D3 0.10350 -0.11710 0.000001000.00000 50 D4 0.10770 -0.11154 0.000001000.00000 51 D5 -0.01409 -0.02327 0.000001000.00000 52 D6 -0.00989 -0.01771 0.000001000.00000 53 D7 -0.01186 0.00146 0.000001000.00000 54 D8 -0.01336 0.01516 0.000001000.00000 55 D9 -0.01150 0.00993 0.000001000.00000 56 D10 -0.00475 -0.00624 0.000001000.00000 57 D11 -0.00625 0.00746 0.000001000.00000 58 D12 -0.00438 0.00223 0.000001000.00000 59 D13 0.00339 -0.00948 0.000001000.00000 60 D14 0.00188 0.00422 0.000001000.00000 61 D15 0.00375 -0.00101 0.000001000.00000 62 D16 0.05392 0.00368 0.000001000.00000 63 D17 0.12142 -0.11159 0.000001000.00000 64 D18 -0.00222 0.03974 0.000001000.00000 65 D19 0.04845 -0.00081 0.000001000.00000 66 D20 0.11594 -0.11607 0.000001000.00000 67 D21 -0.00770 0.03526 0.000001000.00000 68 D22 0.01173 -0.00615 0.000001000.00000 69 D23 -0.28423 0.26387 0.000001000.00000 70 D24 0.18087 -0.10693 0.000001000.00000 71 D25 0.02510 -0.01571 0.000001000.00000 72 D26 -0.27086 0.25431 0.000001000.00000 73 D27 0.19425 -0.11649 0.000001000.00000 74 D28 0.02493 -0.01582 0.000001000.00000 75 D29 -0.27103 0.25420 0.000001000.00000 76 D30 0.19407 -0.11660 0.000001000.00000 77 D31 0.00513 0.00382 0.000001000.00000 78 D32 0.00985 0.00833 0.000001000.00000 79 D33 0.16502 -0.12472 0.000001000.00000 80 D34 0.16973 -0.12020 0.000001000.00000 81 D35 0.26984 -0.19498 0.000001000.00000 82 D36 0.27456 -0.19046 0.000001000.00000 83 D37 -0.06593 0.10751 0.000001000.00000 84 D38 -0.00166 0.02699 0.000001000.00000 85 D39 -0.10705 0.12307 0.000001000.00000 86 D40 -0.06975 0.10245 0.000001000.00000 87 D41 -0.00548 0.02193 0.000001000.00000 88 D42 -0.11086 0.11801 0.000001000.00000 RFO step: Lambda0=8.956449696D-04 Lambda=-7.11863265D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.439 Iteration 1 RMS(Cart)= 0.05767450 RMS(Int)= 0.00214040 Iteration 2 RMS(Cart)= 0.00253384 RMS(Int)= 0.00063946 Iteration 3 RMS(Cart)= 0.00000598 RMS(Int)= 0.00063944 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00063944 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71112 -0.00458 0.00000 0.00890 0.00789 2.71900 R2 4.16374 -0.00316 0.00000 -0.17245 -0.17257 3.99116 R3 2.04895 0.00117 0.00000 0.00188 0.00188 2.05082 R4 2.05008 0.00157 0.00000 0.00198 0.00198 2.05206 R5 2.56166 -0.01287 0.00000 -0.01429 -0.01475 2.54691 R6 2.04411 0.00419 0.00000 0.00326 0.00326 2.04738 R7 5.39631 0.02821 0.00000 0.15769 0.15777 5.55408 R8 2.04491 0.00204 0.00000 0.00261 0.00261 2.04752 R9 2.05045 0.00328 0.00000 0.00295 0.00295 2.05340 R10 2.63179 -0.00383 0.00000 -0.01709 -0.01659 2.61520 R11 2.06248 0.00562 0.00000 0.00200 0.00200 2.06447 R12 2.08062 0.01007 0.00000 0.00747 0.00747 2.08809 R13 2.65558 0.00028 0.00000 0.02923 0.03021 2.68579 R14 2.05248 0.00554 0.00000 0.00536 0.00536 2.05784 R15 2.05064 0.00131 0.00000 0.00012 0.00012 2.05076 R16 2.05007 0.00130 0.00000 0.00077 0.00077 2.05084 A1 1.68249 0.00809 0.00000 0.02993 0.02846 1.71096 A2 2.07413 -0.00064 0.00000 -0.00161 -0.00201 2.07212 A3 2.04932 -0.00102 0.00000 -0.01113 -0.01086 2.03846 A4 1.74942 0.00295 0.00000 0.02085 0.02100 1.77042 A5 1.80499 -0.01072 0.00000 -0.02149 -0.02067 1.78433 A6 2.00573 0.00133 0.00000 -0.00436 -0.00448 2.00125 A7 2.15771 -0.00111 0.00000 -0.00054 -0.00042 2.15728 A8 2.04814 0.00020 0.00000 -0.00363 -0.00385 2.04429 A9 2.07135 0.00022 0.00000 0.00201 0.00190 2.07325 A10 1.41667 0.00890 0.00000 0.01436 0.01443 1.43110 A11 2.16258 -0.00268 0.00000 -0.00651 -0.00694 2.15564 A12 2.05640 0.00102 0.00000 0.01013 0.01053 2.06693 A13 1.85792 -0.00397 0.00000 -0.01918 -0.01879 1.83912 A14 1.78328 -0.01051 0.00000 -0.03198 -0.03256 1.75072 A15 1.99847 0.00356 0.00000 0.01030 0.00966 2.00813 A16 1.39680 0.00109 0.00000 -0.00278 -0.00151 1.39529 A17 2.68856 0.00161 0.00000 -0.00987 -0.01124 2.67732 A18 1.32376 -0.01842 0.00000 -0.06114 -0.06141 1.26235 A19 2.18027 -0.00197 0.00000 0.02174 0.02072 2.20099 A20 2.07739 -0.01924 0.00000 -0.04909 -0.04922 2.02817 A21 1.47346 0.02435 0.00000 0.07958 0.08023 1.55369 A22 2.23354 0.00340 0.00000 -0.01346 -0.01366 2.21988 A23 2.04275 -0.00113 0.00000 0.01083 0.01076 2.05351 A24 2.00457 -0.00263 0.00000 0.00093 0.00090 2.00546 A25 1.60351 0.01452 0.00000 0.10561 0.10750 1.71100 A26 1.86597 -0.01350 0.00000 -0.05794 -0.05841 1.80756 A27 1.74343 0.00053 0.00000 0.00336 0.00337 1.74679 A28 2.06536 -0.00086 0.00000 -0.00926 -0.00838 2.05698 A29 2.07535 -0.00392 0.00000 -0.02717 -0.02937 2.04598 A30 2.00255 0.00362 0.00000 0.00680 0.00612 2.00867 D1 1.68338 -0.01507 0.00000 -0.04955 -0.04928 1.63410 D2 -1.33905 -0.00827 0.00000 -0.02831 -0.02789 -1.36694 D3 -2.75991 -0.00691 0.00000 -0.00751 -0.00772 -2.76764 D4 0.50084 -0.00010 0.00000 0.01373 0.01367 0.51451 D5 -0.21447 -0.00703 0.00000 -0.03878 -0.03849 -0.25295 D6 3.04629 -0.00023 0.00000 -0.01754 -0.01710 3.02919 D7 0.01043 0.00222 0.00000 0.02284 0.02210 0.03253 D8 -2.09127 0.00066 0.00000 0.00599 0.00676 -2.08451 D9 2.10099 0.00147 0.00000 0.01866 0.01946 2.12045 D10 -2.09959 -0.00006 0.00000 0.01123 0.01010 -2.08948 D11 2.08189 -0.00162 0.00000 -0.00561 -0.00523 2.07667 D12 -0.00903 -0.00081 0.00000 0.00706 0.00747 -0.00156 D13 2.10843 0.00102 0.00000 0.01545 0.01439 2.12282 D14 0.00673 -0.00054 0.00000 -0.00139 -0.00095 0.00578 D15 -2.08420 0.00027 0.00000 0.01128 0.01175 -2.07245 D16 -1.58435 0.01198 0.00000 0.04847 0.04933 -1.53502 D17 2.88476 0.01096 0.00000 0.06223 0.06259 2.94735 D18 0.14645 0.00453 0.00000 0.01882 0.01907 0.16552 D19 1.43659 0.00508 0.00000 0.02660 0.02723 1.46383 D20 -0.37748 0.00407 0.00000 0.04036 0.04050 -0.33698 D21 -3.11579 -0.00236 0.00000 -0.00305 -0.00303 -3.11882 D22 0.08505 0.00385 0.00000 -0.00774 -0.00700 0.07806 D23 2.96828 0.00865 0.00000 0.06363 0.06390 3.03217 D24 2.24108 -0.01078 0.00000 -0.03738 -0.03692 2.20416 D25 2.22956 0.00326 0.00000 -0.01103 -0.01084 2.21873 D26 -1.17040 0.00806 0.00000 0.06034 0.06006 -1.11034 D27 -1.89760 -0.01136 0.00000 -0.04068 -0.04076 -1.93836 D28 -1.95216 0.00066 0.00000 -0.02256 -0.02198 -1.97414 D29 0.93106 0.00546 0.00000 0.04881 0.04891 0.97997 D30 0.20387 -0.01396 0.00000 -0.05220 -0.05191 0.15196 D31 1.61705 -0.02308 0.00000 -0.13454 -0.13317 1.48387 D32 -1.44696 -0.01682 0.00000 -0.10631 -0.10529 -1.55224 D33 -1.38773 -0.02623 0.00000 -0.16684 -0.16651 -1.55423 D34 1.83145 -0.01996 0.00000 -0.13861 -0.13862 1.69284 D35 0.43765 -0.00944 0.00000 -0.07878 -0.07906 0.35859 D36 -2.62636 -0.00318 0.00000 -0.05054 -0.05117 -2.67752 D37 -1.75951 0.01402 0.00000 0.06800 0.06683 -1.69268 D38 0.16707 0.00669 0.00000 0.06064 0.06064 0.22771 D39 2.73681 0.00570 0.00000 0.00787 0.00799 2.74480 D40 1.30593 0.00792 0.00000 0.04068 0.03999 1.34592 D41 -3.05067 0.00059 0.00000 0.03332 0.03380 -3.01688 D42 -0.48094 -0.00040 0.00000 -0.01945 -0.01885 -0.49979 Item Value Threshold Converged? Maximum Force 0.028212 0.000450 NO RMS Force 0.008978 0.000300 NO Maximum Displacement 0.251903 0.001800 NO RMS Displacement 0.057582 0.001200 NO Predicted change in Energy=-3.312317D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.712811 -0.103459 -1.775135 2 6 0 -1.576379 0.707247 -2.591987 3 6 0 -1.486049 0.774034 -3.935064 4 6 0 0.428739 2.908294 -3.289479 5 6 0 0.133733 2.454886 -2.015672 6 6 0 0.737401 1.366064 -1.330086 7 1 0 -1.047019 -0.383881 -0.781437 8 1 0 -2.243973 1.389426 -2.079387 9 1 0 -0.710303 2.910294 -1.499872 10 1 0 1.652872 0.952935 -1.741101 11 1 0 0.679415 1.368181 -0.246382 12 1 0 -0.124562 -0.860085 -2.285690 13 1 0 -2.235870 1.240968 -4.562529 14 1 0 -0.831028 0.072822 -4.444945 15 1 0 1.182212 3.655797 -3.548345 16 1 0 0.938912 2.190531 -3.956934 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.438834 0.000000 3 C 2.456255 1.347767 0.000000 4 C 3.559078 3.058038 2.939091 0.000000 5 C 2.705481 2.512143 3.022090 1.383905 0.000000 6 C 2.112033 2.716617 3.475650 2.512562 1.421259 7 H 1.085250 2.179192 3.388050 4.393922 3.313022 8 H 2.160031 1.083425 2.096830 3.303736 2.606291 9 H 3.026299 2.606955 3.330998 2.121347 1.088964 10 H 2.591059 3.348497 3.833838 2.778382 2.153841 11 H 2.537933 3.320738 4.318405 3.419829 2.146878 12 H 1.085904 2.158268 2.691548 3.938834 3.335965 13 H 3.449168 2.145419 1.083500 3.391279 3.684440 14 H 2.678234 2.095590 1.086614 3.310893 3.536434 15 H 4.568085 4.149504 3.946356 1.092472 2.211466 16 H 3.570830 3.223336 2.808448 1.104969 2.118182 6 7 8 9 10 6 C 0.000000 7 H 2.558803 0.000000 8 H 3.074181 2.502397 0.000000 9 H 2.123516 3.388379 2.236296 0.000000 10 H 1.085218 3.161873 3.935780 3.077993 0.000000 11 H 1.085256 2.517256 3.450588 2.425008 1.831457 12 H 2.571361 1.827697 3.097542 3.895685 2.596708 13 H 4.393709 4.283709 2.487589 3.807082 4.813080 14 H 3.719515 3.698178 3.053805 4.091366 3.775597 15 H 3.218914 5.379986 4.362685 2.886802 3.285288 16 H 2.760558 4.544810 3.781231 3.045508 2.636532 11 12 13 14 15 11 H 0.000000 12 H 3.125752 0.000000 13 H 5.210010 3.749139 0.000000 14 H 4.646216 2.455971 1.830840 0.000000 15 H 4.048327 4.867766 4.306188 4.206512 0.000000 16 H 3.809435 3.637347 3.368629 2.802773 1.540501 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 1.116042 1.181052 -0.204280 2 6 0 1.266542 -0.086643 0.459452 3 6 0 1.407732 -1.257793 -0.192430 4 6 0 -1.528974 -1.197598 -0.090515 5 6 0 -1.242546 0.037093 0.465083 6 6 0 -0.994623 1.253714 -0.226540 7 1 0 1.356830 2.087494 0.341752 8 1 0 1.130371 -0.100839 1.534191 9 1 0 -1.098175 0.084952 1.543372 10 1 0 -1.236778 1.294501 -1.283609 11 1 0 -1.158719 2.177361 0.319107 12 1 0 1.358515 1.211483 -1.262329 13 1 0 1.693158 -2.182729 0.294392 14 1 0 1.565493 -1.235746 -1.267305 15 1 0 -2.522979 -1.577009 -0.338500 16 1 0 -1.232757 -1.338418 -1.145684 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4694112 3.2189217 2.1617919 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.1836701474 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.70D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\chair boat\boat qst2 opt+freq b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999107 -0.001234 0.005240 0.041908 Ang= -4.84 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.455187709 A.U. after 15 cycles NFock= 15 Conv=0.46D-08 -V/T= 2.0097 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 0.024751074 0.024299346 0.007192113 2 6 -0.014773958 -0.016096167 -0.014359929 3 6 -0.013271037 -0.020309215 0.002754333 4 6 0.046292264 -0.026398159 -0.015007497 5 6 0.017455434 0.027759233 0.002156288 6 6 -0.034732422 -0.038550181 -0.016780209 7 1 -0.000682116 0.000050768 0.000688398 8 1 -0.006690000 -0.001539226 0.001909371 9 1 0.011485909 0.017657628 0.012365652 10 1 0.000518809 -0.000329181 -0.000618635 11 1 -0.001290060 0.001699168 0.000894250 12 1 0.000265204 -0.001492395 0.000087077 13 1 0.003060360 0.010088031 0.001686896 14 1 0.003749532 0.002194024 -0.002684441 15 1 -0.037399844 0.043122694 0.003854464 16 1 0.001260852 -0.022156368 0.015861870 ------------------------------------------------------------------- Cartesian Forces: Max 0.046292264 RMS 0.017361132 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023362368 RMS 0.007427466 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 --- -0.10838 -0.00218 0.00694 0.01628 0.01923 Eigenvalues --- 0.02227 0.03341 0.03699 0.04828 0.05189 Eigenvalues --- 0.05441 0.06160 0.06611 0.07249 0.07339 Eigenvalues --- 0.07386 0.07539 0.08213 0.08534 0.09380 Eigenvalues --- 0.10868 0.11987 0.14819 0.15625 0.15857 Eigenvalues --- 0.15925 0.18374 0.24635 0.36001 0.36029 Eigenvalues --- 0.36030 0.36032 0.36057 0.36058 0.36061 Eigenvalues --- 0.36152 0.36367 0.36604 0.39349 0.41129 Eigenvalues --- 0.42717 0.460231000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 D23 D29 D26 1 0.64206 -0.34956 0.23094 0.22662 0.22354 D36 D35 D17 D20 A16 1 -0.16186 -0.16159 -0.12874 -0.12728 0.12404 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05662 -0.07856 -0.01094 -0.10838 2 R2 -0.38016 0.64206 -0.05229 -0.00218 3 R3 0.00318 -0.00157 -0.00912 0.00694 4 R4 0.00278 -0.00168 -0.01207 0.01628 5 R5 -0.05586 0.04107 0.00096 0.01923 6 R6 0.00063 -0.02155 -0.01149 0.02227 7 R7 0.40768 -0.34956 -0.00378 0.03341 8 R8 -0.00223 0.00022 0.00117 0.03699 9 R9 -0.00151 -0.00074 -0.00987 0.04828 10 R10 -0.03598 0.02973 -0.00550 0.05189 11 R11 -0.00114 0.00773 0.00421 0.05441 12 R12 0.00007 0.00145 0.00128 0.06160 13 R13 0.03107 -0.07965 -0.00254 0.06611 14 R14 0.00117 -0.02674 0.01208 0.07249 15 R15 0.00271 -0.00069 0.00021 0.07339 16 R16 0.00318 0.00082 0.00054 0.07386 17 A1 0.08915 -0.05141 -0.00410 0.07539 18 A2 -0.03716 0.02253 -0.00252 0.08213 19 A3 -0.01585 0.01728 -0.00515 0.08534 20 A4 0.01948 -0.01131 0.00233 0.09380 21 A5 0.00395 -0.03445 -0.01840 0.10868 22 A6 -0.01594 0.01907 0.00558 0.11987 23 A7 -0.00319 0.06686 -0.02150 0.14819 24 A8 -0.00842 -0.02420 0.00935 0.15625 25 A9 0.01086 -0.04221 0.00455 0.15857 26 A10 -0.07389 0.09452 0.00154 0.15925 27 A11 0.02903 -0.02908 0.00816 0.18374 28 A12 -0.00318 -0.00820 0.00910 0.24635 29 A13 -0.01689 0.04446 0.00189 0.36001 30 A14 -0.01755 -0.00343 -0.00069 0.36029 31 A15 0.01178 -0.01071 0.00041 0.36030 32 A16 -0.08632 0.12404 0.00242 0.36032 33 A17 0.00952 -0.05409 0.00107 0.36057 34 A18 -0.15328 0.10398 -0.00010 0.36058 35 A19 0.04711 -0.04763 0.00139 0.36061 36 A20 0.06168 -0.00065 0.00827 0.36152 37 A21 0.00582 -0.03295 0.00020 0.36367 38 A22 0.01990 0.06010 0.00328 0.36604 39 A23 0.00209 -0.03874 -0.00476 0.39349 40 A24 -0.02245 -0.02118 -0.00246 0.41129 41 A25 0.05346 -0.10643 -0.00655 0.42717 42 A26 0.03230 -0.02134 -0.00353 0.46023 43 A27 0.01546 0.01772 0.000001000.00000 44 A28 -0.02408 0.02412 0.000001000.00000 45 A29 -0.01762 0.03267 0.000001000.00000 46 A30 -0.01975 0.01093 0.000001000.00000 47 D1 0.03567 -0.07630 0.000001000.00000 48 D2 0.04106 -0.07621 0.000001000.00000 49 D3 0.10206 -0.11432 0.000001000.00000 50 D4 0.10745 -0.11423 0.000001000.00000 51 D5 -0.01545 -0.01194 0.000001000.00000 52 D6 -0.01006 -0.01185 0.000001000.00000 53 D7 -0.00939 -0.00665 0.000001000.00000 54 D8 -0.01327 0.01326 0.000001000.00000 55 D9 -0.00858 0.00198 0.000001000.00000 56 D10 -0.00453 -0.01060 0.000001000.00000 57 D11 -0.00840 0.00931 0.000001000.00000 58 D12 -0.00372 -0.00197 0.000001000.00000 59 D13 0.00436 -0.01515 0.000001000.00000 60 D14 0.00049 0.00476 0.000001000.00000 61 D15 0.00517 -0.00651 0.000001000.00000 62 D16 0.05723 -0.01456 0.000001000.00000 63 D17 0.12499 -0.12874 0.000001000.00000 64 D18 -0.00152 0.03198 0.000001000.00000 65 D19 0.05028 -0.01310 0.000001000.00000 66 D20 0.11804 -0.12728 0.000001000.00000 67 D21 -0.00847 0.03344 0.000001000.00000 68 D22 0.00923 0.00407 0.000001000.00000 69 D23 -0.28062 0.23094 0.000001000.00000 70 D24 0.18280 -0.09907 0.000001000.00000 71 D25 0.02171 -0.00334 0.000001000.00000 72 D26 -0.26814 0.22354 0.000001000.00000 73 D27 0.19528 -0.10648 0.000001000.00000 74 D28 0.02109 -0.00025 0.000001000.00000 75 D29 -0.26876 0.22662 0.000001000.00000 76 D30 0.19466 -0.10339 0.000001000.00000 77 D31 -0.00212 0.04112 0.000001000.00000 78 D32 0.00492 0.04085 0.000001000.00000 79 D33 0.15815 -0.07548 0.000001000.00000 80 D34 0.16519 -0.07575 0.000001000.00000 81 D35 0.26208 -0.16159 0.000001000.00000 82 D36 0.26912 -0.16186 0.000001000.00000 83 D37 -0.06182 0.09056 0.000001000.00000 84 D38 0.00092 0.00827 0.000001000.00000 85 D39 -0.10534 0.12157 0.000001000.00000 86 D40 -0.06750 0.08974 0.000001000.00000 87 D41 -0.00476 0.00745 0.000001000.00000 88 D42 -0.11103 0.12075 0.000001000.00000 RFO step: Lambda0=1.094285647D-03 Lambda=-6.04956074D-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)= 0.06773404 RMS(Int)= 0.00730931 Iteration 2 RMS(Cart)= 0.00617406 RMS(Int)= 0.00175572 Iteration 3 RMS(Cart)= 0.00008139 RMS(Int)= 0.00175461 Iteration 4 RMS(Cart)= 0.00000036 RMS(Int)= 0.00175461 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71900 0.00120 0.00000 0.00546 0.00456 2.72356 R2 3.99116 -0.01752 0.00000 -0.16966 -0.16962 3.82154 R3 2.05082 0.00082 0.00000 0.00215 0.00215 2.05297 R4 2.05206 0.00115 0.00000 0.00252 0.00252 2.05458 R5 2.54691 -0.00791 0.00000 -0.00376 -0.00467 2.54225 R6 2.04738 0.00406 0.00000 0.00238 0.00238 2.04975 R7 5.55408 0.02236 0.00000 0.09525 0.09522 5.64929 R8 2.04752 0.00126 0.00000 0.00259 0.00259 2.05010 R9 2.05340 0.00210 0.00000 0.00276 0.00276 2.05616 R10 2.61520 -0.00533 0.00000 -0.02500 -0.02407 2.59113 R11 2.06447 0.00280 0.00000 0.00021 0.00021 2.06468 R12 2.08809 0.00538 0.00000 0.00264 0.00264 2.09073 R13 2.68579 0.00563 0.00000 0.03485 0.03573 2.72152 R14 2.05784 0.00434 0.00000 -0.00014 -0.00014 2.05771 R15 2.05076 0.00080 0.00000 -0.00043 -0.00043 2.05033 R16 2.05084 0.00096 0.00000 0.00187 0.00187 2.05271 A1 1.71096 0.00580 0.00000 0.03146 0.02968 1.74064 A2 2.07212 -0.00056 0.00000 -0.00228 -0.00327 2.06885 A3 2.03846 -0.00141 0.00000 -0.01487 -0.01421 2.02425 A4 1.77042 0.00248 0.00000 0.02764 0.02788 1.79830 A5 1.78433 -0.00602 0.00000 -0.02201 -0.02107 1.76326 A6 2.00125 0.00049 0.00000 -0.00581 -0.00599 1.99527 A7 2.15728 -0.00228 0.00000 0.01510 0.01563 2.17292 A8 2.04429 0.00057 0.00000 -0.01200 -0.01253 2.03176 A9 2.07325 0.00109 0.00000 -0.00656 -0.00694 2.06631 A10 1.43110 0.00457 0.00000 0.03081 0.03021 1.46131 A11 2.15564 -0.00199 0.00000 -0.01823 -0.01855 2.13708 A12 2.06693 0.00173 0.00000 0.01701 0.01785 2.08478 A13 1.83912 -0.00292 0.00000 -0.00604 -0.00501 1.83412 A14 1.75072 -0.00775 0.00000 -0.04782 -0.04834 1.70238 A15 2.00813 0.00226 0.00000 0.00871 0.00811 2.01624 A16 1.39529 0.00034 0.00000 0.03157 0.03176 1.42704 A17 2.67732 0.00002 0.00000 -0.04004 -0.04609 2.63123 A18 1.26235 -0.01372 0.00000 -0.04892 -0.04493 1.21741 A19 2.20099 0.00040 0.00000 0.02789 0.02391 2.22490 A20 2.02817 -0.01294 0.00000 -0.03718 -0.03687 1.99130 A21 1.55369 0.01818 0.00000 0.09213 0.09595 1.64963 A22 2.21988 -0.00097 0.00000 -0.01758 -0.01757 2.20231 A23 2.05351 0.00129 0.00000 0.01537 0.01526 2.06877 A24 2.00546 -0.00071 0.00000 -0.00029 -0.00052 2.00495 A25 1.71100 0.01420 0.00000 0.12586 0.12694 1.83795 A26 1.80756 -0.01005 0.00000 -0.07341 -0.07230 1.73526 A27 1.74679 0.00090 0.00000 0.02324 0.02296 1.76975 A28 2.05698 -0.00105 0.00000 -0.01625 -0.01523 2.04174 A29 2.04598 -0.00443 0.00000 -0.03650 -0.04050 2.00548 A30 2.00867 0.00227 0.00000 0.00593 0.00521 2.01388 D1 1.63410 -0.00991 0.00000 -0.07725 -0.07704 1.55706 D2 -1.36694 -0.00481 0.00000 -0.04767 -0.04719 -1.41414 D3 -2.76764 -0.00356 0.00000 -0.02570 -0.02612 -2.79376 D4 0.51451 0.00154 0.00000 0.00388 0.00372 0.51823 D5 -0.25295 -0.00581 0.00000 -0.06515 -0.06491 -0.31786 D6 3.02919 -0.00071 0.00000 -0.03557 -0.03507 2.99412 D7 0.03253 0.00223 0.00000 0.02536 0.02310 0.05563 D8 -2.08451 0.00127 0.00000 0.01938 0.01982 -2.06469 D9 2.12045 0.00187 0.00000 0.02903 0.03024 2.15069 D10 -2.08948 0.00023 0.00000 0.00956 0.00718 -2.08230 D11 2.07667 -0.00073 0.00000 0.00358 0.00391 2.08057 D12 -0.00156 -0.00013 0.00000 0.01323 0.01433 0.01276 D13 2.12282 0.00092 0.00000 0.01364 0.01140 2.13422 D14 0.00578 -0.00004 0.00000 0.00767 0.00812 0.01390 D15 -2.07245 0.00055 0.00000 0.01731 0.01854 -2.05390 D16 -1.53502 0.00939 0.00000 0.07379 0.07474 -1.46028 D17 2.94735 0.00996 0.00000 0.06129 0.06197 3.00932 D18 0.16552 0.00284 0.00000 0.03435 0.03464 0.20016 D19 1.46383 0.00416 0.00000 0.04338 0.04398 1.50781 D20 -0.33698 0.00474 0.00000 0.03088 0.03121 -0.30577 D21 -3.11882 -0.00238 0.00000 0.00394 0.00388 -3.11494 D22 0.07806 0.00156 0.00000 -0.01970 -0.01685 0.06120 D23 3.03217 0.00902 0.00000 0.17992 0.17750 -3.07351 D24 2.20416 -0.00760 0.00000 -0.05698 -0.05658 2.14758 D25 2.21873 0.00056 0.00000 -0.03138 -0.02887 2.18986 D26 -1.11034 0.00802 0.00000 0.16825 0.16548 -0.94486 D27 -1.93836 -0.00860 0.00000 -0.06866 -0.06860 -2.00696 D28 -1.97414 -0.00129 0.00000 -0.04413 -0.04110 -2.01525 D29 0.97997 0.00617 0.00000 0.15549 0.15325 1.13322 D30 0.15196 -0.01045 0.00000 -0.08141 -0.08083 0.07113 D31 1.48387 -0.01930 0.00000 -0.16729 -0.16305 1.32082 D32 -1.55224 -0.01469 0.00000 -0.13711 -0.13320 -1.68544 D33 -1.55423 -0.02336 0.00000 -0.26616 -0.27077 -1.82500 D34 1.69284 -0.01874 0.00000 -0.23598 -0.24092 1.45192 D35 0.35859 -0.00871 0.00000 -0.14476 -0.14428 0.21431 D36 -2.67752 -0.00410 0.00000 -0.11458 -0.11443 -2.79196 D37 -1.69268 0.01037 0.00000 0.11212 0.10977 -1.58291 D38 0.22771 0.00685 0.00000 0.09706 0.09631 0.32402 D39 2.74480 0.00246 0.00000 0.02348 0.02391 2.76871 D40 1.34592 0.00596 0.00000 0.08350 0.08174 1.42766 D41 -3.01688 0.00244 0.00000 0.06843 0.06828 -2.94860 D42 -0.49979 -0.00194 0.00000 -0.00514 -0.00412 -0.50391 Item Value Threshold Converged? Maximum Force 0.023362 0.000450 NO RMS Force 0.007427 0.000300 NO Maximum Displacement 0.300837 0.001800 NO RMS Displacement 0.070954 0.001200 NO Predicted change in Energy=-4.073345D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.701991 -0.096987 -1.756325 2 6 0 -1.596232 0.653569 -2.601419 3 6 0 -1.479453 0.750803 -3.938107 4 6 0 0.460948 2.928101 -3.281450 5 6 0 0.180276 2.522662 -2.002020 6 6 0 0.673470 1.331542 -1.360094 7 1 0 -1.044611 -0.388271 -0.767386 8 1 0 -2.309733 1.296919 -2.097881 9 1 0 -0.572622 3.069490 -1.436502 10 1 0 1.548155 0.862355 -1.798257 11 1 0 0.652181 1.354799 -0.274305 12 1 0 -0.088869 -0.843243 -2.255598 13 1 0 -2.235911 1.223475 -4.555596 14 1 0 -0.787117 0.096280 -4.463634 15 1 0 1.137226 3.728047 -3.592042 16 1 0 0.949574 2.154514 -3.903426 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.441245 0.000000 3 C 2.466449 1.345298 0.000000 4 C 3.581842 3.141326 2.989478 0.000000 5 C 2.775126 2.647408 3.105257 1.371168 0.000000 6 C 2.022273 2.674338 3.408590 2.507145 1.440165 7 H 1.086386 2.180228 3.397065 4.425556 3.390899 8 H 2.155103 1.084682 2.091421 3.426115 2.777009 9 H 3.185216 2.870799 3.529402 2.119455 1.088891 10 H 2.446477 3.252051 3.709153 2.765717 2.160841 11 H 2.477468 3.310974 4.281603 3.399231 2.138129 12 H 1.087239 2.152250 2.702877 3.946860 3.386157 13 H 3.454338 2.133726 1.084868 3.435440 3.747879 14 H 2.715533 2.105489 1.088075 3.312769 3.589252 15 H 4.624226 4.231495 3.978788 1.092581 2.212889 16 H 3.522353 3.229426 2.805669 1.106367 2.083915 6 7 8 9 10 6 C 0.000000 7 H 2.502172 0.000000 8 H 3.073276 2.492111 0.000000 9 H 2.139870 3.553393 2.568459 0.000000 10 H 1.084988 3.057645 3.893831 3.082208 0.000000 11 H 1.086247 2.482040 3.478751 2.406452 1.835130 12 H 2.472404 1.826257 3.088268 4.026712 2.407919 13 H 4.322894 4.285727 2.459920 3.987863 4.696008 14 H 3.645703 3.736755 3.058869 4.248472 3.625549 15 H 3.307551 5.448226 4.474866 2.829068 3.405690 16 H 2.687388 4.503030 3.823421 3.039733 2.541597 11 12 13 14 15 11 H 0.000000 12 H 3.050585 0.000000 13 H 5.166021 3.764452 0.000000 14 H 4.604990 2.499135 1.837942 0.000000 15 H 4.107914 4.917935 4.310380 4.201489 0.000000 16 H 3.728070 3.574947 3.382230 2.750683 1.614986 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 1.170958 1.127812 -0.191692 2 6 0 1.306677 -0.149689 0.461574 3 6 0 1.347102 -1.332303 -0.178439 4 6 0 -1.632535 -1.100017 -0.109253 5 6 0 -1.327908 0.110549 0.458051 6 6 0 -0.845335 1.277005 -0.235187 7 1 0 1.471184 2.021373 0.348353 8 1 0 1.215230 -0.151038 1.542393 9 1 0 -1.330301 0.191382 1.543935 10 1 0 -0.997910 1.309819 -1.308892 11 1 0 -1.002378 2.216773 0.286450 12 1 0 1.403854 1.146914 -1.253522 13 1 0 1.569702 -2.263191 0.332283 14 1 0 1.463721 -1.351495 -1.260077 15 1 0 -2.625596 -1.509597 -0.308767 16 1 0 -1.281268 -1.211085 -1.152480 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5055600 3.1336219 2.1307555 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.5159744763 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.85D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\chair boat\boat qst2 opt+freq b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999536 0.002395 0.006207 0.029711 Ang= 3.49 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.493496772 A.U. after 14 cycles NFock= 14 Conv=0.62D-08 -V/T= 2.0101 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 0.034255011 0.030985408 0.008823845 2 6 -0.013149688 -0.007333213 -0.013535373 3 6 -0.013437763 -0.019834748 0.001750727 4 6 0.052065555 -0.031380202 -0.007888336 5 6 0.005847192 0.021699080 -0.002328273 6 6 -0.041951586 -0.041732711 -0.014232155 7 1 -0.001604493 -0.000969615 -0.000367121 8 1 -0.005573790 -0.000487908 0.001573203 9 1 0.011751250 0.014022891 0.010034298 10 1 0.002977393 0.002739746 0.001229628 11 1 0.002287510 0.000995915 0.000779451 12 1 -0.001252476 -0.002727645 0.000810014 13 1 0.003448346 0.008272266 0.001237167 14 1 0.002851513 0.002726534 -0.001559846 15 1 -0.037873013 0.033739687 0.002142611 16 1 -0.000640960 -0.010715481 0.011530159 ------------------------------------------------------------------- Cartesian Forces: Max 0.052065555 RMS 0.017442302 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026789416 RMS 0.006194973 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 --- -0.10412 0.00323 0.00665 0.01723 0.01925 Eigenvalues --- 0.02259 0.03243 0.03675 0.04927 0.05325 Eigenvalues --- 0.05630 0.06095 0.06608 0.06988 0.07228 Eigenvalues --- 0.07458 0.08068 0.08262 0.08488 0.09962 Eigenvalues --- 0.10949 0.12430 0.14991 0.15788 0.15874 Eigenvalues --- 0.16209 0.18803 0.24252 0.36001 0.36029 Eigenvalues --- 0.36030 0.36032 0.36057 0.36058 0.36062 Eigenvalues --- 0.36157 0.36367 0.36622 0.39482 0.41159 Eigenvalues --- 0.42769 0.459501000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 D29 D23 D26 1 0.69137 -0.37534 0.17828 0.17490 0.17322 A25 D17 D20 D36 A18 1 -0.14861 -0.14397 -0.13616 -0.12577 0.12426 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05663 -0.07677 -0.02694 -0.10412 2 R2 -0.40334 0.69137 -0.04133 0.00323 3 R3 0.00348 -0.00192 -0.00869 0.00665 4 R4 0.00311 -0.00193 -0.01445 0.01723 5 R5 -0.05776 0.04033 -0.00124 0.01925 6 R6 0.00093 -0.01995 -0.01012 0.02259 7 R7 0.43201 -0.37534 -0.00657 0.03243 8 R8 -0.00201 -0.00013 0.00219 0.03675 9 R9 -0.00121 -0.00082 -0.00282 0.04927 10 R10 -0.03930 0.03373 -0.00781 0.05325 11 R11 -0.00089 0.00844 0.00136 0.05630 12 R12 0.00077 0.00190 0.00174 0.06095 13 R13 0.03589 -0.08896 -0.00088 0.06608 14 R14 0.00143 -0.02433 0.00419 0.06988 15 R15 0.00284 -0.00013 0.00529 0.07228 16 R16 0.00346 0.00072 0.00237 0.07458 17 A1 0.09286 -0.05679 0.00040 0.08068 18 A2 -0.04031 0.02480 -0.00302 0.08262 19 A3 -0.01832 0.02208 -0.00305 0.08488 20 A4 0.02274 -0.01975 0.00231 0.09962 21 A5 0.00183 -0.03222 -0.01073 0.10949 22 A6 -0.01763 0.02303 0.00247 0.12430 23 A7 -0.00470 0.06403 -0.00907 0.14991 24 A8 -0.00833 -0.02113 0.00151 0.15788 25 A9 0.01160 -0.04141 0.00056 0.15874 26 A10 -0.07299 0.08681 0.00649 0.16209 27 A11 0.02867 -0.02422 0.00591 0.18803 28 A12 -0.00374 -0.01076 0.00170 0.24252 29 A13 -0.01914 0.04618 0.00100 0.36001 30 A14 -0.02099 0.00687 0.00041 0.36029 31 A15 0.01139 -0.01063 -0.00018 0.36030 32 A16 -0.08427 0.10706 0.00153 0.36032 33 A17 0.04773 -0.05364 0.00048 0.36057 34 A18 -0.16856 0.12426 -0.00004 0.36058 35 A19 0.03771 -0.05411 0.00118 0.36062 36 A20 0.05271 0.00283 0.00313 0.36157 37 A21 0.00123 -0.03800 0.00027 0.36367 38 A22 0.02185 0.06493 0.00379 0.36622 39 A23 0.00220 -0.04308 -0.00115 0.39482 40 A24 -0.02498 -0.02133 -0.00249 0.41159 41 A25 0.06821 -0.14861 -0.00526 0.42769 42 A26 0.02336 -0.00106 0.00256 0.45950 43 A27 0.01980 0.01245 0.000001000.00000 44 A28 -0.02621 0.03003 0.000001000.00000 45 A29 -0.02884 0.05002 0.000001000.00000 46 A30 -0.02112 0.01433 0.000001000.00000 47 D1 0.02725 -0.05890 0.000001000.00000 48 D2 0.03603 -0.06452 0.000001000.00000 49 D3 0.09894 -0.10970 0.000001000.00000 50 D4 0.10771 -0.11532 0.000001000.00000 51 D5 -0.02121 0.00322 0.000001000.00000 52 D6 -0.01244 -0.00240 0.000001000.00000 53 D7 -0.00517 -0.01373 0.000001000.00000 54 D8 -0.01096 0.00756 0.000001000.00000 55 D9 -0.00188 -0.01104 0.000001000.00000 56 D10 -0.00506 -0.01192 0.000001000.00000 57 D11 -0.01085 0.00937 0.000001000.00000 58 D12 -0.00177 -0.00923 0.000001000.00000 59 D13 0.00548 -0.01815 0.000001000.00000 60 D14 -0.00030 0.00314 0.000001000.00000 61 D15 0.00878 -0.01546 0.000001000.00000 62 D16 0.06566 -0.03579 0.000001000.00000 63 D17 0.13291 -0.14397 0.000001000.00000 64 D18 0.00109 0.02111 0.000001000.00000 65 D19 0.05490 -0.02798 0.000001000.00000 66 D20 0.12215 -0.13616 0.000001000.00000 67 D21 -0.00967 0.02891 0.000001000.00000 68 D22 0.00785 0.01138 0.000001000.00000 69 D23 -0.27072 0.17490 0.000001000.00000 70 D24 0.17334 -0.08625 0.000001000.00000 71 D25 0.01863 0.00970 0.000001000.00000 72 D26 -0.25994 0.17322 0.000001000.00000 73 D27 0.18412 -0.08793 0.000001000.00000 74 D28 0.01713 0.01477 0.000001000.00000 75 D29 -0.26144 0.17828 0.000001000.00000 76 D30 0.18262 -0.08287 0.000001000.00000 77 D31 -0.02188 0.08141 0.000001000.00000 78 D32 -0.01109 0.07876 0.000001000.00000 79 D33 0.14982 -0.01947 0.000001000.00000 80 D34 0.16061 -0.02212 0.000001000.00000 81 D35 0.24247 -0.12312 0.000001000.00000 82 D36 0.25326 -0.12577 0.000001000.00000 83 D37 -0.05016 0.06710 0.000001000.00000 84 D38 0.00928 -0.01450 0.000001000.00000 85 D39 -0.10127 0.11788 0.000001000.00000 86 D40 -0.05892 0.06788 0.000001000.00000 87 D41 0.00052 -0.01372 0.000001000.00000 88 D42 -0.11003 0.11866 0.000001000.00000 RFO step: Lambda0=6.558617391D-03 Lambda=-4.52748963D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07537520 RMS(Int)= 0.03687210 Iteration 2 RMS(Cart)= 0.02113359 RMS(Int)= 0.00731400 Iteration 3 RMS(Cart)= 0.00187360 RMS(Int)= 0.00711030 Iteration 4 RMS(Cart)= 0.00006036 RMS(Int)= 0.00711016 Iteration 5 RMS(Cart)= 0.00000216 RMS(Int)= 0.00711016 Iteration 6 RMS(Cart)= 0.00000008 RMS(Int)= 0.00711016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72356 0.00525 0.00000 -0.00311 -0.00135 2.72221 R2 3.82154 -0.02679 0.00000 -0.05365 -0.05327 3.76827 R3 2.05297 0.00043 0.00000 0.00165 0.00165 2.05463 R4 2.05458 0.00080 0.00000 0.00312 0.00312 2.05770 R5 2.54225 -0.00605 0.00000 0.00235 -0.00120 2.54105 R6 2.04975 0.00411 0.00000 0.00318 0.00318 2.05293 R7 5.64929 0.01559 0.00000 -0.04905 -0.04922 5.60007 R8 2.05010 0.00050 0.00000 0.00182 0.00182 2.05192 R9 2.05616 0.00093 0.00000 0.00153 0.00153 2.05770 R10 2.59113 -0.00530 0.00000 -0.02549 -0.02210 2.56903 R11 2.06468 0.00065 0.00000 -0.00054 -0.00054 2.06414 R12 2.09073 0.00072 0.00000 -0.00845 -0.00845 2.08228 R13 2.72152 0.00737 0.00000 0.01887 0.01707 2.73859 R14 2.05771 0.00413 0.00000 -0.00272 -0.00272 2.05499 R15 2.05033 0.00072 0.00000 0.00106 0.00106 2.05139 R16 2.05271 0.00076 0.00000 0.00401 0.00401 2.05672 A1 1.74064 0.00636 0.00000 0.04922 0.04842 1.78906 A2 2.06885 -0.00097 0.00000 -0.00980 -0.01298 2.05587 A3 2.02425 -0.00205 0.00000 -0.01156 -0.00888 2.01537 A4 1.79830 0.00038 0.00000 0.01273 0.01345 1.81175 A5 1.76326 -0.00218 0.00000 -0.02322 -0.02323 1.74002 A6 1.99527 -0.00003 0.00000 -0.00450 -0.00473 1.99053 A7 2.17292 -0.00361 0.00000 0.03417 0.03368 2.20660 A8 2.03176 0.00135 0.00000 -0.01726 -0.01716 2.01461 A9 2.06631 0.00173 0.00000 -0.02189 -0.02199 2.04432 A10 1.46131 -0.00009 0.00000 0.04468 0.04235 1.50366 A11 2.13708 -0.00170 0.00000 -0.03621 -0.03477 2.10231 A12 2.08478 0.00270 0.00000 0.03186 0.03093 2.11571 A13 1.83412 -0.00074 0.00000 0.02549 0.02723 1.86135 A14 1.70238 -0.00586 0.00000 -0.07548 -0.07443 1.62795 A15 2.01624 0.00116 0.00000 0.00593 0.00581 2.02204 A16 1.42704 0.00120 0.00000 0.09134 0.08566 1.51271 A17 2.63123 -0.00387 0.00000 -0.12099 -0.13183 2.49940 A18 1.21741 -0.00893 0.00000 -0.00556 0.01055 1.22796 A19 2.22490 0.00263 0.00000 0.02810 -0.00112 2.22378 A20 1.99130 -0.00606 0.00000 -0.00714 -0.00932 1.98198 A21 1.64963 0.01132 0.00000 0.10556 0.13045 1.78008 A22 2.20231 -0.00459 0.00000 -0.01892 -0.01490 2.18741 A23 2.06877 0.00266 0.00000 0.01151 0.01036 2.07913 A24 2.00495 0.00164 0.00000 0.00430 0.00109 2.00603 A25 1.83795 0.01014 0.00000 0.08215 0.07582 1.91377 A26 1.73526 -0.00440 0.00000 -0.05196 -0.04437 1.69089 A27 1.76975 0.00170 0.00000 0.04494 0.04201 1.81176 A28 2.04174 -0.00157 0.00000 -0.02498 -0.02572 2.01603 A29 2.00548 -0.00366 0.00000 -0.02206 -0.02223 1.98325 A30 2.01388 0.00016 0.00000 -0.00406 -0.00494 2.00894 D1 1.55706 -0.00451 0.00000 -0.09840 -0.09878 1.45828 D2 -1.41414 -0.00108 0.00000 -0.06128 -0.06129 -1.47543 D3 -2.79376 -0.00032 0.00000 -0.05510 -0.05624 -2.85000 D4 0.51823 0.00311 0.00000 -0.01798 -0.01875 0.49948 D5 -0.31786 -0.00488 0.00000 -0.09538 -0.09595 -0.41381 D6 2.99412 -0.00145 0.00000 -0.05826 -0.05846 2.93567 D7 0.05563 0.00170 0.00000 0.00663 0.00206 0.05769 D8 -2.06469 0.00162 0.00000 0.02626 0.02370 -2.04099 D9 2.15069 0.00235 0.00000 0.03377 0.03175 2.18245 D10 -2.08230 0.00018 0.00000 -0.00610 -0.00876 -2.09106 D11 2.08057 0.00009 0.00000 0.01353 0.01287 2.09344 D12 0.01276 0.00083 0.00000 0.02104 0.02093 0.03369 D13 2.13422 0.00089 0.00000 0.00293 0.00041 2.13463 D14 0.01390 0.00080 0.00000 0.02256 0.02205 0.03595 D15 -2.05390 0.00154 0.00000 0.03007 0.03010 -2.02380 D16 -1.46028 0.00811 0.00000 0.10925 0.10856 -1.35172 D17 3.00932 0.00912 0.00000 0.05258 0.05341 3.06274 D18 0.20016 0.00117 0.00000 0.04544 0.04512 0.24528 D19 1.50781 0.00457 0.00000 0.07201 0.07106 1.57887 D20 -0.30577 0.00558 0.00000 0.01534 0.01591 -0.28986 D21 -3.11494 -0.00237 0.00000 0.00820 0.00762 -3.10732 D22 0.06120 0.00045 0.00000 -0.02832 -0.02334 0.03786 D23 -3.07351 0.00994 0.00000 0.34147 0.32282 -2.75069 D24 2.14758 -0.00365 0.00000 -0.08053 -0.07678 2.07080 D25 2.18986 -0.00137 0.00000 -0.05374 -0.04589 2.14396 D26 -0.94486 0.00812 0.00000 0.31606 0.30027 -0.64459 D27 -2.00696 -0.00547 0.00000 -0.10594 -0.09933 -2.10629 D28 -2.01525 -0.00257 0.00000 -0.06850 -0.06047 -2.07571 D29 1.13322 0.00692 0.00000 0.30129 0.28569 1.41892 D30 0.07113 -0.00668 0.00000 -0.12070 -0.11390 -0.04277 D31 1.32082 -0.01301 0.00000 -0.14587 -0.13575 1.18507 D32 -1.68544 -0.01045 0.00000 -0.11701 -0.10677 -1.79221 D33 -1.82500 -0.01889 0.00000 -0.37450 -0.39529 -2.22029 D34 1.45192 -0.01633 0.00000 -0.34564 -0.36631 1.08560 D35 0.21431 -0.00567 0.00000 -0.19447 -0.19646 0.01784 D36 -2.79196 -0.00311 0.00000 -0.16561 -0.16749 -2.95945 D37 -1.58291 0.00679 0.00000 0.16398 0.15663 -1.42628 D38 0.32402 0.00715 0.00000 0.14129 0.13711 0.46113 D39 2.76871 0.00039 0.00000 0.07122 0.06976 2.83847 D40 1.42766 0.00440 0.00000 0.13661 0.12942 1.55708 D41 -2.94860 0.00476 0.00000 0.11392 0.10990 -2.83870 D42 -0.50391 -0.00200 0.00000 0.04385 0.04256 -0.46135 Item Value Threshold Converged? Maximum Force 0.026789 0.000450 NO RMS Force 0.006195 0.000300 NO Maximum Displacement 0.364333 0.001800 NO RMS Displacement 0.081978 0.001200 NO Predicted change in Energy=-3.786163D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.708294 -0.090240 -1.748080 2 6 0 -1.616826 0.594919 -2.631400 3 6 0 -1.470433 0.757365 -3.958162 4 6 0 0.480919 2.882415 -3.281184 5 6 0 0.258774 2.561482 -1.978950 6 6 0 0.645573 1.317148 -1.344761 7 1 0 -1.077843 -0.383104 -0.768385 8 1 0 -2.388310 1.183048 -2.142422 9 1 0 -0.379825 3.203722 -1.377056 10 1 0 1.496359 0.810448 -1.789545 11 1 0 0.653745 1.365716 -0.257506 12 1 0 -0.066353 -0.832308 -2.220227 13 1 0 -2.253152 1.229113 -4.544532 14 1 0 -0.739396 0.178460 -4.520414 15 1 0 0.965997 3.780590 -3.669886 16 1 0 0.984358 2.085282 -3.851533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.440530 0.000000 3 C 2.486715 1.344663 0.000000 4 C 3.549833 3.171024 2.963429 0.000000 5 C 2.831987 2.794805 3.187832 1.359470 0.000000 6 C 1.994083 2.701019 3.408916 2.495377 1.449198 7 H 1.087262 2.172063 3.410202 4.405396 3.452911 8 H 2.144580 1.086362 2.078610 3.523791 2.988955 9 H 3.331026 3.147920 3.719704 2.114195 1.087454 10 H 2.381902 3.232197 3.675265 2.747573 2.152583 11 H 2.489331 3.374165 4.310114 3.387163 2.132892 12 H 1.088888 2.147093 2.742065 3.901834 3.417855 13 H 3.456505 2.113573 1.085830 3.435783 3.829777 14 H 2.785498 2.124075 1.088886 3.215001 3.624110 15 H 4.634642 4.230594 3.893480 1.092294 2.201284 16 H 3.467345 3.236675 2.792979 1.101893 2.063929 6 7 8 9 10 6 C 0.000000 7 H 2.488620 0.000000 8 H 3.139856 2.461328 0.000000 9 H 2.147474 3.704460 2.950071 0.000000 10 H 1.085548 3.015601 3.918419 3.068872 0.000000 11 H 1.088370 2.513516 3.583347 2.387451 1.834520 12 H 2.427642 1.825580 3.075582 4.135062 2.307857 13 H 4.318437 4.270818 2.406351 4.176283 4.671624 14 H 3.646851 3.808887 3.063162 4.377465 3.585478 15 H 3.402560 5.471045 4.509073 2.720492 3.555096 16 H 2.643617 4.455491 3.887155 3.038903 2.477729 11 12 13 14 15 11 H 0.000000 12 H 3.033500 0.000000 13 H 5.181439 3.799203 0.000000 14 H 4.639267 2.601057 1.842800 0.000000 15 H 4.192070 4.944298 4.199757 4.075181 0.000000 16 H 3.680232 3.503924 3.419758 2.656069 1.705110 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 1.136466 1.155744 -0.183058 2 6 0 1.369004 -0.119518 0.445240 3 6 0 1.374321 -1.319476 -0.161549 4 6 0 -1.582601 -1.125742 -0.130029 5 6 0 -1.417204 0.099309 0.435703 6 6 0 -0.854465 1.259091 -0.226418 7 1 0 1.430903 2.050017 0.360743 8 1 0 1.355465 -0.113722 1.531502 9 1 0 -1.576208 0.214190 1.505318 10 1 0 -0.960223 1.277878 -1.306639 11 1 0 -1.076766 2.198769 0.275714 12 1 0 1.345534 1.196752 -1.250900 13 1 0 1.633264 -2.215876 0.393827 14 1 0 1.419607 -1.403246 -1.246263 15 1 0 -2.498553 -1.719394 -0.171468 16 1 0 -1.226150 -1.181812 -1.171167 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4933221 3.0834697 2.0929491 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.6925887065 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.00D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\chair boat\boat qst2 opt+freq b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999924 0.003086 0.002744 -0.011597 Ang= 1.41 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.527754571 A.U. after 13 cycles NFock= 13 Conv=0.63D-08 -V/T= 2.0103 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 0.036613950 0.031174605 0.007762401 2 6 -0.011317809 0.001026052 -0.008183578 3 6 -0.012372866 -0.018525104 -0.000386464 4 6 0.051646060 -0.024216050 -0.001404647 5 6 -0.003672235 0.014601184 -0.003864593 6 6 -0.038708254 -0.036239416 -0.011419959 7 1 -0.001092646 -0.001163592 -0.000748555 8 1 -0.004960981 -0.000570209 0.001124670 9 1 0.009064283 0.010521722 0.006193985 10 1 0.004131842 0.002945545 0.002764004 11 1 0.002629928 -0.001957592 -0.000181326 12 1 -0.001817095 -0.002864315 0.001742242 13 1 0.003790977 0.006587100 -0.000037509 14 1 0.002482368 0.003025757 0.000218200 15 1 -0.034229490 0.017807216 0.002134855 16 1 -0.002188032 -0.002152903 0.004286272 ------------------------------------------------------------------- Cartesian Forces: Max 0.051646060 RMS 0.015423247 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030491460 RMS 0.005410362 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 --- -0.09256 0.00434 0.00652 0.01764 0.01967 Eigenvalues --- 0.02303 0.03140 0.03624 0.04785 0.05433 Eigenvalues --- 0.05858 0.06100 0.06615 0.06754 0.07068 Eigenvalues --- 0.07760 0.07969 0.08355 0.08813 0.10396 Eigenvalues --- 0.10438 0.12547 0.14882 0.15469 0.15745 Eigenvalues --- 0.15823 0.19440 0.24089 0.36001 0.36029 Eigenvalues --- 0.36030 0.36032 0.36057 0.36058 0.36062 Eigenvalues --- 0.36158 0.36367 0.36630 0.39688 0.41273 Eigenvalues --- 0.42817 0.458751000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 A25 D17 D20 1 0.73412 -0.37848 -0.18202 -0.15796 -0.14444 A18 D31 D4 D32 D42 1 0.13869 0.11613 -0.11364 0.11022 0.10873 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05599 -0.07479 -0.03665 -0.09256 2 R2 -0.44797 0.73412 -0.02978 0.00434 3 R3 0.00412 -0.00231 0.00234 0.00652 4 R4 0.00388 -0.00252 -0.00830 0.01764 5 R5 -0.06031 0.03815 -0.00319 0.01967 6 R6 0.00162 -0.01849 -0.00456 0.02303 7 R7 0.47899 -0.37848 -0.00398 0.03140 8 R8 -0.00169 -0.00034 -0.00169 0.03624 9 R9 -0.00074 -0.00083 -0.00102 0.04785 10 R10 -0.04873 0.04013 -0.00294 0.05433 11 R11 -0.00040 0.00896 0.00046 0.05858 12 R12 0.00131 0.00434 0.00061 0.06100 13 R13 0.04378 -0.09475 -0.00019 0.06615 14 R14 0.00180 -0.02107 0.00048 0.06754 15 R15 0.00331 0.00020 0.00189 0.07068 16 R16 0.00431 -0.00015 -0.00167 0.07760 17 A1 0.10651 -0.07215 -0.00023 0.07969 18 A2 -0.04465 0.03226 -0.00254 0.08355 19 A3 -0.02461 0.02696 0.00240 0.08813 20 A4 0.02816 -0.02697 -0.00135 0.10396 21 A5 -0.00537 -0.02898 -0.00267 0.10438 22 A6 -0.02005 0.02842 0.00158 0.12547 23 A7 -0.00506 0.05473 0.00385 0.14882 24 A8 -0.00890 -0.01618 -0.00136 0.15469 25 A9 0.01094 -0.03575 0.00058 0.15745 26 A10 -0.07039 0.07549 -0.00090 0.15823 27 A11 0.02741 -0.01722 0.00779 0.19440 28 A12 -0.00098 -0.01709 -0.00471 0.24089 29 A13 -0.02238 0.04570 -0.00015 0.36001 30 A14 -0.03022 0.02162 -0.00017 0.36029 31 A15 0.01207 -0.01115 -0.00048 0.36030 32 A16 -0.07543 0.08330 0.00065 0.36032 33 A17 0.09761 -0.03481 0.00016 0.36057 34 A18 -0.20031 0.13869 -0.00008 0.36058 35 A19 0.04666 -0.06556 0.00008 0.36062 36 A20 0.05061 -0.00800 -0.00001 0.36158 37 A21 -0.02675 -0.03910 -0.00008 0.36367 38 A22 0.01339 0.07240 0.00468 0.36630 39 A23 0.00660 -0.04845 0.00203 0.39688 40 A24 -0.02193 -0.02281 0.00218 0.41273 41 A25 0.09764 -0.18202 -0.00284 0.42817 42 A26 0.00590 0.01257 0.00640 0.45875 43 A27 0.02841 0.00017 0.000001000.00000 44 A28 -0.02956 0.04036 0.000001000.00000 45 A29 -0.04637 0.06655 0.000001000.00000 46 A30 -0.02332 0.02079 0.000001000.00000 47 D1 0.00789 -0.03643 0.000001000.00000 48 D2 0.02418 -0.04750 0.000001000.00000 49 D3 0.09266 -0.10257 0.000001000.00000 50 D4 0.10895 -0.11364 0.000001000.00000 51 D5 -0.03694 0.02823 0.000001000.00000 52 D6 -0.02064 0.01715 0.000001000.00000 53 D7 0.00023 -0.01174 0.000001000.00000 54 D8 -0.00356 0.00041 0.000001000.00000 55 D9 0.01163 -0.02606 0.000001000.00000 56 D10 -0.00866 -0.00460 0.000001000.00000 57 D11 -0.01244 0.00755 0.000001000.00000 58 D12 0.00275 -0.01892 0.000001000.00000 59 D13 0.00586 -0.01589 0.000001000.00000 60 D14 0.00207 -0.00373 0.000001000.00000 61 D15 0.01727 -0.03020 0.000001000.00000 62 D16 0.08480 -0.06173 0.000001000.00000 63 D17 0.14970 -0.15796 0.000001000.00000 64 D18 0.00692 0.01009 0.000001000.00000 65 D19 0.06615 -0.04821 0.000001000.00000 66 D20 0.13105 -0.14444 0.000001000.00000 67 D21 -0.01173 0.02361 0.000001000.00000 68 D22 0.00741 0.01467 0.000001000.00000 69 D23 -0.22982 0.07800 0.000001000.00000 70 D24 0.14343 -0.06334 0.000001000.00000 71 D25 0.01226 0.02437 0.000001000.00000 72 D26 -0.22497 0.08771 0.000001000.00000 73 D27 0.14828 -0.05363 0.000001000.00000 74 D28 0.00891 0.03077 0.000001000.00000 75 D29 -0.22831 0.09411 0.000001000.00000 76 D30 0.14493 -0.04723 0.000001000.00000 77 D31 -0.06388 0.11613 0.000001000.00000 78 D32 -0.04692 0.11022 0.000001000.00000 79 D33 0.13559 0.07069 0.000001000.00000 80 D34 0.15256 0.06478 0.000001000.00000 81 D35 0.21054 -0.08263 0.000001000.00000 82 D36 0.22750 -0.08854 0.000001000.00000 83 D37 -0.01960 0.02666 0.000001000.00000 84 D38 0.03237 -0.04912 0.000001000.00000 85 D39 -0.09110 0.10566 0.000001000.00000 86 D40 -0.03372 0.02973 0.000001000.00000 87 D41 0.01825 -0.04605 0.000001000.00000 88 D42 -0.10521 0.10873 0.000001000.00000 RFO step: Lambda0=1.275446369D-02 Lambda=-2.96277174D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.701 Iteration 1 RMS(Cart)= 0.05960236 RMS(Int)= 0.01515770 Iteration 2 RMS(Cart)= 0.00962198 RMS(Int)= 0.00477146 Iteration 3 RMS(Cart)= 0.00033649 RMS(Int)= 0.00476151 Iteration 4 RMS(Cart)= 0.00000642 RMS(Int)= 0.00476151 Iteration 5 RMS(Cart)= 0.00000012 RMS(Int)= 0.00476151 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72221 0.00768 0.00000 -0.01028 -0.00979 2.71241 R2 3.76827 -0.03049 0.00000 0.11613 0.11586 3.88413 R3 2.05463 0.00001 0.00000 -0.00034 -0.00034 2.05429 R4 2.05770 0.00012 0.00000 0.00021 0.00021 2.05791 R5 2.54105 -0.00279 0.00000 0.01107 0.00843 2.54947 R6 2.05293 0.00372 0.00000 0.00094 0.00094 2.05387 R7 5.60007 0.00920 0.00000 -0.16064 -0.16029 5.43978 R8 2.05192 0.00014 0.00000 0.00071 0.00071 2.05263 R9 2.05770 -0.00005 0.00000 -0.00093 -0.00093 2.05677 R10 2.56903 -0.00401 0.00000 -0.00409 -0.00150 2.56752 R11 2.06414 -0.00132 0.00000 -0.00224 -0.00224 2.06189 R12 2.08228 -0.00166 0.00000 -0.00951 -0.00951 2.07276 R13 2.73859 0.00718 0.00000 -0.01362 -0.01437 2.72422 R14 2.05499 0.00432 0.00000 -0.00145 -0.00145 2.05354 R15 2.05139 0.00073 0.00000 0.00211 0.00211 2.05350 R16 2.05672 -0.00025 0.00000 0.00040 0.00040 2.05712 A1 1.78906 0.00699 0.00000 0.02826 0.02716 1.81622 A2 2.05587 -0.00164 0.00000 -0.00816 -0.00894 2.04694 A3 2.01537 -0.00144 0.00000 0.01023 0.01168 2.02706 A4 1.81175 -0.00187 0.00000 -0.01770 -0.01717 1.79458 A5 1.74002 -0.00012 0.00000 -0.01801 -0.01798 1.72205 A6 1.99053 -0.00040 0.00000 0.00269 0.00232 1.99285 A7 2.20660 -0.00527 0.00000 0.02214 0.02016 2.22676 A8 2.01461 0.00219 0.00000 -0.00753 -0.00653 2.00808 A9 2.04432 0.00274 0.00000 -0.01613 -0.01520 2.02912 A10 1.50366 -0.00318 0.00000 0.03228 0.03187 1.53553 A11 2.10231 -0.00041 0.00000 -0.01778 -0.01710 2.08521 A12 2.11571 0.00224 0.00000 0.01460 0.01338 2.12909 A13 1.86135 0.00056 0.00000 0.03664 0.03701 1.89836 A14 1.62795 -0.00436 0.00000 -0.05474 -0.05441 1.57354 A15 2.02204 0.00046 0.00000 -0.00078 -0.00030 2.02174 A16 1.51271 0.00180 0.00000 0.07706 0.07276 1.58546 A17 2.49940 -0.00901 0.00000 -0.14733 -0.15385 2.34554 A18 1.22796 -0.00427 0.00000 0.05524 0.06174 1.28971 A19 2.22378 0.00412 0.00000 -0.00923 -0.03391 2.18987 A20 1.98198 -0.00004 0.00000 0.02963 0.02575 2.00773 A21 1.78008 0.00562 0.00000 0.07030 0.08943 1.86951 A22 2.18741 -0.00691 0.00000 -0.00221 0.00237 2.18978 A23 2.07913 0.00276 0.00000 -0.00792 -0.00949 2.06964 A24 2.00603 0.00395 0.00000 0.00762 0.00457 2.01060 A25 1.91377 0.00540 0.00000 -0.02517 -0.02809 1.88568 A26 1.69089 0.00016 0.00000 -0.00380 0.00007 1.69096 A27 1.81176 -0.00043 0.00000 0.00678 0.00487 1.81664 A28 2.01603 -0.00165 0.00000 -0.00267 -0.00360 2.01242 A29 1.98325 -0.00085 0.00000 0.02413 0.02599 2.00924 A30 2.00894 -0.00147 0.00000 -0.00601 -0.00645 2.00249 D1 1.45828 -0.00014 0.00000 -0.05408 -0.05397 1.40431 D2 -1.47543 0.00142 0.00000 -0.04294 -0.04272 -1.51815 D3 -2.85000 0.00149 0.00000 -0.06065 -0.06117 -2.91116 D4 0.49948 0.00304 0.00000 -0.04951 -0.04991 0.44956 D5 -0.41381 -0.00342 0.00000 -0.05292 -0.05314 -0.46695 D6 2.93567 -0.00186 0.00000 -0.04178 -0.04189 2.89378 D7 0.05769 0.00025 0.00000 -0.02152 -0.02290 0.03479 D8 -2.04099 0.00014 0.00000 -0.00794 -0.00952 -2.05051 D9 2.18245 0.00177 0.00000 -0.00205 -0.00399 2.17846 D10 -2.09106 -0.00019 0.00000 -0.01728 -0.01728 -2.10834 D11 2.09344 -0.00031 0.00000 -0.00370 -0.00390 2.08954 D12 0.03369 0.00132 0.00000 0.00218 0.00163 0.03533 D13 2.13463 0.00089 0.00000 -0.00783 -0.00818 2.12645 D14 0.03595 0.00078 0.00000 0.00575 0.00519 0.04114 D15 -2.02380 0.00241 0.00000 0.01164 0.01073 -2.01307 D16 -1.35172 0.00647 0.00000 0.06347 0.06317 -1.28855 D17 3.06274 0.00777 0.00000 0.00355 0.00368 3.06642 D18 0.24528 -0.00067 0.00000 0.01817 0.01817 0.26345 D19 1.57887 0.00481 0.00000 0.05317 0.05277 1.63164 D20 -0.28986 0.00611 0.00000 -0.00676 -0.00672 -0.29657 D21 -3.10732 -0.00233 0.00000 0.00787 0.00778 -3.09954 D22 0.03786 -0.00043 0.00000 -0.02133 -0.02028 0.01759 D23 -2.75069 0.00825 0.00000 0.23814 0.22465 -2.52604 D24 2.07080 -0.00020 0.00000 -0.03543 -0.03098 2.03982 D25 2.14396 -0.00179 0.00000 -0.02639 -0.02273 2.12123 D26 -0.64459 0.00689 0.00000 0.23307 0.22220 -0.42239 D27 -2.10629 -0.00156 0.00000 -0.04049 -0.03343 -2.13972 D28 -2.07571 -0.00279 0.00000 -0.03922 -0.03607 -2.11178 D29 1.41892 0.00589 0.00000 0.22024 0.20886 1.62778 D30 -0.04277 -0.00256 0.00000 -0.05332 -0.04677 -0.08954 D31 1.18507 -0.00588 0.00000 -0.02138 -0.01759 1.16749 D32 -1.79221 -0.00474 0.00000 -0.00278 0.00055 -1.79167 D33 -2.22029 -0.01635 0.00000 -0.26284 -0.27046 -2.49075 D34 1.08560 -0.01521 0.00000 -0.24424 -0.25232 0.83328 D35 0.01784 -0.00201 0.00000 -0.11426 -0.11714 -0.09930 D36 -2.95945 -0.00087 0.00000 -0.09566 -0.09900 -3.05845 D37 -1.42628 0.00279 0.00000 0.09548 0.09022 -1.33606 D38 0.46113 0.00545 0.00000 0.07380 0.07143 0.53256 D39 2.83847 0.00028 0.00000 0.08893 0.08735 2.92582 D40 1.55708 0.00164 0.00000 0.07631 0.07145 1.62853 D41 -2.83870 0.00430 0.00000 0.05463 0.05267 -2.78603 D42 -0.46135 -0.00087 0.00000 0.06976 0.06859 -0.39277 Item Value Threshold Converged? Maximum Force 0.030491 0.000450 NO RMS Force 0.005410 0.000300 NO Maximum Displacement 0.378699 0.001800 NO RMS Displacement 0.063352 0.001200 NO Predicted change in Energy=-1.293885D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.728905 -0.094662 -1.756711 2 6 0 -1.626554 0.577991 -2.652249 3 6 0 -1.460761 0.796446 -3.973204 4 6 0 0.482432 2.808315 -3.292946 5 6 0 0.313780 2.552174 -1.969334 6 6 0 0.681501 1.329178 -1.300566 7 1 0 -1.115556 -0.372953 -0.779570 8 1 0 -2.429365 1.130042 -2.170586 9 1 0 -0.284726 3.240549 -1.378728 10 1 0 1.535354 0.807011 -1.723788 11 1 0 0.669173 1.375427 -0.213036 12 1 0 -0.072007 -0.838634 -2.204944 13 1 0 -2.260495 1.261351 -4.542525 14 1 0 -0.710782 0.264801 -4.555856 15 1 0 0.765598 3.771439 -3.720406 16 1 0 1.026602 2.035579 -3.849594 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.435348 0.000000 3 C 2.498505 1.349122 0.000000 4 C 3.500662 3.135708 2.878605 0.000000 5 C 2.852743 2.851082 3.201104 1.358675 0.000000 6 C 2.055392 2.778210 3.466422 2.489388 1.441593 7 H 1.087083 2.161560 3.418473 4.357877 3.466253 8 H 2.136061 1.086861 2.073381 3.543283 3.096419 9 H 3.385823 3.242156 3.753398 2.107032 1.086685 10 H 2.437410 3.303355 3.746557 2.752475 2.144326 11 H 2.549258 3.443259 4.360126 3.402041 2.143741 12 H 1.089001 2.150238 2.780084 3.845957 3.420808 13 H 3.456197 2.107606 1.086203 3.387949 3.861920 14 H 2.822190 2.135520 1.088394 3.080287 3.601652 15 H 4.586543 4.130553 3.724401 1.091107 2.181055 16 H 3.464086 3.255370 2.781673 1.096858 2.076141 6 7 8 9 10 6 C 0.000000 7 H 2.529447 0.000000 8 H 3.236368 2.433108 0.000000 9 H 2.143139 3.755884 3.111391 0.000000 10 H 1.086665 3.051424 4.002871 3.058409 0.000000 11 H 1.088583 2.561845 3.673303 2.397383 1.831868 12 H 2.466796 1.826895 3.071482 4.167447 2.350163 13 H 4.378383 4.259304 2.381566 4.222618 4.749755 14 H 3.697062 3.851092 3.064586 4.373871 3.655096 15 H 3.439090 5.418786 4.425688 2.620779 3.656069 16 H 2.667516 4.451395 3.947503 3.045769 2.507441 11 12 13 14 15 11 H 0.000000 12 H 3.069057 0.000000 13 H 5.228809 3.829321 0.000000 14 H 4.690187 2.674395 1.842526 0.000000 15 H 4.248744 4.924529 4.016673 3.895406 0.000000 16 H 3.713235 3.488971 3.447404 2.579334 1.760120 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 1.071669 1.217684 -0.181384 2 6 0 1.403169 -0.039367 0.427019 3 6 0 1.430819 -1.254761 -0.157944 4 6 0 -1.447461 -1.212838 -0.147035 5 6 0 -1.447255 0.021557 0.420652 6 6 0 -0.983474 1.232119 -0.209934 7 1 0 1.311537 2.119648 0.375999 8 1 0 1.449748 -0.027110 1.512812 9 1 0 -1.658692 0.105121 1.483288 10 1 0 -1.098509 1.266702 -1.289939 11 1 0 -1.249137 2.153049 0.306131 12 1 0 1.251197 1.294359 -1.252744 13 1 0 1.769967 -2.114758 0.412338 14 1 0 1.427967 -1.374156 -1.239766 15 1 0 -2.221347 -1.970513 -0.014591 16 1 0 -1.147529 -1.238708 -1.201771 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4352841 3.0940999 2.0769025 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.0635427524 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.06D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\chair boat\boat qst2 opt+freq b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999467 -0.000582 -0.002390 -0.032553 Ang= -3.74 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.538082055 A.U. after 13 cycles NFock= 13 Conv=0.77D-08 -V/T= 2.0105 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 0.033423754 0.026168789 0.006933913 2 6 -0.009019272 0.003578160 -0.005439447 3 6 -0.010734867 -0.017297258 0.000163301 4 6 0.044257244 -0.013521627 0.003110514 5 6 -0.004691486 0.012573701 -0.004087171 6 6 -0.032323937 -0.030610939 -0.012194481 7 1 -0.000162107 -0.001090449 -0.000488895 8 1 -0.004703851 -0.000658127 0.001082828 9 1 0.005715852 0.008576369 0.004068245 10 1 0.002019181 0.000534563 0.002504030 11 1 0.001152264 -0.002144304 -0.000704837 12 1 -0.001131991 -0.001787400 0.001672060 13 1 0.003914220 0.006273734 -0.000451131 14 1 0.002503515 0.002738768 0.000966532 15 1 -0.027784065 0.007026755 0.001673014 16 1 -0.002434453 -0.000360736 0.001191525 ------------------------------------------------------------------- Cartesian Forces: Max 0.044257244 RMS 0.012861691 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029725822 RMS 0.004957535 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 --- -0.07490 0.00455 0.00700 0.01778 0.02005 Eigenvalues --- 0.02395 0.03190 0.03654 0.04801 0.05525 Eigenvalues --- 0.05970 0.06152 0.06513 0.06824 0.07054 Eigenvalues --- 0.07804 0.08035 0.08229 0.08650 0.09836 Eigenvalues --- 0.10343 0.11689 0.14515 0.15416 0.15731 Eigenvalues --- 0.15788 0.19647 0.24384 0.36001 0.36030 Eigenvalues --- 0.36030 0.36032 0.36057 0.36058 0.36062 Eigenvalues --- 0.36159 0.36367 0.36648 0.39743 0.41392 Eigenvalues --- 0.42845 0.459441000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 D33 D34 A25 1 0.73016 -0.33754 0.20451 0.19046 -0.18267 D17 D20 D31 A18 D32 1 -0.16231 -0.14787 0.13320 0.12210 0.11915 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05378 -0.07198 -0.04053 -0.07490 2 R2 -0.47020 0.73016 -0.01502 0.00455 3 R3 0.00415 -0.00249 0.00425 0.00700 4 R4 0.00386 -0.00301 -0.00364 0.01778 5 R5 -0.05529 0.03315 -0.00185 0.02005 6 R6 0.00138 -0.01677 -0.00206 0.02395 7 R7 0.49178 -0.33754 -0.00139 0.03190 8 R8 -0.00215 -0.00062 -0.00084 0.03654 9 R9 -0.00136 -0.00058 -0.00123 0.04801 10 R10 -0.05891 0.04259 -0.00143 0.05525 11 R11 -0.00124 0.00931 0.00093 0.05970 12 R12 -0.00041 0.00783 -0.00074 0.06152 13 R13 0.05207 -0.09140 0.00061 0.06513 14 R14 0.00136 -0.01740 -0.00048 0.06824 15 R15 0.00354 -0.00019 0.00186 0.07054 16 R16 0.00436 -0.00117 -0.00103 0.07804 17 A1 0.12219 -0.08930 -0.00147 0.08035 18 A2 -0.04375 0.04028 0.00192 0.08229 19 A3 -0.03347 0.02479 0.00427 0.08650 20 A4 0.03090 -0.02791 0.00103 0.09836 21 A5 -0.01121 -0.02396 0.00065 0.10343 22 A6 -0.02019 0.03084 -0.00229 0.11689 23 A7 -0.01107 0.04158 0.00345 0.14515 24 A8 -0.00484 -0.01149 0.00006 0.15416 25 A9 0.01322 -0.02711 0.00072 0.15731 26 A10 -0.08252 0.06128 -0.00095 0.15788 27 A11 0.02914 -0.01293 0.00591 0.19647 28 A12 0.00279 -0.02215 -0.00846 0.24384 29 A13 -0.02771 0.03713 -0.00040 0.36001 30 A14 -0.02209 0.04092 -0.00028 0.36030 31 A15 0.01155 -0.01162 -0.00027 0.36030 32 A16 -0.03212 0.06125 0.00022 0.36032 33 A17 0.12374 0.02611 0.00010 0.36057 34 A18 -0.10154 0.12210 -0.00004 0.36058 35 A19 0.05761 -0.05064 -0.00053 0.36062 36 A20 0.07747 -0.03046 -0.00021 0.36159 37 A21 -0.16389 -0.06327 -0.00022 0.36367 38 A22 -0.00108 0.07197 0.00524 0.36648 39 A23 0.01587 -0.04730 0.00253 0.39743 40 A24 -0.03195 -0.02217 0.00190 0.41392 41 A25 0.12352 -0.18267 -0.00413 0.42845 42 A26 -0.01348 0.01135 0.00606 0.45944 43 A27 0.03776 -0.00878 0.000001000.00000 44 A28 -0.02836 0.04675 0.000001000.00000 45 A29 -0.05846 0.06203 0.000001000.00000 46 A30 -0.02200 0.02461 0.000001000.00000 47 D1 0.00662 -0.01188 0.000001000.00000 48 D2 0.02000 -0.02439 0.000001000.00000 49 D3 0.10433 -0.08577 0.000001000.00000 50 D4 0.11772 -0.09827 0.000001000.00000 51 D5 -0.03846 0.05914 0.000001000.00000 52 D6 -0.02508 0.04664 0.000001000.00000 53 D7 0.00739 0.00082 0.000001000.00000 54 D8 0.00468 0.00334 0.000001000.00000 55 D9 0.02266 -0.02446 0.000001000.00000 56 D10 -0.01025 0.00679 0.000001000.00000 57 D11 -0.01296 0.00931 0.000001000.00000 58 D12 0.00503 -0.01850 0.000001000.00000 59 D13 0.00608 -0.00997 0.000001000.00000 60 D14 0.00337 -0.00744 0.000001000.00000 61 D15 0.02136 -0.03525 0.000001000.00000 62 D16 0.07792 -0.08525 0.000001000.00000 63 D17 0.15376 -0.16231 0.000001000.00000 64 D18 0.00011 0.00239 0.000001000.00000 65 D19 0.06241 -0.07082 0.000001000.00000 66 D20 0.13825 -0.14787 0.000001000.00000 67 D21 -0.01540 0.01683 0.000001000.00000 68 D22 0.03487 0.01888 0.000001000.00000 69 D23 -0.20629 -0.02464 0.000001000.00000 70 D24 0.13871 -0.04737 0.000001000.00000 71 D25 0.03074 0.03388 0.000001000.00000 72 D26 -0.21042 -0.00963 0.000001000.00000 73 D27 0.13459 -0.03237 0.000001000.00000 74 D28 0.02964 0.04383 0.000001000.00000 75 D29 -0.21151 0.00032 0.000001000.00000 76 D30 0.13349 -0.02241 0.000001000.00000 77 D31 -0.14231 0.13320 0.000001000.00000 78 D32 -0.02129 0.11915 0.000001000.00000 79 D33 0.10433 0.20451 0.000001000.00000 80 D34 0.22535 0.19046 0.000001000.00000 81 D35 -0.00371 -0.03621 0.000001000.00000 82 D36 0.11731 -0.05026 0.000001000.00000 83 D37 0.05184 -0.01802 0.000001000.00000 84 D38 0.09521 -0.09019 0.000001000.00000 85 D39 -0.04480 0.08039 0.000001000.00000 86 D40 -0.06126 -0.00713 0.000001000.00000 87 D41 -0.01789 -0.07931 0.000001000.00000 88 D42 -0.15790 0.09127 0.000001000.00000 RFO step: Lambda0=1.773624126D-02 Lambda=-1.45136244D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.461 Iteration 1 RMS(Cart)= 0.04484108 RMS(Int)= 0.00294476 Iteration 2 RMS(Cart)= 0.00229578 RMS(Int)= 0.00147432 Iteration 3 RMS(Cart)= 0.00001117 RMS(Int)= 0.00147427 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00147427 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71241 0.00666 0.00000 -0.01705 -0.01732 2.69509 R2 3.88413 -0.02973 0.00000 0.17852 0.17833 4.06245 R3 2.05429 -0.00010 0.00000 -0.00098 -0.00098 2.05331 R4 2.05791 -0.00015 0.00000 -0.00110 -0.00110 2.05681 R5 2.54947 -0.00290 0.00000 0.00904 0.00829 2.55776 R6 2.05387 0.00362 0.00000 0.00040 0.00040 2.05427 R7 5.43978 0.00661 0.00000 -0.16749 -0.16728 5.27249 R8 2.05263 0.00004 0.00000 0.00017 0.00017 2.05279 R9 2.05677 -0.00013 0.00000 -0.00084 -0.00084 2.05593 R10 2.56752 -0.00508 0.00000 0.00191 0.00267 2.57020 R11 2.06189 -0.00166 0.00000 -0.00124 -0.00124 2.06065 R12 2.07276 -0.00156 0.00000 -0.00446 -0.00446 2.06830 R13 2.72422 0.00626 0.00000 -0.02337 -0.02320 2.70102 R14 2.05354 0.00449 0.00000 0.00045 0.00045 2.05398 R15 2.05350 0.00036 0.00000 0.00099 0.00099 2.05449 R16 2.05712 -0.00081 0.00000 -0.00177 -0.00177 2.05536 A1 1.81622 0.00532 0.00000 -0.00220 -0.00301 1.81321 A2 2.04694 -0.00134 0.00000 0.00587 0.00558 2.05251 A3 2.02706 -0.00037 0.00000 0.01726 0.01726 2.04431 A4 1.79458 -0.00194 0.00000 -0.02575 -0.02558 1.76900 A5 1.72205 -0.00020 0.00000 -0.02141 -0.02095 1.70110 A6 1.99285 -0.00050 0.00000 0.00994 0.00917 2.00202 A7 2.22676 -0.00682 0.00000 0.00531 0.00443 2.23118 A8 2.00808 0.00290 0.00000 0.00012 0.00051 2.00858 A9 2.02912 0.00367 0.00000 -0.00562 -0.00515 2.02397 A10 1.53553 -0.00235 0.00000 0.03151 0.03152 1.56705 A11 2.08521 0.00077 0.00000 -0.00355 -0.00399 2.08122 A12 2.12909 0.00102 0.00000 -0.00117 -0.00129 2.12780 A13 1.89836 -0.00051 0.00000 0.02330 0.02337 1.92173 A14 1.57354 -0.00388 0.00000 -0.03199 -0.03215 1.54139 A15 2.02174 0.00047 0.00000 -0.00290 -0.00268 2.01906 A16 1.58546 0.00079 0.00000 0.04822 0.04721 1.63267 A17 2.34554 -0.00901 0.00000 -0.10626 -0.10886 2.23668 A18 1.28971 -0.00281 0.00000 0.06138 0.06280 1.35251 A19 2.18987 0.00278 0.00000 -0.02529 -0.03204 2.15783 A20 2.00773 0.00150 0.00000 0.01736 0.01490 2.02263 A21 1.86951 0.00413 0.00000 0.03735 0.04411 1.91362 A22 2.18978 -0.00844 0.00000 0.00195 0.00356 2.19335 A23 2.06964 0.00341 0.00000 -0.01166 -0.01231 2.05733 A24 2.01060 0.00479 0.00000 0.00733 0.00632 2.01692 A25 1.88568 0.00572 0.00000 -0.04800 -0.04801 1.83767 A26 1.69096 -0.00076 0.00000 -0.01060 -0.00942 1.68154 A27 1.81664 -0.00247 0.00000 -0.01748 -0.01772 1.79891 A28 2.01242 -0.00065 0.00000 0.02008 0.01892 2.03135 A29 2.00924 -0.00034 0.00000 0.02969 0.02864 2.03788 A30 2.00249 -0.00097 0.00000 0.00543 0.00449 2.00698 D1 1.40431 0.00074 0.00000 -0.02920 -0.02900 1.37531 D2 -1.51815 0.00153 0.00000 -0.02732 -0.02706 -1.54521 D3 -2.91116 0.00123 0.00000 -0.05937 -0.05962 -2.97078 D4 0.44956 0.00203 0.00000 -0.05749 -0.05768 0.39188 D5 -0.46695 -0.00202 0.00000 -0.00960 -0.00931 -0.47627 D6 2.89378 -0.00122 0.00000 -0.00773 -0.00738 2.88640 D7 0.03479 -0.00037 0.00000 -0.01988 -0.02000 0.01479 D8 -2.05051 -0.00117 0.00000 -0.02178 -0.02217 -2.07268 D9 2.17846 0.00078 0.00000 -0.01921 -0.01923 2.15923 D10 -2.10834 -0.00031 0.00000 -0.01404 -0.01389 -2.12223 D11 2.08954 -0.00111 0.00000 -0.01594 -0.01606 2.07348 D12 0.03533 0.00084 0.00000 -0.01337 -0.01312 0.02221 D13 2.12645 0.00085 0.00000 -0.01001 -0.01012 2.11633 D14 0.04114 0.00005 0.00000 -0.01191 -0.01228 0.02886 D15 -2.01307 0.00201 0.00000 -0.00934 -0.00935 -2.02242 D16 -1.28855 0.00491 0.00000 0.02456 0.02489 -1.26366 D17 3.06642 0.00676 0.00000 -0.02048 -0.02038 3.04603 D18 0.26345 -0.00119 0.00000 0.00658 0.00671 0.27016 D19 1.63164 0.00401 0.00000 0.02331 0.02356 1.65520 D20 -0.29657 0.00585 0.00000 -0.02174 -0.02172 -0.31829 D21 -3.09954 -0.00209 0.00000 0.00532 0.00538 -3.09416 D22 0.01759 -0.00115 0.00000 -0.01688 -0.01723 0.00035 D23 -2.52604 0.00500 0.00000 0.10493 0.10087 -2.42517 D24 2.03982 0.00052 0.00000 -0.02141 -0.01936 2.02046 D25 2.12123 -0.00129 0.00000 -0.00518 -0.00453 2.11670 D26 -0.42239 0.00486 0.00000 0.11663 0.11357 -0.30883 D27 -2.13972 0.00038 0.00000 -0.00971 -0.00666 -2.14638 D28 -2.11178 -0.00237 0.00000 -0.01639 -0.01607 -2.12785 D29 1.62778 0.00378 0.00000 0.10542 0.10203 1.72981 D30 -0.08954 -0.00070 0.00000 -0.02092 -0.01819 -0.10774 D31 1.16749 -0.00391 0.00000 0.02492 0.02585 1.19334 D32 -1.79167 -0.00286 0.00000 0.04065 0.04125 -1.75042 D33 -2.49075 -0.01518 0.00000 -0.12553 -0.12623 -2.61698 D34 0.83328 -0.01413 0.00000 -0.10980 -0.11083 0.72245 D35 -0.09930 -0.00097 0.00000 -0.06441 -0.06545 -0.16475 D36 -3.05845 0.00007 0.00000 -0.04868 -0.05005 -3.10850 D37 -1.33606 0.00078 0.00000 0.03828 0.03684 -1.29923 D38 0.53256 0.00295 0.00000 0.00669 0.00569 0.53825 D39 2.92582 0.00019 0.00000 0.07524 0.07534 3.00116 D40 1.62853 -0.00031 0.00000 0.02127 0.02003 1.64856 D41 -2.78603 0.00186 0.00000 -0.01032 -0.01111 -2.79714 D42 -0.39277 -0.00090 0.00000 0.05823 0.05854 -0.33423 Item Value Threshold Converged? Maximum Force 0.029726 0.000450 NO RMS Force 0.004958 0.000300 NO Maximum Displacement 0.260203 0.001800 NO RMS Displacement 0.045082 0.001200 NO Predicted change in Energy= 4.693354D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.756454 -0.113961 -1.771320 2 6 0 -1.634146 0.576295 -2.658560 3 6 0 -1.447303 0.839872 -3.972941 4 6 0 0.473766 2.750177 -3.306016 5 6 0 0.341123 2.539589 -1.968892 6 6 0 0.730026 1.355576 -1.269025 7 1 0 -1.138392 -0.376522 -0.788563 8 1 0 -2.449471 1.110436 -2.177240 9 1 0 -0.261583 3.243513 -1.400883 10 1 0 1.579089 0.811230 -1.674934 11 1 0 0.683630 1.391094 -0.182948 12 1 0 -0.085196 -0.849882 -2.210053 13 1 0 -2.250382 1.300452 -4.541238 14 1 0 -0.687821 0.327756 -4.559933 15 1 0 0.627905 3.734086 -3.750136 16 1 0 1.060499 2.004343 -3.851363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426180 0.000000 3 C 2.496838 1.353506 0.000000 4 C 3.474481 3.096491 2.790083 0.000000 5 C 2.878374 2.869120 3.178635 1.360089 0.000000 6 C 2.149758 2.850858 3.509683 2.481917 1.429317 7 H 1.086567 2.156507 3.422763 4.325838 3.476470 8 H 2.128432 1.087074 2.074146 3.536693 3.142181 9 H 3.413906 3.252651 3.714688 2.100869 1.086921 10 H 2.513967 3.368619 3.800093 2.764359 2.146205 11 H 2.619534 3.487785 4.382781 3.412434 2.150802 12 H 1.088418 2.152762 2.796137 3.804471 3.424678 13 H 3.450337 2.109177 1.086292 3.323923 3.855947 14 H 2.824214 2.138345 1.087950 2.964745 3.558710 15 H 4.543085 4.034855 3.568278 1.090449 2.163769 16 H 3.480676 3.274631 2.767643 1.094498 2.085110 6 7 8 9 10 6 C 0.000000 7 H 2.592680 0.000000 8 H 3.315742 2.420413 0.000000 9 H 2.136582 3.774704 3.152714 0.000000 10 H 1.087190 3.095337 4.070765 3.062544 0.000000 11 H 1.087648 2.609789 3.724553 2.410032 1.834151 12 H 2.532620 1.831372 3.071436 4.176333 2.411533 13 H 4.426426 4.258091 2.379964 4.194359 4.808315 14 H 3.727838 3.862933 3.064836 4.320059 3.700790 15 H 3.438554 5.365428 4.339099 2.559461 3.708679 16 H 2.683017 4.459191 3.990193 3.047670 2.535606 11 12 13 14 15 11 H 0.000000 12 H 3.118048 0.000000 13 H 5.254650 3.840103 0.000000 14 H 4.708456 2.696651 1.840675 0.000000 15 H 4.268202 4.888060 3.851357 3.740319 0.000000 16 H 3.738365 3.486132 3.454464 2.523814 1.785887 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 1.047178 1.258880 -0.184898 2 6 0 1.418219 0.020207 0.416773 3 6 0 1.450700 -1.204983 -0.157538 4 6 0 -1.338698 -1.266774 -0.158848 5 6 0 -1.450279 -0.039519 0.416684 6 6 0 -1.101834 1.203523 -0.196814 7 1 0 1.234648 2.168555 0.378995 8 1 0 1.497906 0.039992 1.500742 9 1 0 -1.654565 0.004917 1.483310 10 1 0 -1.217460 1.258695 -1.276430 11 1 0 -1.374181 2.108616 0.341342 12 1 0 1.192217 1.351777 -1.259601 13 1 0 1.842595 -2.045815 0.407662 14 1 0 1.422093 -1.334966 -1.237317 15 1 0 -1.994012 -2.106018 0.076338 16 1 0 -1.100958 -1.273755 -1.227191 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4044749 3.1043898 2.0727274 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.7379779947 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.07D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\chair boat\boat qst2 opt+freq b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999730 -0.001309 -0.003131 -0.022983 Ang= -2.66 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.536751720 A.U. after 14 cycles NFock= 14 Conv=0.37D-08 -V/T= 2.0105 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 0.027263510 0.020757723 0.005411374 2 6 -0.007637444 0.002734192 -0.001561108 3 6 -0.008163598 -0.015207640 -0.001407710 4 6 0.038496041 -0.007397329 0.002147386 5 6 -0.004086840 0.010543221 -0.001023603 6 6 -0.026427632 -0.024699933 -0.011576688 7 1 0.000380541 -0.000956571 -0.000350774 8 1 -0.004567086 -0.000691078 0.001054835 9 1 0.003807999 0.007031641 0.003380722 10 1 0.000180611 -0.000691671 0.001740660 11 1 0.000539410 -0.001671393 -0.000644768 12 1 -0.000216703 -0.000732861 0.001494771 13 1 0.003948769 0.006594783 -0.000239380 14 1 0.002238483 0.002320684 0.001056199 15 1 -0.023183938 0.002024492 0.000559158 16 1 -0.002572123 0.000041741 -0.000041073 ------------------------------------------------------------------- Cartesian Forces: Max 0.038496041 RMS 0.010618736 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025401031 RMS 0.004350948 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 --- -0.05810 0.00013 0.00709 0.01788 0.02011 Eigenvalues --- 0.02462 0.03306 0.03731 0.04954 0.05646 Eigenvalues --- 0.05907 0.06341 0.06459 0.06886 0.07090 Eigenvalues --- 0.07700 0.08078 0.08112 0.08337 0.09532 Eigenvalues --- 0.10131 0.11262 0.14356 0.15480 0.15721 Eigenvalues --- 0.15785 0.19670 0.24734 0.36001 0.36030 Eigenvalues --- 0.36030 0.36033 0.36058 0.36058 0.36063 Eigenvalues --- 0.36159 0.36367 0.36671 0.39752 0.41440 Eigenvalues --- 0.42862 0.460271000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 D33 D34 R7 A25 1 0.68942 0.30275 0.27940 -0.27550 -0.16497 D17 D20 D31 D38 D32 1 -0.15297 -0.14109 0.13361 -0.11880 0.11026 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05788 -0.06778 -0.03666 -0.05810 2 R2 -0.48679 0.68942 -0.00717 0.00013 3 R3 0.00457 -0.00263 0.00071 0.00709 4 R4 0.00433 -0.00315 -0.00163 0.01788 5 R5 -0.05837 0.03205 -0.00063 0.02011 6 R6 0.00192 -0.01439 -0.00171 0.02462 7 R7 0.51724 -0.27550 0.00006 0.03306 8 R8 -0.00194 -0.00081 0.00090 0.03731 9 R9 -0.00113 -0.00024 -0.00082 0.04954 10 R10 -0.06515 0.04625 -0.00109 0.05646 11 R11 -0.00094 0.00905 0.00093 0.05907 12 R12 -0.00010 0.01013 -0.00278 0.06341 13 R13 0.05149 -0.08379 0.00110 0.06459 14 R14 0.00189 -0.01417 -0.00173 0.06886 15 R15 0.00410 -0.00139 0.00228 0.07090 16 R16 0.00478 -0.00126 -0.00017 0.07700 17 A1 0.13721 -0.09862 -0.00147 0.08078 18 A2 -0.04447 0.04142 0.00183 0.08112 19 A3 -0.03060 0.01923 0.00486 0.08337 20 A4 0.02909 -0.02123 0.00235 0.09532 21 A5 -0.02047 -0.01975 0.00031 0.10131 22 A6 -0.01827 0.02776 -0.00422 0.11262 23 A7 -0.00543 0.03060 0.00179 0.14356 24 A8 -0.00841 -0.00842 0.00199 0.15480 25 A9 0.01022 -0.01974 0.00053 0.15721 26 A10 -0.08323 0.04918 0.00091 0.15785 27 A11 0.03260 -0.01218 0.00371 0.19670 28 A12 0.00450 -0.02344 -0.01057 0.24734 29 A13 -0.02371 0.02131 -0.00046 0.36001 30 A14 -0.03381 0.05733 -0.00018 0.36030 31 A15 0.01284 -0.01085 0.00005 0.36030 32 A16 -0.02552 0.04301 -0.00019 0.36033 33 A17 0.12115 0.08917 -0.00002 0.36058 34 A18 -0.11033 0.09125 -0.00010 0.36058 35 A19 0.07380 -0.01751 -0.00056 0.36063 36 A20 0.07847 -0.04797 -0.00031 0.36159 37 A21 -0.16738 -0.09484 -0.00009 0.36367 38 A22 -0.00606 0.06210 0.00559 0.36671 39 A23 0.01801 -0.03709 0.00167 0.39752 40 A24 -0.03061 -0.02079 0.00143 0.41440 41 A25 0.12871 -0.16497 -0.00064 0.42862 42 A26 -0.01999 0.00750 0.00446 0.46027 43 A27 0.03885 -0.00847 0.000001000.00000 44 A28 -0.02536 0.04038 0.000001000.00000 45 A29 -0.05351 0.04824 0.000001000.00000 46 A30 -0.01995 0.02309 0.000001000.00000 47 D1 -0.00638 0.00608 0.000001000.00000 48 D2 0.01273 -0.00444 0.000001000.00000 49 D3 0.09827 -0.06514 0.000001000.00000 50 D4 0.11738 -0.07565 0.000001000.00000 51 D5 -0.05248 0.08150 0.000001000.00000 52 D6 -0.03337 0.07098 0.000001000.00000 53 D7 0.00479 0.01327 0.000001000.00000 54 D8 0.00315 0.01376 0.000001000.00000 55 D9 0.02104 -0.01092 0.000001000.00000 56 D10 -0.01259 0.01547 0.000001000.00000 57 D11 -0.01424 0.01596 0.000001000.00000 58 D12 0.00365 -0.00872 0.000001000.00000 59 D13 0.00531 -0.00259 0.000001000.00000 60 D14 0.00366 -0.00210 0.000001000.00000 61 D15 0.02155 -0.02678 0.000001000.00000 62 D16 0.09702 -0.10105 0.000001000.00000 63 D17 0.16765 -0.15297 0.000001000.00000 64 D18 0.00518 -0.00221 0.000001000.00000 65 D19 0.07575 -0.08917 0.000001000.00000 66 D20 0.14637 -0.14109 0.000001000.00000 67 D21 -0.01610 0.00967 0.000001000.00000 68 D22 0.02816 0.02368 0.000001000.00000 69 D23 -0.17955 -0.09147 0.000001000.00000 70 D24 0.11833 -0.03828 0.000001000.00000 71 D25 0.02298 0.03604 0.000001000.00000 72 D26 -0.18474 -0.07912 0.000001000.00000 73 D27 0.11315 -0.02593 0.000001000.00000 74 D28 0.01982 0.05027 0.000001000.00000 75 D29 -0.18790 -0.06489 0.000001000.00000 76 D30 0.10999 -0.01169 0.000001000.00000 77 D31 -0.15322 0.13361 0.000001000.00000 78 D32 -0.03288 0.11026 0.000001000.00000 79 D33 0.07181 0.30275 0.000001000.00000 80 D34 0.19215 0.27940 0.000001000.00000 81 D35 -0.01491 0.00935 0.000001000.00000 82 D36 0.10543 -0.01400 0.000001000.00000 83 D37 0.06525 -0.04749 0.000001000.00000 84 D38 0.10660 -0.11880 0.000001000.00000 85 D39 -0.04115 0.04844 0.000001000.00000 86 D40 -0.04783 -0.02653 0.000001000.00000 87 D41 -0.00649 -0.09784 0.000001000.00000 88 D42 -0.15423 0.06941 0.000001000.00000 RFO step: Lambda0=1.772513877D-02 Lambda=-8.03894450D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.366 Iteration 1 RMS(Cart)= 0.03929858 RMS(Int)= 0.00148512 Iteration 2 RMS(Cart)= 0.00139810 RMS(Int)= 0.00077418 Iteration 3 RMS(Cart)= 0.00000191 RMS(Int)= 0.00077418 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00077418 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69509 0.00461 0.00000 -0.02131 -0.02148 2.67361 R2 4.06245 -0.02540 0.00000 0.19654 0.19635 4.25881 R3 2.05331 -0.00022 0.00000 -0.00146 -0.00146 2.05185 R4 2.05681 -0.00023 0.00000 -0.00156 -0.00156 2.05525 R5 2.55776 -0.00070 0.00000 0.01348 0.01325 2.57100 R6 2.05427 0.00355 0.00000 0.00159 0.00159 2.05587 R7 5.27249 0.00483 0.00000 -0.16476 -0.16457 5.10793 R8 2.05279 0.00000 0.00000 -0.00002 -0.00002 2.05278 R9 2.05593 -0.00010 0.00000 -0.00064 -0.00064 2.05529 R10 2.57020 -0.00216 0.00000 0.01029 0.01055 2.58075 R11 2.06065 -0.00168 0.00000 -0.00136 -0.00136 2.05929 R12 2.06830 -0.00140 0.00000 -0.00279 -0.00279 2.06551 R13 2.70102 0.00463 0.00000 -0.02561 -0.02552 2.67550 R14 2.05398 0.00421 0.00000 0.00194 0.00194 2.05593 R15 2.05449 -0.00016 0.00000 -0.00065 -0.00065 2.05385 R16 2.05536 -0.00072 0.00000 -0.00194 -0.00194 2.05342 A1 1.81321 0.00372 0.00000 -0.01719 -0.01757 1.79565 A2 2.05251 -0.00087 0.00000 0.01406 0.01336 2.06588 A3 2.04431 0.00037 0.00000 0.01918 0.01834 2.06265 A4 1.76900 -0.00139 0.00000 -0.02564 -0.02538 1.74363 A5 1.70110 -0.00087 0.00000 -0.02996 -0.02956 1.67154 A6 2.00202 -0.00049 0.00000 0.01209 0.01088 2.01290 A7 2.23118 -0.00747 0.00000 -0.00520 -0.00578 2.22540 A8 2.00858 0.00317 0.00000 0.00390 0.00417 2.01275 A9 2.02397 0.00406 0.00000 0.00071 0.00101 2.02497 A10 1.56705 -0.00059 0.00000 0.03766 0.03777 1.60483 A11 2.08122 0.00111 0.00000 0.00038 0.00012 2.08134 A12 2.12780 0.00051 0.00000 -0.00463 -0.00458 2.12322 A13 1.92173 -0.00201 0.00000 0.00398 0.00377 1.92550 A14 1.54139 -0.00374 0.00000 -0.02463 -0.02468 1.51671 A15 2.01906 0.00061 0.00000 -0.00254 -0.00257 2.01649 A16 1.63267 -0.00009 0.00000 0.03590 0.03540 1.66807 A17 2.23668 -0.00835 0.00000 -0.08981 -0.09081 2.14587 A18 1.35251 -0.00247 0.00000 0.05287 0.05337 1.40588 A19 2.15783 0.00247 0.00000 -0.01673 -0.01946 2.13837 A20 2.02263 0.00190 0.00000 0.01206 0.01045 2.03309 A21 1.91362 0.00324 0.00000 0.02145 0.02467 1.93829 A22 2.19335 -0.00889 0.00000 -0.00380 -0.00307 2.19028 A23 2.05733 0.00430 0.00000 -0.00472 -0.00508 2.05225 A24 2.01692 0.00431 0.00000 0.00601 0.00556 2.02248 A25 1.83767 0.00627 0.00000 -0.04417 -0.04401 1.79366 A26 1.68154 -0.00205 0.00000 -0.02553 -0.02488 1.65666 A27 1.79891 -0.00297 0.00000 -0.02296 -0.02265 1.77627 A28 2.03135 -0.00023 0.00000 0.02372 0.02210 2.05345 A29 2.03788 -0.00033 0.00000 0.02739 0.02576 2.06364 A30 2.00698 -0.00040 0.00000 0.00987 0.00837 2.01535 D1 1.37531 0.00031 0.00000 -0.02424 -0.02423 1.35107 D2 -1.54521 0.00096 0.00000 -0.02118 -0.02115 -1.56636 D3 -2.97078 0.00065 0.00000 -0.06025 -0.06061 -3.03139 D4 0.39188 0.00130 0.00000 -0.05719 -0.05752 0.33436 D5 -0.47627 -0.00105 0.00000 0.01418 0.01460 -0.46166 D6 2.88640 -0.00040 0.00000 0.01723 0.01769 2.90409 D7 0.01479 -0.00064 0.00000 -0.01797 -0.01784 -0.00305 D8 -2.07268 -0.00139 0.00000 -0.02131 -0.02150 -2.09418 D9 2.15923 0.00042 0.00000 -0.01791 -0.01773 2.14150 D10 -2.12223 -0.00056 0.00000 -0.01591 -0.01573 -2.13797 D11 2.07348 -0.00132 0.00000 -0.01925 -0.01939 2.05409 D12 0.02221 0.00049 0.00000 -0.01584 -0.01562 0.00658 D13 2.11633 0.00055 0.00000 -0.01341 -0.01335 2.10298 D14 0.02886 -0.00020 0.00000 -0.01676 -0.01701 0.01185 D15 -2.02242 0.00160 0.00000 -0.01335 -0.01324 -2.03565 D16 -1.26366 0.00389 0.00000 0.01372 0.01391 -1.24975 D17 3.04603 0.00634 0.00000 -0.01389 -0.01394 3.03209 D18 0.27016 -0.00090 0.00000 0.00830 0.00832 0.27848 D19 1.65520 0.00313 0.00000 0.01097 0.01114 1.66634 D20 -0.31829 0.00557 0.00000 -0.01663 -0.01671 -0.33500 D21 -3.09416 -0.00166 0.00000 0.00555 0.00555 -3.08861 D22 0.00035 -0.00144 0.00000 -0.01933 -0.01973 -0.01938 D23 -2.42517 0.00301 0.00000 0.05175 0.04986 -2.37531 D24 2.02046 0.00062 0.00000 -0.01675 -0.01562 2.00484 D25 2.11670 -0.00092 0.00000 -0.00200 -0.00195 2.11474 D26 -0.30883 0.00353 0.00000 0.06908 0.06764 -0.24119 D27 -2.14638 0.00114 0.00000 0.00058 0.00215 -2.14423 D28 -2.12785 -0.00205 0.00000 -0.01386 -0.01384 -2.14169 D29 1.72981 0.00240 0.00000 0.05722 0.05575 1.78556 D30 -0.10774 0.00001 0.00000 -0.01128 -0.00974 -0.11748 D31 1.19334 -0.00344 0.00000 0.03607 0.03659 1.22993 D32 -1.75042 -0.00228 0.00000 0.05117 0.05155 -1.69886 D33 -2.61698 -0.01396 0.00000 -0.07543 -0.07555 -2.69253 D34 0.72245 -0.01280 0.00000 -0.06033 -0.06058 0.66187 D35 -0.16475 -0.00057 0.00000 -0.03959 -0.04003 -0.20478 D36 -3.10850 0.00059 0.00000 -0.02448 -0.02507 -3.13357 D37 -1.29923 0.00035 0.00000 0.01851 0.01815 -1.28108 D38 0.53825 0.00151 0.00000 -0.02801 -0.02874 0.50951 D39 3.00116 -0.00001 0.00000 0.06222 0.06277 3.06393 D40 1.64856 -0.00074 0.00000 0.00267 0.00236 1.65093 D41 -2.79714 0.00041 0.00000 -0.04385 -0.04453 -2.84167 D42 -0.33423 -0.00111 0.00000 0.04638 0.04698 -0.28725 Item Value Threshold Converged? Maximum Force 0.025401 0.000450 NO RMS Force 0.004351 0.000300 NO Maximum Displacement 0.195621 0.001800 NO RMS Displacement 0.039372 0.001200 NO Predicted change in Energy= 2.747026D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.788456 -0.141585 -1.786911 2 6 0 -1.644449 0.575038 -2.656060 3 6 0 -1.428529 0.882377 -3.963701 4 6 0 0.464755 2.700762 -3.319379 5 6 0 0.355810 2.532683 -1.968476 6 6 0 0.774435 1.389341 -1.245946 7 1 0 -1.153393 -0.394069 -0.795943 8 1 0 -2.467095 1.097525 -2.172504 9 1 0 -0.264387 3.239459 -1.421249 10 1 0 1.607609 0.817199 -1.645589 11 1 0 0.698833 1.409916 -0.162152 12 1 0 -0.094785 -0.856505 -2.223451 13 1 0 -2.222987 1.351820 -4.536823 14 1 0 -0.662282 0.379424 -4.549191 15 1 0 0.524387 3.684480 -3.784404 16 1 0 1.085824 1.976189 -3.852262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.414812 0.000000 3 C 2.489298 1.360515 0.000000 4 C 3.463803 3.067155 2.702998 0.000000 5 C 2.914449 2.882044 3.144566 1.365672 0.000000 6 C 2.253665 2.915907 3.535004 2.472823 1.415813 7 H 1.085792 2.154145 3.426325 4.308609 3.495483 8 H 2.121769 1.087918 2.081657 3.532908 3.173341 9 H 3.440903 3.244760 3.657201 2.103507 1.087949 10 H 2.584640 3.414026 3.820474 2.766857 2.148055 11 H 2.694258 3.522439 4.388136 3.418942 2.154316 12 H 1.087593 2.153585 2.798402 3.764079 3.428504 13 H 3.442406 2.115506 1.086282 3.244345 3.826361 14 H 2.813816 2.141696 1.087611 2.858542 3.511855 15 H 4.511353 3.955457 3.420206 1.089727 2.157000 16 H 3.501937 3.293708 2.744233 1.093022 2.095532 6 7 8 9 10 6 C 0.000000 7 H 2.664502 0.000000 8 H 3.383960 2.417764 0.000000 9 H 2.129042 3.792606 3.162939 0.000000 10 H 1.086848 3.132443 4.118183 3.069534 0.000000 11 H 1.086623 2.662103 3.763270 2.420815 1.837872 12 H 2.599016 1.836376 3.073871 4.177225 2.456288 13 H 4.451496 4.264545 2.390453 4.135951 4.828925 14 H 3.741058 3.863464 3.069473 4.257011 3.711463 15 H 3.431320 5.327326 4.270776 2.530753 3.737539 16 H 2.689653 4.469149 4.027018 3.054300 2.546551 11 12 13 14 15 11 H 0.000000 12 H 3.164720 0.000000 13 H 5.261004 3.841567 0.000000 14 H 4.707511 2.694186 1.838888 0.000000 15 H 4.280746 4.841538 3.681779 3.593950 0.000000 16 H 3.753310 3.474337 3.436087 2.468044 1.799466 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 1.060107 1.279229 -0.193468 2 6 0 1.430437 0.055346 0.412057 3 6 0 1.436455 -1.181161 -0.155407 4 6 0 -1.264363 -1.288695 -0.170219 5 6 0 -1.448826 -0.070984 0.419877 6 6 0 -1.191487 1.183010 -0.184938 7 1 0 1.209873 2.197674 0.365973 8 1 0 1.532896 0.084126 1.494757 9 1 0 -1.627069 -0.052989 1.492975 10 1 0 -1.291830 1.252241 -1.264928 11 1 0 -1.449745 2.082682 0.367005 12 1 0 1.161630 1.369839 -1.272514 13 1 0 1.844347 -2.019251 0.402481 14 1 0 1.388836 -1.314471 -1.233766 15 1 0 -1.823883 -2.174980 0.128010 16 1 0 -1.078998 -1.285339 -1.247404 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3893218 3.1058684 2.0713705 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.5047197572 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.08D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\chair boat\boat qst2 opt+freq b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999926 -0.000429 -0.002916 -0.011780 Ang= -1.39 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.534032390 A.U. after 13 cycles NFock= 13 Conv=0.99D-08 -V/T= 2.0105 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 0.019659017 0.015620655 0.003208665 2 6 -0.006004586 0.001033937 0.001311586 3 6 -0.004936342 -0.011346282 -0.002203224 4 6 0.031452827 -0.004513157 0.000805152 5 6 -0.003075942 0.007956477 0.000957196 6 6 -0.020313437 -0.018220731 -0.009837942 7 1 0.000554775 -0.000837022 -0.000155814 8 1 -0.003959911 -0.000776965 0.000618126 9 1 0.002905704 0.005682906 0.002460814 10 1 -0.000667617 -0.001285312 0.001069933 11 1 0.000280920 -0.001182965 -0.000433755 12 1 0.000505536 0.000004151 0.001291900 13 1 0.003789680 0.006511580 0.000123141 14 1 0.001581420 0.001587305 0.001108151 15 1 -0.019539055 -0.000461749 -0.000089180 16 1 -0.002232990 0.000227172 -0.000234749 ------------------------------------------------------------------- Cartesian Forces: Max 0.031452827 RMS 0.008271965 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019220936 RMS 0.003579276 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 --- -0.05242 -0.00492 0.00714 0.01799 0.02012 Eigenvalues --- 0.02495 0.03414 0.03823 0.05148 0.05701 Eigenvalues --- 0.05788 0.06374 0.06545 0.06875 0.07087 Eigenvalues --- 0.07642 0.07997 0.08094 0.08149 0.09373 Eigenvalues --- 0.09900 0.10985 0.14232 0.15499 0.15686 Eigenvalues --- 0.15794 0.19651 0.24868 0.36001 0.36030 Eigenvalues --- 0.36030 0.36033 0.36058 0.36058 0.36063 Eigenvalues --- 0.36159 0.36367 0.36667 0.39770 0.41460 Eigenvalues --- 0.42850 0.461021000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 D33 D34 R7 A25 1 0.66881 0.33258 0.30535 -0.25344 -0.15400 D17 D20 D31 D38 A17 1 -0.14171 -0.13298 0.13074 -0.12899 0.11285 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05942 -0.06799 -0.02877 -0.05242 2 R2 -0.49341 0.66881 -0.00743 -0.00492 3 R3 0.00488 -0.00240 0.00020 0.00714 4 R4 0.00468 -0.00308 -0.00135 0.01799 5 R5 -0.06197 0.03298 -0.00034 0.02012 6 R6 0.00262 -0.01363 -0.00174 0.02495 7 R7 0.53570 -0.25344 0.00049 0.03414 8 R8 -0.00176 -0.00091 0.00124 0.03823 9 R9 -0.00093 -0.00049 -0.00003 0.05148 10 R10 -0.06886 0.04780 0.00119 0.05701 11 R11 -0.00074 0.00876 0.00065 0.05788 12 R12 0.00016 0.01031 0.00326 0.06374 13 R13 0.05026 -0.08104 -0.00290 0.06545 14 R14 0.00262 -0.01343 0.00267 0.06875 15 R15 0.00451 -0.00166 -0.00167 0.07087 16 R16 0.00508 -0.00097 -0.00118 0.07642 17 A1 0.14916 -0.10267 -0.00103 0.07997 18 A2 -0.04201 0.03830 -0.00176 0.08094 19 A3 -0.02443 0.01555 0.00351 0.08149 20 A4 0.02554 -0.01521 -0.00329 0.09373 21 A5 -0.03139 -0.01921 0.00056 0.09900 22 A6 -0.01517 0.02317 -0.00471 0.10985 23 A7 -0.00225 0.02588 0.00057 0.14232 24 A8 -0.01090 -0.00668 0.00250 0.15499 25 A9 0.00847 -0.01735 0.00003 0.15686 26 A10 -0.08081 0.04593 0.00189 0.15794 27 A11 0.03560 -0.01281 0.00185 0.19651 28 A12 0.00638 -0.02393 -0.01045 0.24868 29 A13 -0.02093 0.00980 -0.00045 0.36001 30 A14 -0.04717 0.06437 -0.00013 0.36030 31 A15 0.01389 -0.00954 -0.00003 0.36030 32 A16 -0.01981 0.03757 -0.00034 0.36033 33 A17 0.11223 0.11285 -0.00003 0.36058 34 A18 -0.11523 0.07563 -0.00004 0.36058 35 A19 0.08042 0.00485 -0.00037 0.36063 36 A20 0.07864 -0.05504 -0.00056 0.36159 37 A21 -0.16364 -0.10704 0.00003 0.36367 38 A22 -0.00828 0.05493 0.00477 0.36667 39 A23 0.01891 -0.03148 0.00101 0.39770 40 A24 -0.03087 -0.01822 0.00046 0.41460 41 A25 0.13343 -0.15400 0.00126 0.42850 42 A26 -0.02849 0.00481 0.00253 0.46102 43 A27 0.03665 -0.00527 0.000001000.00000 44 A28 -0.01971 0.03262 0.000001000.00000 45 A29 -0.04635 0.03861 0.000001000.00000 46 A30 -0.01642 0.01894 0.000001000.00000 47 D1 -0.01956 0.01099 0.000001000.00000 48 D2 0.00533 0.00352 0.000001000.00000 49 D3 0.09033 -0.05776 0.000001000.00000 50 D4 0.11522 -0.06524 0.000001000.00000 51 D5 -0.06387 0.09063 0.000001000.00000 52 D6 -0.03898 0.08316 0.000001000.00000 53 D7 0.00158 0.01803 0.000001000.00000 54 D8 0.00058 0.01754 0.000001000.00000 55 D9 0.01814 -0.00245 0.000001000.00000 56 D10 -0.01500 0.01837 0.000001000.00000 57 D11 -0.01600 0.01788 0.000001000.00000 58 D12 0.00155 -0.00211 0.000001000.00000 59 D13 0.00330 0.00222 0.000001000.00000 60 D14 0.00230 0.00173 0.000001000.00000 61 D15 0.01986 -0.01827 0.000001000.00000 62 D16 0.11613 -0.10487 0.000001000.00000 63 D17 0.18147 -0.14171 0.000001000.00000 64 D18 0.01102 -0.00116 0.000001000.00000 65 D19 0.08895 -0.09613 0.000001000.00000 66 D20 0.15429 -0.13298 0.000001000.00000 67 D21 -0.01616 0.00757 0.000001000.00000 68 D22 0.02143 0.02468 0.000001000.00000 69 D23 -0.16147 -0.10901 0.000001000.00000 70 D24 0.10075 -0.03423 0.000001000.00000 71 D25 0.01776 0.03437 0.000001000.00000 72 D26 -0.16514 -0.09932 0.000001000.00000 73 D27 0.09707 -0.02454 0.000001000.00000 74 D28 0.01192 0.05017 0.000001000.00000 75 D29 -0.17098 -0.08352 0.000001000.00000 76 D30 0.09123 -0.00874 0.000001000.00000 77 D31 -0.16181 0.13074 0.000001000.00000 78 D32 -0.04130 0.10352 0.000001000.00000 79 D33 0.04062 0.33258 0.000001000.00000 80 D34 0.16113 0.30535 0.000001000.00000 81 D35 -0.02570 0.02948 0.000001000.00000 82 D36 0.09481 0.00225 0.000001000.00000 83 D37 0.07561 -0.05559 0.000001000.00000 84 D38 0.11345 -0.12899 0.000001000.00000 85 D39 -0.03672 0.03554 0.000001000.00000 86 D40 -0.03774 -0.03041 0.000001000.00000 87 D41 0.00010 -0.10381 0.000001000.00000 88 D42 -0.15006 0.06072 0.000001000.00000 RFO step: Lambda0=1.270969356D-02 Lambda=-1.08977935D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.400 Iteration 1 RMS(Cart)= 0.03893752 RMS(Int)= 0.00112854 Iteration 2 RMS(Cart)= 0.00121112 RMS(Int)= 0.00056127 Iteration 3 RMS(Cart)= 0.00000072 RMS(Int)= 0.00056127 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67361 0.00229 0.00000 -0.02495 -0.02500 2.64861 R2 4.25881 -0.01922 0.00000 0.19739 0.19719 4.45600 R3 2.05185 -0.00014 0.00000 -0.00127 -0.00127 2.05058 R4 2.05525 -0.00019 0.00000 -0.00157 -0.00157 2.05369 R5 2.57100 0.00077 0.00000 0.01679 0.01678 2.58778 R6 2.05587 0.00289 0.00000 0.00193 0.00193 2.05779 R7 5.10793 0.00219 0.00000 -0.16900 -0.16881 4.93912 R8 2.05278 -0.00002 0.00000 -0.00014 -0.00014 2.05264 R9 2.05529 -0.00022 0.00000 -0.00105 -0.00105 2.05424 R10 2.58075 -0.00053 0.00000 0.01405 0.01411 2.59486 R11 2.05929 -0.00145 0.00000 -0.00157 -0.00157 2.05772 R12 2.06551 -0.00131 0.00000 -0.00278 -0.00278 2.06273 R13 2.67550 0.00279 0.00000 -0.02665 -0.02668 2.64882 R14 2.05593 0.00328 0.00000 0.00202 0.00202 2.05794 R15 2.05385 -0.00023 0.00000 -0.00104 -0.00104 2.05281 R16 2.05342 -0.00048 0.00000 -0.00157 -0.00157 2.05185 A1 1.79565 0.00241 0.00000 -0.02450 -0.02455 1.77109 A2 2.06588 -0.00052 0.00000 0.01596 0.01506 2.08093 A3 2.06265 0.00077 0.00000 0.01905 0.01764 2.08029 A4 1.74363 -0.00074 0.00000 -0.02034 -0.01999 1.72363 A5 1.67154 -0.00138 0.00000 -0.03702 -0.03674 1.63480 A6 2.01290 -0.00046 0.00000 0.01012 0.00876 2.02166 A7 2.22540 -0.00695 0.00000 -0.01107 -0.01148 2.21392 A8 2.01275 0.00309 0.00000 0.00670 0.00690 2.01965 A9 2.02497 0.00363 0.00000 0.00274 0.00291 2.02788 A10 1.60483 0.00070 0.00000 0.04249 0.04273 1.64755 A11 2.08134 0.00117 0.00000 0.00103 0.00114 2.08247 A12 2.12322 0.00020 0.00000 -0.00550 -0.00547 2.11775 A13 1.92550 -0.00309 0.00000 -0.01564 -0.01599 1.90951 A14 1.51671 -0.00313 0.00000 -0.01779 -0.01774 1.49897 A15 2.01649 0.00063 0.00000 -0.00016 -0.00041 2.01608 A16 1.66807 -0.00038 0.00000 0.03128 0.03089 1.69896 A17 2.14587 -0.00766 0.00000 -0.08522 -0.08555 2.06031 A18 1.40588 -0.00201 0.00000 0.04325 0.04357 1.44944 A19 2.13837 0.00221 0.00000 -0.00555 -0.00683 2.13154 A20 2.03309 0.00177 0.00000 0.00672 0.00556 2.03865 A21 1.93829 0.00258 0.00000 0.01372 0.01548 1.95377 A22 2.19028 -0.00803 0.00000 -0.00976 -0.00941 2.18086 A23 2.05225 0.00405 0.00000 -0.00016 -0.00039 2.05187 A24 2.02248 0.00368 0.00000 0.00750 0.00730 2.02978 A25 1.79366 0.00569 0.00000 -0.03802 -0.03796 1.75570 A26 1.65666 -0.00257 0.00000 -0.03414 -0.03379 1.62287 A27 1.77627 -0.00264 0.00000 -0.02061 -0.02005 1.75621 A28 2.05345 0.00001 0.00000 0.02012 0.01838 2.07183 A29 2.06364 -0.00024 0.00000 0.02397 0.02248 2.08613 A30 2.01535 -0.00017 0.00000 0.00856 0.00700 2.02235 D1 1.35107 -0.00030 0.00000 -0.02643 -0.02659 1.32448 D2 -1.56636 0.00035 0.00000 -0.01812 -0.01828 -1.58464 D3 -3.03139 0.00014 0.00000 -0.06022 -0.06061 -3.09200 D4 0.33436 0.00078 0.00000 -0.05191 -0.05229 0.28207 D5 -0.46166 -0.00040 0.00000 0.02561 0.02603 -0.43563 D6 2.90409 0.00025 0.00000 0.03393 0.03435 2.93843 D7 -0.00305 -0.00070 0.00000 -0.01179 -0.01162 -0.01467 D8 -2.09418 -0.00121 0.00000 -0.01362 -0.01382 -2.10800 D9 2.14150 0.00022 0.00000 -0.00880 -0.00875 2.13275 D10 -2.13797 -0.00069 0.00000 -0.01273 -0.01249 -2.15046 D11 2.05409 -0.00120 0.00000 -0.01456 -0.01469 2.03940 D12 0.00658 0.00023 0.00000 -0.00974 -0.00963 -0.00304 D13 2.10298 0.00028 0.00000 -0.00993 -0.00967 2.09331 D14 0.01185 -0.00024 0.00000 -0.01176 -0.01187 -0.00002 D15 -2.03565 0.00119 0.00000 -0.00694 -0.00681 -2.04246 D16 -1.24975 0.00289 0.00000 0.00831 0.00834 -1.24141 D17 3.03209 0.00576 0.00000 -0.00033 -0.00051 3.03158 D18 0.27848 -0.00036 0.00000 0.01352 0.01346 0.29194 D19 1.66634 0.00216 0.00000 0.00036 0.00041 1.66676 D20 -0.33500 0.00504 0.00000 -0.00828 -0.00843 -0.34344 D21 -3.08861 -0.00108 0.00000 0.00558 0.00553 -3.08308 D22 -0.01938 -0.00139 0.00000 -0.01834 -0.01863 -0.03801 D23 -2.37531 0.00186 0.00000 0.02483 0.02388 -2.35143 D24 2.00484 0.00041 0.00000 -0.01464 -0.01383 1.99101 D25 2.11474 -0.00063 0.00000 -0.00197 -0.00226 2.11248 D26 -0.24119 0.00262 0.00000 0.04120 0.04024 -0.20095 D27 -2.14423 0.00117 0.00000 0.00173 0.00254 -2.14169 D28 -2.14169 -0.00153 0.00000 -0.01090 -0.01096 -2.15265 D29 1.78556 0.00172 0.00000 0.03227 0.03154 1.81711 D30 -0.11748 0.00026 0.00000 -0.00720 -0.00616 -0.12364 D31 1.22993 -0.00291 0.00000 0.03554 0.03592 1.26584 D32 -1.69886 -0.00175 0.00000 0.04854 0.04889 -1.64997 D33 -2.69253 -0.01244 0.00000 -0.05845 -0.05854 -2.75107 D34 0.66187 -0.01129 0.00000 -0.04546 -0.04557 0.61630 D35 -0.20478 -0.00053 0.00000 -0.02831 -0.02848 -0.23326 D36 -3.13357 0.00062 0.00000 -0.01532 -0.01551 3.13411 D37 -1.28108 0.00038 0.00000 0.01092 0.01102 -1.27006 D38 0.50951 0.00069 0.00000 -0.04474 -0.04523 0.46428 D39 3.06393 -0.00005 0.00000 0.05050 0.05111 3.11503 D40 1.65093 -0.00068 0.00000 -0.00267 -0.00261 1.64832 D41 -2.84167 -0.00037 0.00000 -0.05833 -0.05886 -2.90053 D42 -0.28725 -0.00112 0.00000 0.03692 0.03748 -0.24977 Item Value Threshold Converged? Maximum Force 0.019221 0.000450 NO RMS Force 0.003579 0.000300 NO Maximum Displacement 0.174164 0.001800 NO RMS Displacement 0.039059 0.001200 NO Predicted change in Energy= 1.267946D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.823756 -0.172365 -1.802170 2 6 0 -1.655813 0.571880 -2.649644 3 6 0 -1.402317 0.922322 -3.948940 4 6 0 0.452757 2.656537 -3.330501 5 6 0 0.363133 2.530366 -1.966112 6 6 0 0.813438 1.425448 -1.230497 7 1 0 -1.169245 -0.419425 -0.803630 8 1 0 -2.483305 1.088105 -2.165339 9 1 0 -0.275307 3.235362 -1.435705 10 1 0 1.622825 0.824214 -1.634795 11 1 0 0.720541 1.428988 -0.148690 12 1 0 -0.102099 -0.858839 -2.236935 13 1 0 -2.178178 1.414818 -4.528023 14 1 0 -0.631227 0.422028 -4.529301 15 1 0 0.432223 3.626477 -3.824961 16 1 0 1.101619 1.948139 -3.848800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401582 0.000000 3 C 2.478244 1.369394 0.000000 4 C 3.459476 3.042274 2.613670 0.000000 5 C 2.956406 2.894654 3.103905 1.373138 0.000000 6 C 2.358012 2.973172 3.542970 2.460831 1.401695 7 H 1.085119 2.151093 3.427475 4.298547 3.521479 8 H 2.115368 1.088937 2.092188 3.526761 3.197189 9 H 3.470979 3.236291 3.596756 2.110774 1.089016 10 H 2.647063 3.441374 3.810037 2.757152 2.146521 11 H 2.771856 3.554780 4.382367 3.420893 2.154947 12 H 1.086764 2.152048 2.791785 3.723120 3.431689 13 H 3.432767 2.124081 1.086209 3.146068 3.777048 14 H 2.797788 2.146006 1.087057 2.757748 3.464647 15 H 4.483344 3.882246 3.270071 1.088897 2.159063 16 H 3.520271 3.306886 2.707771 1.091551 2.104487 6 7 8 9 10 6 C 0.000000 7 H 2.741679 0.000000 8 H 3.443289 2.419432 0.000000 9 H 2.122089 3.815247 3.165175 0.000000 10 H 1.086300 3.167511 4.148665 3.075089 0.000000 11 H 1.085794 2.723393 3.801014 2.431277 1.840755 12 H 2.658776 1.840176 3.076663 4.175458 2.484070 13 H 4.452365 4.272411 2.404604 4.061740 4.813233 14 H 3.738451 3.857218 3.076064 4.196649 3.690620 15 H 3.423609 5.297402 4.206897 2.522323 3.750606 16 H 2.685473 4.476075 4.052824 3.062008 2.537062 11 12 13 14 15 11 H 0.000000 12 H 3.204942 0.000000 13 H 5.251794 3.837800 0.000000 14 H 4.693720 2.678720 1.838122 0.000000 15 H 4.292675 4.788046 3.492839 3.448988 0.000000 16 H 3.755737 3.453429 3.391584 2.407250 1.807063 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 1.099628 1.283112 -0.201847 2 6 0 1.442574 0.070015 0.410702 3 6 0 1.396330 -1.176835 -0.153626 4 6 0 -1.214837 -1.288029 -0.180326 5 6 0 -1.448223 -0.078529 0.426427 6 6 0 -1.255643 1.172460 -0.175809 7 1 0 1.227589 2.209438 0.348634 8 1 0 1.560400 0.103741 1.492719 9 1 0 -1.599607 -0.076650 1.504868 10 1 0 -1.327742 1.247655 -1.257102 11 1 0 -1.492339 2.075440 0.378764 12 1 0 1.153445 1.364183 -1.284245 13 1 0 1.788087 -2.025745 0.399300 14 1 0 1.334841 -1.307858 -1.231006 15 1 0 -1.691652 -2.206887 0.157377 16 1 0 -1.072000 -1.276479 -1.262429 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3891683 3.1051500 2.0737990 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.4608016510 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.07D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\chair boat\boat qst2 opt+freq b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.000014 -0.002277 -0.003201 Ang= 0.45 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.532829247 A.U. after 14 cycles NFock= 14 Conv=0.40D-08 -V/T= 2.0104 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 0.012573929 0.010395403 0.001725174 2 6 -0.004401029 -0.000021612 0.003066528 3 6 -0.000985571 -0.005684343 -0.002498816 4 6 0.022898144 -0.003952413 -0.001825350 5 6 -0.002480774 0.005498851 0.002492741 6 6 -0.014046426 -0.012219994 -0.007148268 7 1 0.000559482 -0.000732863 0.000084928 8 1 -0.003202059 -0.000924463 0.000088011 9 1 0.002466354 0.004507938 0.001570718 10 1 -0.000970989 -0.001584650 0.000575558 11 1 0.000052983 -0.000750727 -0.000178926 12 1 0.001010039 0.000457185 0.001016620 13 1 0.003491997 0.005765887 0.000313498 14 1 0.000601356 0.000435948 0.000897215 15 1 -0.016148709 -0.001606451 0.000017204 16 1 -0.001418729 0.000416304 -0.000196835 ------------------------------------------------------------------- Cartesian Forces: Max 0.022898144 RMS 0.005917890 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012900752 RMS 0.002753802 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 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05041 -0.00651 0.00720 0.01806 0.02017 Eigenvalues --- 0.02515 0.03514 0.03922 0.05304 0.05577 Eigenvalues --- 0.05815 0.06284 0.06618 0.06829 0.07089 Eigenvalues --- 0.07646 0.07926 0.08106 0.08155 0.09251 Eigenvalues --- 0.09715 0.10803 0.14141 0.15498 0.15641 Eigenvalues --- 0.15812 0.19606 0.24933 0.36001 0.36030 Eigenvalues --- 0.36030 0.36033 0.36058 0.36058 0.36063 Eigenvalues --- 0.36159 0.36367 0.36664 0.39792 0.41466 Eigenvalues --- 0.42817 0.461561000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 D33 D34 R7 A25 1 0.65692 0.34247 0.31318 -0.25921 -0.14865 D38 D17 D31 D20 A17 1 -0.13405 -0.13068 0.12851 -0.12388 0.12110 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05895 -0.06853 -0.01995 -0.05041 2 R2 -0.49093 0.65692 -0.00976 -0.00651 3 R3 0.00533 -0.00180 -0.00008 0.00720 4 R4 0.00518 -0.00265 -0.00123 0.01806 5 R5 -0.05649 0.03707 -0.00014 0.02017 6 R6 0.00384 -0.01338 -0.00153 0.02515 7 R7 0.55263 -0.25921 0.00052 0.03514 8 R8 -0.00137 -0.00102 0.00106 0.03922 9 R9 -0.00058 -0.00077 0.00113 0.05304 10 R10 -0.08198 0.05182 0.00078 0.05577 11 R11 -0.00035 0.00841 0.00094 0.05815 12 R12 0.00069 0.01031 -0.00237 0.06284 13 R13 0.04656 -0.07998 -0.00436 0.06618 14 R14 0.00386 -0.01326 -0.00153 0.06829 15 R15 0.00503 -0.00133 -0.00019 0.07089 16 R16 0.00554 -0.00046 -0.00152 0.07646 17 A1 0.16398 -0.10656 0.00000 0.07926 18 A2 -0.03285 0.03457 -0.00225 0.08106 19 A3 -0.02089 0.01200 -0.00017 0.08155 20 A4 0.02069 -0.00832 -0.00323 0.09251 21 A5 -0.05091 -0.02079 0.00082 0.09715 22 A6 -0.01173 0.01825 -0.00400 0.10803 23 A7 -0.00257 0.02399 -0.00011 0.14141 24 A8 -0.01182 -0.00561 0.00151 0.15498 25 A9 0.00749 -0.01684 0.00014 0.15641 26 A10 -0.07548 0.04671 0.00152 0.15812 27 A11 0.03535 -0.01259 0.00036 0.19606 28 A12 0.01230 -0.02511 -0.00857 0.24933 29 A13 -0.01870 -0.00172 -0.00047 0.36001 30 A14 -0.06600 0.07208 -0.00004 0.36030 31 A15 0.01457 -0.00885 -0.00017 0.36030 32 A16 -0.00987 0.03689 -0.00021 0.36033 33 A17 0.10611 0.12110 0.00002 0.36058 34 A18 -0.00997 0.06711 0.00010 0.36058 35 A19 0.06611 0.02034 -0.00009 0.36063 36 A20 0.05272 -0.05800 -0.00053 0.36159 37 A21 -0.18049 -0.11167 0.00006 0.36367 38 A22 -0.01344 0.05013 0.00344 0.36664 39 A23 0.01106 -0.02855 0.00077 0.39792 40 A24 -0.00609 -0.01562 0.00010 0.41466 41 A25 0.13904 -0.14865 0.00301 0.42817 42 A26 -0.05698 0.00165 0.00201 0.46156 43 A27 0.04671 -0.00024 0.000001000.00000 44 A28 -0.00709 0.02585 0.000001000.00000 45 A29 -0.04374 0.03160 0.000001000.00000 46 A30 -0.01250 0.01459 0.000001000.00000 47 D1 -0.04639 0.01144 0.000001000.00000 48 D2 -0.01084 0.00599 0.000001000.00000 49 D3 0.07209 -0.05431 0.000001000.00000 50 D4 0.10765 -0.05976 0.000001000.00000 51 D5 -0.07903 0.09713 0.000001000.00000 52 D6 -0.04348 0.09168 0.000001000.00000 53 D7 0.00709 0.01989 0.000001000.00000 54 D8 0.00507 0.01778 0.000001000.00000 55 D9 0.02424 0.00242 0.000001000.00000 56 D10 -0.01587 0.01897 0.000001000.00000 57 D11 -0.01789 0.01687 0.000001000.00000 58 D12 0.00128 0.00150 0.000001000.00000 59 D13 0.00347 0.00582 0.000001000.00000 60 D14 0.00145 0.00371 0.000001000.00000 61 D15 0.02062 -0.01166 0.000001000.00000 62 D16 0.14370 -0.10646 0.000001000.00000 63 D17 0.20335 -0.13068 0.000001000.00000 64 D18 0.02123 0.00498 0.000001000.00000 65 D19 0.10577 -0.09967 0.000001000.00000 66 D20 0.16542 -0.12388 0.000001000.00000 67 D21 -0.01670 0.01178 0.000001000.00000 68 D22 0.01641 0.02487 0.000001000.00000 69 D23 -0.13256 -0.11329 0.000001000.00000 70 D24 0.06959 -0.03082 0.000001000.00000 71 D25 0.01397 0.03238 0.000001000.00000 72 D26 -0.13501 -0.10578 0.000001000.00000 73 D27 0.06715 -0.02331 0.000001000.00000 74 D28 0.00429 0.04849 0.000001000.00000 75 D29 -0.14468 -0.08967 0.000001000.00000 76 D30 0.05747 -0.00721 0.000001000.00000 77 D31 -0.16973 0.12851 0.000001000.00000 78 D32 -0.12357 0.09922 0.000001000.00000 79 D33 0.01212 0.34247 0.000001000.00000 80 D34 0.05827 0.31318 0.000001000.00000 81 D35 -0.15851 0.04011 0.000001000.00000 82 D36 -0.11235 0.01082 0.000001000.00000 83 D37 0.07950 -0.05613 0.000001000.00000 84 D38 0.09208 -0.13405 0.000001000.00000 85 D39 -0.05214 0.03019 0.000001000.00000 86 D40 0.03588 -0.02882 0.000001000.00000 87 D41 0.04846 -0.10673 0.000001000.00000 88 D42 -0.09576 0.05751 0.000001000.00000 RFO step: Lambda0=6.942085541D-03 Lambda=-1.39687456D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.422 Iteration 1 RMS(Cart)= 0.04210331 RMS(Int)= 0.00119662 Iteration 2 RMS(Cart)= 0.00130269 RMS(Int)= 0.00048320 Iteration 3 RMS(Cart)= 0.00000078 RMS(Int)= 0.00048320 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64861 0.00118 0.00000 -0.02502 -0.02500 2.62360 R2 4.45600 -0.01290 0.00000 0.17462 0.17444 4.63044 R3 2.05058 0.00007 0.00000 -0.00055 -0.00055 2.05003 R4 2.05369 -0.00002 0.00000 -0.00100 -0.00100 2.05268 R5 2.58778 0.00226 0.00000 0.02101 0.02105 2.60883 R6 2.05779 0.00203 0.00000 0.00196 0.00196 2.05975 R7 4.93912 -0.00148 0.00000 -0.18916 -0.18899 4.75013 R8 2.05264 -0.00005 0.00000 -0.00023 -0.00023 2.05241 R9 2.05424 -0.00025 0.00000 -0.00134 -0.00134 2.05290 R10 2.59486 0.00119 0.00000 0.01791 0.01792 2.61277 R11 2.05772 -0.00113 0.00000 -0.00196 -0.00196 2.05576 R12 2.06273 -0.00102 0.00000 -0.00311 -0.00311 2.05962 R13 2.64882 0.00174 0.00000 -0.02524 -0.02531 2.62350 R14 2.05794 0.00224 0.00000 0.00176 0.00176 2.05970 R15 2.05281 -0.00006 0.00000 -0.00056 -0.00056 2.05225 R16 2.05185 -0.00019 0.00000 -0.00088 -0.00088 2.05098 A1 1.77109 0.00119 0.00000 -0.02565 -0.02550 1.74560 A2 2.08093 -0.00023 0.00000 0.01442 0.01365 2.09458 A3 2.08029 0.00086 0.00000 0.01691 0.01531 2.09560 A4 1.72363 -0.00016 0.00000 -0.01209 -0.01178 1.71186 A5 1.63480 -0.00153 0.00000 -0.04160 -0.04142 1.59338 A6 2.02166 -0.00042 0.00000 0.00576 0.00458 2.02624 A7 2.21392 -0.00536 0.00000 -0.01281 -0.01319 2.20073 A8 2.01965 0.00249 0.00000 0.00818 0.00837 2.02802 A9 2.02788 0.00268 0.00000 0.00265 0.00279 2.03067 A10 1.64755 0.00136 0.00000 0.04608 0.04641 1.69396 A11 2.08247 0.00112 0.00000 0.00171 0.00212 2.08459 A12 2.11775 -0.00003 0.00000 -0.00612 -0.00627 2.11148 A13 1.90951 -0.00356 0.00000 -0.03079 -0.03118 1.87833 A14 1.49897 -0.00196 0.00000 -0.01049 -0.01040 1.48857 A15 2.01608 0.00043 0.00000 0.00109 0.00075 2.01683 A16 1.69896 -0.00022 0.00000 0.03180 0.03140 1.73037 A17 2.06031 -0.00675 0.00000 -0.09276 -0.09293 1.96738 A18 1.44944 -0.00128 0.00000 0.03665 0.03680 1.48624 A19 2.13154 0.00161 0.00000 -0.00178 -0.00285 2.12869 A20 2.03865 0.00148 0.00000 0.00616 0.00516 2.04380 A21 1.95377 0.00204 0.00000 0.01586 0.01708 1.97085 A22 2.18086 -0.00619 0.00000 -0.01228 -0.01195 2.16891 A23 2.05187 0.00310 0.00000 0.00124 0.00102 2.05289 A24 2.02978 0.00282 0.00000 0.00861 0.00842 2.03820 A25 1.75570 0.00427 0.00000 -0.03160 -0.03158 1.72412 A26 1.62287 -0.00255 0.00000 -0.03852 -0.03831 1.58457 A27 1.75621 -0.00188 0.00000 -0.01435 -0.01384 1.74237 A28 2.07183 0.00023 0.00000 0.01537 0.01379 2.08561 A29 2.08613 -0.00014 0.00000 0.01955 0.01842 2.10455 A30 2.02235 -0.00010 0.00000 0.00499 0.00369 2.02604 D1 1.32448 -0.00067 0.00000 -0.03122 -0.03142 1.29305 D2 -1.58464 -0.00014 0.00000 -0.02144 -0.02166 -1.60630 D3 -3.09200 -0.00018 0.00000 -0.05690 -0.05718 3.13400 D4 0.28207 0.00035 0.00000 -0.04712 -0.04742 0.23465 D5 -0.43563 0.00015 0.00000 0.02847 0.02879 -0.40684 D6 2.93843 0.00068 0.00000 0.03824 0.03855 2.97699 D7 -0.01467 -0.00059 0.00000 -0.00889 -0.00872 -0.02339 D8 -2.10800 -0.00091 0.00000 -0.00997 -0.01025 -2.11824 D9 2.13275 0.00009 0.00000 -0.00375 -0.00387 2.12888 D10 -2.15046 -0.00066 0.00000 -0.01221 -0.01188 -2.16234 D11 2.03940 -0.00098 0.00000 -0.01328 -0.01341 2.02600 D12 -0.00304 0.00002 0.00000 -0.00707 -0.00703 -0.01007 D13 2.09331 0.00012 0.00000 -0.00776 -0.00733 2.08598 D14 -0.00002 -0.00021 0.00000 -0.00883 -0.00885 -0.00887 D15 -2.04246 0.00079 0.00000 -0.00262 -0.00247 -2.04493 D16 -1.24141 0.00182 0.00000 0.00931 0.00928 -1.23213 D17 3.03158 0.00480 0.00000 0.01537 0.01511 3.04669 D18 0.29194 0.00034 0.00000 0.02463 0.02451 0.31645 D19 1.66676 0.00126 0.00000 0.00012 0.00014 1.66690 D20 -0.34344 0.00424 0.00000 0.00617 0.00597 -0.33746 D21 -3.08308 -0.00021 0.00000 0.01543 0.01537 -3.06770 D22 -0.03801 -0.00120 0.00000 -0.01787 -0.01804 -0.05605 D23 -2.35143 0.00135 0.00000 0.01930 0.01867 -2.33276 D24 1.99101 0.00021 0.00000 -0.01089 -0.01012 1.98089 D25 2.11248 -0.00047 0.00000 -0.00419 -0.00463 2.10785 D26 -0.20095 0.00208 0.00000 0.03299 0.03209 -0.16886 D27 -2.14169 0.00094 0.00000 0.00280 0.00329 -2.13840 D28 -2.15265 -0.00103 0.00000 -0.00951 -0.00962 -2.16227 D29 1.81711 0.00152 0.00000 0.02766 0.02710 1.84420 D30 -0.12364 0.00038 0.00000 -0.00252 -0.00169 -0.12533 D31 1.26584 -0.00212 0.00000 0.02858 0.02887 1.29472 D32 -1.64997 -0.00113 0.00000 0.04044 0.04073 -1.60924 D33 -2.75107 -0.01044 0.00000 -0.07018 -0.07029 -2.82136 D34 0.61630 -0.00945 0.00000 -0.05832 -0.05843 0.55787 D35 -0.23326 -0.00071 0.00000 -0.02901 -0.02909 -0.26235 D36 3.13411 0.00028 0.00000 -0.01715 -0.01723 3.11688 D37 -1.27006 0.00057 0.00000 0.01480 0.01498 -1.25508 D38 0.46428 0.00014 0.00000 -0.04464 -0.04494 0.41934 D39 3.11503 0.00009 0.00000 0.04550 0.04596 -3.12219 D40 1.64832 -0.00035 0.00000 0.00226 0.00238 1.65070 D41 -2.90053 -0.00078 0.00000 -0.05717 -0.05754 -2.95807 D42 -0.24977 -0.00084 0.00000 0.03296 0.03336 -0.21641 Item Value Threshold Converged? Maximum Force 0.012901 0.000450 NO RMS Force 0.002754 0.000300 NO Maximum Displacement 0.192641 0.001800 NO RMS Displacement 0.042265 0.001200 NO Predicted change in Energy=-1.441500D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.856681 -0.200354 -1.815697 2 6 0 -1.664559 0.569062 -2.642044 3 6 0 -1.367562 0.963872 -3.931147 4 6 0 0.436851 2.611577 -3.341515 5 6 0 0.367894 2.528971 -1.963089 6 6 0 0.845338 1.458400 -1.219248 7 1 0 -1.186456 -0.448066 -0.812334 8 1 0 -2.499276 1.078224 -2.160334 9 1 0 -0.282482 3.234726 -1.446456 10 1 0 1.626769 0.826960 -1.631620 11 1 0 0.743786 1.447801 -0.138731 12 1 0 -0.103780 -0.854305 -2.246270 13 1 0 -2.116972 1.491526 -4.513859 14 1 0 -0.595613 0.460447 -4.506306 15 1 0 0.330282 3.557671 -3.867815 16 1 0 1.107752 1.917542 -3.847579 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388350 0.000000 3 C 2.468107 1.380532 0.000000 4 C 3.450840 3.012814 2.513663 0.000000 5 C 2.995083 2.903978 3.055257 1.382620 0.000000 6 C 2.450323 3.019082 3.534951 2.449632 1.388299 7 H 1.084828 2.147317 3.428318 4.288741 3.550069 8 H 2.109895 1.089975 2.104670 3.516703 3.219354 9 H 3.502258 3.231924 3.536646 2.120613 1.089949 10 H 2.693841 3.452579 3.777907 2.743082 2.142773 11 H 2.844314 3.583139 4.367425 3.421463 2.153719 12 H 1.086234 2.149102 2.782395 3.674804 3.427714 13 H 3.425036 2.135254 1.086088 3.025048 3.709081 14 H 2.782838 2.151723 1.086346 2.655199 3.416883 15 H 4.443289 3.796536 3.100721 1.087861 2.165092 16 H 3.531717 3.310200 2.653987 1.089906 2.114838 6 7 8 9 10 6 C 0.000000 7 H 2.815738 0.000000 8 H 3.495229 2.422842 0.000000 9 H 2.116350 3.844768 3.174004 0.000000 10 H 1.086002 3.195490 4.167364 3.078450 0.000000 11 H 1.085330 2.788169 3.839391 2.440588 1.842232 12 H 2.702629 1.842115 3.079035 4.170349 2.489829 13 H 4.430671 4.281258 2.419929 3.976564 4.771220 14 H 3.725185 3.849665 3.083694 4.142144 3.652004 15 H 3.418645 5.261406 4.131531 2.518482 3.760083 16 H 2.681007 4.480202 4.069632 3.071338 2.523732 11 12 13 14 15 11 H 0.000000 12 H 3.234158 0.000000 13 H 5.227580 3.833774 0.000000 14 H 4.673817 2.660496 1.837856 0.000000 15 H 4.304487 4.720524 3.267320 3.295109 0.000000 16 H 3.756153 3.422739 3.320281 2.336344 1.815183 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 1.144613 1.279840 -0.208819 2 6 0 1.452176 0.076024 0.410657 3 6 0 1.340692 -1.179805 -0.151779 4 6 0 -1.170715 -1.278915 -0.190703 5 6 0 -1.447726 -0.076232 0.432561 6 6 0 -1.302771 1.167049 -0.167949 7 1 0 1.263295 2.213521 0.330631 8 1 0 1.586593 0.111734 1.491722 9 1 0 -1.581129 -0.086588 1.514266 10 1 0 -1.339441 1.245542 -1.250490 11 1 0 -1.520954 2.075694 0.384050 12 1 0 1.147813 1.350556 -1.292744 13 1 0 1.695357 -2.045311 0.400216 14 1 0 1.273063 -1.306216 -1.228624 15 1 0 -1.559790 -2.223884 0.182252 16 1 0 -1.062415 -1.262818 -1.275095 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3961972 3.1180538 2.0839251 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.6959080535 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.05D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\chair boat\boat qst2 opt+freq b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000152 -0.001643 0.000254 Ang= 0.19 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.534234509 A.U. after 13 cycles NFock= 13 Conv=0.51D-08 -V/T= 2.0104 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 0.006991491 0.005464285 0.001113049 2 6 -0.003363310 -0.000296231 0.003047244 3 6 0.003845736 0.000828033 -0.001309537 4 6 0.012184343 -0.005129065 -0.003952394 5 6 -0.001896468 0.003732805 0.002726058 6 6 -0.008173776 -0.007493246 -0.004155753 7 1 0.000366012 -0.000691152 0.000183792 8 1 -0.002257817 -0.000965906 -0.000353528 9 1 0.002162526 0.003368046 0.000717581 10 1 -0.001013911 -0.001578958 0.000281442 11 1 -0.000081840 -0.000285673 0.000013849 12 1 0.001200862 0.000736775 0.000678028 13 1 0.002901119 0.004322685 0.000317733 14 1 -0.000662840 -0.001014322 0.000377472 15 1 -0.011990345 -0.001983279 0.000420572 16 1 -0.000211783 0.000985204 -0.000105608 ------------------------------------------------------------------- Cartesian Forces: Max 0.012184343 RMS 0.003765581 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007720195 RMS 0.002011760 Search for a saddle point. Step number 13 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05320 -0.00263 0.00728 0.01810 0.02022 Eigenvalues --- 0.02534 0.03603 0.04059 0.05269 0.05616 Eigenvalues --- 0.05830 0.06167 0.06615 0.06752 0.07118 Eigenvalues --- 0.07695 0.07942 0.08121 0.08265 0.09131 Eigenvalues --- 0.09631 0.10680 0.14094 0.15493 0.15592 Eigenvalues --- 0.15863 0.19580 0.24962 0.36001 0.36030 Eigenvalues --- 0.36030 0.36033 0.36058 0.36058 0.36063 Eigenvalues --- 0.36159 0.36367 0.36665 0.39800 0.41467 Eigenvalues --- 0.42780 0.462001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 D33 R7 D34 A25 1 0.65861 0.32743 -0.30159 0.29998 -0.14852 D38 D31 D17 D20 D41 1 -0.13666 0.12753 -0.11949 -0.11573 -0.11143 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05588 -0.07016 -0.01056 -0.05320 2 R2 -0.48271 0.65861 -0.01190 -0.00263 3 R3 0.00568 -0.00127 -0.00032 0.00728 4 R4 0.00549 -0.00227 -0.00095 0.01810 5 R5 -0.05935 0.04213 -0.00006 0.02022 6 R6 0.00483 -0.01356 -0.00133 0.02534 7 R7 0.55136 -0.30159 0.00047 0.03603 8 R8 -0.00125 -0.00115 0.00064 0.04059 9 R9 -0.00062 -0.00100 0.00138 0.05269 10 R10 -0.08153 0.05616 0.00086 0.05616 11 R11 -0.00044 0.00809 0.00105 0.05830 12 R12 0.00055 0.00970 -0.00095 0.06167 13 R13 0.04410 -0.08065 -0.00390 0.06615 14 R14 0.00482 -0.01357 -0.00041 0.06752 15 R15 0.00540 -0.00097 -0.00045 0.07118 16 R16 0.00587 -0.00006 0.00115 0.07695 17 A1 0.17143 -0.11088 0.00088 0.07942 18 A2 -0.02902 0.03150 -0.00106 0.08121 19 A3 -0.01070 0.00916 0.00041 0.08265 20 A4 0.01647 -0.00231 -0.00273 0.09131 21 A5 -0.06681 -0.02649 -0.00061 0.09631 22 A6 -0.00965 0.01424 -0.00266 0.10680 23 A7 -0.00158 0.02301 -0.00020 0.14094 24 A8 -0.01341 -0.00479 0.00038 0.15493 25 A9 0.00622 -0.01722 0.00007 0.15592 26 A10 -0.06621 0.05472 0.00027 0.15863 27 A11 0.03685 -0.01259 -0.00078 0.19580 28 A12 0.01585 -0.02744 -0.00618 0.24962 29 A13 -0.02287 -0.01225 -0.00040 0.36001 30 A14 -0.08146 0.07889 0.00004 0.36030 31 A15 0.01462 -0.00916 -0.00021 0.36030 32 A16 -0.00238 0.04236 -0.00004 0.36033 33 A17 0.08459 0.10964 0.00005 0.36058 34 A18 -0.02004 0.06938 0.00020 0.36058 35 A19 0.06829 0.02815 0.00011 0.36063 36 A20 0.05199 -0.05637 -0.00042 0.36159 37 A21 -0.16436 -0.10674 0.00002 0.36367 38 A22 -0.01486 0.04735 0.00199 0.36665 39 A23 0.01131 -0.02840 0.00068 0.39800 40 A24 -0.00692 -0.01302 0.00030 0.41467 41 A25 0.14518 -0.14852 0.00317 0.42780 42 A26 -0.07052 -0.00497 0.00266 0.46200 43 A27 0.04074 0.00490 0.000001000.00000 44 A28 -0.00088 0.02110 0.000001000.00000 45 A29 -0.03610 0.02748 0.000001000.00000 46 A30 -0.00988 0.01071 0.000001000.00000 47 D1 -0.06285 0.00471 0.000001000.00000 48 D2 -0.01953 0.00248 0.000001000.00000 49 D3 0.05816 -0.05914 0.000001000.00000 50 D4 0.10148 -0.06137 0.000001000.00000 51 D5 -0.08512 0.10100 0.000001000.00000 52 D6 -0.04180 0.09877 0.000001000.00000 53 D7 0.00322 0.01799 0.000001000.00000 54 D8 0.00199 0.01308 0.000001000.00000 55 D9 0.02205 0.00265 0.000001000.00000 56 D10 -0.01935 0.01667 0.000001000.00000 57 D11 -0.02058 0.01176 0.000001000.00000 58 D12 -0.00052 0.00133 0.000001000.00000 59 D13 0.00022 0.00695 0.000001000.00000 60 D14 -0.00101 0.00204 0.000001000.00000 61 D15 0.01905 -0.00839 0.000001000.00000 62 D16 0.16540 -0.10222 0.000001000.00000 63 D17 0.22350 -0.11949 0.000001000.00000 64 D18 0.03214 0.01988 0.000001000.00000 65 D19 0.11963 -0.09846 0.000001000.00000 66 D20 0.17773 -0.11573 0.000001000.00000 67 D21 -0.01363 0.02364 0.000001000.00000 68 D22 0.00666 0.02147 0.000001000.00000 69 D23 -0.12339 -0.10444 0.000001000.00000 70 D24 0.05659 -0.02668 0.000001000.00000 71 D25 0.00838 0.02856 0.000001000.00000 72 D26 -0.12166 -0.09735 0.000001000.00000 73 D27 0.05832 -0.01959 0.000001000.00000 74 D28 -0.00305 0.04285 0.000001000.00000 75 D29 -0.13310 -0.08306 0.000001000.00000 76 D30 0.04688 -0.00530 0.000001000.00000 77 D31 -0.17791 0.12753 0.000001000.00000 78 D32 -0.12443 0.10008 0.000001000.00000 79 D33 -0.02517 0.32743 0.000001000.00000 80 D34 0.02830 0.29998 0.000001000.00000 81 D35 -0.16198 0.03595 0.000001000.00000 82 D36 -0.10850 0.00851 0.000001000.00000 83 D37 0.09139 -0.04852 0.000001000.00000 84 D38 0.09368 -0.13666 0.000001000.00000 85 D39 -0.04215 0.03493 0.000001000.00000 86 D40 0.04060 -0.02328 0.000001000.00000 87 D41 0.04290 -0.11143 0.000001000.00000 88 D42 -0.09294 0.06017 0.000001000.00000 RFO step: Lambda0=2.018685595D-03 Lambda=-1.36102799D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.373 Iteration 1 RMS(Cart)= 0.04600606 RMS(Int)= 0.00276729 Iteration 2 RMS(Cart)= 0.00371104 RMS(Int)= 0.00044870 Iteration 3 RMS(Cart)= 0.00000400 RMS(Int)= 0.00044868 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00044868 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62360 0.00107 0.00000 -0.02007 -0.02003 2.60358 R2 4.63044 -0.00733 0.00000 0.11116 0.11102 4.74146 R3 2.05003 0.00022 0.00000 0.00021 0.00021 2.05024 R4 2.05268 0.00012 0.00000 -0.00026 -0.00026 2.05242 R5 2.60883 0.00276 0.00000 0.02187 0.02188 2.63070 R6 2.05975 0.00112 0.00000 0.00214 0.00214 2.06189 R7 4.75013 -0.00558 0.00000 -0.22136 -0.22123 4.52891 R8 2.05241 -0.00007 0.00000 -0.00026 -0.00026 2.05215 R9 2.05290 -0.00020 0.00000 -0.00138 -0.00138 2.05152 R10 2.61277 0.00197 0.00000 0.01744 0.01749 2.63026 R11 2.05576 -0.00075 0.00000 -0.00254 -0.00254 2.05322 R12 2.05962 -0.00071 0.00000 -0.00437 -0.00437 2.05525 R13 2.62350 0.00160 0.00000 -0.01887 -0.01896 2.60455 R14 2.05970 0.00123 0.00000 0.00161 0.00161 2.06131 R15 2.05225 0.00008 0.00000 0.00006 0.00006 2.05231 R16 2.05098 0.00003 0.00000 -0.00026 -0.00026 2.05072 A1 1.74560 0.00004 0.00000 -0.01784 -0.01757 1.72803 A2 2.09458 -0.00005 0.00000 0.01033 0.00997 2.10455 A3 2.09560 0.00070 0.00000 0.01293 0.01169 2.10729 A4 1.71186 0.00042 0.00000 -0.00198 -0.00186 1.71000 A5 1.59338 -0.00131 0.00000 -0.04355 -0.04349 1.54989 A6 2.02624 -0.00033 0.00000 0.00097 0.00027 2.02651 A7 2.20073 -0.00346 0.00000 -0.01387 -0.01434 2.18639 A8 2.02802 0.00169 0.00000 0.00912 0.00936 2.03738 A9 2.03067 0.00164 0.00000 0.00246 0.00264 2.03332 A10 1.69396 0.00165 0.00000 0.04997 0.05039 1.74436 A11 2.08459 0.00089 0.00000 0.00185 0.00243 2.08703 A12 2.11148 -0.00025 0.00000 -0.00647 -0.00685 2.10463 A13 1.87833 -0.00341 0.00000 -0.03858 -0.03899 1.83934 A14 1.48857 -0.00037 0.00000 -0.00504 -0.00495 1.48362 A15 2.01683 0.00012 0.00000 0.00061 0.00029 2.01713 A16 1.73037 0.00016 0.00000 0.03633 0.03587 1.76624 A17 1.96738 -0.00534 0.00000 -0.11594 -0.11639 1.85099 A18 1.48624 -0.00029 0.00000 0.03562 0.03536 1.52160 A19 2.12869 0.00081 0.00000 -0.00903 -0.01076 2.11793 A20 2.04380 0.00103 0.00000 0.01090 0.00970 2.05350 A21 1.97085 0.00139 0.00000 0.02891 0.03003 2.00088 A22 2.16891 -0.00402 0.00000 -0.01294 -0.01241 2.15650 A23 2.05289 0.00187 0.00000 0.00032 0.00001 2.05290 A24 2.03820 0.00195 0.00000 0.00941 0.00907 2.04727 A25 1.72412 0.00254 0.00000 -0.01948 -0.01946 1.70466 A26 1.58457 -0.00214 0.00000 -0.04054 -0.04037 1.54420 A27 1.74237 -0.00092 0.00000 -0.00568 -0.00546 1.73691 A28 2.08561 0.00035 0.00000 0.01063 0.00959 2.09521 A29 2.10455 -0.00013 0.00000 0.01367 0.01307 2.11762 A30 2.02604 -0.00007 0.00000 0.00076 -0.00003 2.02601 D1 1.29305 -0.00078 0.00000 -0.04162 -0.04175 1.25130 D2 -1.60630 -0.00043 0.00000 -0.03085 -0.03103 -1.63733 D3 3.13400 -0.00026 0.00000 -0.05202 -0.05211 3.08189 D4 0.23465 0.00009 0.00000 -0.04125 -0.04139 0.19326 D5 -0.40684 0.00057 0.00000 0.01745 0.01763 -0.38921 D6 2.97699 0.00092 0.00000 0.02822 0.02835 3.00534 D7 -0.02339 -0.00041 0.00000 -0.01003 -0.00983 -0.03323 D8 -2.11824 -0.00063 0.00000 -0.01123 -0.01148 -2.12972 D9 2.12888 -0.00003 0.00000 -0.00328 -0.00346 2.12541 D10 -2.16234 -0.00049 0.00000 -0.01530 -0.01494 -2.17728 D11 2.02600 -0.00071 0.00000 -0.01650 -0.01658 2.00941 D12 -0.01007 -0.00012 0.00000 -0.00856 -0.00857 -0.01864 D13 2.08598 0.00002 0.00000 -0.00868 -0.00821 2.07777 D14 -0.00887 -0.00020 0.00000 -0.00989 -0.00986 -0.01873 D15 -2.04493 0.00040 0.00000 -0.00194 -0.00184 -2.04678 D16 -1.23213 0.00073 0.00000 0.02201 0.02196 -1.21018 D17 3.04669 0.00339 0.00000 0.03422 0.03389 3.08058 D18 0.31645 0.00125 0.00000 0.04526 0.04511 0.36156 D19 1.66690 0.00038 0.00000 0.01203 0.01208 1.67898 D20 -0.33746 0.00305 0.00000 0.02425 0.02401 -0.31345 D21 -3.06770 0.00091 0.00000 0.03528 0.03524 -3.03246 D22 -0.05605 -0.00086 0.00000 -0.01870 -0.01879 -0.07483 D23 -2.33276 0.00107 0.00000 0.03329 0.03254 -2.30022 D24 1.98089 0.00013 0.00000 -0.00326 -0.00241 1.97848 D25 2.10785 -0.00035 0.00000 -0.00735 -0.00780 2.10005 D26 -0.16886 0.00159 0.00000 0.04464 0.04353 -0.12533 D27 -2.13840 0.00065 0.00000 0.00808 0.00858 -2.12982 D28 -2.16227 -0.00054 0.00000 -0.01058 -0.01071 -2.17298 D29 1.84420 0.00140 0.00000 0.04142 0.04062 1.88483 D30 -0.12533 0.00046 0.00000 0.00486 0.00567 -0.11966 D31 1.29472 -0.00125 0.00000 0.01083 0.01102 1.30574 D32 -1.60924 -0.00055 0.00000 0.02567 0.02582 -1.58342 D33 -2.82136 -0.00772 0.00000 -0.11769 -0.11775 -2.93911 D34 0.55787 -0.00702 0.00000 -0.10285 -0.10295 0.45492 D35 -0.26235 -0.00116 0.00000 -0.04975 -0.04988 -0.31223 D36 3.11688 -0.00047 0.00000 -0.03490 -0.03508 3.08180 D37 -1.25508 0.00071 0.00000 0.03089 0.03093 -1.22415 D38 0.41934 -0.00023 0.00000 -0.02561 -0.02578 0.39356 D39 -3.12219 0.00019 0.00000 0.04605 0.04626 -3.07593 D40 1.65070 0.00002 0.00000 0.01507 0.01506 1.66576 D41 -2.95807 -0.00092 0.00000 -0.04143 -0.04165 -2.99972 D42 -0.21641 -0.00051 0.00000 0.03023 0.03039 -0.18602 Item Value Threshold Converged? Maximum Force 0.007720 0.000450 NO RMS Force 0.002012 0.000300 NO Maximum Displacement 0.252762 0.001800 NO RMS Displacement 0.048578 0.001200 NO Predicted change in Energy=-4.224015D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.878846 -0.216752 -1.825512 2 6 0 -1.668352 0.569185 -2.636183 3 6 0 -1.323061 1.010897 -3.910402 4 6 0 0.417833 2.560986 -3.353468 5 6 0 0.375727 2.526488 -1.962658 6 6 0 0.864858 1.479635 -1.211344 7 1 0 -1.200776 -0.472045 -0.821382 8 1 0 -2.518418 1.063437 -2.163301 9 1 0 -0.272837 3.244052 -1.458364 10 1 0 1.616240 0.815530 -1.628307 11 1 0 0.759371 1.462483 -0.131423 12 1 0 -0.093835 -0.837118 -2.248013 13 1 0 -2.040788 1.580792 -4.492961 14 1 0 -0.554982 0.500090 -4.482846 15 1 0 0.196526 3.471625 -3.903267 16 1 0 1.106633 1.884769 -3.854612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377753 0.000000 3 C 2.459921 1.392109 0.000000 4 C 3.425179 2.972194 2.396594 0.000000 5 C 3.019623 2.909111 2.996098 1.391876 0.000000 6 C 2.509071 3.045692 3.505941 2.440871 1.378268 7 H 1.084938 2.143896 3.428718 4.269734 3.574782 8 H 2.107411 1.091107 2.117545 3.504386 3.249131 9 H 3.532592 3.238770 3.478857 2.129560 1.090801 10 H 2.707388 3.444567 3.726341 2.731113 2.139636 11 H 2.893704 3.600783 4.338333 3.421247 2.152373 12 H 1.086095 2.146501 2.773029 3.609840 3.408189 13 H 3.420023 2.147017 1.085950 2.881674 3.624407 14 H 2.771312 2.157436 1.085616 2.543453 3.365093 15 H 4.367792 3.675245 2.892124 1.086517 2.165955 16 H 3.532105 3.303918 2.582669 1.087594 2.127327 6 7 8 9 10 6 C 0.000000 7 H 2.868444 0.000000 8 H 3.539209 2.427886 0.000000 9 H 2.113891 3.882808 3.208529 0.000000 10 H 1.086034 3.200712 4.176491 3.081430 0.000000 11 H 1.085195 2.839123 3.877070 2.449533 1.842127 12 H 2.713138 1.842247 3.081864 4.160713 2.457567 13 H 4.384293 4.289551 2.433743 3.885984 4.708049 14 H 3.698402 3.842969 3.090749 4.093461 3.600291 15 H 3.414841 5.196441 4.024646 2.499929 3.774371 16 H 2.685043 4.480981 4.083640 3.081005 2.521786 11 12 13 14 15 11 H 0.000000 12 H 3.239765 0.000000 13 H 5.184390 3.831019 0.000000 14 H 4.646353 2.644855 1.837291 0.000000 15 H 4.310481 4.624871 2.988070 3.119406 0.000000 16 H 3.763117 3.380969 3.225857 2.252327 1.829965 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 1.172358 1.277464 -0.213277 2 6 0 1.457482 0.082322 0.410054 3 6 0 1.277085 -1.179407 -0.149826 4 6 0 -1.117200 -1.270020 -0.203231 5 6 0 -1.447117 -0.077747 0.434702 6 6 0 -1.333415 1.160855 -0.159065 7 1 0 1.290779 2.217616 0.315100 8 1 0 1.620196 0.117727 1.488379 9 1 0 -1.580579 -0.103360 1.517004 10 1 0 -1.331914 1.246820 -1.241690 11 1 0 -1.543577 2.072031 0.391606 12 1 0 1.123246 1.340784 -1.296412 13 1 0 1.586504 -2.060807 0.403963 14 1 0 1.211113 -1.301686 -1.226514 15 1 0 -1.390987 -2.232346 0.220427 16 1 0 -1.039942 -1.257579 -1.288006 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4104133 3.1642925 2.1092335 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.4262140564 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.04D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\chair boat\boat qst2 opt+freq b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000212 -0.001198 -0.000449 Ang= -0.15 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.538164725 A.U. after 13 cycles NFock= 13 Conv=0.88D-08 -V/T= 2.0104 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 0.002904857 0.001589440 0.001113692 2 6 -0.002874077 -0.000491195 0.002359935 3 6 0.009243214 0.006825531 0.000680339 4 6 -0.000948293 -0.006370032 -0.004901136 5 6 -0.000885527 0.001838030 0.003021069 6 6 -0.003466924 -0.003709561 -0.001676089 7 1 -0.000036400 -0.000849230 0.000054953 8 1 -0.000977575 -0.000835686 -0.000557833 9 1 0.001674090 0.001888142 -0.000015844 10 1 -0.000932048 -0.001251533 0.000133532 11 1 0.000079320 0.000303915 0.000154419 12 1 0.001023743 0.000940413 0.000302195 13 1 0.001894650 0.002365842 0.000045310 14 1 -0.002297105 -0.002695435 -0.000457279 15 1 -0.005735566 -0.001642814 0.000187765 16 1 0.001333642 0.002094172 -0.000445027 ------------------------------------------------------------------- Cartesian Forces: Max 0.009243214 RMS 0.002676017 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008695439 RMS 0.001500492 Search for a saddle point. Step number 14 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05807 0.00657 0.00742 0.01804 0.02029 Eigenvalues --- 0.02554 0.03692 0.04276 0.05128 0.05777 Eigenvalues --- 0.05863 0.06055 0.06587 0.06633 0.07081 Eigenvalues --- 0.07779 0.08051 0.08131 0.08424 0.09075 Eigenvalues --- 0.09645 0.10560 0.14140 0.15481 0.15530 Eigenvalues --- 0.15996 0.19630 0.24923 0.36001 0.36030 Eigenvalues --- 0.36030 0.36033 0.36058 0.36058 0.36063 Eigenvalues --- 0.36159 0.36367 0.36671 0.39782 0.41460 Eigenvalues --- 0.42728 0.462311000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 D33 D34 A25 1 0.67417 -0.40267 0.25490 0.23591 -0.15061 D38 D31 D41 A1 D6 1 -0.13935 0.12558 -0.12309 -0.11477 0.10688 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05259 -0.07602 0.00006 -0.05807 2 R2 -0.47714 0.67417 -0.01080 0.00657 3 R3 0.00611 -0.00099 -0.00291 0.00742 4 R4 0.00584 -0.00231 -0.00081 0.01804 5 R5 -0.06037 0.05080 -0.00015 0.02029 6 R6 0.00585 -0.01302 -0.00126 0.02554 7 R7 0.52956 -0.40267 0.00042 0.03692 8 R8 -0.00118 -0.00116 0.00054 0.04276 9 R9 -0.00077 -0.00151 0.00098 0.05128 10 R10 -0.07977 0.06272 0.00180 0.05777 11 R11 -0.00081 0.00698 0.00017 0.05863 12 R12 -0.00009 0.00758 0.00012 0.06055 13 R13 0.04169 -0.08543 -0.00277 0.06587 14 R14 0.00572 -0.01331 -0.00126 0.06633 15 R15 0.00581 -0.00087 -0.00070 0.07081 16 R16 0.00622 0.00000 0.00103 0.07779 17 A1 0.17699 -0.11477 -0.00085 0.08051 18 A2 -0.02671 0.03137 -0.00037 0.08131 19 A3 -0.00120 0.00894 0.00085 0.08424 20 A4 0.01416 0.00089 -0.00261 0.09075 21 A5 -0.08313 -0.04432 0.00002 0.09645 22 A6 -0.00900 0.01076 0.00149 0.10560 23 A7 -0.00252 0.01794 0.00035 0.14140 24 A8 -0.01383 -0.00186 -0.00009 0.15481 25 A9 0.00556 -0.01638 0.00005 0.15530 26 A10 -0.05436 0.07774 -0.00128 0.15996 27 A11 0.03864 -0.01223 -0.00203 0.19630 28 A12 0.01977 -0.03165 -0.00411 0.24923 29 A13 -0.03047 -0.02916 -0.00027 0.36001 30 A14 -0.09440 0.07942 0.00003 0.36030 31 A15 0.01368 -0.00963 -0.00013 0.36030 32 A16 0.00673 0.05720 -0.00003 0.36033 33 A17 0.05657 0.05447 0.00008 0.36058 34 A18 -0.02346 0.08590 0.00019 0.36058 35 A19 0.06782 0.02753 0.00017 0.36063 36 A20 0.05306 -0.04709 -0.00022 0.36159 37 A21 -0.14845 -0.08410 -0.00007 0.36367 38 A22 -0.01775 0.04242 0.00062 0.36671 39 A23 0.01168 -0.02885 0.00040 0.39782 40 A24 -0.00680 -0.00910 0.00067 0.41460 41 A25 0.15049 -0.15061 0.00323 0.42728 42 A26 -0.08436 -0.02262 0.00322 0.46231 43 A27 0.03591 0.00690 0.000001000.00000 44 A28 0.00460 0.01918 0.000001000.00000 45 A29 -0.03038 0.02803 0.000001000.00000 46 A30 -0.00879 0.00693 0.000001000.00000 47 D1 -0.08083 -0.01736 0.000001000.00000 48 D2 -0.03008 -0.01334 0.000001000.00000 49 D3 0.04334 -0.08123 0.000001000.00000 50 D4 0.09409 -0.07721 0.000001000.00000 51 D5 -0.08991 0.10286 0.000001000.00000 52 D6 -0.03916 0.10688 0.000001000.00000 53 D7 -0.00102 0.01144 0.000001000.00000 54 D8 -0.00096 0.00237 0.000001000.00000 55 D9 0.02073 -0.00110 0.000001000.00000 56 D10 -0.02461 0.00921 0.000001000.00000 57 D11 -0.02456 0.00014 0.000001000.00000 58 D12 -0.00287 -0.00333 0.000001000.00000 59 D13 -0.00404 0.00476 0.000001000.00000 60 D14 -0.00399 -0.00431 0.000001000.00000 61 D15 0.01770 -0.00777 0.000001000.00000 62 D16 0.18741 -0.08405 0.000001000.00000 63 D17 0.24583 -0.09708 0.000001000.00000 64 D18 0.04784 0.04966 0.000001000.00000 65 D19 0.13426 -0.08619 0.000001000.00000 66 D20 0.19268 -0.09923 0.000001000.00000 67 D21 -0.00531 0.04752 0.000001000.00000 68 D22 -0.00397 0.00960 0.000001000.00000 69 D23 -0.11149 -0.07690 0.000001000.00000 70 D24 0.04586 -0.01872 0.000001000.00000 71 D25 0.00199 0.01964 0.000001000.00000 72 D26 -0.10553 -0.06687 0.000001000.00000 73 D27 0.05182 -0.00868 0.000001000.00000 74 D28 -0.00964 0.02958 0.000001000.00000 75 D29 -0.11716 -0.05692 0.000001000.00000 76 D30 0.04019 0.00126 0.000001000.00000 77 D31 -0.18542 0.12558 0.000001000.00000 78 D32 -0.12450 0.10659 0.000001000.00000 79 D33 -0.07156 0.25490 0.000001000.00000 80 D34 -0.01064 0.23591 0.000001000.00000 81 D35 -0.17384 0.00668 0.000001000.00000 82 D36 -0.11293 -0.01231 0.000001000.00000 83 D37 0.10471 -0.02791 0.000001000.00000 84 D38 0.09513 -0.13935 0.000001000.00000 85 D39 -0.03043 0.05615 0.000001000.00000 86 D40 0.04646 -0.01165 0.000001000.00000 87 D41 0.03688 -0.12309 0.000001000.00000 88 D42 -0.08868 0.07241 0.000001000.00000 RFO step: Lambda0=5.628434699D-08 Lambda=-8.69540291D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.598 Iteration 1 RMS(Cart)= 0.04924544 RMS(Int)= 0.00486555 Iteration 2 RMS(Cart)= 0.00676753 RMS(Int)= 0.00038513 Iteration 3 RMS(Cart)= 0.00001178 RMS(Int)= 0.00038501 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00038501 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60358 0.00107 0.00000 -0.00897 -0.00888 2.59470 R2 4.74146 -0.00300 0.00000 -0.01841 -0.01845 4.72300 R3 2.05024 0.00026 0.00000 0.00097 0.00097 2.05121 R4 2.05242 0.00008 0.00000 0.00017 0.00017 2.05259 R5 2.63070 0.00291 0.00000 0.01933 0.01932 2.65002 R6 2.06189 0.00014 0.00000 0.00178 0.00178 2.06368 R7 4.52891 -0.00870 0.00000 -0.24285 -0.24282 4.28609 R8 2.05215 -0.00004 0.00000 -0.00002 -0.00002 2.05213 R9 2.05152 -0.00011 0.00000 -0.00111 -0.00111 2.05041 R10 2.63026 0.00280 0.00000 0.01465 0.01469 2.64495 R11 2.05322 -0.00030 0.00000 -0.00268 -0.00268 2.05054 R12 2.05525 -0.00025 0.00000 -0.00497 -0.00497 2.05029 R13 2.60455 0.00145 0.00000 -0.00662 -0.00672 2.59783 R14 2.06131 0.00024 0.00000 0.00111 0.00111 2.06242 R15 2.05231 0.00007 0.00000 0.00041 0.00041 2.05271 R16 2.05072 0.00014 0.00000 0.00041 0.00041 2.05113 A1 1.72803 -0.00108 0.00000 -0.00025 0.00002 1.72805 A2 2.10455 0.00007 0.00000 0.00585 0.00579 2.11034 A3 2.10729 0.00036 0.00000 0.00575 0.00535 2.11263 A4 1.71000 0.00103 0.00000 0.01360 0.01345 1.72345 A5 1.54989 -0.00073 0.00000 -0.04068 -0.04072 1.50918 A6 2.02651 -0.00018 0.00000 -0.00331 -0.00329 2.02322 A7 2.18639 -0.00153 0.00000 -0.01470 -0.01509 2.17130 A8 2.03738 0.00073 0.00000 0.00847 0.00863 2.04601 A9 2.03332 0.00074 0.00000 0.00316 0.00330 2.03661 A10 1.74436 0.00175 0.00000 0.05049 0.05095 1.79530 A11 2.08703 0.00049 0.00000 0.00069 0.00124 2.08827 A12 2.10463 -0.00060 0.00000 -0.00847 -0.00946 2.09517 A13 1.83934 -0.00279 0.00000 -0.04099 -0.04127 1.79808 A14 1.48362 0.00165 0.00000 0.01266 0.01273 1.49635 A15 2.01713 -0.00019 0.00000 -0.00251 -0.00251 2.01462 A16 1.76624 0.00013 0.00000 0.03629 0.03578 1.80202 A17 1.85099 -0.00283 0.00000 -0.12719 -0.12782 1.72317 A18 1.52160 0.00098 0.00000 0.03567 0.03491 1.55652 A19 2.11793 0.00041 0.00000 -0.01669 -0.01845 2.09948 A20 2.05350 0.00038 0.00000 0.01572 0.01439 2.06790 A21 2.00088 0.00015 0.00000 0.03347 0.03415 2.03503 A22 2.15650 -0.00170 0.00000 -0.00985 -0.00938 2.14712 A23 2.05290 0.00066 0.00000 -0.00206 -0.00233 2.05057 A24 2.04727 0.00095 0.00000 0.00764 0.00727 2.05454 A25 1.70466 0.00102 0.00000 0.00385 0.00378 1.70844 A26 1.54420 -0.00143 0.00000 -0.03857 -0.03840 1.50580 A27 1.73691 -0.00002 0.00000 0.00772 0.00764 1.74455 A28 2.09521 0.00033 0.00000 0.00643 0.00632 2.10153 A29 2.11762 -0.00021 0.00000 0.00487 0.00470 2.12231 A30 2.02601 0.00000 0.00000 -0.00328 -0.00337 2.02263 D1 1.25130 -0.00059 0.00000 -0.05470 -0.05466 1.19664 D2 -1.63733 -0.00043 0.00000 -0.04081 -0.04085 -1.67818 D3 3.08189 -0.00003 0.00000 -0.03659 -0.03649 3.04540 D4 0.19326 0.00013 0.00000 -0.02270 -0.02268 0.17058 D5 -0.38921 0.00086 0.00000 -0.00766 -0.00762 -0.39682 D6 3.00534 0.00102 0.00000 0.00622 0.00619 3.01154 D7 -0.03323 -0.00020 0.00000 -0.01028 -0.01013 -0.04335 D8 -2.12972 -0.00038 0.00000 -0.01154 -0.01157 -2.14129 D9 2.12541 -0.00012 0.00000 -0.00192 -0.00192 2.12350 D10 -2.17728 -0.00027 0.00000 -0.02014 -0.02005 -2.19732 D11 2.00941 -0.00045 0.00000 -0.02140 -0.02149 1.98793 D12 -0.01864 -0.00020 0.00000 -0.01178 -0.01184 -0.03047 D13 2.07777 -0.00003 0.00000 -0.01147 -0.01123 2.06654 D14 -0.01873 -0.00021 0.00000 -0.01274 -0.01267 -0.03139 D15 -2.04678 0.00004 0.00000 -0.00312 -0.00302 -2.04979 D16 -1.21018 -0.00043 0.00000 0.04118 0.04121 -1.16897 D17 3.08058 0.00158 0.00000 0.05606 0.05576 3.13634 D18 0.36156 0.00245 0.00000 0.08442 0.08422 0.44579 D19 1.67898 -0.00058 0.00000 0.02802 0.02818 1.70716 D20 -0.31345 0.00142 0.00000 0.04290 0.04273 -0.27072 D21 -3.03246 0.00229 0.00000 0.07126 0.07119 -2.96127 D22 -0.07483 -0.00028 0.00000 -0.01341 -0.01334 -0.08817 D23 -2.30022 0.00052 0.00000 0.04681 0.04636 -2.25386 D24 1.97848 0.00031 0.00000 0.01143 0.01234 1.99083 D25 2.10005 -0.00007 0.00000 -0.00616 -0.00650 2.09355 D26 -0.12533 0.00073 0.00000 0.05406 0.05320 -0.07214 D27 -2.12982 0.00052 0.00000 0.01868 0.01918 -2.11064 D28 -2.17298 0.00008 0.00000 -0.00678 -0.00722 -2.18020 D29 1.88483 0.00088 0.00000 0.05344 0.05247 1.93730 D30 -0.11966 0.00066 0.00000 0.01806 0.01846 -0.10120 D31 1.30574 -0.00052 0.00000 -0.02221 -0.02225 1.28349 D32 -1.58342 -0.00025 0.00000 -0.00342 -0.00352 -1.58694 D33 -2.93911 -0.00383 0.00000 -0.16609 -0.16604 -3.10515 D34 0.45492 -0.00357 0.00000 -0.14730 -0.14731 0.30761 D35 -0.31223 -0.00180 0.00000 -0.08614 -0.08635 -0.39858 D36 3.08180 -0.00153 0.00000 -0.06735 -0.06762 3.01418 D37 -1.22415 0.00051 0.00000 0.05033 0.05021 -1.17394 D38 0.39356 -0.00051 0.00000 0.00863 0.00856 0.40212 D39 -3.07593 -0.00009 0.00000 0.03683 0.03683 -3.03909 D40 1.66576 0.00020 0.00000 0.03031 0.03015 1.69591 D41 -2.99972 -0.00081 0.00000 -0.01139 -0.01150 -3.01122 D42 -0.18602 -0.00039 0.00000 0.01681 0.01677 -0.16924 Item Value Threshold Converged? Maximum Force 0.008695 0.000450 NO RMS Force 0.001500 0.000300 NO Maximum Displacement 0.294857 0.001800 NO RMS Displacement 0.053926 0.001200 NO Predicted change in Energy=-4.481733D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.878788 -0.210628 -1.824750 2 6 0 -1.663235 0.574294 -2.633342 3 6 0 -1.269521 1.061356 -3.888050 4 6 0 0.394469 2.511906 -3.367166 5 6 0 0.386101 2.520463 -1.967568 6 6 0 0.859645 1.476221 -1.209183 7 1 0 -1.205056 -0.483378 -0.826068 8 1 0 -2.538716 1.042226 -2.178206 9 1 0 -0.239725 3.264748 -1.472079 10 1 0 1.581814 0.778747 -1.623838 11 1 0 0.757041 1.465688 -0.128683 12 1 0 -0.064672 -0.800482 -2.235950 13 1 0 -1.955517 1.673285 -4.466167 14 1 0 -0.517886 0.532378 -4.464693 15 1 0 0.040494 3.374700 -3.921900 16 1 0 1.098840 1.862529 -3.876401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373055 0.000000 3 C 2.455162 1.402331 0.000000 4 C 3.378227 2.920099 2.268100 0.000000 5 C 3.013170 2.903550 2.925462 1.399649 0.000000 6 C 2.499306 3.034242 3.446997 2.438426 1.374712 7 H 1.085454 2.143557 3.430174 4.241154 3.585786 8 H 2.109487 1.092052 2.129504 3.489578 3.283916 9 H 3.551199 3.257830 3.428168 2.135492 1.091388 10 H 2.659660 3.404591 3.651936 2.729985 2.140433 11 H 2.891819 3.595224 4.289904 3.422543 2.152125 12 H 1.086185 2.145537 2.765418 3.530209 3.362127 13 H 3.418414 2.156956 1.085941 2.726448 3.527588 14 H 2.766154 2.160423 1.085029 2.440387 3.317424 15 H 4.254139 3.522123 2.658730 1.085101 2.160690 16 H 3.523955 3.291473 2.500229 1.084965 2.141148 6 7 8 9 10 6 C 0.000000 7 H 2.872246 0.000000 8 H 3.560367 2.436062 0.000000 9 H 2.115788 3.923984 3.274688 0.000000 10 H 1.086248 3.161652 4.165995 3.085650 0.000000 11 H 1.085412 2.852198 3.904085 2.456597 1.840551 12 H 2.663079 1.840868 3.085417 4.140077 2.362110 13 H 4.309514 4.297059 2.443997 3.800166 4.625121 14 H 3.658794 3.839734 3.093819 4.061891 3.541171 15 H 3.410875 5.101014 3.890145 2.468246 3.794171 16 H 2.705641 4.485058 4.097386 3.088485 2.545955 11 12 13 14 15 11 H 0.000000 12 H 3.201767 0.000000 13 H 5.120042 3.829972 0.000000 14 H 4.614920 2.636136 1.835335 0.000000 15 H 4.306537 4.503958 2.678637 2.947067 0.000000 16 H 3.784137 3.337134 3.116525 2.174670 1.846302 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 1.166650 1.277529 -0.212773 2 6 0 1.454702 0.086893 0.407463 3 6 0 1.207384 -1.176459 -0.148692 4 6 0 -1.058058 -1.264732 -0.213926 5 6 0 -1.443768 -0.083315 0.429890 6 6 0 -1.328998 1.157755 -0.150114 7 1 0 1.299597 2.222363 0.304744 8 1 0 1.661373 0.119046 1.479297 9 1 0 -1.603954 -0.126636 1.508590 10 1 0 -1.290292 1.258042 -1.231031 11 1 0 -1.546639 2.066177 0.402625 12 1 0 1.069674 1.337345 -1.292965 13 1 0 1.471115 -2.069999 0.409250 14 1 0 1.162284 -1.296316 -1.226137 15 1 0 -1.199566 -2.224376 0.272388 16 1 0 -1.011064 -1.271672 -1.297851 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4242865 3.2716299 2.1580104 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.8462688991 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.01D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\chair boat\boat qst2 opt+freq b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000576 -0.000658 -0.000951 Ang= -0.15 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.542164214 A.U. after 13 cycles NFock= 13 Conv=0.59D-08 -V/T= 2.0104 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 -0.000987016 -0.000551571 0.000120647 2 6 -0.002340774 -0.001801377 0.001992143 3 6 0.013185521 0.009705111 0.003033249 4 6 -0.013661459 -0.007673343 -0.004075031 5 6 0.001539209 -0.000679771 0.004464492 6 6 -0.000216250 0.001062084 -0.000966317 7 1 -0.000447564 -0.000965215 -0.000283790 8 1 0.000538429 -0.000286408 -0.000291081 9 1 0.000622880 0.000047626 -0.000374172 10 1 -0.000812829 -0.000579805 0.000038068 11 1 0.000442721 0.000815338 0.000174811 12 1 0.000450456 0.000954259 -0.000020350 13 1 0.000402547 0.000028324 -0.000480052 14 1 -0.003748013 -0.003948006 -0.001439028 15 1 0.002167379 0.000585860 -0.000813114 16 1 0.002864762 0.003286895 -0.001080476 ------------------------------------------------------------------- Cartesian Forces: Max 0.013661459 RMS 0.003655498 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008512497 RMS 0.001419234 Search for a saddle point. Step number 15 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05903 0.00746 0.01224 0.01786 0.02036 Eigenvalues --- 0.02561 0.03789 0.04486 0.05011 0.05888 Eigenvalues --- 0.05963 0.06067 0.06509 0.06541 0.06960 Eigenvalues --- 0.07836 0.08117 0.08249 0.08578 0.09176 Eigenvalues --- 0.09686 0.10469 0.14312 0.15437 0.15468 Eigenvalues --- 0.16218 0.19781 0.24805 0.36001 0.36030 Eigenvalues --- 0.36031 0.36033 0.36058 0.36058 0.36063 Eigenvalues --- 0.36159 0.36367 0.36671 0.39715 0.41433 Eigenvalues --- 0.42670 0.462211000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 D33 D34 A25 1 0.65112 -0.51134 0.16698 0.15781 -0.14593 D38 D41 D31 A1 D6 1 -0.13074 -0.12499 0.11192 -0.11143 0.10622 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05047 -0.07950 0.00815 -0.05903 2 R2 -0.48456 0.65112 0.00055 0.00746 3 R3 0.00643 -0.00066 -0.00583 0.01224 4 R4 0.00598 -0.00234 -0.00088 0.01786 5 R5 -0.05835 0.05812 -0.00009 0.02036 6 R6 0.00642 -0.01214 -0.00078 0.02561 7 R7 0.47985 -0.51134 -0.00038 0.03789 8 R8 -0.00115 -0.00109 0.00048 0.04486 9 R9 -0.00098 -0.00188 0.00114 0.05011 10 R10 -0.07615 0.06786 0.00141 0.05888 11 R11 -0.00137 0.00576 -0.00152 0.05963 12 R12 -0.00114 0.00526 0.00323 0.06067 13 R13 0.04067 -0.08803 0.00003 0.06509 14 R14 0.00614 -0.01274 -0.00226 0.06541 15 R15 0.00601 -0.00080 0.00117 0.06960 16 R16 0.00641 0.00013 0.00146 0.07836 17 A1 0.17743 -0.11143 0.00011 0.08117 18 A2 -0.02725 0.03289 0.00057 0.08249 19 A3 0.00490 0.00787 0.00086 0.08578 20 A4 0.01593 0.00790 -0.00294 0.09176 21 A5 -0.09332 -0.06211 0.00033 0.09686 22 A6 -0.00926 0.00765 -0.00015 0.10469 23 A7 -0.00537 0.01085 0.00122 0.14312 24 A8 -0.01289 0.00170 0.00008 0.15437 25 A9 0.00569 -0.01458 0.00030 0.15468 26 A10 -0.04299 0.10218 -0.00236 0.16218 27 A11 0.04023 -0.01257 -0.00333 0.19781 28 A12 0.02354 -0.03874 -0.00289 0.24805 29 A13 -0.03924 -0.04625 -0.00011 0.36001 30 A14 -0.09604 0.08566 -0.00006 0.36030 31 A15 0.01219 -0.01185 0.00016 0.36031 32 A16 0.01457 0.07148 -0.00027 0.36033 33 A17 0.02821 -0.00371 0.00004 0.36058 34 A18 -0.01408 0.10206 0.00006 0.36058 35 A19 0.06388 0.02243 0.00001 0.36063 36 A20 0.05583 -0.03680 0.00010 0.36159 37 A21 -0.13843 -0.06014 -0.00020 0.36367 38 A22 -0.02113 0.03873 -0.00026 0.36671 39 A23 0.01156 -0.02997 -0.00027 0.39715 40 A24 -0.00567 -0.00625 0.00044 0.41433 41 A25 0.15270 -0.14593 0.00354 0.42670 42 A26 -0.09303 -0.03911 0.00078 0.46221 43 A27 0.03481 0.01156 0.000001000.00000 44 A28 0.00850 0.01871 0.000001000.00000 45 A29 -0.02921 0.02895 0.000001000.00000 46 A30 -0.00897 0.00367 0.000001000.00000 47 D1 -0.09532 -0.04458 0.000001000.00000 48 D2 -0.03989 -0.03319 0.000001000.00000 49 D3 0.03337 -0.09838 0.000001000.00000 50 D4 0.08880 -0.08699 0.000001000.00000 51 D5 -0.09352 0.09483 0.000001000.00000 52 D6 -0.03809 0.10622 0.000001000.00000 53 D7 -0.00451 0.00608 0.000001000.00000 54 D8 -0.00251 -0.00725 0.000001000.00000 55 D9 0.02138 -0.00473 0.000001000.00000 56 D10 -0.03172 0.00134 0.000001000.00000 57 D11 -0.02973 -0.01199 0.000001000.00000 58 D12 -0.00583 -0.00947 0.000001000.00000 59 D13 -0.00927 0.00231 0.000001000.00000 60 D14 -0.00728 -0.01102 0.000001000.00000 61 D15 0.01662 -0.00850 0.000001000.00000 62 D16 0.20239 -0.05921 0.000001000.00000 63 D17 0.26254 -0.06849 0.000001000.00000 64 D18 0.06945 0.09245 0.000001000.00000 65 D19 0.14467 -0.06831 0.000001000.00000 66 D20 0.20481 -0.07759 0.000001000.00000 67 D21 0.01173 0.08335 0.000001000.00000 68 D22 -0.01213 -0.00002 0.000001000.00000 69 D23 -0.09733 -0.04754 0.000001000.00000 70 D24 0.04357 -0.00317 0.000001000.00000 71 D25 -0.00350 0.01074 0.000001000.00000 72 D26 -0.08869 -0.03677 0.000001000.00000 73 D27 0.05220 0.00760 0.000001000.00000 74 D28 -0.01319 0.01626 0.000001000.00000 75 D29 -0.09838 -0.03125 0.000001000.00000 76 D30 0.04251 0.01311 0.000001000.00000 77 D31 -0.18947 0.11192 0.000001000.00000 78 D32 -0.12352 0.10275 0.000001000.00000 79 D33 -0.11597 0.16698 0.000001000.00000 80 D34 -0.05002 0.15781 0.000001000.00000 81 D35 -0.19786 -0.03805 0.000001000.00000 82 D36 -0.13191 -0.04722 0.000001000.00000 83 D37 0.11570 -0.00196 0.000001000.00000 84 D38 0.09796 -0.13074 0.000001000.00000 85 D39 -0.02167 0.07428 0.000001000.00000 86 D40 0.05211 0.00380 0.000001000.00000 87 D41 0.03437 -0.12499 0.000001000.00000 88 D42 -0.08526 0.08004 0.000001000.00000 RFO step: Lambda0=1.105742164D-03 Lambda=-2.97633919D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03845130 RMS(Int)= 0.00123313 Iteration 2 RMS(Cart)= 0.00163029 RMS(Int)= 0.00028415 Iteration 3 RMS(Cart)= 0.00000114 RMS(Int)= 0.00028415 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00028415 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59470 -0.00078 0.00000 0.00671 0.00675 2.60145 R2 4.72300 0.00075 0.00000 -0.20837 -0.20841 4.51459 R3 2.05121 0.00012 0.00000 0.00084 0.00084 2.05205 R4 2.05259 -0.00018 0.00000 -0.00030 -0.00030 2.05230 R5 2.65002 0.00255 0.00000 0.00372 0.00380 2.65382 R6 2.06368 -0.00067 0.00000 0.00051 0.00051 2.06418 R7 4.28609 -0.00851 0.00000 -0.11779 -0.11775 4.16834 R8 2.05213 0.00002 0.00000 0.00042 0.00042 2.05255 R9 2.05041 0.00009 0.00000 0.00052 0.00052 2.05092 R10 2.64495 0.00347 0.00000 0.00275 0.00268 2.64763 R11 2.05054 0.00017 0.00000 -0.00104 -0.00104 2.04950 R12 2.05029 0.00040 0.00000 -0.00191 -0.00191 2.04838 R13 2.59783 -0.00096 0.00000 0.00803 0.00797 2.60580 R14 2.06242 -0.00050 0.00000 0.00045 0.00045 2.06288 R15 2.05271 -0.00018 0.00000 -0.00038 -0.00038 2.05233 R16 2.05113 0.00012 0.00000 0.00071 0.00071 2.05184 A1 1.72805 -0.00182 0.00000 0.03050 0.03039 1.75843 A2 2.11034 0.00016 0.00000 -0.00083 -0.00186 2.10848 A3 2.11263 -0.00003 0.00000 -0.00719 -0.00734 2.10529 A4 1.72345 0.00136 0.00000 0.02778 0.02763 1.75108 A5 1.50918 0.00007 0.00000 -0.01276 -0.01262 1.49656 A6 2.02322 0.00000 0.00000 -0.00585 -0.00598 2.01724 A7 2.17130 -0.00019 0.00000 -0.01279 -0.01281 2.15849 A8 2.04601 -0.00008 0.00000 0.00352 0.00347 2.04948 A9 2.03661 0.00024 0.00000 0.00516 0.00507 2.04168 A10 1.79530 0.00163 0.00000 0.02291 0.02300 1.81830 A11 2.08827 -0.00015 0.00000 -0.00465 -0.00479 2.08348 A12 2.09517 -0.00099 0.00000 -0.00854 -0.00968 2.08549 A13 1.79808 -0.00162 0.00000 -0.01730 -0.01725 1.78082 A14 1.49635 0.00353 0.00000 0.04355 0.04363 1.53998 A15 2.01462 -0.00040 0.00000 -0.00812 -0.00821 2.00641 A16 1.80202 -0.00034 0.00000 0.01488 0.01438 1.81640 A17 1.72317 0.00119 0.00000 -0.04898 -0.04907 1.67410 A18 1.55652 0.00221 0.00000 0.02662 0.02644 1.58295 A19 2.09948 0.00038 0.00000 -0.01527 -0.01534 2.08414 A20 2.06790 -0.00042 0.00000 0.01352 0.01312 2.08101 A21 2.03503 -0.00129 0.00000 0.00633 0.00670 2.04172 A22 2.14712 0.00012 0.00000 -0.00159 -0.00177 2.14535 A23 2.05057 -0.00010 0.00000 -0.00287 -0.00291 2.04766 A24 2.05454 0.00000 0.00000 -0.00053 -0.00053 2.05401 A25 1.70844 0.00012 0.00000 0.04183 0.04156 1.75000 A26 1.50580 -0.00064 0.00000 -0.01513 -0.01506 1.49074 A27 1.74455 0.00053 0.00000 0.02150 0.02168 1.76623 A28 2.10153 0.00020 0.00000 0.00058 0.00043 2.10196 A29 2.12231 -0.00031 0.00000 -0.00952 -0.01063 2.11168 A30 2.02263 0.00011 0.00000 -0.00558 -0.00573 2.01690 D1 1.19664 -0.00018 0.00000 -0.04586 -0.04594 1.15070 D2 -1.67818 -0.00009 0.00000 -0.02844 -0.02855 -1.70673 D3 3.04540 0.00031 0.00000 0.00793 0.00785 3.05326 D4 0.17058 0.00040 0.00000 0.02534 0.02525 0.19583 D5 -0.39682 0.00084 0.00000 -0.04804 -0.04794 -0.44477 D6 3.01154 0.00093 0.00000 -0.03062 -0.03055 2.98099 D7 -0.04335 0.00000 0.00000 -0.00249 -0.00250 -0.04585 D8 -2.14129 -0.00012 0.00000 -0.00145 -0.00115 -2.14244 D9 2.12350 -0.00013 0.00000 0.00643 0.00709 2.13059 D10 -2.19732 -0.00004 0.00000 -0.01852 -0.01914 -2.21646 D11 1.98793 -0.00017 0.00000 -0.01748 -0.01780 1.97013 D12 -0.03047 -0.00018 0.00000 -0.00960 -0.00955 -0.04003 D13 2.06654 -0.00007 0.00000 -0.01096 -0.01127 2.05528 D14 -0.03139 -0.00019 0.00000 -0.00992 -0.00992 -0.04131 D15 -2.04979 -0.00020 0.00000 -0.00204 -0.00168 -2.05147 D16 -1.16897 -0.00140 0.00000 0.04550 0.04551 -1.12346 D17 3.13634 -0.00046 0.00000 0.05300 0.05304 -3.09380 D18 0.44579 0.00349 0.00000 0.10833 0.10815 0.55394 D19 1.70716 -0.00153 0.00000 0.02796 0.02798 1.73514 D20 -0.27072 -0.00060 0.00000 0.03546 0.03551 -0.23520 D21 -2.96127 0.00335 0.00000 0.09080 0.09062 -2.87065 D22 -0.08817 0.00054 0.00000 0.01353 0.01377 -0.07440 D23 -2.25386 -0.00022 0.00000 0.04396 0.04417 -2.20969 D24 1.99083 0.00065 0.00000 0.03617 0.03676 2.02759 D25 2.09355 0.00037 0.00000 0.01084 0.01077 2.10432 D26 -0.07214 -0.00039 0.00000 0.04127 0.04117 -0.03097 D27 -2.11064 0.00048 0.00000 0.03349 0.03376 -2.07688 D28 -2.18020 0.00070 0.00000 0.01166 0.01118 -2.16902 D29 1.93730 -0.00006 0.00000 0.04209 0.04158 1.97888 D30 -0.10120 0.00081 0.00000 0.03430 0.03417 -0.06703 D31 1.28349 -0.00020 0.00000 -0.07057 -0.07049 1.21300 D32 -1.58694 -0.00030 0.00000 -0.04909 -0.04897 -1.63591 D33 -3.10515 0.00121 0.00000 -0.12777 -0.12774 3.05029 D34 0.30761 0.00110 0.00000 -0.10629 -0.10623 0.20138 D35 -0.39858 -0.00249 0.00000 -0.11441 -0.11448 -0.51306 D36 3.01418 -0.00259 0.00000 -0.09293 -0.09297 2.92121 D37 -1.17394 0.00005 0.00000 0.05103 0.05110 -1.12283 D38 0.40212 -0.00060 0.00000 0.05802 0.05800 0.46012 D39 -3.03909 -0.00059 0.00000 -0.00069 -0.00041 -3.03950 D40 1.69591 0.00013 0.00000 0.02916 0.02917 1.72508 D41 -3.01122 -0.00052 0.00000 0.03615 0.03607 -2.97515 D42 -0.16924 -0.00050 0.00000 -0.02256 -0.02234 -0.19159 Item Value Threshold Converged? Maximum Force 0.008512 0.000450 NO RMS Force 0.001419 0.000300 NO Maximum Displacement 0.155738 0.001800 NO RMS Displacement 0.039092 0.001200 NO Predicted change in Energy=-1.165013D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.848622 -0.171896 -1.805328 2 6 0 -1.651764 0.579415 -2.633336 3 6 0 -1.234977 1.080879 -3.877122 4 6 0 0.379103 2.497984 -3.375064 5 6 0 0.396358 2.512273 -1.974175 6 6 0 0.816447 1.437782 -1.218899 7 1 0 -1.190017 -0.467504 -0.817787 8 1 0 -2.551193 1.020147 -2.197511 9 1 0 -0.188651 3.286215 -1.473745 10 1 0 1.525923 0.723205 -1.625737 11 1 0 0.729050 1.446856 -0.136672 12 1 0 -0.026872 -0.754493 -2.211242 13 1 0 -1.911979 1.703993 -4.454310 14 1 0 -0.514721 0.520766 -4.464816 15 1 0 -0.041919 3.341536 -3.911164 16 1 0 1.099123 1.886896 -3.907134 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376628 0.000000 3 C 2.451744 1.404343 0.000000 4 C 3.331612 2.890585 2.205788 0.000000 5 C 2.963654 2.892272 2.886408 1.401068 0.000000 6 C 2.389020 2.971446 3.376666 2.442201 1.378930 7 H 1.085897 2.146036 3.429147 4.218521 3.568318 8 H 2.115070 1.092319 2.134762 3.486727 3.311250 9 H 3.536106 3.288178 3.425570 2.135103 1.091629 10 H 2.543997 3.336709 3.580396 2.743206 2.144316 11 H 2.809594 3.557255 4.240556 3.422647 2.149934 12 H 1.086028 2.144236 2.757402 3.478204 3.302587 13 H 3.415670 2.155999 1.086162 2.654101 3.483218 14 H 2.768420 2.156531 1.085302 2.428142 3.316543 15 H 4.174868 3.442928 2.556387 1.084548 2.152136 16 H 3.528445 3.301431 2.469532 1.083954 2.149722 6 7 8 9 10 6 C 0.000000 7 H 2.795873 0.000000 8 H 3.531728 2.443265 0.000000 9 H 2.119404 3.939978 3.352687 0.000000 10 H 1.086045 3.073581 4.127708 3.087376 0.000000 11 H 1.085789 2.794908 3.897324 2.452179 1.837388 12 H 2.549902 1.837657 3.085730 4.110644 2.222066 13 H 4.240644 4.296619 2.443232 3.789071 4.558722 14 H 3.626142 3.838428 3.088248 4.086629 3.502225 15 H 3.407252 5.039434 3.823861 2.442458 3.812737 16 H 2.740113 4.508595 4.122969 3.088339 2.596365 11 12 13 14 15 11 H 0.000000 12 H 3.117883 0.000000 13 H 5.067855 3.824806 0.000000 14 H 4.597548 2.634934 1.830975 0.000000 15 H 4.293134 4.434796 2.544342 2.913214 0.000000 16 H 3.814050 3.334794 3.065875 2.186735 1.848775 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 1.126435 1.268758 -0.204106 2 6 0 1.446273 0.075894 0.404076 3 6 0 1.161359 -1.182166 -0.151161 4 6 0 -1.042256 -1.260349 -0.210055 5 6 0 -1.442140 -0.072900 0.416881 6 6 0 -1.259960 1.171359 -0.148871 7 1 0 1.294507 2.214168 0.302967 8 1 0 1.692938 0.103736 1.467816 9 1 0 -1.652381 -0.117572 1.487141 10 1 0 -1.202499 1.282059 -1.227730 11 1 0 -1.495206 2.076334 0.403050 12 1 0 1.018399 1.328114 -1.283116 13 1 0 1.404879 -2.079700 0.409981 14 1 0 1.160982 -1.302419 -1.229781 15 1 0 -1.135049 -2.200897 0.321925 16 1 0 -1.024838 -1.307401 -1.292847 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4300727 3.4082090 2.2116411 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.3794987161 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.97D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\chair boat\boat qst2 opt+freq b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.000396 0.000488 0.003928 Ang= 0.46 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.542907098 A.U. after 12 cycles NFock= 12 Conv=0.84D-08 -V/T= 2.0103 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 -0.002765574 -0.001507281 -0.001087583 2 6 -0.002374931 -0.002622337 0.001064419 3 6 0.010511920 0.006916405 0.003586167 4 6 -0.015884498 -0.006873712 -0.002086175 5 6 0.003059866 -0.001175110 0.004404008 6 6 0.001675045 0.003930928 -0.000874972 7 1 -0.000415516 -0.000716179 -0.000277099 8 1 0.001640773 0.000794306 0.000323934 9 1 -0.000928056 -0.001379561 -0.000438994 10 1 -0.000100269 0.000430132 0.000074282 11 1 0.000651934 0.000512797 0.000217793 12 1 -0.000459392 0.000187641 -0.000228746 13 1 -0.000441102 -0.000952975 -0.000832188 14 1 -0.002362986 -0.002570734 -0.001046620 15 1 0.005869256 0.002692053 -0.001562805 16 1 0.002323530 0.002333630 -0.001235419 ------------------------------------------------------------------- Cartesian Forces: Max 0.015884498 RMS 0.003619980 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005773137 RMS 0.001350166 Search for a saddle point. Step number 16 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05010 0.00721 0.01119 0.01771 0.02053 Eigenvalues --- 0.02562 0.03892 0.04530 0.05017 0.05904 Eigenvalues --- 0.05963 0.06161 0.06462 0.06490 0.06858 Eigenvalues --- 0.07750 0.08145 0.08340 0.08619 0.09455 Eigenvalues --- 0.09685 0.10468 0.14555 0.15359 0.15412 Eigenvalues --- 0.16455 0.19964 0.24694 0.36001 0.36030 Eigenvalues --- 0.36031 0.36034 0.36058 0.36058 0.36063 Eigenvalues --- 0.36160 0.36367 0.36670 0.39625 0.41397 Eigenvalues --- 0.42638 0.461701000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D18 D21 A25 1 0.61941 -0.55528 -0.16224 -0.14252 0.12931 A10 A18 D35 D36 D41 1 -0.12447 -0.12208 0.11868 0.11190 0.11082 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03453 0.07745 -0.00864 -0.05010 2 R2 -0.48046 -0.55528 0.00037 0.00721 3 R3 0.00539 0.00032 -0.00045 0.01119 4 R4 0.00478 0.00224 0.00016 0.01771 5 R5 -0.05424 -0.06180 -0.00036 0.02053 6 R6 0.00462 0.01061 -0.00065 0.02562 7 R7 0.42587 0.61941 -0.00038 0.03892 8 R8 -0.00146 0.00102 0.00196 0.04530 9 R9 -0.00120 0.00211 0.00209 0.05017 10 R10 -0.05975 -0.06883 0.00015 0.05904 11 R11 -0.00177 -0.00430 0.00539 0.05963 12 R12 -0.00177 -0.00254 0.00041 0.06161 13 R13 0.05223 0.08573 0.00056 0.06462 14 R14 0.00441 0.01164 0.00089 0.06490 15 R15 0.00478 0.00064 0.00184 0.06858 16 R16 0.00536 -0.00027 0.00155 0.07750 17 A1 0.14027 0.09241 0.00087 0.08145 18 A2 -0.03059 -0.03808 0.00101 0.08340 19 A3 0.00217 -0.00666 0.00071 0.08619 20 A4 0.02833 -0.02167 -0.00216 0.09455 21 A5 -0.06592 0.07940 0.00009 0.09685 22 A6 -0.00938 -0.00630 -0.00105 0.10468 23 A7 0.00442 -0.00218 0.00151 0.14555 24 A8 -0.01525 -0.00518 -0.00009 0.15359 25 A9 0.00037 0.01230 0.00056 0.15412 26 A10 -0.03917 -0.12447 -0.00154 0.16455 27 A11 0.02789 0.01662 -0.00320 0.19964 28 A12 0.03010 0.04988 -0.00245 0.24694 29 A13 -0.04153 0.05896 0.00013 0.36001 30 A14 -0.06441 -0.10762 -0.00006 0.36030 31 A15 0.01222 0.01961 0.00039 0.36031 32 A16 0.00629 -0.08767 -0.00050 0.36034 33 A17 -0.07020 0.05324 0.00014 0.36058 34 A18 0.02968 -0.12208 -0.00008 0.36058 35 A19 0.09026 -0.00956 0.00002 0.36063 36 A20 0.07246 0.02697 0.00048 0.36160 37 A21 -0.15602 0.04903 -0.00026 0.36367 38 A22 -0.02078 -0.03746 -0.00061 0.36670 39 A23 0.01591 0.03263 -0.00066 0.39625 40 A24 -0.02425 0.00612 0.00024 0.41397 41 A25 0.16350 0.12931 0.00279 0.42638 42 A26 -0.08471 0.05299 -0.00128 0.46170 43 A27 0.02970 -0.02195 0.000001000.00000 44 A28 0.00369 -0.02346 0.000001000.00000 45 A29 -0.03689 -0.03062 0.000001000.00000 46 A30 -0.00727 -0.00228 0.000001000.00000 47 D1 -0.07084 0.08176 0.000001000.00000 48 D2 -0.02733 0.05934 0.000001000.00000 49 D3 0.04931 0.10390 0.000001000.00000 50 D4 0.09282 0.08148 0.000001000.00000 51 D5 -0.07721 -0.06571 0.000001000.00000 52 D6 -0.03370 -0.08813 0.000001000.00000 53 D7 -0.00833 -0.00474 0.000001000.00000 54 D8 -0.00030 0.00887 0.000001000.00000 55 D9 0.02231 0.00170 0.000001000.00000 56 D10 -0.03463 0.01154 0.000001000.00000 57 D11 -0.02660 0.02515 0.000001000.00000 58 D12 -0.00399 0.01798 0.000001000.00000 59 D13 -0.01423 0.00481 0.000001000.00000 60 D14 -0.00620 0.01842 0.000001000.00000 61 D15 0.01641 0.01125 0.000001000.00000 62 D16 0.15748 0.02442 0.000001000.00000 63 D17 0.22350 0.03117 0.000001000.00000 64 D18 0.06688 -0.16224 0.000001000.00000 65 D19 0.11180 0.04414 0.000001000.00000 66 D20 0.17782 0.05089 0.000001000.00000 67 D21 0.02121 -0.14252 0.000001000.00000 68 D22 -0.00273 -0.00388 0.000001000.00000 69 D23 -0.07552 0.01171 0.000001000.00000 70 D24 0.08274 -0.02626 0.000001000.00000 71 D25 -0.00751 -0.01260 0.000001000.00000 72 D26 -0.08030 0.00300 0.000001000.00000 73 D27 0.07796 -0.03497 0.000001000.00000 74 D28 -0.01197 -0.01240 0.000001000.00000 75 D29 -0.08476 0.00320 0.000001000.00000 76 D30 0.07349 -0.03477 0.000001000.00000 77 D31 -0.20608 -0.07119 0.000001000.00000 78 D32 -0.08738 -0.07797 0.000001000.00000 79 D33 -0.25029 -0.06741 0.000001000.00000 80 D34 -0.13159 -0.07419 0.000001000.00000 81 D35 -0.27011 0.11868 0.000001000.00000 82 D36 -0.15141 0.11190 0.000001000.00000 83 D37 0.12399 -0.03422 0.000001000.00000 84 D38 0.12158 0.09989 0.000001000.00000 85 D39 -0.01269 -0.08556 0.000001000.00000 86 D40 0.01120 -0.02329 0.000001000.00000 87 D41 0.00878 0.11082 0.000001000.00000 88 D42 -0.12548 -0.07463 0.000001000.00000 RFO step: Lambda0=1.449574975D-03 Lambda=-1.02568969D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02471218 RMS(Int)= 0.00040910 Iteration 2 RMS(Cart)= 0.00043940 RMS(Int)= 0.00018450 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00018450 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60145 -0.00177 0.00000 0.01063 0.01058 2.61203 R2 4.51459 0.00331 0.00000 -0.11831 -0.11835 4.39624 R3 2.05205 0.00007 0.00000 0.00015 0.00015 2.05220 R4 2.05230 -0.00036 0.00000 -0.00055 -0.00055 2.05175 R5 2.65382 0.00146 0.00000 -0.01097 -0.01094 2.64289 R6 2.06418 -0.00090 0.00000 -0.00087 -0.00087 2.06331 R7 4.16834 -0.00577 0.00000 0.09554 0.09559 4.26392 R8 2.05255 0.00017 0.00000 0.00067 0.00067 2.05322 R9 2.05092 0.00033 0.00000 0.00151 0.00151 2.05243 R10 2.64763 0.00286 0.00000 -0.00815 -0.00817 2.63947 R11 2.04950 0.00059 0.00000 0.00165 0.00165 2.05115 R12 2.04838 0.00083 0.00000 0.00271 0.00271 2.05109 R13 2.60580 -0.00243 0.00000 0.00954 0.00956 2.61536 R14 2.06288 -0.00068 0.00000 -0.00021 -0.00021 2.06267 R15 2.05233 -0.00038 0.00000 -0.00084 -0.00084 2.05148 R16 2.05184 0.00017 0.00000 0.00048 0.00048 2.05232 A1 1.75843 -0.00168 0.00000 0.02007 0.02003 1.77846 A2 2.10848 0.00024 0.00000 -0.00582 -0.00619 2.10229 A3 2.10529 -0.00028 0.00000 -0.00879 -0.00960 2.09569 A4 1.75108 0.00100 0.00000 0.00730 0.00739 1.75847 A5 1.49656 0.00089 0.00000 0.02692 0.02708 1.52363 A6 2.01724 -0.00001 0.00000 -0.00411 -0.00463 2.01261 A7 2.15849 -0.00014 0.00000 -0.00163 -0.00185 2.15664 A8 2.04948 -0.00008 0.00000 -0.00294 -0.00288 2.04660 A9 2.04168 0.00013 0.00000 0.00119 0.00125 2.04293 A10 1.81830 0.00142 0.00000 -0.01872 -0.01870 1.79961 A11 2.08348 -0.00040 0.00000 -0.00078 -0.00073 2.08275 A12 2.08549 -0.00082 0.00000 0.00319 0.00320 2.08869 A13 1.78082 -0.00091 0.00000 0.01088 0.01086 1.79168 A14 1.53998 0.00268 0.00000 0.00636 0.00636 1.54634 A15 2.00641 -0.00032 0.00000 -0.00103 -0.00108 2.00532 A16 1.81640 -0.00053 0.00000 -0.01392 -0.01406 1.80234 A17 1.67410 0.00326 0.00000 0.05644 0.05635 1.73045 A18 1.58295 0.00190 0.00000 -0.01431 -0.01428 1.56867 A19 2.08414 0.00040 0.00000 0.00536 0.00514 2.08928 A20 2.08101 -0.00069 0.00000 -0.00009 -0.00032 2.08069 A21 2.04172 -0.00166 0.00000 -0.01754 -0.01753 2.02420 A22 2.14535 0.00051 0.00000 0.00151 0.00163 2.14698 A23 2.04766 -0.00030 0.00000 0.00031 0.00020 2.04786 A24 2.05401 -0.00018 0.00000 -0.00454 -0.00460 2.04940 A25 1.75000 -0.00029 0.00000 0.02681 0.02686 1.77686 A26 1.49074 0.00039 0.00000 0.02298 0.02302 1.51376 A27 1.76623 0.00044 0.00000 0.00649 0.00666 1.77289 A28 2.10196 -0.00013 0.00000 -0.00683 -0.00760 2.09436 A29 2.11168 -0.00007 0.00000 -0.00865 -0.00924 2.10244 A30 2.01690 0.00002 0.00000 -0.00404 -0.00453 2.01238 D1 1.15070 0.00003 0.00000 0.00547 0.00543 1.15613 D2 -1.70673 0.00037 0.00000 0.01928 0.01923 -1.68750 D3 3.05326 0.00020 0.00000 0.02607 0.02597 3.07922 D4 0.19583 0.00053 0.00000 0.03989 0.03977 0.23560 D5 -0.44477 0.00004 0.00000 -0.03648 -0.03629 -0.48105 D6 2.98099 0.00038 0.00000 -0.02267 -0.02249 2.95851 D7 -0.04585 0.00003 0.00000 0.00774 0.00785 -0.03800 D8 -2.14244 0.00010 0.00000 0.01060 0.01043 -2.13201 D9 2.13059 0.00001 0.00000 0.01053 0.01054 2.14113 D10 -2.21646 0.00001 0.00000 0.00438 0.00454 -2.21192 D11 1.97013 0.00007 0.00000 0.00724 0.00711 1.97725 D12 -0.04003 -0.00002 0.00000 0.00717 0.00723 -0.03280 D13 2.05528 -0.00013 0.00000 0.00405 0.00430 2.05958 D14 -0.04131 -0.00006 0.00000 0.00691 0.00688 -0.03444 D15 -2.05147 -0.00016 0.00000 0.00684 0.00699 -2.04448 D16 -1.12346 -0.00158 0.00000 -0.00045 -0.00040 -1.12386 D17 -3.09380 -0.00125 0.00000 -0.00029 -0.00030 -3.09410 D18 0.55394 0.00220 0.00000 -0.00302 -0.00301 0.55092 D19 1.73514 -0.00194 0.00000 -0.01483 -0.01479 1.72035 D20 -0.23520 -0.00162 0.00000 -0.01466 -0.01469 -0.24989 D21 -2.87065 0.00184 0.00000 -0.01740 -0.01741 -2.88806 D22 -0.07440 0.00087 0.00000 0.02181 0.02176 -0.05264 D23 -2.20969 -0.00059 0.00000 -0.00045 -0.00052 -2.21021 D24 2.02759 0.00063 0.00000 0.01521 0.01529 2.04287 D25 2.10432 0.00063 0.00000 0.01775 0.01768 2.12200 D26 -0.03097 -0.00083 0.00000 -0.00451 -0.00460 -0.03557 D27 -2.07688 0.00039 0.00000 0.01114 0.01120 -2.06568 D28 -2.16902 0.00083 0.00000 0.01882 0.01881 -2.15021 D29 1.97888 -0.00063 0.00000 -0.00343 -0.00348 1.97540 D30 -0.06703 0.00059 0.00000 0.01222 0.01233 -0.05470 D31 1.21300 0.00008 0.00000 -0.03367 -0.03364 1.17936 D32 -1.63591 0.00001 0.00000 -0.02215 -0.02208 -1.65799 D33 3.05029 0.00389 0.00000 0.02832 0.02831 3.07860 D34 0.20138 0.00382 0.00000 0.03985 0.03987 0.24125 D35 -0.51306 -0.00163 0.00000 -0.00810 -0.00808 -0.52114 D36 2.92121 -0.00170 0.00000 0.00343 0.00348 2.92469 D37 -1.12283 -0.00028 0.00000 -0.00115 -0.00103 -1.12386 D38 0.46012 -0.00002 0.00000 0.04038 0.04026 0.50038 D39 -3.03950 -0.00059 0.00000 -0.02450 -0.02431 -3.06382 D40 1.72508 -0.00023 0.00000 -0.01195 -0.01184 1.71324 D41 -2.97515 0.00004 0.00000 0.02958 0.02945 -2.94570 D42 -0.19159 -0.00054 0.00000 -0.03531 -0.03513 -0.22672 Item Value Threshold Converged? Maximum Force 0.005773 0.000450 NO RMS Force 0.001350 0.000300 NO Maximum Displacement 0.098025 0.001800 NO RMS Displacement 0.024685 0.001200 NO Predicted change in Energy= 2.242727D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.831545 -0.151881 -1.793772 2 6 0 -1.652082 0.577282 -2.633769 3 6 0 -1.249185 1.055285 -3.884828 4 6 0 0.384803 2.523606 -3.369730 5 6 0 0.395833 2.513918 -1.973061 6 6 0 0.792124 1.415810 -1.229728 7 1 0 -1.177391 -0.448977 -0.808140 8 1 0 -2.544882 1.026778 -2.194440 9 1 0 -0.184903 3.283906 -1.461914 10 1 0 1.518005 0.718462 -1.636331 11 1 0 0.716434 1.427919 -0.146396 12 1 0 -0.030320 -0.757224 -2.206599 13 1 0 -1.936526 1.659739 -4.470245 14 1 0 -0.524379 0.493749 -4.467021 15 1 0 0.008209 3.393409 -3.898649 16 1 0 1.101096 1.912273 -3.909420 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382228 0.000000 3 C 2.450344 1.398557 0.000000 4 C 3.334873 2.911823 2.256371 0.000000 5 C 2.940253 2.895004 2.913511 1.396746 0.000000 6 C 2.326392 2.940850 3.368453 2.443916 1.383991 7 H 1.085977 2.147431 3.425488 4.223558 3.551172 8 H 2.117852 1.091856 2.130037 3.493545 3.302787 9 H 3.511824 3.294188 3.459763 2.131287 1.091516 10 H 2.510512 3.326299 3.581414 2.747246 2.143903 11 H 2.757872 3.538429 4.240093 3.420584 2.149159 12 H 1.085738 2.143243 2.754500 3.505573 3.307040 13 H 3.415620 2.150643 1.086516 2.710345 3.522137 14 H 2.767209 2.153950 1.086101 2.480116 3.338818 15 H 4.207704 3.505290 2.654817 1.085420 2.152126 16 H 3.531543 3.315037 2.501770 1.085389 2.146825 6 7 8 9 10 6 C 0.000000 7 H 2.744842 0.000000 8 H 3.495372 2.443299 0.000000 9 H 2.120913 3.917508 3.346749 0.000000 10 H 1.085599 3.051881 4.112615 3.084123 0.000000 11 H 1.086041 2.747220 3.871897 2.446974 1.834599 12 H 2.520470 1.834796 3.083153 4.112077 2.213632 13 H 4.243345 4.293481 2.439267 3.841374 4.566274 14 H 3.614338 3.834392 3.087261 4.114716 3.497804 15 H 3.412998 5.071570 3.876022 2.446827 3.814827 16 H 2.742751 4.514968 4.125338 3.086334 2.601140 11 12 13 14 15 11 H 0.000000 12 H 3.094661 0.000000 13 H 5.078151 3.820919 0.000000 14 H 4.591306 2.630310 1.831313 0.000000 15 H 4.294664 4.482440 2.667269 3.002453 0.000000 16 H 3.813517 3.362426 3.099266 2.228294 1.840729 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 1.116712 1.253718 -0.197826 2 6 0 1.446176 0.055055 0.406506 3 6 0 1.170897 -1.195662 -0.155532 4 6 0 -1.084342 -1.251623 -0.199945 5 6 0 -1.446912 -0.050057 0.412984 6 6 0 -1.208399 1.188750 -0.156137 7 1 0 1.302228 2.195487 0.310112 8 1 0 1.678419 0.079906 1.473087 9 1 0 -1.664564 -0.078545 1.482200 10 1 0 -1.168707 1.291313 -1.236151 11 1 0 -1.442183 2.098955 0.388251 12 1 0 1.044366 1.315965 -1.279361 13 1 0 1.420448 -2.095424 0.400048 14 1 0 1.168457 -1.311050 -1.235484 15 1 0 -1.243939 -2.190599 0.320621 16 1 0 -1.059314 -1.307092 -1.283627 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4274731 3.4113445 2.2110193 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.3126712760 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.99D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\chair boat\boat qst2 opt+freq b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999973 0.000633 0.001007 0.007299 Ang= 0.85 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.542555132 A.U. after 13 cycles NFock= 13 Conv=0.76D-08 -V/T= 2.0103 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 0.000219492 -0.000451219 0.000539532 2 6 -0.002057313 -0.000403009 -0.001357193 3 6 0.005213733 0.003521794 0.003078721 4 6 -0.008027682 -0.004017277 0.000119026 5 6 0.001008341 0.000631573 0.000476940 6 6 0.000292261 0.000297066 -0.000310087 7 1 -0.000207569 -0.000491425 -0.000067234 8 1 0.001189690 0.000817634 0.000197415 9 1 -0.000862883 -0.000981476 -0.000494349 10 1 0.000433931 0.000313227 0.000073867 11 1 0.000442067 0.000125650 0.000172164 12 1 -0.000334650 -0.000318186 -0.000278995 13 1 0.000322352 -0.000072767 -0.000522751 14 1 -0.000908025 -0.000973855 -0.000039357 15 1 0.002486441 0.000956723 -0.000917477 16 1 0.000789815 0.001045546 -0.000670223 ------------------------------------------------------------------- Cartesian Forces: Max 0.008027682 RMS 0.001801644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004650107 RMS 0.000734775 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 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02607 0.00036 0.00858 0.01769 0.02055 Eigenvalues --- 0.02542 0.03912 0.04256 0.04929 0.05473 Eigenvalues --- 0.05958 0.06265 0.06492 0.06627 0.06835 Eigenvalues --- 0.07641 0.08196 0.08259 0.08550 0.09504 Eigenvalues --- 0.09682 0.10515 0.14607 0.15319 0.15357 Eigenvalues --- 0.16424 0.19940 0.24674 0.36001 0.36030 Eigenvalues --- 0.36032 0.36034 0.36058 0.36058 0.36063 Eigenvalues --- 0.36160 0.36367 0.36670 0.39628 0.41401 Eigenvalues --- 0.42706 0.461561000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D18 D35 D21 1 0.60737 -0.50806 -0.19907 0.18394 -0.17658 D36 A18 A10 A14 A25 1 0.16304 -0.13403 -0.12468 -0.12052 0.11369 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03488 0.07854 -0.00399 -0.02607 2 R2 -0.48806 -0.50806 -0.00151 0.00036 3 R3 0.00518 0.00134 -0.00044 0.00858 4 R4 0.00448 0.00312 -0.00014 0.01769 5 R5 -0.05312 -0.06804 -0.00032 0.02055 6 R6 0.00410 0.00546 0.00100 0.02542 7 R7 0.43478 0.60737 0.00068 0.03912 8 R8 -0.00146 0.00101 0.00207 0.04256 9 R9 -0.00106 0.00105 0.00111 0.04929 10 R10 -0.06085 -0.07121 -0.00155 0.05473 11 R11 -0.00158 -0.00086 0.00003 0.05958 12 R12 -0.00144 0.00056 0.00016 0.06265 13 R13 0.05401 0.08440 0.00020 0.06492 14 R14 0.00401 0.00705 -0.00081 0.06627 15 R15 0.00444 0.00175 0.00096 0.06835 16 R16 0.00520 0.00077 0.00073 0.07641 17 A1 0.13768 0.06826 0.00058 0.08196 18 A2 -0.03282 -0.04062 -0.00036 0.08259 19 A3 -0.00408 -0.00925 0.00064 0.08550 20 A4 0.02961 -0.02412 -0.00088 0.09504 21 A5 -0.05596 0.10113 -0.00067 0.09682 22 A6 -0.01091 -0.00708 0.00023 0.10515 23 A7 0.00381 0.00055 0.00153 0.14607 24 A8 -0.01498 -0.00526 -0.00032 0.15319 25 A9 0.00053 0.01064 0.00028 0.15357 26 A10 -0.04591 -0.12468 -0.00115 0.16424 27 A11 0.02629 0.02422 -0.00180 0.19940 28 A12 0.02997 0.05066 -0.00212 0.24674 29 A13 -0.03843 0.04380 0.00011 0.36001 30 A14 -0.05738 -0.12052 -0.00001 0.36030 31 A15 0.01232 0.02410 -0.00009 0.36032 32 A16 0.00450 -0.10295 0.00005 0.36034 33 A17 -0.06169 0.06894 0.00009 0.36058 34 A18 0.03470 -0.13403 0.00007 0.36058 35 A19 0.09489 0.00707 0.00014 0.36063 36 A20 0.07525 0.01989 0.00012 0.36160 37 A21 -0.16727 0.04885 -0.00012 0.36367 38 A22 -0.02233 -0.03537 -0.00052 0.36670 39 A23 0.01619 0.03067 0.00000 0.39628 40 A24 -0.02461 0.00959 0.00104 0.41401 41 A25 0.16388 0.11369 -0.00093 0.42706 42 A26 -0.07802 0.07179 0.00119 0.46156 43 A27 0.03235 -0.02407 0.000001000.00000 44 A28 -0.00052 -0.03100 0.000001000.00000 45 A29 -0.04258 -0.03130 0.000001000.00000 46 A30 -0.00848 -0.00398 0.000001000.00000 47 D1 -0.06204 0.10696 0.000001000.00000 48 D2 -0.02016 0.08191 0.000001000.00000 49 D3 0.05716 0.10718 0.000001000.00000 50 D4 0.09904 0.08213 0.000001000.00000 51 D5 -0.07669 -0.05086 0.000001000.00000 52 D6 -0.03482 -0.07591 0.000001000.00000 53 D7 -0.00529 -0.01394 0.000001000.00000 54 D8 0.00254 -0.00340 0.000001000.00000 55 D9 0.02570 -0.01285 0.000001000.00000 56 D10 -0.03273 0.01397 0.000001000.00000 57 D11 -0.02490 0.02451 0.000001000.00000 58 D12 -0.00174 0.01505 0.000001000.00000 59 D13 -0.01222 0.00310 0.000001000.00000 60 D14 -0.00439 0.01364 0.000001000.00000 61 D15 0.01877 0.00418 0.000001000.00000 62 D16 0.14649 0.00366 0.000001000.00000 63 D17 0.21406 0.02546 0.000001000.00000 64 D18 0.05971 -0.19907 0.000001000.00000 65 D19 0.10225 0.02616 0.000001000.00000 66 D20 0.16982 0.04796 0.000001000.00000 67 D21 0.01547 -0.17658 0.000001000.00000 68 D22 0.00344 -0.02109 0.000001000.00000 69 D23 -0.07706 -0.01962 0.000001000.00000 70 D24 0.09143 -0.05063 0.000001000.00000 71 D25 -0.00398 -0.02897 0.000001000.00000 72 D26 -0.08448 -0.02749 0.000001000.00000 73 D27 0.08400 -0.05850 0.000001000.00000 74 D28 -0.00793 -0.02927 0.000001000.00000 75 D29 -0.08843 -0.02780 0.000001000.00000 76 D30 0.08005 -0.05881 0.000001000.00000 77 D31 -0.20527 -0.03022 0.000001000.00000 78 D32 -0.08443 -0.05112 0.000001000.00000 79 D33 -0.23623 -0.01235 0.000001000.00000 80 D34 -0.11538 -0.03325 0.000001000.00000 81 D35 -0.27252 0.18394 0.000001000.00000 82 D36 -0.15168 0.16304 0.000001000.00000 83 D37 0.12045 -0.05899 0.000001000.00000 84 D38 0.12489 0.08522 0.000001000.00000 85 D39 -0.01719 -0.09577 0.000001000.00000 86 D40 0.00615 -0.03466 0.000001000.00000 87 D41 0.01058 0.10956 0.000001000.00000 88 D42 -0.13150 -0.07144 0.000001000.00000 RFO step: Lambda0=5.971396134D-04 Lambda=-1.55359549D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.584 Iteration 1 RMS(Cart)= 0.03500583 RMS(Int)= 0.00650505 Iteration 2 RMS(Cart)= 0.00894774 RMS(Int)= 0.00080547 Iteration 3 RMS(Cart)= 0.00001713 RMS(Int)= 0.00080542 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00080542 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61203 0.00052 0.00000 0.01748 0.01763 2.62966 R2 4.39624 0.00075 0.00000 -0.26111 -0.26122 4.13503 R3 2.05220 0.00014 0.00000 0.00135 0.00135 2.05355 R4 2.05175 0.00004 0.00000 0.00001 0.00001 2.05176 R5 2.64289 -0.00063 0.00000 -0.01584 -0.01565 2.62724 R6 2.06331 -0.00056 0.00000 -0.00357 -0.00357 2.05974 R7 4.26392 -0.00465 0.00000 -0.05131 -0.05120 4.21272 R8 2.05322 0.00004 0.00000 0.00104 0.00104 2.05425 R9 2.05243 -0.00008 0.00000 0.00098 0.00098 2.05342 R10 2.63947 -0.00003 0.00000 -0.01214 -0.01228 2.62719 R11 2.05115 0.00035 0.00000 0.00355 0.00355 2.05469 R12 2.05109 0.00027 0.00000 0.00284 0.00284 2.05393 R13 2.61536 0.00010 0.00000 0.01201 0.01181 2.62718 R14 2.06267 -0.00046 0.00000 -0.00294 -0.00294 2.05973 R15 2.05148 0.00006 0.00000 -0.00004 -0.00004 2.05145 R16 2.05232 0.00014 0.00000 0.00166 0.00166 2.05398 A1 1.77846 -0.00114 0.00000 0.04662 0.04645 1.82491 A2 2.10229 0.00022 0.00000 -0.00742 -0.01013 2.09217 A3 2.09569 -0.00021 0.00000 -0.02437 -0.02725 2.06845 A4 1.75847 0.00054 0.00000 0.03339 0.03353 1.79199 A5 1.52363 0.00088 0.00000 0.03833 0.03896 1.56259 A6 2.01261 -0.00010 0.00000 -0.01698 -0.01952 1.99309 A7 2.15664 -0.00040 0.00000 -0.01271 -0.01410 2.14254 A8 2.04660 0.00024 0.00000 -0.00295 -0.00335 2.04326 A9 2.04293 0.00008 0.00000 -0.00232 -0.00286 2.04007 A10 1.79961 0.00095 0.00000 0.01092 0.01056 1.81017 A11 2.08275 0.00014 0.00000 0.00401 0.00418 2.08692 A12 2.08869 -0.00048 0.00000 -0.01200 -0.01267 2.07601 A13 1.79168 -0.00119 0.00000 -0.01573 -0.01568 1.77600 A14 1.54634 0.00119 0.00000 0.03760 0.03799 1.58433 A15 2.00532 -0.00015 0.00000 -0.00813 -0.00815 1.99717 A16 1.80234 -0.00022 0.00000 0.00778 0.00662 1.80895 A17 1.73045 0.00095 0.00000 0.04412 0.04425 1.77470 A18 1.56867 0.00099 0.00000 -0.00009 0.00026 1.56893 A19 2.08928 0.00041 0.00000 0.00531 0.00446 2.09374 A20 2.08069 -0.00031 0.00000 0.00622 0.00623 2.08692 A21 2.02420 -0.00089 0.00000 -0.03599 -0.03636 1.98784 A22 2.14698 -0.00003 0.00000 0.00659 0.00597 2.15295 A23 2.04786 -0.00021 0.00000 -0.01201 -0.01264 2.03522 A24 2.04940 0.00022 0.00000 -0.01076 -0.01126 2.03814 A25 1.77686 -0.00035 0.00000 0.04834 0.04764 1.82450 A26 1.51376 0.00071 0.00000 0.04140 0.04164 1.55539 A27 1.77289 0.00011 0.00000 0.02441 0.02527 1.79816 A28 2.09436 -0.00017 0.00000 -0.01264 -0.01534 2.07902 A29 2.10244 0.00009 0.00000 -0.01687 -0.01921 2.08324 A30 2.01238 -0.00011 0.00000 -0.01737 -0.01960 1.99278 D1 1.15613 0.00010 0.00000 -0.06023 -0.06077 1.09536 D2 -1.68750 0.00042 0.00000 0.01064 0.01005 -1.67744 D3 3.07922 0.00007 0.00000 0.01074 0.01004 3.08926 D4 0.23560 0.00039 0.00000 0.08162 0.08086 0.31646 D5 -0.48105 -0.00021 0.00000 -0.12717 -0.12622 -0.60727 D6 2.95851 0.00011 0.00000 -0.05630 -0.05539 2.90311 D7 -0.03800 0.00002 0.00000 0.03551 0.03599 -0.00201 D8 -2.13201 0.00006 0.00000 0.03717 0.03701 -2.09500 D9 2.14113 0.00002 0.00000 0.04584 0.04625 2.18738 D10 -2.21192 0.00000 0.00000 0.01316 0.01319 -2.19874 D11 1.97725 0.00004 0.00000 0.01482 0.01421 1.99146 D12 -0.03280 0.00001 0.00000 0.02349 0.02345 -0.00935 D13 2.05958 -0.00008 0.00000 0.02201 0.02254 2.08212 D14 -0.03444 -0.00004 0.00000 0.02367 0.02357 -0.01087 D15 -2.04448 -0.00008 0.00000 0.03234 0.03281 -2.01167 D16 -1.12386 -0.00111 0.00000 0.03109 0.03096 -1.09290 D17 -3.09410 -0.00037 0.00000 0.04101 0.04098 -3.05311 D18 0.55092 0.00074 0.00000 0.07874 0.07845 0.62938 D19 1.72035 -0.00140 0.00000 -0.03974 -0.03982 1.68053 D20 -0.24989 -0.00066 0.00000 -0.02982 -0.02979 -0.27969 D21 -2.88806 0.00045 0.00000 0.00791 0.00768 -2.88038 D22 -0.05264 0.00039 0.00000 0.06482 0.06485 0.01221 D23 -2.21021 -0.00035 0.00000 0.03912 0.03900 -2.17120 D24 2.04287 0.00031 0.00000 0.07229 0.07230 2.11517 D25 2.12200 0.00044 0.00000 0.06714 0.06713 2.18913 D26 -0.03557 -0.00030 0.00000 0.04144 0.04129 0.00571 D27 -2.06568 0.00036 0.00000 0.07460 0.07458 -1.99110 D28 -2.15021 0.00048 0.00000 0.06645 0.06624 -2.08397 D29 1.97540 -0.00026 0.00000 0.04074 0.04039 2.01579 D30 -0.05470 0.00040 0.00000 0.07391 0.07368 0.01898 D31 1.17936 0.00048 0.00000 -0.10215 -0.10224 1.07712 D32 -1.65799 0.00048 0.00000 -0.03850 -0.03841 -1.69640 D33 3.07860 0.00168 0.00000 -0.04005 -0.04037 3.03823 D34 0.24125 0.00167 0.00000 0.02360 0.02346 0.26470 D35 -0.52114 -0.00046 0.00000 -0.10860 -0.10849 -0.62963 D36 2.92469 -0.00047 0.00000 -0.04495 -0.04466 2.88003 D37 -1.12386 -0.00041 0.00000 0.03408 0.03467 -1.08919 D38 0.50038 0.00018 0.00000 0.10835 0.10778 0.60816 D39 -3.06382 -0.00033 0.00000 -0.02308 -0.02197 -3.08579 D40 1.71324 -0.00047 0.00000 -0.02982 -0.02947 1.68377 D41 -2.94570 0.00012 0.00000 0.04445 0.04364 -2.90206 D42 -0.22672 -0.00039 0.00000 -0.08698 -0.08612 -0.31283 Item Value Threshold Converged? Maximum Force 0.004650 0.000450 NO RMS Force 0.000735 0.000300 NO Maximum Displacement 0.114528 0.001800 NO RMS Displacement 0.038704 0.001200 NO Predicted change in Energy=-5.514003D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.803356 -0.097640 -1.760529 2 6 0 -1.645397 0.575670 -2.640329 3 6 0 -1.220416 1.044197 -3.878368 4 6 0 0.351819 2.539388 -3.366365 5 6 0 0.402044 2.500012 -1.977583 6 6 0 0.747005 1.362159 -1.257124 7 1 0 -1.171516 -0.400748 -0.784063 8 1 0 -2.536477 1.039322 -2.217204 9 1 0 -0.165856 3.263971 -1.446665 10 1 0 1.492417 0.685512 -1.663314 11 1 0 0.714877 1.388988 -0.171011 12 1 0 -0.040902 -0.752315 -2.171512 13 1 0 -1.897658 1.635366 -4.489573 14 1 0 -0.500330 0.458572 -4.443403 15 1 0 -0.017280 3.428721 -3.871409 16 1 0 1.076317 1.972878 -3.945594 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391556 0.000000 3 C 2.441920 1.390276 0.000000 4 C 3.296522 2.893473 2.229275 0.000000 5 C 2.871916 2.886926 2.892189 1.390247 0.000000 6 C 2.188162 2.873223 3.292836 2.447640 1.390241 7 H 1.086693 2.150274 3.415404 4.199195 3.509273 8 H 2.122485 1.089968 2.119317 3.451524 3.290279 9 H 3.435891 3.292543 3.457264 2.116189 1.089963 10 H 2.427623 3.288237 3.520595 2.763730 2.140114 11 H 2.653613 3.511398 4.196277 3.415483 2.143816 12 H 1.085745 2.134885 2.744461 3.523807 3.288076 13 H 3.412988 2.146228 1.087064 2.671890 3.513735 14 H 2.756630 2.139150 1.086621 2.493184 3.325962 15 H 4.184370 3.508022 2.670869 1.087298 2.150560 16 H 3.548905 3.326204 2.478297 1.086894 2.146062 6 7 8 9 10 6 C 0.000000 7 H 2.648085 0.000000 8 H 3.436165 2.447614 0.000000 9 H 2.118049 3.857533 3.341053 0.000000 10 H 1.085578 3.008253 4.082152 3.073314 0.000000 11 H 1.086919 2.671604 3.857522 2.432807 1.823846 12 H 2.434729 1.823979 3.072449 4.083083 2.162564 13 H 4.185405 4.289971 2.434547 3.861448 4.514706 14 H 3.539024 3.818336 3.072316 4.118564 3.428037 15 H 3.418962 5.052603 3.846033 2.434872 3.831457 16 H 2.776562 4.547762 4.112315 3.074827 2.653159 11 12 13 14 15 11 H 0.000000 12 H 3.026282 0.000000 13 H 5.053318 3.810770 0.000000 14 H 4.538252 2.615112 1.827430 0.000000 15 H 4.288300 4.513454 2.670967 3.063054 0.000000 16 H 3.836541 3.438346 3.042097 2.242042 1.822344 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 1.095627 1.220406 -0.169243 2 6 0 1.442606 -0.000077 0.402119 3 6 0 1.112865 -1.221448 -0.174414 4 6 0 -1.116403 -1.223767 -0.169057 5 6 0 -1.444305 0.004217 0.394255 6 6 0 -1.092529 1.223753 -0.172982 7 1 0 1.334583 2.146754 0.346199 8 1 0 1.665468 -0.002785 1.469057 9 1 0 -1.675558 0.006568 1.459400 10 1 0 -1.073817 1.317604 -1.254334 11 1 0 -1.337018 2.144882 0.349646 12 1 0 1.088693 1.302558 -1.251853 13 1 0 1.336611 -2.143204 0.356635 14 1 0 1.125060 -1.312296 -1.257161 15 1 0 -1.334329 -2.143375 0.368572 16 1 0 -1.116854 -1.335203 -1.250223 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4477593 3.5432246 2.2611206 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.9355565844 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.97D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\chair boat\boat qst2 opt+freq b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999850 0.000250 0.001111 0.017287 Ang= 1.99 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.542705537 A.U. after 13 cycles NFock= 13 Conv=0.71D-08 -V/T= 2.0101 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 0.003600351 -0.001974551 0.001214282 2 6 -0.002898156 0.003776015 -0.000166547 3 6 -0.000519716 -0.001442388 -0.001378290 4 6 0.001652759 -0.000860003 -0.002403541 5 6 -0.003679915 0.004910202 -0.001367332 6 6 0.001570787 -0.004958309 0.001161312 7 1 -0.000332504 0.000231716 0.000225206 8 1 -0.000224677 0.001212283 0.000943736 9 1 -0.001499151 0.000128527 0.000580737 10 1 0.001374712 0.000394020 -0.000128236 11 1 -0.000254654 -0.000239233 0.000169250 12 1 0.000025014 -0.001126118 -0.000178271 13 1 -0.000045002 -0.000343776 -0.000207700 14 1 0.001374532 0.001066863 0.000190694 15 1 0.000403207 0.000441557 0.000911444 16 1 -0.000547587 -0.001216806 0.000433256 ------------------------------------------------------------------- Cartesian Forces: Max 0.004958309 RMS 0.001692911 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004922435 RMS 0.000929400 Search for a saddle point. Step number 18 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03091 0.00636 0.01021 0.01750 0.02091 Eigenvalues --- 0.02579 0.04037 0.04098 0.04888 0.05436 Eigenvalues --- 0.06063 0.06360 0.06558 0.06638 0.06891 Eigenvalues --- 0.07564 0.08285 0.08316 0.08591 0.09609 Eigenvalues --- 0.09941 0.10688 0.14816 0.15041 0.15123 Eigenvalues --- 0.16708 0.20142 0.24566 0.36002 0.36030 Eigenvalues --- 0.36032 0.36038 0.36058 0.36059 0.36064 Eigenvalues --- 0.36160 0.36367 0.36678 0.39531 0.41409 Eigenvalues --- 0.42715 0.461871000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 D21 D18 D36 1 0.59674 -0.54621 0.16219 0.14982 -0.13222 A25 D38 D35 A18 D41 1 -0.12934 -0.12684 -0.12244 0.12194 -0.12092 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03478 -0.08577 -0.00220 -0.03091 2 R2 -0.49765 0.59674 -0.00050 0.00636 3 R3 0.00488 -0.00217 0.00117 0.01021 4 R4 0.00406 -0.00424 0.00027 0.01750 5 R5 -0.04906 0.06751 -0.00002 0.02091 6 R6 0.00293 -0.00611 0.00037 0.02579 7 R7 0.41645 -0.54621 0.00006 0.04037 8 R8 -0.00155 -0.00132 0.00105 0.04098 9 R9 -0.00116 -0.00199 -0.00069 0.04888 10 R10 -0.06150 0.06988 0.00033 0.05436 11 R11 -0.00130 0.00010 -0.00039 0.06063 12 R12 -0.00129 -0.00143 0.00039 0.06360 13 R13 0.05609 -0.09094 0.00006 0.06558 14 R14 0.00293 -0.00792 -0.00035 0.06638 15 R15 0.00402 -0.00287 0.00147 0.06891 16 R16 0.00493 -0.00161 -0.00032 0.07564 17 A1 0.12957 -0.08700 -0.00107 0.08285 18 A2 -0.03862 0.05119 0.00046 0.08316 19 A3 -0.01619 0.02651 -0.00014 0.08591 20 A4 0.03330 0.00871 0.00048 0.09609 21 A5 -0.03806 -0.11369 -0.00004 0.09941 22 A6 -0.01572 0.02217 -0.00055 0.10688 23 A7 0.00092 0.01021 0.00117 0.14816 24 A8 -0.01427 0.00499 -0.00017 0.15041 25 A9 -0.00042 -0.01145 -0.00068 0.15123 26 A10 -0.05362 0.11119 0.00064 0.16708 27 A11 0.02552 -0.02630 0.00010 0.20142 28 A12 0.03153 -0.04528 -0.00253 0.24566 29 A13 -0.03663 -0.03561 -0.00025 0.36002 30 A14 -0.04252 0.09968 0.00016 0.36030 31 A15 0.01218 -0.02020 0.00002 0.36032 32 A16 0.00352 0.09089 0.00101 0.36038 33 A17 -0.05772 -0.07680 0.00009 0.36058 34 A18 0.05153 0.12194 0.00022 0.36059 35 A19 0.10192 -0.00412 0.00052 0.36064 36 A20 0.08123 -0.02658 0.00050 0.36160 37 A21 -0.19026 -0.03891 0.00005 0.36367 38 A22 -0.02521 0.03277 0.00126 0.36678 39 A23 0.01432 -0.02457 0.00079 0.39531 40 A24 -0.02879 -0.00449 0.00122 0.41409 41 A25 0.16031 -0.12934 0.00054 0.42715 42 A26 -0.06575 -0.08906 0.00698 0.46187 43 A27 0.03825 0.01399 0.000001000.00000 44 A28 -0.00859 0.04358 0.000001000.00000 45 A29 -0.05386 0.04641 0.000001000.00000 46 A30 -0.01230 0.01890 0.000001000.00000 47 D1 -0.05299 -0.06986 0.000001000.00000 48 D2 -0.01010 -0.07902 0.000001000.00000 49 D3 0.06525 -0.09591 0.000001000.00000 50 D4 0.10814 -0.10507 0.000001000.00000 51 D5 -0.07790 0.10679 0.000001000.00000 52 D6 -0.03501 0.09763 0.000001000.00000 53 D7 0.00304 -0.00798 0.000001000.00000 54 D8 0.01000 -0.01051 0.000001000.00000 55 D9 0.03553 -0.00918 0.000001000.00000 56 D10 -0.02957 -0.02972 0.000001000.00000 57 D11 -0.02262 -0.03224 0.000001000.00000 58 D12 0.00292 -0.03092 0.000001000.00000 59 D13 -0.00726 -0.02564 0.000001000.00000 60 D14 -0.00030 -0.02816 0.000001000.00000 61 D15 0.02523 -0.02684 0.000001000.00000 62 D16 0.12944 -0.02013 0.000001000.00000 63 D17 0.20089 -0.04180 0.000001000.00000 64 D18 0.05729 0.14982 0.000001000.00000 65 D19 0.08390 -0.00776 0.000001000.00000 66 D20 0.15535 -0.02943 0.000001000.00000 67 D21 0.01175 0.16219 0.000001000.00000 68 D22 0.01353 -0.00649 0.000001000.00000 69 D23 -0.07585 -0.00644 0.000001000.00000 70 D24 0.11285 0.01292 0.000001000.00000 71 D25 0.00311 -0.00450 0.000001000.00000 72 D26 -0.08627 -0.00445 0.000001000.00000 73 D27 0.10243 0.01491 0.000001000.00000 74 D28 0.00145 -0.00571 0.000001000.00000 75 D29 -0.08793 -0.00566 0.000001000.00000 76 D30 0.10078 0.01370 0.000001000.00000 77 D31 -0.20256 0.06968 0.000001000.00000 78 D32 -0.07358 0.05990 0.000001000.00000 79 D33 -0.22169 0.03676 0.000001000.00000 80 D34 -0.09271 0.02698 0.000001000.00000 81 D35 -0.29243 -0.12244 0.000001000.00000 82 D36 -0.16346 -0.13222 0.000001000.00000 83 D37 0.11626 0.04173 0.000001000.00000 84 D38 0.13035 -0.12684 0.000001000.00000 85 D39 -0.02105 0.09404 0.000001000.00000 86 D40 -0.00456 0.04764 0.000001000.00000 87 D41 0.00953 -0.12092 0.000001000.00000 88 D42 -0.14186 0.09995 0.000001000.00000 RFO step: Lambda0=1.552266269D-04 Lambda=-4.33512844D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01417413 RMS(Int)= 0.00014928 Iteration 2 RMS(Cart)= 0.00014845 RMS(Int)= 0.00007935 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00007935 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62966 0.00391 0.00000 -0.00172 -0.00173 2.62793 R2 4.13503 -0.00113 0.00000 0.09859 0.09859 4.23361 R3 2.05355 0.00025 0.00000 0.00011 0.00011 2.05367 R4 2.05176 0.00076 0.00000 0.00151 0.00151 2.05327 R5 2.62724 0.00121 0.00000 0.00726 0.00730 2.63454 R6 2.05974 0.00107 0.00000 0.00201 0.00201 2.06175 R7 4.21272 -0.00065 0.00000 -0.00503 -0.00503 4.20769 R8 2.05425 -0.00004 0.00000 -0.00043 -0.00043 2.05382 R9 2.05342 0.00024 0.00000 0.00004 0.00004 2.05346 R10 2.62719 0.00069 0.00000 0.00634 0.00630 2.63348 R11 2.05469 -0.00020 0.00000 -0.00073 -0.00073 2.05396 R12 2.05393 0.00004 0.00000 -0.00006 -0.00006 2.05387 R13 2.62718 0.00492 0.00000 -0.00012 -0.00012 2.62706 R14 2.05973 0.00115 0.00000 0.00196 0.00196 2.06169 R15 2.05145 0.00075 0.00000 0.00157 0.00157 2.05301 R16 2.05398 0.00017 0.00000 -0.00007 -0.00007 2.05391 A1 1.82491 -0.00026 0.00000 -0.01735 -0.01739 1.80752 A2 2.09217 -0.00012 0.00000 0.00166 0.00138 2.09354 A3 2.06845 0.00002 0.00000 0.01094 0.01075 2.07920 A4 1.79199 -0.00040 0.00000 -0.01057 -0.01060 1.78139 A5 1.56259 0.00108 0.00000 -0.00408 -0.00397 1.55862 A6 1.99309 -0.00007 0.00000 0.00530 0.00514 1.99824 A7 2.14254 -0.00113 0.00000 0.00329 0.00321 2.14575 A8 2.04326 0.00060 0.00000 0.00114 0.00111 2.04437 A9 2.04007 0.00064 0.00000 0.00082 0.00080 2.04087 A10 1.81017 -0.00012 0.00000 -0.00070 -0.00074 1.80943 A11 2.08692 0.00015 0.00000 0.00078 0.00076 2.08769 A12 2.07601 0.00034 0.00000 0.00400 0.00396 2.07998 A13 1.77600 -0.00035 0.00000 0.00153 0.00156 1.77756 A14 1.58433 -0.00041 0.00000 -0.01386 -0.01384 1.57049 A15 1.99717 -0.00004 0.00000 0.00177 0.00174 1.99891 A16 1.80895 -0.00001 0.00000 0.00036 0.00017 1.80913 A17 1.77470 -0.00007 0.00000 -0.00745 -0.00743 1.76728 A18 1.56893 0.00010 0.00000 -0.00236 -0.00226 1.56667 A19 2.09374 -0.00059 0.00000 -0.00120 -0.00117 2.09257 A20 2.08692 0.00010 0.00000 -0.00269 -0.00270 2.08423 A21 1.98784 0.00053 0.00000 0.00888 0.00885 1.99669 A22 2.15295 -0.00137 0.00000 -0.00315 -0.00322 2.14973 A23 2.03522 0.00070 0.00000 0.00405 0.00401 2.03923 A24 2.03814 0.00074 0.00000 0.00366 0.00366 2.04180 A25 1.82450 -0.00038 0.00000 -0.02237 -0.02242 1.80209 A26 1.55539 0.00146 0.00000 0.00054 0.00055 1.55595 A27 1.79816 -0.00064 0.00000 -0.01065 -0.01057 1.78759 A28 2.07902 -0.00027 0.00000 0.00513 0.00500 2.08402 A29 2.08324 0.00017 0.00000 0.00727 0.00689 2.09013 A30 1.99278 -0.00010 0.00000 0.00548 0.00535 1.99813 D1 1.09536 0.00114 0.00000 0.01589 0.01584 1.11119 D2 -1.67744 0.00067 0.00000 -0.00049 -0.00054 -1.67799 D3 3.08926 0.00037 0.00000 -0.00963 -0.00968 3.07958 D4 0.31646 -0.00010 0.00000 -0.02601 -0.02605 0.29040 D5 -0.60727 0.00000 0.00000 0.02718 0.02727 -0.58000 D6 2.90311 -0.00047 0.00000 0.01080 0.01089 2.91401 D7 -0.00201 -0.00003 0.00000 -0.00339 -0.00336 -0.00537 D8 -2.09500 -0.00012 0.00000 -0.00595 -0.00590 -2.10090 D9 2.18738 -0.00033 0.00000 -0.01077 -0.01061 2.17677 D10 -2.19874 0.00042 0.00000 0.00791 0.00781 -2.19093 D11 1.99146 0.00033 0.00000 0.00535 0.00527 1.99673 D12 -0.00935 0.00013 0.00000 0.00052 0.00056 -0.00879 D13 2.08212 0.00027 0.00000 0.00444 0.00442 2.08654 D14 -0.01087 0.00018 0.00000 0.00188 0.00188 -0.00899 D15 -2.01167 -0.00002 0.00000 -0.00294 -0.00283 -2.01450 D16 -1.09290 -0.00118 0.00000 -0.01553 -0.01553 -1.10843 D17 -3.05311 -0.00074 0.00000 -0.01734 -0.01733 -3.07044 D18 0.62938 -0.00163 0.00000 -0.03112 -0.03114 0.59824 D19 1.68053 -0.00072 0.00000 0.00088 0.00088 1.68141 D20 -0.27969 -0.00028 0.00000 -0.00093 -0.00092 -0.28060 D21 -2.88038 -0.00116 0.00000 -0.01471 -0.01473 -2.89511 D22 0.01221 -0.00028 0.00000 -0.01512 -0.01510 -0.00289 D23 -2.17120 0.00041 0.00000 -0.01065 -0.01062 -2.18182 D24 2.11517 -0.00016 0.00000 -0.01853 -0.01851 2.09666 D25 2.18913 -0.00032 0.00000 -0.01387 -0.01388 2.17525 D26 0.00571 0.00037 0.00000 -0.00940 -0.00939 -0.00368 D27 -1.99110 -0.00020 0.00000 -0.01728 -0.01729 -2.00838 D28 -2.08397 -0.00050 0.00000 -0.01516 -0.01516 -2.09913 D29 2.01579 0.00019 0.00000 -0.01068 -0.01068 2.00512 D30 0.01898 -0.00038 0.00000 -0.01856 -0.01857 0.00041 D31 1.07712 0.00135 0.00000 0.03824 0.03829 1.11541 D32 -1.69640 0.00095 0.00000 0.02320 0.02327 -1.67313 D33 3.03823 0.00096 0.00000 0.02852 0.02850 3.06673 D34 0.26470 0.00057 0.00000 0.01349 0.01349 0.27819 D35 -0.62963 0.00120 0.00000 0.04171 0.04175 -0.58789 D36 2.88003 0.00081 0.00000 0.02667 0.02673 2.90676 D37 -1.08919 -0.00118 0.00000 -0.01923 -0.01912 -1.10831 D38 0.60816 0.00024 0.00000 -0.03018 -0.03020 0.57796 D39 -3.08579 -0.00019 0.00000 0.00681 0.00694 -3.07885 D40 1.68377 -0.00079 0.00000 -0.00409 -0.00402 1.67975 D41 -2.90206 0.00062 0.00000 -0.01505 -0.01510 -2.91716 D42 -0.31283 0.00020 0.00000 0.02195 0.02205 -0.29079 Item Value Threshold Converged? Maximum Force 0.004922 0.000450 NO RMS Force 0.000929 0.000300 NO Maximum Displacement 0.045701 0.001800 NO RMS Displacement 0.014175 0.001200 NO Predicted change in Energy=-1.427325D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.815774 -0.117360 -1.769176 2 6 0 -1.648812 0.578571 -2.638436 3 6 0 -1.224949 1.049911 -3.880129 4 6 0 0.354865 2.533293 -3.368688 5 6 0 0.395609 2.503579 -1.976022 6 6 0 0.769077 1.378508 -1.249842 7 1 0 -1.179726 -0.412434 -0.788613 8 1 0 -2.537145 1.044922 -2.209796 9 1 0 -0.186438 3.261681 -1.449920 10 1 0 1.516602 0.704073 -1.658042 11 1 0 0.725137 1.398235 -0.164026 12 1 0 -0.048435 -0.768120 -2.179392 13 1 0 -1.901292 1.644947 -4.488163 14 1 0 -0.499057 0.472516 -4.446247 15 1 0 -0.011746 3.418924 -3.881160 16 1 0 1.077375 1.952809 -3.936392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390642 0.000000 3 C 2.446644 1.394138 0.000000 4 C 3.309803 2.892911 2.226613 0.000000 5 C 2.894746 2.885153 2.892227 1.393578 0.000000 6 C 2.240331 2.900738 3.317005 2.448389 1.390180 7 H 1.086753 2.150344 3.420229 4.205836 3.520617 8 H 2.123244 1.091032 2.124121 3.452825 3.283804 9 H 3.451943 3.278749 3.446208 2.122553 1.091000 10 H 2.475294 3.316138 3.545896 2.760795 2.143819 11 H 2.692200 3.525648 4.211126 3.419842 2.147954 12 H 1.086542 2.141379 2.753531 3.532195 3.307952 13 H 3.417158 2.149975 1.086836 2.670698 3.510535 14 H 2.759523 2.145079 1.086644 2.477321 3.320791 15 H 4.196695 3.505989 2.661595 1.086911 2.152520 16 H 3.544917 3.317426 2.473679 1.086861 2.147370 6 7 8 9 10 6 C 0.000000 7 H 2.686640 0.000000 8 H 3.458886 2.446678 0.000000 9 H 2.121174 3.863038 3.319225 0.000000 10 H 1.086408 3.045106 4.105298 3.079775 0.000000 11 H 1.086884 2.701320 3.866845 2.440680 1.827665 12 H 2.477983 1.827730 3.079241 4.097617 2.210995 13 H 4.205780 4.294199 2.440347 3.845189 4.536169 14 H 3.556120 3.824229 3.079474 4.105502 3.448273 15 H 3.420061 5.060368 3.847984 2.442575 3.827338 16 H 2.764492 4.538434 4.107327 3.081057 2.634984 11 12 13 14 15 11 H 0.000000 12 H 3.058301 0.000000 13 H 5.065289 3.819214 0.000000 14 H 4.548958 2.623141 1.828282 0.000000 15 H 4.294562 4.519812 2.661923 3.039428 0.000000 16 H 3.829147 3.428987 3.044944 2.221791 1.827219 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 1.103989 1.234700 -0.175969 2 6 0 1.443263 0.017288 0.404279 3 6 0 1.127569 -1.211829 -0.172983 4 6 0 -1.098916 -1.235524 -0.175996 5 6 0 -1.441704 -0.015487 0.403718 6 6 0 -1.136228 1.212577 -0.171733 7 1 0 1.322993 2.163424 0.344168 8 1 0 1.662949 0.019481 1.472962 9 1 0 -1.656025 -0.021353 1.473444 10 1 0 -1.123064 1.305978 -1.254039 11 1 0 -1.378103 2.131011 0.356749 12 1 0 1.087892 1.318096 -1.259186 13 1 0 1.359761 -2.130591 0.359159 14 1 0 1.129689 -1.304709 -1.255648 15 1 0 -1.301960 -2.162875 0.353313 16 1 0 -1.091969 -1.328818 -1.258823 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4312608 3.5053771 2.2462187 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.3290240404 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.00D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\chair boat\boat qst2 opt+freq b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 -0.000515 -0.000734 -0.006230 Ang= -0.72 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.542906853 A.U. after 12 cycles NFock= 12 Conv=0.93D-08 -V/T= 2.0103 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 0.000679569 -0.001059185 -0.000523799 2 6 -0.000945848 0.001404147 0.000541363 3 6 0.001708401 0.000512691 0.000482267 4 6 -0.001236429 -0.002299302 -0.001470665 5 6 -0.001415740 0.001576807 0.000155447 6 6 0.000871842 -0.000988743 -0.000425190 7 1 -0.000168437 0.000125171 0.000009794 8 1 0.000441262 0.000775595 0.000521951 9 1 -0.000759674 -0.000329487 0.000092878 10 1 0.000130546 0.000152057 -0.000213018 11 1 -0.000219063 -0.000089959 -0.000040241 12 1 0.000122281 0.000079656 -0.000034343 13 1 -0.000136132 -0.000357222 -0.000198374 14 1 0.000130398 0.000067212 0.000126354 15 1 0.000653784 0.000393943 0.000475589 16 1 0.000143239 0.000036620 0.000499987 ------------------------------------------------------------------- Cartesian Forces: Max 0.002299302 RMS 0.000751660 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001810641 RMS 0.000417545 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 16 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03173 0.00677 0.01166 0.01768 0.02080 Eigenvalues --- 0.02498 0.03957 0.04023 0.04908 0.05476 Eigenvalues --- 0.06042 0.06386 0.06494 0.06608 0.06829 Eigenvalues --- 0.07579 0.08222 0.08296 0.08520 0.09582 Eigenvalues --- 0.09799 0.10619 0.14598 0.15104 0.15146 Eigenvalues --- 0.16558 0.20044 0.24096 0.36000 0.36030 Eigenvalues --- 0.36032 0.36035 0.36057 0.36058 0.36064 Eigenvalues --- 0.36163 0.36367 0.36647 0.39548 0.41394 Eigenvalues --- 0.42719 0.459571000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 D21 A25 D38 1 0.60245 -0.55314 0.14472 -0.13437 -0.13285 D18 D41 A18 D5 D36 1 0.13177 -0.12421 0.12328 0.11497 -0.11160 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03569 -0.08749 0.00065 -0.03173 2 R2 -0.49711 0.60245 0.00001 0.00677 3 R3 0.00511 -0.00194 0.00046 0.01166 4 R4 0.00444 -0.00348 -0.00009 0.01768 5 R5 -0.05034 0.06746 -0.00016 0.02080 6 R6 0.00347 -0.00542 0.00050 0.02498 7 R7 0.42035 -0.55314 0.00062 0.03957 8 R8 -0.00150 -0.00141 0.00018 0.04023 9 R9 -0.00105 -0.00203 -0.00008 0.04908 10 R10 -0.06136 0.06939 -0.00014 0.05476 11 R11 -0.00129 -0.00023 0.00016 0.06042 12 R12 -0.00118 -0.00199 -0.00008 0.06386 13 R13 0.05588 -0.08993 0.00034 0.06494 14 R14 0.00347 -0.00710 -0.00027 0.06608 15 R15 0.00440 -0.00193 0.00028 0.06829 16 R16 0.00514 -0.00177 -0.00014 0.07579 17 A1 0.13330 -0.09352 0.00026 0.08222 18 A2 -0.03709 0.04517 -0.00006 0.08296 19 A3 -0.01290 0.02904 0.00002 0.08520 20 A4 0.03269 0.00410 0.00010 0.09582 21 A5 -0.04358 -0.10647 -0.00054 0.09799 22 A6 -0.01460 0.02215 -0.00061 0.10619 23 A7 0.00105 0.00459 0.00134 0.14598 24 A8 -0.01449 0.00600 0.00027 0.15104 25 A9 -0.00020 -0.00694 -0.00034 0.15146 26 A10 -0.04961 0.10824 0.00093 0.16558 27 A11 0.02627 -0.02439 -0.00063 0.20044 28 A12 0.03083 -0.04359 -0.00275 0.24096 29 A13 -0.03812 -0.03389 -0.00011 0.36000 30 A14 -0.04849 0.09501 0.00000 0.36030 31 A15 0.01189 -0.01866 -0.00004 0.36032 32 A16 0.00479 0.08697 0.00007 0.36035 33 A17 -0.05810 -0.06930 0.00004 0.36057 34 A18 0.04267 0.12328 -0.00003 0.36058 35 A19 0.09887 -0.00704 0.00000 0.36064 36 A20 0.07913 -0.03045 -0.00020 0.36163 37 A21 -0.18097 -0.03255 -0.00001 0.36367 38 A22 -0.02383 0.02387 0.00058 0.36647 39 A23 0.01431 -0.01872 0.00012 0.39548 40 A24 -0.02816 -0.00124 0.00020 0.41394 41 A25 0.16215 -0.13437 -0.00044 0.42719 42 A26 -0.06881 -0.07701 0.00122 0.45957 43 A27 0.03656 0.00534 0.000001000.00000 44 A28 -0.00692 0.03995 0.000001000.00000 45 A29 -0.04991 0.04371 0.000001000.00000 46 A30 -0.01150 0.01938 0.000001000.00000 47 D1 -0.05847 -0.05752 0.000001000.00000 48 D2 -0.01379 -0.06806 0.000001000.00000 49 D3 0.06082 -0.09752 0.000001000.00000 50 D4 0.10550 -0.10807 0.000001000.00000 51 D5 -0.08150 0.11497 0.000001000.00000 52 D6 -0.03681 0.10443 0.000001000.00000 53 D7 0.00218 -0.00715 0.000001000.00000 54 D8 0.00815 -0.01217 0.000001000.00000 55 D9 0.03306 -0.01437 0.000001000.00000 56 D10 -0.02861 -0.01898 0.000001000.00000 57 D11 -0.02264 -0.02399 0.000001000.00000 58 D12 0.00227 -0.02620 0.000001000.00000 59 D13 -0.00641 -0.01757 0.000001000.00000 60 D14 -0.00044 -0.02258 0.000001000.00000 61 D15 0.02447 -0.02479 0.000001000.00000 62 D16 0.13668 -0.03182 0.000001000.00000 63 D17 0.20687 -0.05463 0.000001000.00000 64 D18 0.05932 0.13177 0.000001000.00000 65 D19 0.08940 -0.01888 0.000001000.00000 66 D20 0.15959 -0.04168 0.000001000.00000 67 D21 0.01204 0.14472 0.000001000.00000 68 D22 0.01092 -0.01222 0.000001000.00000 69 D23 -0.07539 -0.01010 0.000001000.00000 70 D24 0.10563 0.00248 0.000001000.00000 71 D25 0.00225 -0.00840 0.000001000.00000 72 D26 -0.08406 -0.00628 0.000001000.00000 73 D27 0.09696 0.00631 0.000001000.00000 74 D28 -0.00050 -0.00887 0.000001000.00000 75 D29 -0.08681 -0.00675 0.000001000.00000 76 D30 0.09421 0.00583 0.000001000.00000 77 D31 -0.20554 0.08975 0.000001000.00000 78 D32 -0.07791 0.07787 0.000001000.00000 79 D33 -0.22634 0.06170 0.000001000.00000 80 D34 -0.09871 0.04982 0.000001000.00000 81 D35 -0.28462 -0.09972 0.000001000.00000 82 D36 -0.15699 -0.11160 0.000001000.00000 83 D37 0.11822 0.02639 0.000001000.00000 84 D38 0.13087 -0.13285 0.000001000.00000 85 D39 -0.01960 0.09472 0.000001000.00000 86 D40 -0.00164 0.03502 0.000001000.00000 87 D41 0.01101 -0.12421 0.000001000.00000 88 D42 -0.13946 0.10336 0.000001000.00000 RFO step: Lambda0=1.344261177D-05 Lambda=-1.09718502D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00626862 RMS(Int)= 0.00002684 Iteration 2 RMS(Cart)= 0.00002848 RMS(Int)= 0.00000757 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000757 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62793 0.00016 0.00000 0.00033 0.00033 2.62827 R2 4.23361 -0.00073 0.00000 -0.00782 -0.00782 4.22579 R3 2.05367 0.00003 0.00000 0.00009 0.00009 2.05376 R4 2.05327 0.00005 0.00000 0.00031 0.00031 2.05358 R5 2.63454 -0.00002 0.00000 -0.00195 -0.00195 2.63259 R6 2.06175 0.00018 0.00000 0.00011 0.00011 2.06186 R7 4.20769 -0.00181 0.00000 0.00886 0.00886 4.21655 R8 2.05382 0.00000 0.00000 -0.00002 -0.00002 2.05380 R9 2.05346 -0.00001 0.00000 -0.00007 -0.00007 2.05339 R10 2.63348 -0.00014 0.00000 -0.00202 -0.00202 2.63146 R11 2.05396 -0.00012 0.00000 -0.00005 -0.00005 2.05391 R12 2.05387 -0.00019 0.00000 -0.00018 -0.00018 2.05370 R13 2.62706 0.00057 0.00000 0.00131 0.00130 2.62836 R14 2.06169 0.00022 0.00000 0.00018 0.00018 2.06187 R15 2.05301 0.00008 0.00000 0.00037 0.00037 2.05339 R16 2.05391 -0.00003 0.00000 -0.00008 -0.00008 2.05383 A1 1.80752 -0.00040 0.00000 -0.00134 -0.00135 1.80618 A2 2.09354 0.00001 0.00000 -0.00372 -0.00373 2.08982 A3 2.07920 0.00004 0.00000 0.00276 0.00276 2.08196 A4 1.78139 -0.00015 0.00000 -0.00289 -0.00290 1.77849 A5 1.55862 0.00041 0.00000 0.00546 0.00546 1.56409 A6 1.99824 0.00004 0.00000 0.00081 0.00081 1.99905 A7 2.14575 -0.00092 0.00000 -0.00118 -0.00119 2.14456 A8 2.04437 0.00038 0.00000 -0.00089 -0.00089 2.04348 A9 2.04087 0.00056 0.00000 0.00106 0.00106 2.04192 A10 1.80943 0.00019 0.00000 -0.00406 -0.00407 1.80536 A11 2.08769 0.00004 0.00000 0.00138 0.00138 2.08907 A12 2.07998 -0.00012 0.00000 0.00129 0.00127 2.08125 A13 1.77756 -0.00034 0.00000 0.00208 0.00209 1.77965 A14 1.57049 0.00035 0.00000 -0.00553 -0.00552 1.56497 A15 1.99891 -0.00002 0.00000 0.00109 0.00109 2.00000 A16 1.80913 -0.00011 0.00000 -0.00378 -0.00380 1.80533 A17 1.76728 0.00021 0.00000 0.00652 0.00654 1.77381 A18 1.56667 0.00061 0.00000 -0.00404 -0.00406 1.56261 A19 2.09257 -0.00031 0.00000 -0.00058 -0.00058 2.09199 A20 2.08423 -0.00018 0.00000 -0.00241 -0.00242 2.08181 A21 1.99669 0.00017 0.00000 0.00373 0.00374 2.00043 A22 2.14973 -0.00106 0.00000 -0.00505 -0.00506 2.14467 A23 2.03923 0.00059 0.00000 0.00321 0.00321 2.04245 A24 2.04180 0.00049 0.00000 0.00112 0.00112 2.04292 A25 1.80209 -0.00002 0.00000 -0.00049 -0.00051 1.80157 A26 1.55595 0.00050 0.00000 0.00823 0.00824 1.56419 A27 1.78759 -0.00049 0.00000 -0.00518 -0.00518 1.78241 A28 2.08402 -0.00012 0.00000 -0.00198 -0.00199 2.08202 A29 2.09013 0.00007 0.00000 -0.00026 -0.00026 2.08987 A30 1.99813 0.00007 0.00000 0.00121 0.00122 1.99935 D1 1.11119 0.00068 0.00000 0.00588 0.00588 1.11708 D2 -1.67799 0.00045 0.00000 0.00897 0.00896 -1.66902 D3 3.07958 0.00021 0.00000 -0.00060 -0.00060 3.07899 D4 0.29040 -0.00002 0.00000 0.00248 0.00249 0.29289 D5 -0.58000 0.00042 0.00000 -0.00067 -0.00067 -0.58067 D6 2.91401 0.00019 0.00000 0.00242 0.00242 2.91642 D7 -0.00537 -0.00002 0.00000 0.00282 0.00282 -0.00256 D8 -2.10090 -0.00002 0.00000 0.00276 0.00276 -2.09814 D9 2.17677 -0.00017 0.00000 0.00003 0.00003 2.17680 D10 -2.19093 0.00021 0.00000 0.00883 0.00883 -2.18210 D11 1.99673 0.00020 0.00000 0.00878 0.00877 2.00550 D12 -0.00879 0.00005 0.00000 0.00604 0.00604 -0.00274 D13 2.08654 0.00008 0.00000 0.00700 0.00700 2.09354 D14 -0.00899 0.00008 0.00000 0.00694 0.00694 -0.00205 D15 -2.01450 -0.00007 0.00000 0.00420 0.00421 -2.01029 D16 -1.10843 -0.00091 0.00000 -0.00498 -0.00497 -1.11340 D17 -3.07044 -0.00064 0.00000 -0.00537 -0.00536 -3.07580 D18 0.59824 -0.00043 0.00000 -0.01356 -0.01356 0.58468 D19 1.68141 -0.00071 0.00000 -0.00842 -0.00841 1.67299 D20 -0.28060 -0.00045 0.00000 -0.00881 -0.00880 -0.28941 D21 -2.89511 -0.00023 0.00000 -0.01700 -0.01700 -2.91212 D22 -0.00289 -0.00012 0.00000 -0.00207 -0.00208 -0.00496 D23 -2.18182 0.00017 0.00000 -0.00271 -0.00270 -2.18452 D24 2.09666 -0.00016 0.00000 -0.00622 -0.00621 2.09045 D25 2.17525 -0.00014 0.00000 -0.00134 -0.00134 2.17391 D26 -0.00368 0.00015 0.00000 -0.00197 -0.00197 -0.00565 D27 -2.00838 -0.00018 0.00000 -0.00548 -0.00548 -2.01386 D28 -2.09913 -0.00012 0.00000 -0.00129 -0.00131 -2.10044 D29 2.00512 0.00017 0.00000 -0.00193 -0.00193 2.00318 D30 0.00041 -0.00015 0.00000 -0.00544 -0.00544 -0.00503 D31 1.11541 0.00075 0.00000 0.00779 0.00778 1.12319 D32 -1.67313 0.00058 0.00000 0.00980 0.00980 -1.66333 D33 3.06673 0.00079 0.00000 0.01297 0.01296 3.07969 D34 0.27819 0.00061 0.00000 0.01498 0.01498 0.29317 D35 -0.58789 0.00015 0.00000 0.01565 0.01564 -0.57225 D36 2.90676 -0.00003 0.00000 0.01766 0.01766 2.92442 D37 -1.10831 -0.00073 0.00000 -0.00976 -0.00976 -1.11807 D38 0.57796 -0.00019 0.00000 -0.00088 -0.00089 0.57707 D39 -3.07885 -0.00013 0.00000 -0.00277 -0.00277 -3.08162 D40 1.67975 -0.00054 0.00000 -0.01138 -0.01139 1.66836 D41 -2.91716 0.00000 0.00000 -0.00251 -0.00252 -2.91968 D42 -0.29079 0.00006 0.00000 -0.00440 -0.00440 -0.29518 Item Value Threshold Converged? Maximum Force 0.001811 0.000450 NO RMS Force 0.000418 0.000300 NO Maximum Displacement 0.027040 0.001800 NO RMS Displacement 0.006274 0.001200 NO Predicted change in Energy=-4.826019D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.813627 -0.116561 -1.770349 2 6 0 -1.648075 0.581295 -2.636993 3 6 0 -1.227029 1.047750 -3.880327 4 6 0 0.356061 2.534240 -3.367610 5 6 0 0.389768 2.504035 -1.975838 6 6 0 0.768448 1.377077 -1.253976 7 1 0 -1.177507 -0.406233 -0.788097 8 1 0 -2.530687 1.054189 -2.203579 9 1 0 -0.200747 3.255339 -1.449221 10 1 0 1.521722 0.710637 -1.665252 11 1 0 0.722808 1.391817 -0.168192 12 1 0 -0.050294 -0.772441 -2.180318 13 1 0 -1.903617 1.640464 -4.490332 14 1 0 -0.496384 0.473296 -4.443247 15 1 0 -0.002754 3.422430 -3.881110 16 1 0 1.077206 1.946719 -3.929601 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390819 0.000000 3 C 2.445103 1.393104 0.000000 4 C 3.308498 2.892120 2.231301 0.000000 5 C 2.891004 2.878690 2.891691 1.392508 0.000000 6 C 2.236193 2.895788 3.314831 2.444696 1.390869 7 H 1.086802 2.148270 3.417369 4.201441 3.512369 8 H 2.122884 1.091091 2.123923 3.446568 3.268482 9 H 3.442158 3.264364 3.440491 2.123731 1.091096 10 H 2.479749 3.317924 3.546242 2.753600 2.143375 11 H 2.683793 3.517529 4.207159 3.417003 2.148378 12 H 1.086706 2.143375 2.754601 3.536796 3.312214 13 H 3.416653 2.149885 1.086825 2.676842 3.511132 14 H 2.755532 2.144903 1.086608 2.476116 3.316214 15 H 4.199677 3.510977 2.671695 1.086882 2.151183 16 H 3.534791 3.310948 2.473878 1.086769 2.144846 6 7 8 9 10 6 C 0.000000 7 H 2.680295 0.000000 8 H 3.448230 2.442851 0.000000 9 H 2.122575 3.846850 3.292831 0.000000 10 H 1.086605 3.050023 4.102418 3.080434 0.000000 11 H 1.086843 2.688580 3.852534 2.442683 1.828513 12 H 2.479693 1.828387 3.080498 4.096358 2.221722 13 H 4.205152 4.292173 2.442575 3.841346 4.536364 14 H 3.547967 3.820683 3.080898 4.097725 3.441851 15 H 3.417610 5.060182 3.848781 2.445650 3.819407 16 H 2.752961 4.526496 4.097884 3.081872 2.617779 11 12 13 14 15 11 H 0.000000 12 H 3.054562 0.000000 13 H 5.063677 3.820089 0.000000 14 H 4.539405 2.621393 1.828880 0.000000 15 H 4.293668 4.526798 2.675786 3.042542 0.000000 16 H 3.818601 3.424190 3.048527 2.216076 1.829314 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 1.104978 1.231407 -0.177019 2 6 0 1.440281 0.013924 0.405807 3 6 0 1.127192 -1.213593 -0.173777 4 6 0 -1.104034 -1.231605 -0.176838 5 6 0 -1.438285 -0.012717 0.407685 6 6 0 -1.131136 1.212939 -0.173645 7 1 0 1.322228 2.158154 0.347462 8 1 0 1.650369 0.016853 1.476476 9 1 0 -1.642294 -0.016307 1.479533 10 1 0 -1.126319 1.301348 -1.256638 11 1 0 -1.366234 2.133772 0.353633 12 1 0 1.095341 1.317484 -1.260268 13 1 0 1.359240 -2.133851 0.355814 14 1 0 1.123070 -1.303759 -1.256630 15 1 0 -1.316410 -2.159603 0.347593 16 1 0 -1.092969 -1.316216 -1.260251 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4353360 3.5095995 2.2512089 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.4378282872 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.00D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\chair boat\boat qst2 opt+freq b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000112 -0.000061 0.001163 Ang= -0.13 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.542980200 A.U. after 11 cycles NFock= 11 Conv=0.45D-08 -V/T= 2.0103 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 0.001147503 -0.000662986 0.000482361 2 6 -0.000866867 0.001356244 -0.000213364 3 6 0.001148288 0.000368872 0.000357278 4 6 -0.000870376 -0.001433020 -0.000865047 5 6 -0.000978333 0.001156305 -0.000048222 6 6 0.000132522 -0.001280003 -0.000096285 7 1 0.000021330 -0.000108317 0.000007968 8 1 0.000291044 0.000509762 0.000275998 9 1 -0.000394988 -0.000167922 -0.000035549 10 1 0.000022905 0.000125389 -0.000090594 11 1 -0.000046982 -0.000127706 -0.000011053 12 1 -0.000049271 0.000140432 -0.000111036 13 1 -0.000016532 -0.000188503 -0.000147748 14 1 -0.000119891 -0.000126127 0.000065173 15 1 0.000321836 0.000066571 0.000125930 16 1 0.000257813 0.000371007 0.000304190 ------------------------------------------------------------------- Cartesian Forces: Max 0.001433020 RMS 0.000557851 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001164771 RMS 0.000322420 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 16 17 18 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02865 0.00607 0.01415 0.01802 0.01950 Eigenvalues --- 0.02200 0.03698 0.04032 0.04939 0.05465 Eigenvalues --- 0.06047 0.06407 0.06444 0.06598 0.06832 Eigenvalues --- 0.07589 0.08192 0.08287 0.08492 0.09562 Eigenvalues --- 0.09694 0.10590 0.14005 0.15077 0.15113 Eigenvalues --- 0.16361 0.19908 0.23083 0.35999 0.36030 Eigenvalues --- 0.36032 0.36037 0.36057 0.36058 0.36064 Eigenvalues --- 0.36162 0.36367 0.36614 0.39536 0.41344 Eigenvalues --- 0.42715 0.455021000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 D38 A25 D41 1 0.64952 -0.50963 -0.14061 -0.13853 -0.13267 D21 D4 D18 A5 D5 1 0.12798 -0.11749 0.11671 -0.10992 0.10921 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03576 -0.09093 -0.00003 -0.02865 2 R2 -0.49963 0.64952 0.00023 0.00607 3 R3 0.00514 -0.00245 0.00055 0.01415 4 R4 0.00450 -0.00283 0.00036 0.01802 5 R5 -0.05086 0.06783 0.00043 0.01950 6 R6 0.00352 -0.00514 0.00033 0.02200 7 R7 0.42225 -0.50963 0.00044 0.03698 8 R8 -0.00149 -0.00149 0.00002 0.04032 9 R9 -0.00104 -0.00180 0.00009 0.04939 10 R10 -0.06172 0.06852 -0.00019 0.05465 11 R11 -0.00129 -0.00001 0.00006 0.06047 12 R12 -0.00119 -0.00079 -0.00014 0.06407 13 R13 0.05614 -0.09371 -0.00014 0.06444 14 R14 0.00353 -0.00661 -0.00010 0.06598 15 R15 0.00448 -0.00177 0.00010 0.06832 16 R16 0.00515 -0.00196 -0.00006 0.07589 17 A1 0.13403 -0.09161 -0.00016 0.08192 18 A2 -0.03723 0.04158 0.00003 0.08287 19 A3 -0.01296 0.03454 0.00002 0.08492 20 A4 0.03273 0.00100 0.00012 0.09562 21 A5 -0.04362 -0.10992 -0.00042 0.09694 22 A6 -0.01462 0.02295 -0.00014 0.10590 23 A7 0.00052 0.01445 0.00143 0.14005 24 A8 -0.01450 0.00204 0.00011 0.15077 25 A9 -0.00005 -0.01302 -0.00012 0.15113 26 A10 -0.04948 0.10475 0.00068 0.16361 27 A11 0.02635 -0.02440 -0.00057 0.19908 28 A12 0.03028 -0.03836 -0.00152 0.23083 29 A13 -0.03808 -0.02846 -0.00005 0.35999 30 A14 -0.04964 0.08014 -0.00004 0.36030 31 A15 0.01177 -0.01620 -0.00001 0.36032 32 A16 0.00503 0.08906 -0.00007 0.36037 33 A17 -0.05717 -0.06425 0.00003 0.36057 34 A18 0.04081 0.10547 -0.00002 0.36058 35 A19 0.09849 -0.00502 0.00000 0.36064 36 A20 0.07879 -0.02741 -0.00020 0.36162 37 A21 -0.17959 -0.03252 0.00002 0.36367 38 A22 -0.02427 0.03039 0.00026 0.36614 39 A23 0.01455 -0.02132 0.00021 0.39536 40 A24 -0.02840 -0.00514 0.00064 0.41344 41 A25 0.16341 -0.13853 -0.00029 0.42715 42 A26 -0.06815 -0.08161 0.00141 0.45502 43 A27 0.03572 0.00690 0.000001000.00000 44 A28 -0.00786 0.04346 0.000001000.00000 45 A29 -0.04962 0.04314 0.000001000.00000 46 A30 -0.01161 0.02053 0.000001000.00000 47 D1 -0.05831 -0.06522 0.000001000.00000 48 D2 -0.01292 -0.07365 0.000001000.00000 49 D3 0.06036 -0.10906 0.000001000.00000 50 D4 0.10576 -0.11749 0.000001000.00000 51 D5 -0.08230 0.10921 0.000001000.00000 52 D6 -0.03690 0.10078 0.000001000.00000 53 D7 0.00277 0.00163 0.000001000.00000 54 D8 0.00817 -0.00373 0.000001000.00000 55 D9 0.03272 -0.00635 0.000001000.00000 56 D10 -0.02703 -0.00621 0.000001000.00000 57 D11 -0.02163 -0.01157 0.000001000.00000 58 D12 0.00292 -0.01420 0.000001000.00000 59 D13 -0.00499 -0.00463 0.000001000.00000 60 D14 0.00041 -0.00999 0.000001000.00000 61 D15 0.02496 -0.01261 0.000001000.00000 62 D16 0.13697 -0.02885 0.000001000.00000 63 D17 0.20707 -0.05611 0.000001000.00000 64 D18 0.05803 0.11671 0.000001000.00000 65 D19 0.08887 -0.01758 0.000001000.00000 66 D20 0.15897 -0.04484 0.000001000.00000 67 D21 0.00993 0.12798 0.000001000.00000 68 D22 0.01080 -0.00823 0.000001000.00000 69 D23 -0.07574 -0.01191 0.000001000.00000 70 D24 0.10416 0.00346 0.000001000.00000 71 D25 0.00239 -0.00339 0.000001000.00000 72 D26 -0.08414 -0.00706 0.000001000.00000 73 D27 0.09575 0.00830 0.000001000.00000 74 D28 -0.00055 -0.00411 0.000001000.00000 75 D29 -0.08708 -0.00779 0.000001000.00000 76 D30 0.09281 0.00757 0.000001000.00000 77 D31 -0.20594 0.08810 0.000001000.00000 78 D32 -0.07786 0.07710 0.000001000.00000 79 D33 -0.22563 0.06893 0.000001000.00000 80 D34 -0.09755 0.05794 0.000001000.00000 81 D35 -0.28192 -0.08166 0.000001000.00000 82 D36 -0.15384 -0.09265 0.000001000.00000 83 D37 0.11724 0.02531 0.000001000.00000 84 D38 0.13111 -0.14061 0.000001000.00000 85 D39 -0.02009 0.09465 0.000001000.00000 86 D40 -0.00275 0.03325 0.000001000.00000 87 D41 0.01113 -0.13267 0.000001000.00000 88 D42 -0.14007 0.10259 0.000001000.00000 RFO step: Lambda0=4.088993119D-08 Lambda=-9.62357421D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00837270 RMS(Int)= 0.00004016 Iteration 2 RMS(Cart)= 0.00004235 RMS(Int)= 0.00000837 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000837 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62827 0.00089 0.00000 0.00204 0.00205 2.63032 R2 4.22579 -0.00096 0.00000 -0.00849 -0.00849 4.21730 R3 2.05376 0.00003 0.00000 0.00024 0.00024 2.05400 R4 2.05358 -0.00008 0.00000 -0.00013 -0.00013 2.05345 R5 2.63259 -0.00008 0.00000 -0.00053 -0.00053 2.63206 R6 2.06186 0.00010 0.00000 -0.00025 -0.00025 2.06161 R7 4.21655 -0.00116 0.00000 -0.01662 -0.01662 4.19993 R8 2.05380 -0.00001 0.00000 -0.00006 -0.00006 2.05374 R9 2.05339 -0.00005 0.00000 -0.00018 -0.00018 2.05321 R10 2.63146 0.00003 0.00000 0.00041 0.00041 2.63187 R11 2.05391 -0.00011 0.00000 0.00005 0.00005 2.05396 R12 2.05370 -0.00019 0.00000 -0.00031 -0.00031 2.05339 R13 2.62836 0.00086 0.00000 0.00128 0.00127 2.62963 R14 2.06187 0.00008 0.00000 -0.00043 -0.00043 2.06144 R15 2.05339 -0.00003 0.00000 0.00018 0.00018 2.05357 R16 2.05383 -0.00001 0.00000 0.00008 0.00008 2.05392 A1 1.80618 -0.00034 0.00000 -0.00177 -0.00178 1.80440 A2 2.08982 0.00016 0.00000 -0.00131 -0.00132 2.08850 A3 2.08196 -0.00011 0.00000 0.00046 0.00046 2.08242 A4 1.77849 -0.00012 0.00000 -0.00086 -0.00086 1.77764 A5 1.56409 0.00039 0.00000 0.00547 0.00547 1.56955 A6 1.99905 -0.00001 0.00000 -0.00032 -0.00032 1.99873 A7 2.14456 -0.00054 0.00000 -0.00146 -0.00148 2.14308 A8 2.04348 0.00026 0.00000 -0.00123 -0.00124 2.04224 A9 2.04192 0.00032 0.00000 -0.00026 -0.00028 2.04165 A10 1.80536 0.00007 0.00000 -0.00010 -0.00011 1.80525 A11 2.08907 0.00008 0.00000 0.00128 0.00129 2.09036 A12 2.08125 -0.00015 0.00000 -0.00202 -0.00202 2.07922 A13 1.77965 -0.00029 0.00000 -0.00064 -0.00064 1.77901 A14 1.56497 0.00044 0.00000 0.00377 0.00378 1.56874 A15 2.00000 -0.00004 0.00000 -0.00081 -0.00082 1.99918 A16 1.80533 -0.00017 0.00000 -0.00123 -0.00125 1.80408 A17 1.77381 -0.00001 0.00000 0.00591 0.00591 1.77972 A18 1.56261 0.00064 0.00000 0.00389 0.00389 1.56650 A19 2.09199 -0.00002 0.00000 0.00178 0.00177 2.09377 A20 2.08181 -0.00017 0.00000 -0.00431 -0.00431 2.07750 A21 2.00043 -0.00002 0.00000 -0.00181 -0.00183 1.99860 A22 2.14467 -0.00062 0.00000 -0.00449 -0.00452 2.14016 A23 2.04245 0.00031 0.00000 0.00122 0.00121 2.04366 A24 2.04292 0.00034 0.00000 0.00054 0.00053 2.04345 A25 1.80157 0.00001 0.00000 -0.00306 -0.00308 1.79849 A26 1.56419 0.00035 0.00000 0.01038 0.01039 1.57458 A27 1.78241 -0.00037 0.00000 -0.00507 -0.00506 1.77735 A28 2.08202 -0.00013 0.00000 -0.00313 -0.00313 2.07890 A29 2.08987 0.00013 0.00000 0.00205 0.00204 2.09191 A30 1.99935 0.00000 0.00000 0.00013 0.00014 1.99949 D1 1.11708 0.00054 0.00000 -0.00176 -0.00177 1.11530 D2 -1.66902 0.00036 0.00000 0.00779 0.00778 -1.66124 D3 3.07899 0.00022 0.00000 -0.00476 -0.00476 3.07422 D4 0.29289 0.00004 0.00000 0.00480 0.00479 0.29768 D5 -0.58067 0.00031 0.00000 -0.00736 -0.00736 -0.58802 D6 2.91642 0.00013 0.00000 0.00220 0.00220 2.91862 D7 -0.00256 0.00000 0.00000 0.00960 0.00959 0.00703 D8 -2.09814 0.00004 0.00000 0.01045 0.01045 -2.08769 D9 2.17680 -0.00001 0.00000 0.00836 0.00837 2.18517 D10 -2.18210 0.00002 0.00000 0.01219 0.01218 -2.16992 D11 2.00550 0.00006 0.00000 0.01304 0.01304 2.01854 D12 -0.00274 0.00001 0.00000 0.01095 0.01096 0.00822 D13 2.09354 -0.00005 0.00000 0.01134 0.01133 2.10486 D14 -0.00205 -0.00001 0.00000 0.01219 0.01219 0.01014 D15 -2.01029 -0.00006 0.00000 0.01010 0.01011 -2.00019 D16 -1.11340 -0.00068 0.00000 -0.00548 -0.00548 -1.11888 D17 -3.07580 -0.00041 0.00000 -0.00524 -0.00523 -3.08103 D18 0.58468 -0.00016 0.00000 -0.00169 -0.00170 0.58298 D19 1.67299 -0.00051 0.00000 -0.01521 -0.01522 1.65778 D20 -0.28941 -0.00024 0.00000 -0.01497 -0.01497 -0.30438 D21 -2.91212 0.00001 0.00000 -0.01142 -0.01143 -2.92354 D22 -0.00496 -0.00004 0.00000 0.00401 0.00401 -0.00096 D23 -2.18452 0.00006 0.00000 -0.00002 -0.00002 -2.18454 D24 2.09045 -0.00007 0.00000 0.00044 0.00044 2.09089 D25 2.17391 -0.00005 0.00000 0.00511 0.00511 2.17902 D26 -0.00565 0.00005 0.00000 0.00108 0.00108 -0.00457 D27 -2.01386 -0.00007 0.00000 0.00154 0.00154 -2.01232 D28 -2.10044 -0.00001 0.00000 0.00509 0.00509 -2.09536 D29 2.00318 0.00009 0.00000 0.00106 0.00106 2.00424 D30 -0.00503 -0.00004 0.00000 0.00152 0.00152 -0.00351 D31 1.12319 0.00053 0.00000 0.00550 0.00549 1.12868 D32 -1.66333 0.00039 0.00000 0.01412 0.01412 -1.64922 D33 3.07969 0.00039 0.00000 0.01290 0.01289 3.09258 D34 0.29317 0.00025 0.00000 0.02152 0.02151 0.31469 D35 -0.57225 -0.00008 0.00000 0.00295 0.00295 -0.56929 D36 2.92442 -0.00022 0.00000 0.01158 0.01158 2.93600 D37 -1.11807 -0.00055 0.00000 -0.01101 -0.01101 -1.12908 D38 0.57707 -0.00017 0.00000 -0.00147 -0.00148 0.57559 D39 -3.08162 -0.00015 0.00000 -0.00348 -0.00347 -3.08509 D40 1.66836 -0.00042 0.00000 -0.01951 -0.01951 1.64885 D41 -2.91968 -0.00003 0.00000 -0.00997 -0.00997 -2.92966 D42 -0.29518 -0.00002 0.00000 -0.01198 -0.01197 -0.30715 Item Value Threshold Converged? Maximum Force 0.001165 0.000450 NO RMS Force 0.000322 0.000300 NO Maximum Displacement 0.038017 0.001800 NO RMS Displacement 0.008379 0.001200 NO Predicted change in Energy=-4.829992D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.813446 -0.114342 -1.768035 2 6 0 -1.646485 0.585629 -2.636068 3 6 0 -1.222194 1.048956 -3.879155 4 6 0 0.350755 2.533399 -3.367487 5 6 0 0.382389 2.502111 -1.975474 6 6 0 0.769855 1.373817 -1.259087 7 1 0 -1.178055 -0.397686 -0.784069 8 1 0 -2.522432 1.068548 -2.200532 9 1 0 -0.220864 3.242314 -1.448051 10 1 0 1.527701 0.716635 -1.677057 11 1 0 0.727682 1.381549 -0.173048 12 1 0 -0.056333 -0.778056 -2.176744 13 1 0 -1.896597 1.639137 -4.493957 14 1 0 -0.491532 0.470672 -4.437934 15 1 0 -0.002583 3.422882 -3.882604 16 1 0 1.077430 1.948487 -3.924743 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391903 0.000000 3 C 2.444824 1.392825 0.000000 4 C 3.305168 2.884051 2.222508 0.000000 5 C 2.884246 2.868033 2.882767 1.392723 0.000000 6 C 2.231700 2.890677 3.307348 2.442463 1.391542 7 H 1.086929 2.148543 3.416765 4.195541 3.501893 8 H 2.122950 1.090957 2.123389 3.429691 3.247112 9 H 3.423548 3.240641 3.423996 2.124510 1.090867 10 H 2.485913 3.318482 3.538587 2.746523 2.142129 11 H 2.675210 3.512354 4.200937 3.416617 2.150262 12 H 1.086637 2.144574 2.755977 3.542502 3.315491 13 H 3.417389 2.150392 1.086790 2.668189 3.504462 14 H 2.752131 2.143327 1.086514 2.471871 3.309711 15 H 4.200101 3.508029 2.668892 1.086910 2.152479 16 H 3.532996 3.307231 2.469717 1.086606 2.142249 6 7 8 9 10 6 C 0.000000 7 H 2.675485 0.000000 8 H 3.437828 2.442040 0.000000 9 H 2.123327 3.821870 3.254028 0.000000 10 H 1.086700 3.059453 4.098957 3.080419 0.000000 11 H 1.086885 2.677846 3.843424 2.447003 1.828711 12 H 2.480975 1.828247 3.080934 4.089186 2.234491 13 H 4.200565 4.292810 2.444798 3.828289 4.528990 14 H 3.537207 3.817864 3.080256 4.085910 3.429321 15 H 3.417333 5.057607 3.836912 2.450979 3.811821 16 H 2.744188 4.522784 4.087322 3.081162 2.602363 11 12 13 14 15 11 H 0.000000 12 H 3.048503 0.000000 13 H 5.061961 3.820846 0.000000 14 H 4.528293 2.619484 1.828293 0.000000 15 H 4.296642 4.534393 2.672600 3.043518 0.000000 16 H 3.810375 3.431465 3.043771 2.215614 1.828126 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 1.107914 1.227813 -0.174959 2 6 0 1.436048 0.006499 0.406516 3 6 0 1.117021 -1.216993 -0.177652 4 6 0 -1.105464 -1.226794 -0.174392 5 6 0 -1.431951 -0.006460 0.412011 6 6 0 -1.123751 1.215597 -0.177885 7 1 0 1.325386 2.151569 0.354941 8 1 0 1.634748 0.005914 1.479225 9 1 0 -1.619250 -0.005970 1.486678 10 1 0 -1.126880 1.295265 -1.261656 11 1 0 -1.352417 2.141249 0.343843 12 1 0 1.107487 1.318472 -1.257807 13 1 0 1.346518 -2.141179 0.346107 14 1 0 1.113573 -1.301003 -1.260908 15 1 0 -1.326045 -2.155311 0.345775 16 1 0 -1.102031 -1.306977 -1.258030 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4356142 3.5283550 2.2609249 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.6612131656 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.99D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\chair boat\boat qst2 opt+freq b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000180 -0.000286 0.002124 Ang= -0.25 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543043048 A.U. after 10 cycles NFock= 10 Conv=0.71D-08 -V/T= 2.0102 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 0.000407777 -0.000208494 0.000073303 2 6 -0.000412347 0.000656678 0.000544379 3 6 0.001108018 0.000399381 0.000002277 4 6 -0.000512910 -0.001250905 -0.000676285 5 6 -0.000429779 0.000507319 0.000240627 6 6 -0.000244081 -0.000518857 -0.000255394 7 1 0.000049174 -0.000142304 -0.000067087 8 1 -0.000008275 0.000259997 0.000172232 9 1 -0.000036021 0.000217582 0.000082248 10 1 -0.000076135 -0.000084995 -0.000039751 11 1 -0.000082837 -0.000018657 -0.000066906 12 1 0.000110353 0.000183006 -0.000162708 13 1 -0.000072955 -0.000099598 -0.000056837 14 1 -0.000119099 -0.000245800 -0.000109630 15 1 -0.000136658 -0.000044652 0.000211668 16 1 0.000455775 0.000390299 0.000107864 ------------------------------------------------------------------- Cartesian Forces: Max 0.001250905 RMS 0.000367983 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000765068 RMS 0.000208724 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 16 17 18 19 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.02642 0.00587 0.01521 0.01705 0.01865 Eigenvalues --- 0.02179 0.03805 0.04046 0.04927 0.05460 Eigenvalues --- 0.06060 0.06419 0.06430 0.06616 0.06847 Eigenvalues --- 0.07605 0.08174 0.08284 0.08464 0.09550 Eigenvalues --- 0.09662 0.10582 0.13835 0.15029 0.15065 Eigenvalues --- 0.16322 0.19849 0.22951 0.35999 0.36030 Eigenvalues --- 0.36032 0.36035 0.36057 0.36058 0.36065 Eigenvalues --- 0.36162 0.36367 0.36607 0.39509 0.41332 Eigenvalues --- 0.42722 0.454621000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 D41 A25 D38 1 0.66073 -0.50242 -0.14585 -0.14070 -0.13962 D3 D4 D18 A5 D21 1 -0.12293 -0.11540 0.10946 -0.10634 0.10487 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03622 -0.09300 0.00012 -0.02642 2 R2 -0.50256 0.66073 -0.00035 0.00587 3 R3 0.00521 -0.00264 0.00008 0.01521 4 R4 0.00451 -0.00182 0.00031 0.01705 5 R5 -0.05105 0.06843 0.00010 0.01865 6 R6 0.00354 -0.00465 0.00006 0.02179 7 R7 0.42072 -0.50242 -0.00001 0.03805 8 R8 -0.00149 -0.00144 0.00004 0.04046 9 R9 -0.00105 -0.00122 0.00006 0.04927 10 R10 -0.06189 0.06804 -0.00010 0.05460 11 R11 -0.00127 0.00028 0.00006 0.06060 12 R12 -0.00122 0.00037 0.00005 0.06419 13 R13 0.05640 -0.09576 -0.00003 0.06430 14 R14 0.00351 -0.00590 0.00004 0.06616 15 R15 0.00453 -0.00105 -0.00001 0.06847 16 R16 0.00520 -0.00208 -0.00007 0.07605 17 A1 0.13460 -0.08806 -0.00006 0.08174 18 A2 -0.03721 0.03553 0.00007 0.08284 19 A3 -0.01342 0.03861 -0.00005 0.08464 20 A4 0.03273 0.00092 0.00008 0.09550 21 A5 -0.04340 -0.10634 -0.00038 0.09662 22 A6 -0.01485 0.02227 -0.00023 0.10582 23 A7 -0.00033 0.01772 0.00085 0.13835 24 A8 -0.01459 -0.00190 0.00012 0.15029 25 A9 -0.00008 -0.01702 -0.00004 0.15065 26 A10 -0.04891 0.10420 0.00050 0.16322 27 A11 0.02683 -0.02455 -0.00036 0.19849 28 A12 0.03010 -0.03696 -0.00134 0.22951 29 A13 -0.03840 -0.02574 -0.00010 0.35999 30 A14 -0.04994 0.07470 0.00002 0.36030 31 A15 0.01188 -0.01634 0.00008 0.36032 32 A16 0.00577 0.09219 0.00005 0.36035 33 A17 -0.05703 -0.05400 -0.00001 0.36057 34 A18 0.03906 0.09651 0.00003 0.36058 35 A19 0.09839 -0.00503 -0.00007 0.36065 36 A20 0.07838 -0.02859 0.00005 0.36162 37 A21 -0.17840 -0.03503 0.00001 0.36367 38 A22 -0.02451 0.02892 0.00039 0.36607 39 A23 0.01427 -0.02163 0.00017 0.39509 40 A24 -0.02932 -0.00771 0.00001 0.41332 41 A25 0.16437 -0.14070 0.00015 0.42722 42 A26 -0.06725 -0.07379 0.00045 0.45462 43 A27 0.03478 0.00543 0.000001000.00000 44 A28 -0.00891 0.04258 0.000001000.00000 45 A29 -0.04906 0.04250 0.000001000.00000 46 A30 -0.01187 0.02053 0.000001000.00000 47 D1 -0.05933 -0.07875 0.000001000.00000 48 D2 -0.01225 -0.07122 0.000001000.00000 49 D3 0.05929 -0.12293 0.000001000.00000 50 D4 0.10637 -0.11540 0.000001000.00000 51 D5 -0.08400 0.08824 0.000001000.00000 52 D6 -0.03693 0.09577 0.000001000.00000 53 D7 0.00467 0.02054 0.000001000.00000 54 D8 0.00932 0.01579 0.000001000.00000 55 D9 0.03362 0.01137 0.000001000.00000 56 D10 -0.02481 0.01769 0.000001000.00000 57 D11 -0.02016 0.01294 0.000001000.00000 58 D12 0.00414 0.00852 0.000001000.00000 59 D13 -0.00271 0.01931 0.000001000.00000 60 D14 0.00194 0.01456 0.000001000.00000 61 D15 0.02624 0.01015 0.000001000.00000 62 D16 0.13757 -0.02946 0.000001000.00000 63 D17 0.20753 -0.05979 0.000001000.00000 64 D18 0.05871 0.10946 0.000001000.00000 65 D19 0.08768 -0.03404 0.000001000.00000 66 D20 0.15764 -0.06438 0.000001000.00000 67 D21 0.00882 0.10487 0.000001000.00000 68 D22 0.01092 0.00469 0.000001000.00000 69 D23 -0.07595 -0.00527 0.000001000.00000 70 D24 0.10350 0.01339 0.000001000.00000 71 D25 0.00317 0.01030 0.000001000.00000 72 D26 -0.08370 0.00034 0.000001000.00000 73 D27 0.09575 0.01900 0.000001000.00000 74 D28 0.00006 0.00839 0.000001000.00000 75 D29 -0.08682 -0.00157 0.000001000.00000 76 D30 0.09263 0.01708 0.000001000.00000 77 D31 -0.20672 0.08300 0.000001000.00000 78 D32 -0.07725 0.08653 0.000001000.00000 79 D33 -0.22537 0.07928 0.000001000.00000 80 D34 -0.09590 0.08281 0.000001000.00000 81 D35 -0.28075 -0.07688 0.000001000.00000 82 D36 -0.15128 -0.07336 0.000001000.00000 83 D37 0.11635 0.01816 0.000001000.00000 84 D38 0.13136 -0.13962 0.000001000.00000 85 D39 -0.02070 0.09123 0.000001000.00000 86 D40 -0.00462 0.01192 0.000001000.00000 87 D41 0.01039 -0.14585 0.000001000.00000 88 D42 -0.14168 0.08499 0.000001000.00000 RFO step: Lambda0=5.525917896D-07 Lambda=-4.65845553D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00691030 RMS(Int)= 0.00002655 Iteration 2 RMS(Cart)= 0.00002690 RMS(Int)= 0.00000957 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000957 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63032 0.00008 0.00000 0.00096 0.00096 2.63127 R2 4.21730 -0.00061 0.00000 -0.02406 -0.02406 4.19324 R3 2.05400 -0.00004 0.00000 0.00008 0.00008 2.05407 R4 2.05345 0.00003 0.00000 0.00034 0.00034 2.05378 R5 2.63206 0.00030 0.00000 0.00097 0.00096 2.63302 R6 2.06161 0.00019 0.00000 0.00041 0.00041 2.06202 R7 4.19993 -0.00077 0.00000 -0.02074 -0.02074 4.17919 R8 2.05374 0.00002 0.00000 0.00016 0.00016 2.05390 R9 2.05321 0.00011 0.00000 0.00061 0.00061 2.05383 R10 2.63187 0.00013 0.00000 0.00087 0.00088 2.63274 R11 2.05396 -0.00009 0.00000 0.00005 0.00005 2.05401 R12 2.05339 0.00004 0.00000 0.00049 0.00049 2.05388 R13 2.62963 0.00017 0.00000 0.00091 0.00091 2.63054 R14 2.06144 0.00021 0.00000 0.00041 0.00041 2.06185 R15 2.05357 0.00001 0.00000 0.00036 0.00036 2.05392 R16 2.05392 -0.00006 0.00000 -0.00001 -0.00001 2.05390 A1 1.80440 -0.00016 0.00000 0.00245 0.00246 1.80686 A2 2.08850 0.00009 0.00000 -0.00196 -0.00198 2.08652 A3 2.08242 -0.00006 0.00000 -0.00130 -0.00132 2.08111 A4 1.77764 -0.00005 0.00000 0.00312 0.00312 1.78076 A5 1.56955 0.00012 0.00000 0.00400 0.00400 1.57355 A6 1.99873 0.00002 0.00000 -0.00148 -0.00150 1.99723 A7 2.14308 -0.00052 0.00000 -0.00408 -0.00410 2.13898 A8 2.04224 0.00023 0.00000 -0.00026 -0.00027 2.04197 A9 2.04165 0.00031 0.00000 0.00075 0.00073 2.04238 A10 1.80525 0.00006 0.00000 0.00201 0.00200 1.80725 A11 2.09036 -0.00002 0.00000 -0.00052 -0.00052 2.08983 A12 2.07922 -0.00008 0.00000 -0.00176 -0.00179 2.07743 A13 1.77901 -0.00013 0.00000 -0.00112 -0.00112 1.77788 A14 1.56874 0.00034 0.00000 0.00696 0.00696 1.57571 A15 1.99918 -0.00002 0.00000 -0.00160 -0.00161 1.99758 A16 1.80408 0.00000 0.00000 0.00208 0.00209 1.80617 A17 1.77972 -0.00010 0.00000 0.00166 0.00166 1.78139 A18 1.56650 0.00045 0.00000 0.00644 0.00644 1.57294 A19 2.09377 -0.00012 0.00000 -0.00137 -0.00139 2.09238 A20 2.07750 -0.00007 0.00000 -0.00146 -0.00148 2.07601 A21 1.99860 0.00003 0.00000 -0.00218 -0.00220 1.99639 A22 2.14016 -0.00062 0.00000 -0.00473 -0.00475 2.13540 A23 2.04366 0.00032 0.00000 0.00076 0.00074 2.04440 A24 2.04345 0.00029 0.00000 0.00034 0.00032 2.04377 A25 1.79849 0.00017 0.00000 0.00290 0.00290 1.80138 A26 1.57458 0.00000 0.00000 0.00656 0.00657 1.58115 A27 1.77735 -0.00023 0.00000 -0.00081 -0.00081 1.77655 A28 2.07890 -0.00004 0.00000 -0.00295 -0.00297 2.07592 A29 2.09191 0.00003 0.00000 -0.00008 -0.00009 2.09182 A30 1.99949 0.00003 0.00000 -0.00130 -0.00131 1.99818 D1 1.11530 0.00033 0.00000 -0.00664 -0.00664 1.10866 D2 -1.66124 0.00017 0.00000 0.00435 0.00434 -1.65690 D3 3.07422 0.00020 0.00000 -0.00195 -0.00196 3.07227 D4 0.29768 0.00004 0.00000 0.00904 0.00903 0.30671 D5 -0.58802 0.00029 0.00000 -0.01245 -0.01245 -0.60047 D6 2.91862 0.00013 0.00000 -0.00146 -0.00146 2.91715 D7 0.00703 -0.00003 0.00000 0.00863 0.00863 0.01566 D8 -2.08769 -0.00002 0.00000 0.00951 0.00950 -2.07819 D9 2.18517 -0.00002 0.00000 0.00940 0.00940 2.19457 D10 -2.16992 -0.00004 0.00000 0.00842 0.00842 -2.16150 D11 2.01854 -0.00003 0.00000 0.00930 0.00929 2.02783 D12 0.00822 -0.00003 0.00000 0.00919 0.00919 0.01741 D13 2.10486 -0.00009 0.00000 0.00871 0.00871 2.11358 D14 0.01014 -0.00007 0.00000 0.00959 0.00959 0.01972 D15 -2.00019 -0.00008 0.00000 0.00948 0.00948 -1.99070 D16 -1.11888 -0.00039 0.00000 -0.00115 -0.00115 -1.12003 D17 -3.08103 -0.00026 0.00000 -0.00092 -0.00092 -3.08195 D18 0.58298 0.00002 0.00000 0.00775 0.00775 0.59073 D19 1.65778 -0.00025 0.00000 -0.01233 -0.01233 1.64545 D20 -0.30438 -0.00011 0.00000 -0.01210 -0.01210 -0.31648 D21 -2.92354 0.00016 0.00000 -0.00343 -0.00344 -2.92698 D22 -0.00096 -0.00005 0.00000 0.00788 0.00787 0.00692 D23 -2.18454 0.00012 0.00000 0.00779 0.00780 -2.17675 D24 2.09089 0.00000 0.00000 0.00838 0.00839 2.09928 D25 2.17902 -0.00011 0.00000 0.00766 0.00765 2.18667 D26 -0.00457 0.00007 0.00000 0.00757 0.00757 0.00300 D27 -2.01232 -0.00006 0.00000 0.00816 0.00816 -2.00416 D28 -2.09536 -0.00007 0.00000 0.00752 0.00751 -2.08785 D29 2.00424 0.00011 0.00000 0.00744 0.00743 2.01168 D30 -0.00351 -0.00002 0.00000 0.00803 0.00802 0.00451 D31 1.12868 0.00020 0.00000 -0.00662 -0.00663 1.12205 D32 -1.64922 0.00012 0.00000 0.00462 0.00461 -1.64460 D33 3.09258 0.00001 0.00000 -0.00372 -0.00372 3.08886 D34 0.31469 -0.00007 0.00000 0.00752 0.00752 0.32220 D35 -0.56929 -0.00032 0.00000 -0.01503 -0.01503 -0.58432 D36 2.93600 -0.00039 0.00000 -0.00379 -0.00379 2.93221 D37 -1.12908 -0.00024 0.00000 -0.00179 -0.00180 -1.13088 D38 0.57559 -0.00015 0.00000 0.00679 0.00678 0.58238 D39 -3.08509 -0.00009 0.00000 -0.00281 -0.00282 -3.08790 D40 1.64885 -0.00016 0.00000 -0.01295 -0.01295 1.63591 D41 -2.92966 -0.00007 0.00000 -0.00436 -0.00437 -2.93403 D42 -0.30715 -0.00001 0.00000 -0.01397 -0.01397 -0.32112 Item Value Threshold Converged? Maximum Force 0.000765 0.000450 NO RMS Force 0.000209 0.000300 YES Maximum Displacement 0.020962 0.001800 NO RMS Displacement 0.006906 0.001200 NO Predicted change in Energy=-2.309420D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.812104 -0.108483 -1.764434 2 6 0 -1.645633 0.588329 -2.635347 3 6 0 -1.214708 1.049454 -3.877542 4 6 0 0.344779 2.532177 -3.367232 5 6 0 0.379593 2.500932 -1.974831 6 6 0 0.767045 1.368115 -1.264669 7 1 0 -1.179264 -0.389248 -0.780632 8 1 0 -2.518274 1.078067 -2.200240 9 1 0 -0.228892 3.235586 -1.445212 10 1 0 1.526560 0.716095 -1.688150 11 1 0 0.731509 1.372149 -0.178378 12 1 0 -0.060229 -0.779161 -2.171913 13 1 0 -1.887068 1.636687 -4.497533 14 1 0 -0.485395 0.465537 -4.432844 15 1 0 -0.011076 3.421908 -3.880241 16 1 0 1.078445 1.955911 -3.924846 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392410 0.000000 3 C 2.442977 1.393335 0.000000 4 C 3.298549 2.876794 2.211535 0.000000 5 C 2.876361 2.862844 2.875569 1.393187 0.000000 6 C 2.218967 2.882332 3.294844 2.440107 1.392022 7 H 1.086969 2.147818 3.414963 4.189026 3.494180 8 H 2.123404 1.091175 2.124487 3.416633 3.236200 9 H 3.409521 3.229790 3.415734 2.125569 1.091085 10 H 2.480946 3.313052 3.524077 2.741182 2.140879 11 H 2.662814 3.507402 4.192339 3.415262 2.150637 12 H 1.086814 2.144365 2.754237 3.543696 3.315312 13 H 3.416284 2.150601 1.086876 2.657184 3.499814 14 H 2.748936 2.142948 1.086838 2.468951 3.306489 15 H 4.193083 3.500102 2.660315 1.086937 2.152070 16 H 3.535998 3.309636 2.466264 1.086868 2.141962 6 7 8 9 10 6 C 0.000000 7 H 2.666597 0.000000 8 H 3.428228 2.441567 0.000000 9 H 2.124132 3.805824 3.235155 0.000000 10 H 1.086889 3.060532 4.093158 3.080336 0.000000 11 H 1.086879 2.667636 3.838684 2.449416 1.828093 12 H 2.473513 1.827549 3.080922 4.083471 2.233319 13 H 4.191403 4.291941 2.447046 3.823963 4.515858 14 H 3.524285 3.814546 3.080959 4.082268 3.412343 15 H 3.415370 5.049471 3.821262 2.451841 3.806706 16 H 2.742082 4.525827 4.084271 3.081441 2.596298 11 12 13 14 15 11 H 0.000000 12 H 3.037954 0.000000 13 H 5.057867 3.818660 0.000000 14 H 4.516998 2.615692 1.827694 0.000000 15 H 4.296130 4.535392 2.662219 3.044746 0.000000 16 H 3.807514 3.442379 3.037127 2.219206 1.827072 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 1.110123 1.221076 -0.171524 2 6 0 1.433479 -0.003293 0.407414 3 6 0 1.103024 -1.221869 -0.181869 4 6 0 -1.108482 -1.219870 -0.170786 5 6 0 -1.429350 0.003541 0.413404 6 6 0 -1.108819 1.220210 -0.182163 7 1 0 1.333763 2.141714 0.361311 8 1 0 1.625467 -0.007985 1.481557 9 1 0 -1.609633 0.009119 1.489478 10 1 0 -1.114903 1.292738 -1.266612 11 1 0 -1.333707 2.150538 0.332833 12 1 0 1.118272 1.314980 -1.254242 13 1 0 1.328260 -2.150152 0.336646 14 1 0 1.102860 -1.300640 -1.265848 15 1 0 -1.333909 -2.145547 0.352414 16 1 0 -1.116314 -1.303530 -1.254401 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4398462 3.5500976 2.2719114 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.9391277592 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.99D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\chair boat\boat qst2 opt+freq b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000075 -0.000043 0.003215 Ang= 0.37 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543072572 A.U. after 11 cycles NFock= 11 Conv=0.53D-08 -V/T= 2.0102 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 0.000154643 -0.000521968 0.000073688 2 6 -0.000057285 0.000814458 0.000351601 3 6 0.000606392 0.000192735 -0.000095769 4 6 -0.000179330 -0.000798772 -0.000640043 5 6 -0.000537875 0.000162359 0.000126546 6 6 0.000047382 -0.000184722 0.000000460 7 1 0.000119269 -0.000130380 0.000029648 8 1 -0.000026849 0.000047993 -0.000026323 9 1 0.000213782 0.000236000 0.000021117 10 1 -0.000117434 -0.000114450 0.000019541 11 1 -0.000137169 -0.000012757 -0.000003560 12 1 0.000072031 0.000225161 -0.000144875 13 1 -0.000078923 -0.000068618 -0.000034526 14 1 -0.000137472 -0.000125081 -0.000000235 15 1 -0.000198555 -0.000000158 0.000173648 16 1 0.000257392 0.000278197 0.000149082 ------------------------------------------------------------------- Cartesian Forces: Max 0.000814458 RMS 0.000269911 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000481376 RMS 0.000131141 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 16 17 18 19 20 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.02651 0.00602 0.01610 0.01718 0.01871 Eigenvalues --- 0.02205 0.03770 0.04075 0.04923 0.05464 Eigenvalues --- 0.06070 0.06403 0.06446 0.06621 0.06864 Eigenvalues --- 0.07602 0.08175 0.08288 0.08459 0.09542 Eigenvalues --- 0.09646 0.10586 0.13622 0.14969 0.15006 Eigenvalues --- 0.16311 0.19824 0.22719 0.35998 0.36030 Eigenvalues --- 0.36031 0.36036 0.36057 0.36058 0.36064 Eigenvalues --- 0.36163 0.36367 0.36599 0.39485 0.41309 Eigenvalues --- 0.42719 0.453601000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 D41 A25 D38 1 0.63552 -0.52843 -0.15007 -0.13916 -0.13309 D3 D18 D4 A10 A18 1 -0.12431 0.11571 -0.10675 0.10611 0.10435 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03621 -0.09063 0.00017 -0.02651 2 R2 -0.50436 0.63552 -0.00015 0.00602 3 R3 0.00519 -0.00232 -0.00007 0.01610 4 R4 0.00454 -0.00162 0.00006 0.01718 5 R5 -0.05051 0.06938 0.00005 0.01871 6 R6 0.00356 -0.00439 -0.00002 0.02205 7 R7 0.41723 -0.52843 -0.00005 0.03770 8 R8 -0.00147 -0.00129 0.00005 0.04075 9 R9 -0.00098 -0.00096 0.00002 0.04923 10 R10 -0.06176 0.06938 -0.00012 0.05464 11 R11 -0.00127 0.00036 0.00009 0.06070 12 R12 -0.00116 0.00039 -0.00001 0.06403 13 R13 0.05662 -0.09378 0.00006 0.06446 14 R14 0.00354 -0.00569 0.00002 0.06621 15 R15 0.00455 -0.00066 -0.00011 0.06864 16 R16 0.00517 -0.00192 -0.00005 0.07602 17 A1 0.13412 -0.08670 0.00001 0.08175 18 A2 -0.03775 0.03476 0.00007 0.08288 19 A3 -0.01432 0.03779 -0.00005 0.08459 20 A4 0.03306 0.00352 0.00013 0.09542 21 A5 -0.04207 -0.10173 -0.00022 0.09646 22 A6 -0.01527 0.02146 -0.00023 0.10586 23 A7 -0.00116 0.01369 0.00058 0.13622 24 A8 -0.01462 -0.00181 -0.00003 0.14969 25 A9 -0.00007 -0.01647 -0.00002 0.15006 26 A10 -0.04902 0.10611 0.00043 0.16311 27 A11 0.02691 -0.02511 -0.00025 0.19824 28 A12 0.03040 -0.03964 -0.00063 0.22719 29 A13 -0.03832 -0.02708 0.00000 0.35998 30 A14 -0.04879 0.08234 -0.00001 0.36030 31 A15 0.01205 -0.01849 0.00000 0.36031 32 A16 0.00648 0.09357 -0.00004 0.36036 33 A17 -0.05759 -0.05275 0.00004 0.36057 34 A18 0.03999 0.10435 0.00002 0.36058 35 A19 0.09850 -0.00685 0.00001 0.36064 36 A20 0.07858 -0.03139 -0.00005 0.36163 37 A21 -0.17925 -0.03705 -0.00001 0.36367 38 A22 -0.02525 0.02331 0.00012 0.36599 39 A23 0.01412 -0.02066 0.00009 0.39485 40 A24 -0.03024 -0.00670 0.00021 0.41309 41 A25 0.16475 -0.13916 0.00011 0.42719 42 A26 -0.06600 -0.06608 0.00045 0.45360 43 A27 0.03445 0.00376 0.000001000.00000 44 A28 -0.00996 0.03982 0.000001000.00000 45 A29 -0.04958 0.04389 0.000001000.00000 46 A30 -0.01225 0.01992 0.000001000.00000 47 D1 -0.05901 -0.08409 0.000001000.00000 48 D2 -0.01101 -0.06654 0.000001000.00000 49 D3 0.05934 -0.12431 0.000001000.00000 50 D4 0.10734 -0.10675 0.000001000.00000 51 D5 -0.08465 0.07675 0.000001000.00000 52 D6 -0.03665 0.09431 0.000001000.00000 53 D7 0.00627 0.02868 0.000001000.00000 54 D8 0.01062 0.02617 0.000001000.00000 55 D9 0.03497 0.02085 0.000001000.00000 56 D10 -0.02342 0.02538 0.000001000.00000 57 D11 -0.01907 0.02287 0.000001000.00000 58 D12 0.00528 0.01755 0.000001000.00000 59 D13 -0.00117 0.02703 0.000001000.00000 60 D14 0.00318 0.02452 0.000001000.00000 61 D15 0.02753 0.01920 0.000001000.00000 62 D16 0.13664 -0.03244 0.000001000.00000 63 D17 0.20651 -0.06214 0.000001000.00000 64 D18 0.05932 0.11571 0.000001000.00000 65 D19 0.08570 -0.04705 0.000001000.00000 66 D20 0.15557 -0.07675 0.000001000.00000 67 D21 0.00838 0.10110 0.000001000.00000 68 D22 0.01167 0.01253 0.000001000.00000 69 D23 -0.07537 0.00332 0.000001000.00000 70 D24 0.10525 0.02207 0.000001000.00000 71 D25 0.00394 0.01768 0.000001000.00000 72 D26 -0.08309 0.00848 0.000001000.00000 73 D27 0.09752 0.02722 0.000001000.00000 74 D28 0.00091 0.01518 0.000001000.00000 75 D29 -0.08613 0.00597 0.000001000.00000 76 D30 0.09449 0.02472 0.000001000.00000 77 D31 -0.20678 0.07884 0.000001000.00000 78 D32 -0.07583 0.09301 0.000001000.00000 79 D33 -0.22523 0.07676 0.000001000.00000 80 D34 -0.09428 0.09094 0.000001000.00000 81 D35 -0.28298 -0.09025 0.000001000.00000 82 D36 -0.15203 -0.07608 0.000001000.00000 83 D37 0.11539 0.01509 0.000001000.00000 84 D38 0.13156 -0.13309 0.000001000.00000 85 D39 -0.02139 0.08852 0.000001000.00000 86 D40 -0.00658 -0.00190 0.000001000.00000 87 D41 0.00959 -0.15007 0.000001000.00000 88 D42 -0.14336 0.07153 0.000001000.00000 RFO step: Lambda0=1.047784837D-06 Lambda=-1.27033259D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00274311 RMS(Int)= 0.00000423 Iteration 2 RMS(Cart)= 0.00000399 RMS(Int)= 0.00000146 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000146 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63127 0.00025 0.00000 0.00119 0.00119 2.63247 R2 4.19324 -0.00031 0.00000 -0.01555 -0.01555 4.17769 R3 2.05407 0.00002 0.00000 0.00018 0.00018 2.05425 R4 2.05378 -0.00003 0.00000 0.00000 0.00000 2.05378 R5 2.63302 0.00013 0.00000 0.00014 0.00014 2.63316 R6 2.06202 0.00003 0.00000 -0.00002 -0.00002 2.06200 R7 4.17919 -0.00048 0.00000 -0.00755 -0.00755 4.17165 R8 2.05390 0.00003 0.00000 0.00017 0.00017 2.05407 R9 2.05383 -0.00003 0.00000 0.00005 0.00005 2.05387 R10 2.63274 0.00019 0.00000 0.00059 0.00059 2.63333 R11 2.05401 -0.00002 0.00000 0.00015 0.00015 2.05417 R12 2.05388 -0.00005 0.00000 0.00003 0.00003 2.05391 R13 2.63054 0.00021 0.00000 0.00105 0.00105 2.63159 R14 2.06185 0.00005 0.00000 0.00002 0.00002 2.06187 R15 2.05392 -0.00002 0.00000 0.00005 0.00005 2.05398 R16 2.05390 0.00000 0.00000 0.00013 0.00013 2.05403 A1 1.80686 -0.00016 0.00000 0.00121 0.00121 1.80807 A2 2.08652 0.00012 0.00000 -0.00014 -0.00014 2.08638 A3 2.08111 -0.00006 0.00000 -0.00128 -0.00129 2.07982 A4 1.78076 -0.00005 0.00000 0.00153 0.00153 1.78229 A5 1.57355 0.00007 0.00000 0.00152 0.00152 1.57508 A6 1.99723 0.00001 0.00000 -0.00080 -0.00081 1.99643 A7 2.13898 -0.00018 0.00000 -0.00160 -0.00160 2.13739 A8 2.04197 0.00014 0.00000 0.00057 0.00057 2.04254 A9 2.04238 0.00008 0.00000 0.00017 0.00017 2.04255 A10 1.80725 0.00000 0.00000 0.00001 0.00000 1.80725 A11 2.08983 -0.00001 0.00000 -0.00012 -0.00012 2.08972 A12 2.07743 -0.00007 0.00000 -0.00109 -0.00109 2.07634 A13 1.77788 -0.00003 0.00000 0.00037 0.00037 1.77826 A14 1.57571 0.00021 0.00000 0.00299 0.00299 1.57870 A15 1.99758 0.00000 0.00000 -0.00047 -0.00047 1.99711 A16 1.80617 0.00001 0.00000 0.00082 0.00082 1.80699 A17 1.78139 -0.00007 0.00000 0.00024 0.00024 1.78162 A18 1.57294 0.00027 0.00000 0.00276 0.00276 1.57569 A19 2.09238 -0.00011 0.00000 -0.00118 -0.00118 2.09119 A20 2.07601 -0.00005 0.00000 -0.00045 -0.00045 2.07556 A21 1.99639 0.00007 0.00000 -0.00023 -0.00023 1.99616 A22 2.13540 -0.00028 0.00000 -0.00154 -0.00154 2.13386 A23 2.04440 0.00013 0.00000 0.00008 0.00008 2.04448 A24 2.04377 0.00017 0.00000 0.00043 0.00043 2.04420 A25 1.80138 0.00008 0.00000 0.00261 0.00261 1.80399 A26 1.58115 -0.00010 0.00000 0.00126 0.00126 1.58241 A27 1.77655 -0.00012 0.00000 0.00027 0.00027 1.77681 A28 2.07592 0.00000 0.00000 -0.00140 -0.00140 2.07452 A29 2.09182 0.00004 0.00000 -0.00002 -0.00002 2.09180 A30 1.99818 0.00002 0.00000 -0.00077 -0.00077 1.99741 D1 1.10866 0.00025 0.00000 -0.00122 -0.00122 1.10744 D2 -1.65690 0.00007 0.00000 0.00129 0.00129 -1.65561 D3 3.07227 0.00013 0.00000 0.00150 0.00150 3.07376 D4 0.30671 -0.00005 0.00000 0.00401 0.00401 0.31071 D5 -0.60047 0.00028 0.00000 -0.00334 -0.00334 -0.60381 D6 2.91715 0.00011 0.00000 -0.00083 -0.00083 2.91632 D7 0.01566 -0.00004 0.00000 0.00193 0.00193 0.01759 D8 -2.07819 -0.00003 0.00000 0.00265 0.00264 -2.07555 D9 2.19457 -0.00001 0.00000 0.00311 0.00311 2.19768 D10 -2.16150 -0.00009 0.00000 0.00089 0.00089 -2.16061 D11 2.02783 -0.00007 0.00000 0.00161 0.00160 2.02944 D12 0.01741 -0.00006 0.00000 0.00207 0.00207 0.01948 D13 2.11358 -0.00010 0.00000 0.00119 0.00119 2.11477 D14 0.01972 -0.00009 0.00000 0.00191 0.00191 0.02163 D15 -1.99070 -0.00007 0.00000 0.00238 0.00238 -1.98832 D16 -1.12003 -0.00025 0.00000 -0.00059 -0.00058 -1.12061 D17 -3.08195 -0.00021 0.00000 -0.00100 -0.00100 -3.08295 D18 0.59073 -0.00003 0.00000 0.00262 0.00262 0.59334 D19 1.64545 -0.00007 0.00000 -0.00301 -0.00301 1.64244 D20 -0.31648 -0.00002 0.00000 -0.00343 -0.00343 -0.31990 D21 -2.92698 0.00016 0.00000 0.00019 0.00019 -2.92680 D22 0.00692 -0.00006 0.00000 0.00314 0.00314 0.01005 D23 -2.17675 0.00009 0.00000 0.00399 0.00399 -2.17275 D24 2.09928 -0.00004 0.00000 0.00355 0.00355 2.10283 D25 2.18667 -0.00009 0.00000 0.00317 0.00317 2.18984 D26 0.00300 0.00006 0.00000 0.00403 0.00403 0.00703 D27 -2.00416 -0.00006 0.00000 0.00359 0.00359 -2.00057 D28 -2.08785 -0.00004 0.00000 0.00343 0.00343 -2.08442 D29 2.01168 0.00011 0.00000 0.00428 0.00428 2.01596 D30 0.00451 -0.00002 0.00000 0.00384 0.00384 0.00836 D31 1.12205 0.00011 0.00000 -0.00453 -0.00453 1.11752 D32 -1.64460 0.00000 0.00000 -0.00151 -0.00151 -1.64611 D33 3.08886 -0.00002 0.00000 -0.00422 -0.00422 3.08464 D34 0.32220 -0.00014 0.00000 -0.00120 -0.00121 0.32100 D35 -0.58432 -0.00020 0.00000 -0.00814 -0.00814 -0.59246 D36 2.93221 -0.00031 0.00000 -0.00512 -0.00512 2.92709 D37 -1.13088 -0.00008 0.00000 0.00125 0.00124 -1.12963 D38 0.58238 -0.00015 0.00000 0.00384 0.00384 0.58621 D39 -3.08790 -0.00001 0.00000 -0.00094 -0.00095 -3.08885 D40 1.63591 0.00003 0.00000 -0.00184 -0.00184 1.63406 D41 -2.93403 -0.00004 0.00000 0.00075 0.00075 -2.93328 D42 -0.32112 0.00009 0.00000 -0.00403 -0.00403 -0.32516 Item Value Threshold Converged? Maximum Force 0.000481 0.000450 NO RMS Force 0.000131 0.000300 YES Maximum Displacement 0.007965 0.001800 NO RMS Displacement 0.002743 0.001200 NO Predicted change in Energy=-5.826919D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.810303 -0.105458 -1.762762 2 6 0 -1.644748 0.590046 -2.634852 3 6 0 -1.212039 1.049580 -3.877101 4 6 0 0.342562 2.531691 -3.367392 5 6 0 0.378800 2.500421 -1.974715 6 6 0 0.764124 1.365001 -1.266470 7 1 0 -1.177977 -0.386828 -0.779219 8 1 0 -2.516762 1.081587 -2.200547 9 1 0 -0.229162 3.235012 -1.444391 10 1 0 1.523746 0.714137 -1.691603 11 1 0 0.731128 1.367934 -0.180026 12 1 0 -0.060231 -0.777873 -2.170701 13 1 0 -1.884085 1.634999 -4.499301 14 1 0 -0.483520 0.463029 -4.430715 15 1 0 -0.015148 3.421634 -3.878913 16 1 0 1.078904 1.959142 -3.925335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393041 0.000000 3 C 2.442526 1.393410 0.000000 4 C 3.295222 2.873326 2.207542 0.000000 5 C 2.872194 2.860080 2.873113 1.393499 0.000000 6 C 2.210740 2.876749 3.289393 2.439827 1.392575 7 H 1.087064 2.148378 3.414864 4.186697 3.491271 8 H 2.124320 1.091166 2.124655 3.411754 3.232395 9 H 3.405558 3.227526 3.414709 2.125903 1.091094 10 H 2.474790 3.308243 3.517591 2.739885 2.140529 11 H 2.655550 3.503721 4.188748 3.415350 2.151179 12 H 1.086814 2.144139 2.752825 3.542248 3.313362 13 H 3.416262 2.150670 1.086966 2.653909 3.499020 14 H 2.747351 2.142361 1.086863 2.468285 3.305525 15 H 4.189360 3.495879 2.656914 1.087018 2.151696 16 H 3.536722 3.310295 2.465370 1.086882 2.141973 6 7 8 9 10 6 C 0.000000 7 H 2.660464 0.000000 8 H 3.423016 2.443104 0.000000 9 H 2.124903 3.802687 3.231428 0.000000 10 H 1.086917 3.056775 4.088979 3.080359 0.000000 11 H 1.086948 2.661372 3.835791 2.450869 1.827720 12 H 2.467610 1.827155 3.081076 4.081582 2.228141 13 H 4.187733 4.292480 2.447615 3.825087 4.510485 14 H 3.518894 3.812866 3.080639 4.082490 3.405129 15 H 3.414947 5.046251 3.814552 2.451026 3.805661 16 H 2.742564 4.527155 4.083358 3.081228 2.595666 11 12 13 14 15 11 H 0.000000 12 H 3.032082 0.000000 13 H 5.056363 3.817169 0.000000 14 H 4.512492 2.612791 1.827513 0.000000 15 H 4.296088 4.533859 2.658923 3.045850 0.000000 16 H 3.807600 3.444941 3.035426 2.221471 1.827016 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 1.109408 1.218722 -0.170274 2 6 0 1.431503 -0.006887 0.408260 3 6 0 1.098131 -1.223744 -0.183106 4 6 0 -1.109363 -1.217576 -0.169871 5 6 0 -1.428538 0.007164 0.413208 6 6 0 -1.101291 1.222201 -0.183332 7 1 0 1.335915 2.138873 0.362385 8 1 0 1.621732 -0.013329 1.482696 9 1 0 -1.609574 0.014042 1.489156 10 1 0 -1.107399 1.292642 -1.267947 11 1 0 -1.325206 2.154216 0.329179 12 1 0 1.120602 1.312578 -1.252970 13 1 0 1.322525 -2.153488 0.333343 14 1 0 1.100005 -1.300092 -1.267282 15 1 0 -1.336281 -2.141777 0.355454 16 1 0 -1.121419 -1.302944 -1.253328 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4406044 3.5614834 2.2769700 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.0669041440 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.99D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\chair boat\boat qst2 opt+freq b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000022 0.000130 0.001179 Ang= 0.14 deg. Keep R1 ints in memory in canonical form, NReq=19626819. 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(RB3LYP) = -234.543080675 A.U. after 9 cycles NFock= 9 Conv=0.67D-08 -V/T= 2.0102 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 0.000055314 -0.000377008 0.000013698 2 6 0.000012229 0.000615595 0.000174045 3 6 0.000263655 -0.000049523 0.000005777 4 6 0.000009710 -0.000447051 -0.000233048 5 6 -0.000428658 0.000108589 -0.000122768 6 6 0.000078067 -0.000104722 0.000021431 7 1 0.000109271 -0.000078977 -0.000000920 8 1 -0.000030790 0.000008785 -0.000003125 9 1 0.000181814 0.000181182 0.000031974 10 1 -0.000045308 -0.000068368 0.000058587 11 1 -0.000128451 0.000038434 -0.000022805 12 1 0.000006685 0.000132882 -0.000161279 13 1 -0.000037530 -0.000045734 0.000012187 14 1 -0.000060030 -0.000056661 -0.000010623 15 1 -0.000123763 -0.000016319 0.000143011 16 1 0.000137786 0.000158896 0.000093856 ------------------------------------------------------------------- Cartesian Forces: Max 0.000615595 RMS 0.000168777 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000209361 RMS 0.000080789 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 17 18 19 20 21 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.02681 0.00772 0.01620 0.01809 0.01869 Eigenvalues --- 0.02243 0.03728 0.04077 0.04921 0.05432 Eigenvalues --- 0.06060 0.06394 0.06461 0.06618 0.06839 Eigenvalues --- 0.07595 0.08176 0.08272 0.08453 0.09458 Eigenvalues --- 0.09608 0.10498 0.13104 0.14954 0.14989 Eigenvalues --- 0.16137 0.19763 0.22281 0.35998 0.36030 Eigenvalues --- 0.36031 0.36036 0.36057 0.36058 0.36064 Eigenvalues --- 0.36161 0.36367 0.36582 0.39468 0.41282 Eigenvalues --- 0.42716 0.452471000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 D41 A25 D38 1 0.61441 -0.54513 -0.15266 -0.13628 -0.12760 D3 D18 A18 A10 D35 1 -0.12566 0.12244 0.10799 0.10767 -0.10403 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03623 -0.08992 0.00004 -0.02681 2 R2 -0.50514 0.61441 -0.00012 0.00772 3 R3 0.00520 -0.00186 0.00006 0.01620 4 R4 0.00451 -0.00143 0.00000 0.01809 5 R5 -0.05022 0.07080 0.00001 0.01869 6 R6 0.00352 -0.00449 -0.00004 0.02243 7 R7 0.41569 -0.54513 -0.00004 0.03728 8 R8 -0.00146 -0.00088 0.00005 0.04077 9 R9 -0.00099 -0.00084 0.00000 0.04921 10 R10 -0.06164 0.07142 -0.00006 0.05432 11 R11 -0.00126 0.00087 0.00004 0.06060 12 R12 -0.00117 0.00067 -0.00002 0.06394 13 R13 0.05681 -0.09351 -0.00001 0.06461 14 R14 0.00351 -0.00573 0.00003 0.06618 15 R15 0.00454 -0.00042 -0.00003 0.06839 16 R16 0.00517 -0.00158 -0.00001 0.07595 17 A1 0.13363 -0.08362 -0.00004 0.08176 18 A2 -0.03790 0.03331 0.00008 0.08272 19 A3 -0.01479 0.03807 -0.00004 0.08453 20 A4 0.03315 0.00724 0.00015 0.09458 21 A5 -0.04128 -0.10226 -0.00006 0.09608 22 A6 -0.01546 0.02015 -0.00019 0.10498 23 A7 -0.00130 0.01272 0.00036 0.13104 24 A8 -0.01458 -0.00219 0.00000 0.14954 25 A9 -0.00007 -0.01769 -0.00002 0.14989 26 A10 -0.04935 0.10767 0.00025 0.16137 27 A11 0.02686 -0.02562 -0.00016 0.19763 28 A12 0.03050 -0.04150 -0.00040 0.22281 29 A13 -0.03806 -0.02679 -0.00002 0.35998 30 A14 -0.04811 0.08671 -0.00001 0.36030 31 A15 0.01217 -0.01983 0.00001 0.36031 32 A16 0.00668 0.09589 -0.00002 0.36036 33 A17 -0.05788 -0.05295 -0.00001 0.36057 34 A18 0.04091 0.10799 0.00000 0.36058 35 A19 0.09866 -0.00802 -0.00002 0.36064 36 A20 0.07871 -0.03265 -0.00004 0.36161 37 A21 -0.17996 -0.03810 0.00000 0.36367 38 A22 -0.02561 0.02183 0.00009 0.36582 39 A23 0.01415 -0.02130 0.00005 0.39468 40 A24 -0.03040 -0.00727 0.00010 0.41282 41 A25 0.16476 -0.13628 -0.00014 0.42716 42 A26 -0.06547 -0.06384 0.00021 0.45247 43 A27 0.03435 0.00457 0.000001000.00000 44 A28 -0.01036 0.03766 0.000001000.00000 45 A29 -0.04992 0.04477 0.000001000.00000 46 A30 -0.01241 0.01893 0.000001000.00000 47 D1 -0.05831 -0.09154 0.000001000.00000 48 D2 -0.01040 -0.06611 0.000001000.00000 49 D3 0.05988 -0.12566 0.000001000.00000 50 D4 0.10779 -0.10022 0.000001000.00000 51 D5 -0.08431 0.06783 0.000001000.00000 52 D6 -0.03639 0.09326 0.000001000.00000 53 D7 0.00660 0.03537 0.000001000.00000 54 D8 0.01100 0.03464 0.000001000.00000 55 D9 0.03542 0.02977 0.000001000.00000 56 D10 -0.02325 0.03094 0.000001000.00000 57 D11 -0.01885 0.03021 0.000001000.00000 58 D12 0.00557 0.02534 0.000001000.00000 59 D13 -0.00097 0.03390 0.000001000.00000 60 D14 0.00343 0.03317 0.000001000.00000 61 D15 0.02785 0.02830 0.000001000.00000 62 D16 0.13578 -0.03109 0.000001000.00000 63 D17 0.20558 -0.06201 0.000001000.00000 64 D18 0.05918 0.12244 0.000001000.00000 65 D19 0.08492 -0.05338 0.000001000.00000 66 D20 0.15472 -0.08430 0.000001000.00000 67 D21 0.00832 0.10016 0.000001000.00000 68 D22 0.01209 0.01936 0.000001000.00000 69 D23 -0.07507 0.01056 0.000001000.00000 70 D24 0.10628 0.02955 0.000001000.00000 71 D25 0.00426 0.02477 0.000001000.00000 72 D26 -0.08290 0.01597 0.000001000.00000 73 D27 0.09845 0.03496 0.000001000.00000 74 D28 0.00132 0.02200 0.000001000.00000 75 D29 -0.08584 0.01320 0.000001000.00000 76 D30 0.09551 0.03219 0.000001000.00000 77 D31 -0.20657 0.07037 0.000001000.00000 78 D32 -0.07533 0.09258 0.000001000.00000 79 D33 -0.22509 0.06904 0.000001000.00000 80 D34 -0.09385 0.09125 0.000001000.00000 81 D35 -0.28429 -0.10403 0.000001000.00000 82 D36 -0.15305 -0.08182 0.000001000.00000 83 D37 0.11503 0.01668 0.000001000.00000 84 D38 0.13155 -0.12760 0.000001000.00000 85 D39 -0.02168 0.08669 0.000001000.00000 86 D40 -0.00713 -0.00838 0.000001000.00000 87 D41 0.00939 -0.15266 0.000001000.00000 88 D42 -0.14383 0.06163 0.000001000.00000 RFO step: Lambda0=6.641251516D-08 Lambda=-5.56421828D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00153602 RMS(Int)= 0.00000171 Iteration 2 RMS(Cart)= 0.00000166 RMS(Int)= 0.00000064 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000064 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63247 0.00010 0.00000 0.00022 0.00022 2.63269 R2 4.17769 -0.00012 0.00000 -0.00664 -0.00664 4.17105 R3 2.05425 -0.00002 0.00000 -0.00001 -0.00001 2.05425 R4 2.05378 -0.00002 0.00000 -0.00002 -0.00002 2.05376 R5 2.63316 -0.00005 0.00000 -0.00013 -0.00013 2.63304 R6 2.06200 0.00003 0.00000 -0.00001 -0.00001 2.06199 R7 4.17165 -0.00021 0.00000 -0.00473 -0.00473 4.16692 R8 2.05407 -0.00001 0.00000 0.00001 0.00001 2.05408 R9 2.05387 0.00000 0.00000 0.00004 0.00004 2.05391 R10 2.63333 -0.00006 0.00000 0.00004 0.00004 2.63337 R11 2.05417 -0.00004 0.00000 -0.00002 -0.00002 2.05415 R12 2.05391 -0.00004 0.00000 -0.00005 -0.00005 2.05386 R13 2.63159 0.00013 0.00000 0.00038 0.00038 2.63197 R14 2.06187 0.00004 0.00000 0.00000 0.00000 2.06187 R15 2.05398 -0.00001 0.00000 0.00000 0.00000 2.05398 R16 2.05403 -0.00002 0.00000 0.00000 0.00000 2.05404 A1 1.80807 -0.00011 0.00000 0.00024 0.00024 1.80831 A2 2.08638 0.00008 0.00000 0.00035 0.00034 2.08672 A3 2.07982 -0.00006 0.00000 -0.00133 -0.00133 2.07850 A4 1.78229 -0.00005 0.00000 0.00072 0.00072 1.78301 A5 1.57508 0.00008 0.00000 0.00132 0.00132 1.57640 A6 1.99643 0.00001 0.00000 -0.00022 -0.00022 1.99620 A7 2.13739 -0.00014 0.00000 -0.00160 -0.00160 2.13578 A8 2.04254 0.00009 0.00000 0.00065 0.00065 2.04319 A9 2.04255 0.00008 0.00000 0.00060 0.00059 2.04314 A10 1.80725 0.00000 0.00000 0.00015 0.00015 1.80740 A11 2.08972 -0.00001 0.00000 -0.00018 -0.00019 2.08953 A12 2.07634 -0.00003 0.00000 -0.00079 -0.00079 2.07556 A13 1.77826 -0.00003 0.00000 0.00031 0.00031 1.77857 A14 1.57870 0.00012 0.00000 0.00197 0.00197 1.58067 A15 1.99711 0.00000 0.00000 -0.00025 -0.00026 1.99685 A16 1.80699 0.00002 0.00000 0.00087 0.00087 1.80787 A17 1.78162 -0.00004 0.00000 -0.00018 -0.00018 1.78145 A18 1.57569 0.00015 0.00000 0.00217 0.00217 1.57787 A19 2.09119 -0.00009 0.00000 -0.00136 -0.00136 2.08983 A20 2.07556 -0.00001 0.00000 0.00007 0.00007 2.07563 A21 1.99616 0.00005 0.00000 -0.00009 -0.00009 1.99607 A22 2.13386 -0.00021 0.00000 -0.00085 -0.00085 2.13301 A23 2.04448 0.00010 0.00000 0.00000 0.00000 2.04448 A24 2.04420 0.00012 0.00000 0.00034 0.00034 2.04453 A25 1.80399 0.00006 0.00000 0.00148 0.00148 1.80547 A26 1.58241 -0.00006 0.00000 0.00031 0.00031 1.58272 A27 1.77681 -0.00006 0.00000 0.00045 0.00045 1.77727 A28 2.07452 0.00000 0.00000 -0.00051 -0.00051 2.07401 A29 2.09180 0.00001 0.00000 -0.00029 -0.00029 2.09151 A30 1.99741 0.00002 0.00000 -0.00039 -0.00039 1.99702 D1 1.10744 0.00018 0.00000 0.00051 0.00051 1.10795 D2 -1.65561 0.00005 0.00000 0.00142 0.00142 -1.65419 D3 3.07376 0.00008 0.00000 0.00175 0.00175 3.07552 D4 0.31071 -0.00005 0.00000 0.00266 0.00266 0.31338 D5 -0.60381 0.00016 0.00000 -0.00078 -0.00078 -0.60459 D6 2.91632 0.00003 0.00000 0.00013 0.00013 2.91645 D7 0.01759 -0.00005 0.00000 -0.00031 -0.00031 0.01728 D8 -2.07555 -0.00004 0.00000 -0.00009 -0.00009 -2.07564 D9 2.19768 -0.00004 0.00000 0.00019 0.00019 2.19786 D10 -2.16061 -0.00007 0.00000 -0.00112 -0.00112 -2.16173 D11 2.02944 -0.00006 0.00000 -0.00090 -0.00090 2.02854 D12 0.01948 -0.00006 0.00000 -0.00062 -0.00062 0.01886 D13 2.11477 -0.00010 0.00000 -0.00128 -0.00128 2.11349 D14 0.02163 -0.00009 0.00000 -0.00106 -0.00106 0.02057 D15 -1.98832 -0.00009 0.00000 -0.00078 -0.00078 -1.98911 D16 -1.12061 -0.00018 0.00000 -0.00119 -0.00119 -1.12180 D17 -3.08295 -0.00013 0.00000 -0.00160 -0.00160 -3.08455 D18 0.59334 -0.00004 0.00000 0.00099 0.00099 0.59433 D19 1.64244 -0.00005 0.00000 -0.00209 -0.00209 1.64035 D20 -0.31990 0.00000 0.00000 -0.00250 -0.00250 -0.32240 D21 -2.92680 0.00008 0.00000 0.00009 0.00009 -2.92671 D22 0.01005 -0.00005 0.00000 0.00185 0.00185 0.01190 D23 -2.17275 0.00007 0.00000 0.00307 0.00307 -2.16968 D24 2.10283 -0.00002 0.00000 0.00265 0.00266 2.10548 D25 2.18984 -0.00008 0.00000 0.00184 0.00184 2.19168 D26 0.00703 0.00004 0.00000 0.00306 0.00306 0.01010 D27 -2.00057 -0.00005 0.00000 0.00265 0.00265 -1.99792 D28 -2.08442 -0.00005 0.00000 0.00208 0.00208 -2.08234 D29 2.01596 0.00007 0.00000 0.00330 0.00330 2.01926 D30 0.00836 -0.00002 0.00000 0.00289 0.00289 0.01125 D31 1.11752 0.00008 0.00000 -0.00289 -0.00289 1.11463 D32 -1.64611 -0.00002 0.00000 -0.00146 -0.00146 -1.64757 D33 3.08464 -0.00001 0.00000 -0.00316 -0.00316 3.08147 D34 0.32100 -0.00010 0.00000 -0.00173 -0.00173 0.31927 D35 -0.59246 -0.00010 0.00000 -0.00601 -0.00601 -0.59847 D36 2.92709 -0.00019 0.00000 -0.00458 -0.00458 2.92251 D37 -1.12963 -0.00004 0.00000 0.00186 0.00186 -1.12777 D38 0.58621 -0.00008 0.00000 0.00294 0.00294 0.58915 D39 -3.08885 -0.00001 0.00000 0.00038 0.00038 -3.08847 D40 1.63406 0.00004 0.00000 0.00036 0.00036 1.63443 D41 -2.93328 0.00001 0.00000 0.00144 0.00144 -2.93184 D42 -0.32516 0.00008 0.00000 -0.00112 -0.00112 -0.32627 Item Value Threshold Converged? Maximum Force 0.000209 0.000450 YES RMS Force 0.000081 0.000300 YES Maximum Displacement 0.005152 0.001800 NO RMS Displacement 0.001536 0.001200 NO Predicted change in Energy=-2.748580D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.809571 -0.104236 -1.762493 2 6 0 -1.644534 0.591221 -2.634314 3 6 0 -1.210525 1.049529 -3.876487 4 6 0 0.341371 2.530979 -3.367450 5 6 0 0.378763 2.500401 -1.974768 6 6 0 0.762481 1.363802 -1.267145 7 1 0 -1.176899 -0.386918 -0.779201 8 1 0 -2.515928 1.083936 -2.200113 9 1 0 -0.228217 3.235706 -1.444305 10 1 0 1.522239 0.713208 -1.692454 11 1 0 0.730285 1.366712 -0.180675 12 1 0 -0.060758 -0.777063 -2.172037 13 1 0 -1.882279 1.633766 -4.500119 14 1 0 -0.482712 0.460959 -4.428930 15 1 0 -0.017874 3.420971 -3.877788 16 1 0 1.079450 1.961082 -3.925765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393160 0.000000 3 C 2.441497 1.393343 0.000000 4 C 3.293161 2.871231 2.205038 0.000000 5 C 2.870771 2.858968 2.871829 1.393519 0.000000 6 C 2.207227 2.873979 3.286363 2.439450 1.392776 7 H 1.087061 2.148693 3.414336 4.185486 3.490856 8 H 2.124834 1.091158 2.124969 3.408924 3.230540 9 H 3.405059 3.227286 3.414646 2.125925 1.091096 10 H 2.471934 3.306121 3.514414 2.739407 2.140396 11 H 2.652733 3.501642 4.186451 3.415012 2.151182 12 H 1.086805 2.143420 2.750191 3.540319 3.312682 13 H 3.415545 2.150500 1.086970 2.651895 3.498681 14 H 2.745208 2.141832 1.086885 2.467962 3.305204 15 H 4.186686 3.492812 2.654459 1.087009 2.150874 16 H 3.537468 3.311262 2.465226 1.086858 2.142012 6 7 8 9 10 6 C 0.000000 7 H 2.657876 0.000000 8 H 3.420047 2.444464 0.000000 9 H 2.125298 3.803389 3.230322 0.000000 10 H 1.086919 3.054448 4.086802 3.080368 0.000000 11 H 1.086951 2.659098 3.833535 2.451250 1.827494 12 H 2.465736 1.827012 3.080904 4.081660 2.226385 13 H 4.185661 4.292546 2.448234 3.826242 4.507899 14 H 3.516037 3.810683 3.080534 4.083133 3.401729 15 H 3.414141 5.044264 3.810065 2.449573 3.805209 16 H 2.743260 4.528253 4.083381 3.080958 2.596330 11 12 13 14 15 11 H 0.000000 12 H 3.031013 0.000000 13 H 5.055136 3.814447 0.000000 14 H 4.509925 2.608507 1.827383 0.000000 15 H 4.295156 4.531547 2.656577 3.046556 0.000000 16 H 3.808003 3.445733 3.034610 2.223487 1.826937 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 1.109699 1.216968 -0.169892 2 6 0 1.430345 -0.008844 0.409301 3 6 0 1.095376 -1.224448 -0.183579 4 6 0 -1.109602 -1.216057 -0.169725 5 6 0 -1.428565 0.009048 0.412750 6 6 0 -1.097476 1.223323 -0.183690 7 1 0 1.337995 2.137334 0.361624 8 1 0 1.619092 -0.015963 1.483988 9 1 0 -1.611066 0.016235 1.488451 10 1 0 -1.103455 1.293401 -1.268331 11 1 0 -1.320827 2.155863 0.328115 12 1 0 1.122818 1.309285 -1.252689 13 1 0 1.319302 -2.155066 0.331505 14 1 0 1.099011 -1.299070 -1.267892 15 1 0 -1.337103 -2.139164 0.357253 16 1 0 -1.124423 -1.302799 -1.253015 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4424043 3.5666231 2.2797240 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.1410894434 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.99D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\chair boat\boat qst2 opt+freq b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000014 0.000143 0.000667 Ang= 0.08 deg. Keep R1 ints in memory in canonical form, NReq=19626819. 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(RB3LYP) = -234.543084431 A.U. after 8 cycles NFock= 8 Conv=0.70D-08 -V/T= 2.0102 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 -0.000000652 -0.000366496 0.000020039 2 6 0.000020489 0.000472359 0.000168378 3 6 0.000123212 -0.000062705 -0.000073186 4 6 0.000038445 -0.000189743 -0.000213429 5 6 -0.000389052 0.000005652 -0.000080919 6 6 0.000168736 -0.000028665 0.000088440 7 1 0.000102500 -0.000042865 0.000022085 8 1 -0.000033891 -0.000010393 -0.000008125 9 1 0.000129343 0.000123255 0.000042041 10 1 -0.000028271 -0.000069443 0.000059909 11 1 -0.000114497 0.000043144 -0.000001920 12 1 0.000018943 0.000088489 -0.000126646 13 1 -0.000015971 0.000003126 0.000006560 14 1 -0.000022895 -0.000017482 -0.000017508 15 1 -0.000057719 0.000007457 0.000061702 16 1 0.000061279 0.000044311 0.000052578 ------------------------------------------------------------------- Cartesian Forces: Max 0.000472359 RMS 0.000129305 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000149943 RMS 0.000054346 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 17 18 19 20 21 22 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.02782 0.00878 0.01591 0.01861 0.01953 Eigenvalues --- 0.02193 0.03688 0.04046 0.04919 0.05362 Eigenvalues --- 0.06028 0.06384 0.06469 0.06605 0.06808 Eigenvalues --- 0.07592 0.08129 0.08194 0.08437 0.09045 Eigenvalues --- 0.09596 0.10218 0.12195 0.14946 0.14980 Eigenvalues --- 0.15856 0.19631 0.21684 0.35996 0.36029 Eigenvalues --- 0.36030 0.36035 0.36057 0.36058 0.36063 Eigenvalues --- 0.36158 0.36367 0.36550 0.39449 0.41229 Eigenvalues --- 0.42710 0.450081000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 D41 A25 D35 1 0.59752 -0.56134 -0.14718 -0.13113 -0.12467 D38 D18 A18 D3 A10 1 -0.12183 0.12123 0.11881 -0.11516 0.10683 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03617 -0.09094 0.00006 -0.02782 2 R2 -0.50534 0.59752 -0.00010 0.00878 3 R3 0.00518 -0.00197 0.00005 0.01591 4 R4 0.00450 -0.00176 -0.00001 0.01861 5 R5 -0.05008 0.07053 0.00003 0.01953 6 R6 0.00351 -0.00465 -0.00006 0.02193 7 R7 0.41477 -0.56134 -0.00002 0.03688 8 R8 -0.00146 -0.00086 0.00004 0.04046 9 R9 -0.00099 -0.00090 -0.00002 0.04919 10 R10 -0.06165 0.07188 -0.00007 0.05362 11 R11 -0.00127 0.00060 0.00004 0.06028 12 R12 -0.00118 0.00012 -0.00001 0.06384 13 R13 0.05690 -0.09314 0.00002 0.06469 14 R14 0.00349 -0.00580 0.00001 0.06605 15 R15 0.00453 -0.00061 -0.00005 0.06808 16 R16 0.00516 -0.00171 0.00000 0.07592 17 A1 0.13337 -0.08617 -0.00009 0.08129 18 A2 -0.03793 0.03622 0.00003 0.08194 19 A3 -0.01512 0.03375 -0.00002 0.08437 20 A4 0.03311 0.00861 -0.00018 0.09045 21 A5 -0.04074 -0.09942 -0.00003 0.09596 22 A6 -0.01555 0.02102 0.00014 0.10218 23 A7 -0.00137 0.00620 0.00023 0.12195 24 A8 -0.01459 0.00185 0.00000 0.14946 25 A9 -0.00003 -0.01438 0.00000 0.14980 26 A10 -0.04948 0.10683 -0.00013 0.15856 27 A11 0.02681 -0.02760 -0.00011 0.19631 28 A12 0.03060 -0.04422 -0.00012 0.21684 29 A13 -0.03788 -0.02346 0.00000 0.35996 30 A14 -0.04779 0.09365 0.00000 0.36029 31 A15 0.01228 -0.02017 0.00000 0.36030 32 A16 0.00685 0.09887 0.00001 0.36035 33 A17 -0.05815 -0.05714 0.00000 0.36057 34 A18 0.04140 0.11881 0.00001 0.36058 35 A19 0.09867 -0.01536 0.00000 0.36063 36 A20 0.07878 -0.03334 0.00000 0.36158 37 A21 -0.18027 -0.03484 -0.00001 0.36367 38 A22 -0.02588 0.01655 0.00005 0.36550 39 A23 0.01421 -0.01982 0.00005 0.39449 40 A24 -0.03042 -0.00374 0.00010 0.41229 41 A25 0.16479 -0.13113 0.00002 0.42710 42 A26 -0.06526 -0.06747 0.00023 0.45008 43 A27 0.03436 0.00535 0.000001000.00000 44 A28 -0.01052 0.03635 0.000001000.00000 45 A29 -0.05016 0.04506 0.000001000.00000 46 A30 -0.01249 0.01898 0.000001000.00000 47 D1 -0.05778 -0.08234 0.000001000.00000 48 D2 -0.00995 -0.06032 0.000001000.00000 49 D3 0.06030 -0.11516 0.000001000.00000 50 D4 0.10813 -0.09314 0.000001000.00000 51 D5 -0.08399 0.07638 0.000001000.00000 52 D6 -0.03616 0.09840 0.000001000.00000 53 D7 0.00654 0.02889 0.000001000.00000 54 D8 0.01098 0.03002 0.000001000.00000 55 D9 0.03545 0.02591 0.000001000.00000 56 D10 -0.02338 0.02180 0.000001000.00000 57 D11 -0.01894 0.02294 0.000001000.00000 58 D12 0.00553 0.01883 0.000001000.00000 59 D13 -0.00113 0.02317 0.000001000.00000 60 D14 0.00331 0.02430 0.000001000.00000 61 D15 0.02779 0.02019 0.000001000.00000 62 D16 0.13534 -0.03907 0.000001000.00000 63 D17 0.20502 -0.07257 0.000001000.00000 64 D18 0.05913 0.12123 0.000001000.00000 65 D19 0.08455 -0.05778 0.000001000.00000 66 D20 0.15422 -0.09128 0.000001000.00000 67 D21 0.00834 0.10252 0.000001000.00000 68 D22 0.01236 0.02120 0.000001000.00000 69 D23 -0.07476 0.02120 0.000001000.00000 70 D24 0.10697 0.03475 0.000001000.00000 71 D25 0.00447 0.02556 0.000001000.00000 72 D26 -0.08266 0.02555 0.000001000.00000 73 D27 0.09907 0.03910 0.000001000.00000 74 D28 0.00158 0.02449 0.000001000.00000 75 D29 -0.08554 0.02449 0.000001000.00000 76 D30 0.09618 0.03803 0.000001000.00000 77 D31 -0.20650 0.06424 0.000001000.00000 78 D32 -0.07514 0.08631 0.000001000.00000 79 D33 -0.22518 0.05601 0.000001000.00000 80 D34 -0.09381 0.07807 0.000001000.00000 81 D35 -0.28519 -0.12467 0.000001000.00000 82 D36 -0.15383 -0.10260 0.000001000.00000 83 D37 0.11500 0.02405 0.000001000.00000 84 D38 0.13168 -0.12183 0.000001000.00000 85 D39 -0.02168 0.08926 0.000001000.00000 86 D40 -0.00725 -0.00131 0.000001000.00000 87 D41 0.00944 -0.14718 0.000001000.00000 88 D42 -0.14392 0.06391 0.000001000.00000 RFO step: Lambda0=1.214136011D-07 Lambda=-3.19909903D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00119128 RMS(Int)= 0.00000082 Iteration 2 RMS(Cart)= 0.00000090 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63269 0.00015 0.00000 0.00036 0.00036 2.63305 R2 4.17105 -0.00004 0.00000 -0.00372 -0.00372 4.16733 R3 2.05425 0.00000 0.00000 0.00001 0.00001 2.05425 R4 2.05376 0.00001 0.00000 0.00004 0.00004 2.05380 R5 2.63304 0.00005 0.00000 0.00008 0.00008 2.63311 R6 2.06199 0.00002 0.00000 -0.00002 -0.00002 2.06197 R7 4.16692 -0.00014 0.00000 -0.00171 -0.00171 4.16521 R8 2.05408 0.00001 0.00000 0.00004 0.00004 2.05412 R9 2.05391 0.00000 0.00000 0.00003 0.00003 2.05395 R10 2.63337 0.00006 0.00000 0.00023 0.00023 2.63360 R11 2.05415 0.00000 0.00000 0.00007 0.00007 2.05422 R12 2.05386 -0.00001 0.00000 0.00002 0.00002 2.05389 R13 2.63197 0.00014 0.00000 0.00040 0.00040 2.63237 R14 2.06187 0.00003 0.00000 0.00002 0.00002 2.06189 R15 2.05398 0.00000 0.00000 0.00001 0.00001 2.05398 R16 2.05404 0.00000 0.00000 0.00005 0.00005 2.05409 A1 1.80831 -0.00009 0.00000 -0.00016 -0.00016 1.80815 A2 2.08672 0.00006 0.00000 0.00062 0.00062 2.08734 A3 2.07850 -0.00003 0.00000 -0.00102 -0.00102 2.07748 A4 1.78301 -0.00005 0.00000 -0.00007 -0.00007 1.78294 A5 1.57640 0.00006 0.00000 0.00095 0.00095 1.57734 A6 1.99620 0.00001 0.00000 0.00000 0.00000 1.99620 A7 2.13578 -0.00004 0.00000 -0.00091 -0.00091 2.13487 A8 2.04319 0.00004 0.00000 0.00048 0.00048 2.04367 A9 2.04314 0.00003 0.00000 0.00047 0.00047 2.04361 A10 1.80740 -0.00001 0.00000 -0.00024 -0.00024 1.80717 A11 2.08953 0.00001 0.00000 0.00032 0.00032 2.08985 A12 2.07556 -0.00002 0.00000 -0.00056 -0.00056 2.07500 A13 1.77857 -0.00004 0.00000 0.00016 0.00016 1.77873 A14 1.58067 0.00007 0.00000 0.00071 0.00071 1.58138 A15 1.99685 0.00000 0.00000 -0.00009 -0.00009 1.99676 A16 1.80787 -0.00001 0.00000 0.00019 0.00019 1.80806 A17 1.78145 -0.00001 0.00000 -0.00007 -0.00007 1.78138 A18 1.57787 0.00007 0.00000 0.00068 0.00068 1.57855 A19 2.08983 -0.00005 0.00000 -0.00085 -0.00085 2.08897 A20 2.07563 0.00000 0.00000 0.00042 0.00042 2.07604 A21 1.99607 0.00003 0.00000 0.00009 0.00009 1.99617 A22 2.13301 -0.00007 0.00000 0.00034 0.00033 2.13334 A23 2.04448 0.00005 0.00000 -0.00019 -0.00019 2.04429 A24 2.04453 0.00004 0.00000 -0.00013 -0.00013 2.04441 A25 1.80547 0.00001 0.00000 0.00087 0.00087 1.80634 A26 1.58272 -0.00004 0.00000 -0.00034 -0.00034 1.58238 A27 1.77727 -0.00003 0.00000 0.00050 0.00050 1.77776 A28 2.07401 0.00001 0.00000 0.00010 0.00010 2.07412 A29 2.09151 0.00001 0.00000 -0.00045 -0.00045 2.09106 A30 1.99702 0.00001 0.00000 -0.00020 -0.00020 1.99682 D1 1.10795 0.00013 0.00000 0.00182 0.00182 1.10977 D2 -1.65419 0.00004 0.00000 0.00159 0.00159 -1.65260 D3 3.07552 0.00003 0.00000 0.00193 0.00193 3.07745 D4 0.31338 -0.00006 0.00000 0.00170 0.00170 0.31507 D5 -0.60459 0.00012 0.00000 0.00112 0.00112 -0.60347 D6 2.91645 0.00002 0.00000 0.00088 0.00088 2.91734 D7 0.01728 -0.00005 0.00000 -0.00198 -0.00198 0.01530 D8 -2.07564 -0.00005 0.00000 -0.00212 -0.00212 -2.07776 D9 2.19786 -0.00005 0.00000 -0.00189 -0.00189 2.19597 D10 -2.16173 -0.00006 0.00000 -0.00257 -0.00257 -2.16430 D11 2.02854 -0.00006 0.00000 -0.00271 -0.00271 2.02582 D12 0.01886 -0.00006 0.00000 -0.00248 -0.00248 0.01637 D13 2.11349 -0.00008 0.00000 -0.00279 -0.00279 2.11071 D14 0.02057 -0.00008 0.00000 -0.00293 -0.00293 0.01764 D15 -1.98911 -0.00007 0.00000 -0.00270 -0.00270 -1.99181 D16 -1.12180 -0.00012 0.00000 -0.00110 -0.00110 -1.12290 D17 -3.08455 -0.00007 0.00000 -0.00129 -0.00129 -3.08584 D18 0.59433 -0.00005 0.00000 -0.00058 -0.00058 0.59375 D19 1.64035 -0.00002 0.00000 -0.00086 -0.00086 1.63949 D20 -0.32240 0.00002 0.00000 -0.00105 -0.00105 -0.32345 D21 -2.92671 0.00004 0.00000 -0.00034 -0.00034 -2.92705 D22 0.01190 -0.00004 0.00000 0.00064 0.00064 0.01254 D23 -2.16968 0.00003 0.00000 0.00154 0.00154 -2.16814 D24 2.10548 -0.00002 0.00000 0.00129 0.00129 2.10678 D25 2.19168 -0.00005 0.00000 0.00096 0.00096 2.19264 D26 0.01010 0.00002 0.00000 0.00186 0.00186 0.01196 D27 -1.99792 -0.00003 0.00000 0.00161 0.00161 -1.99631 D28 -2.08234 -0.00004 0.00000 0.00105 0.00105 -2.08128 D29 2.01926 0.00003 0.00000 0.00196 0.00196 2.02122 D30 0.01125 -0.00002 0.00000 0.00171 0.00171 0.01295 D31 1.11463 0.00007 0.00000 -0.00163 -0.00163 1.11300 D32 -1.64757 -0.00002 0.00000 -0.00165 -0.00165 -1.64922 D33 3.08147 0.00002 0.00000 -0.00202 -0.00202 3.07946 D34 0.31927 -0.00006 0.00000 -0.00203 -0.00203 0.31724 D35 -0.59847 -0.00001 0.00000 -0.00269 -0.00269 -0.60116 D36 2.92251 -0.00009 0.00000 -0.00271 -0.00271 2.91981 D37 -1.12777 -0.00003 0.00000 0.00199 0.00199 -1.12578 D38 0.58915 -0.00007 0.00000 0.00214 0.00214 0.59129 D39 -3.08847 -0.00001 0.00000 0.00096 0.00096 -3.08751 D40 1.63443 0.00005 0.00000 0.00199 0.00199 1.63642 D41 -2.93184 0.00001 0.00000 0.00214 0.00214 -2.92970 D42 -0.32627 0.00008 0.00000 0.00096 0.00096 -0.32531 Item Value Threshold Converged? Maximum Force 0.000150 0.000450 YES RMS Force 0.000054 0.000300 YES Maximum Displacement 0.003923 0.001800 NO RMS Displacement 0.001191 0.001200 YES Predicted change in Energy=-1.538766D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.808760 -0.103957 -1.762709 2 6 0 -1.644348 0.592100 -2.633757 3 6 0 -1.210260 1.049572 -3.876256 4 6 0 0.341003 2.530553 -3.367849 5 6 0 0.378909 2.500222 -1.975052 6 6 0 0.761141 1.363239 -1.266821 7 1 0 -1.175191 -0.388209 -0.779532 8 1 0 -2.515181 1.085399 -2.199125 9 1 0 -0.226777 3.236677 -1.444687 10 1 0 1.521209 0.712247 -1.690974 11 1 0 0.728255 1.366945 -0.180349 12 1 0 -0.060474 -0.776272 -2.174113 13 1 0 -1.881786 1.633331 -4.500622 14 1 0 -0.482816 0.459926 -4.428069 15 1 0 -0.018997 3.420734 -3.877404 16 1 0 1.079363 1.961549 -3.926726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393351 0.000000 3 C 2.441088 1.393383 0.000000 4 C 3.292274 2.870211 2.204132 0.000000 5 C 2.870086 2.858040 2.871309 1.393643 0.000000 6 C 2.205257 2.872202 3.285416 2.439970 1.392990 7 H 1.087064 2.149248 3.414402 4.185379 3.491064 8 H 2.125300 1.091146 2.125293 3.407664 3.229193 9 H 3.405830 3.227566 3.415141 2.125920 1.091104 10 H 2.469836 3.305152 3.514281 2.740626 2.140655 11 H 2.651383 3.499835 4.185486 3.415275 2.151120 12 H 1.086826 2.142982 2.748273 3.538542 3.311811 13 H 3.415512 2.150749 1.086993 2.651221 3.498677 14 H 2.743783 2.141538 1.086902 2.467841 3.304946 15 H 4.185584 3.491360 2.653586 1.087046 2.150492 16 H 3.537554 3.311459 2.465080 1.086870 2.142390 6 7 8 9 10 6 C 0.000000 7 H 2.656012 0.000000 8 H 3.417699 2.445882 0.000000 9 H 2.125414 3.805485 3.230165 0.000000 10 H 1.086922 3.051606 4.085328 3.080399 0.000000 11 H 1.086976 2.657573 3.830745 2.450824 1.827400 12 H 2.464901 1.827030 3.080913 4.082092 2.225047 13 H 4.185150 4.293298 2.449144 3.827337 4.508092 14 H 3.515237 3.809270 3.080571 4.083683 3.401686 15 H 3.414241 5.043971 3.808064 2.448502 3.806391 16 H 2.744874 4.528709 4.083257 3.080985 2.598956 11 12 13 14 15 11 H 0.000000 12 H 3.031595 0.000000 13 H 5.054507 3.812611 0.000000 14 H 4.509158 2.605163 1.827365 0.000000 15 H 4.294724 4.529655 2.655785 3.047088 0.000000 16 H 3.809485 3.444785 3.034054 2.224099 1.827032 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 1.109464 1.216356 -0.170218 2 6 0 1.429375 -0.009258 0.410261 3 6 0 1.094687 -1.224652 -0.183303 4 6 0 -1.109388 -1.215879 -0.170134 5 6 0 -1.428603 0.009454 0.412018 6 6 0 -1.095740 1.224018 -0.183347 7 1 0 1.338408 2.137469 0.359730 8 1 0 1.616958 -0.016180 1.485139 9 1 0 -1.613042 0.016377 1.487398 10 1 0 -1.101626 1.295266 -1.267916 11 1 0 -1.318925 2.156182 0.329269 12 1 0 1.123343 1.306654 -1.253197 13 1 0 1.318462 -2.155688 0.331141 14 1 0 1.099414 -1.298359 -1.267692 15 1 0 -1.337133 -2.138408 0.357824 16 1 0 -1.124634 -1.303547 -1.253355 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4421770 3.5694704 2.2808859 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.1677994823 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.99D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\chair boat\boat qst2 opt+freq b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000013 0.000147 0.000184 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=19626819. 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(RB3LYP) = -234.543086661 A.U. after 8 cycles NFock= 8 Conv=0.53D-08 -V/T= 2.0102 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 -0.000039137 -0.000250066 -0.000055727 2 6 0.000044182 0.000309937 0.000095476 3 6 0.000042618 -0.000117065 0.000001757 4 6 0.000068891 -0.000078122 -0.000050482 5 6 -0.000302403 -0.000000439 -0.000125102 6 6 0.000190056 0.000017403 0.000042057 7 1 0.000079112 -0.000011338 0.000014646 8 1 -0.000034803 -0.000020353 -0.000010141 9 1 0.000067737 0.000074126 0.000030806 10 1 -0.000017114 -0.000049475 0.000054752 11 1 -0.000087812 0.000049299 -0.000008947 12 1 -0.000000961 0.000056245 -0.000090811 13 1 -0.000006170 0.000021521 0.000038997 14 1 -0.000022282 0.000001007 -0.000026208 15 1 0.000001594 -0.000004044 0.000032146 16 1 0.000016493 0.000001364 0.000056780 ------------------------------------------------------------------- Cartesian Forces: Max 0.000309937 RMS 0.000091629 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000087508 RMS 0.000036285 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 17 18 19 20 21 22 23 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.02901 0.00696 0.01389 0.01753 0.01901 Eigenvalues --- 0.02120 0.03722 0.04003 0.04891 0.05249 Eigenvalues --- 0.05991 0.06368 0.06470 0.06582 0.06739 Eigenvalues --- 0.07547 0.07654 0.08179 0.08418 0.08564 Eigenvalues --- 0.09592 0.09989 0.11640 0.14945 0.14980 Eigenvalues --- 0.15674 0.19506 0.21406 0.35995 0.36029 Eigenvalues --- 0.36030 0.36035 0.36057 0.36058 0.36063 Eigenvalues --- 0.36156 0.36367 0.36519 0.39425 0.41151 Eigenvalues --- 0.42694 0.446651000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 D41 A25 D38 1 0.59718 -0.56485 -0.13709 -0.12991 -0.12530 D35 A18 D36 D18 D6 1 -0.12345 0.12303 -0.11504 0.10855 0.10631 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03615 -0.08959 0.00005 -0.02901 2 R2 -0.50545 0.59718 -0.00013 0.00696 3 R3 0.00518 -0.00208 0.00008 0.01389 4 R4 0.00450 -0.00173 -0.00004 0.01753 5 R5 -0.04997 0.07238 0.00002 0.01901 6 R6 0.00350 -0.00481 -0.00001 0.02120 7 R7 0.41439 -0.56485 0.00000 0.03722 8 R8 -0.00146 -0.00048 -0.00003 0.04003 9 R9 -0.00098 -0.00094 -0.00003 0.04891 10 R10 -0.06165 0.07478 -0.00004 0.05249 11 R11 -0.00126 0.00092 0.00002 0.05991 12 R12 -0.00118 -0.00003 -0.00003 0.06368 13 R13 0.05697 -0.09134 0.00000 0.06470 14 R14 0.00349 -0.00572 0.00002 0.06582 15 R15 0.00453 -0.00082 -0.00004 0.06739 16 R16 0.00516 -0.00158 0.00010 0.07547 17 A1 0.13322 -0.09462 0.00011 0.07654 18 A2 -0.03783 0.04261 0.00000 0.08179 19 A3 -0.01534 0.03000 -0.00002 0.08418 20 A4 0.03300 0.00365 0.00008 0.08564 21 A5 -0.04042 -0.09622 -0.00003 0.09592 22 A6 -0.01558 0.02379 0.00007 0.09989 23 A7 -0.00133 0.00367 0.00010 0.11640 24 A8 -0.01461 0.00579 0.00000 0.14945 25 A9 -0.00001 -0.01068 0.00000 0.14980 26 A10 -0.04957 0.10239 -0.00006 0.15674 27 A11 0.02679 -0.02693 0.00007 0.19506 28 A12 0.03062 -0.04544 -0.00010 0.21406 29 A13 -0.03776 -0.02110 -0.00001 0.35995 30 A14 -0.04768 0.09520 0.00000 0.36029 31 A15 0.01231 -0.01934 0.00000 0.36030 32 A16 0.00687 0.09702 0.00000 0.36035 33 A17 -0.05825 -0.05964 -0.00001 0.36057 34 A18 0.04169 0.12303 0.00000 0.36058 35 A19 0.09870 -0.02097 -0.00001 0.36063 36 A20 0.07883 -0.03255 -0.00002 0.36156 37 A21 -0.18046 -0.02945 -0.00001 0.36367 38 A22 -0.02599 0.01601 0.00004 0.36519 39 A23 0.01425 -0.01760 0.00002 0.39425 40 A24 -0.03034 -0.00104 0.00004 0.41151 41 A25 0.16473 -0.12991 -0.00010 0.42694 42 A26 -0.06523 -0.07602 0.00007 0.44665 43 A27 0.03447 0.00509 0.000001000.00000 44 A28 -0.01051 0.03830 0.000001000.00000 45 A29 -0.05033 0.04534 0.000001000.00000 46 A30 -0.01252 0.02072 0.000001000.00000 47 D1 -0.05731 -0.06061 0.000001000.00000 48 D2 -0.00962 -0.05469 0.000001000.00000 49 D3 0.06069 -0.10258 0.000001000.00000 50 D4 0.10839 -0.09667 0.000001000.00000 51 D5 -0.08362 0.10039 0.000001000.00000 52 D6 -0.03593 0.10631 0.000001000.00000 53 D7 0.00621 0.01174 0.000001000.00000 54 D8 0.01068 0.01316 0.000001000.00000 55 D9 0.03520 0.00935 0.000001000.00000 56 D10 -0.02371 0.00339 0.000001000.00000 57 D11 -0.01924 0.00481 0.000001000.00000 58 D12 0.00527 0.00099 0.000001000.00000 59 D13 -0.00152 0.00170 0.000001000.00000 60 D14 0.00295 0.00312 0.000001000.00000 61 D15 0.02747 -0.00069 0.000001000.00000 62 D16 0.13505 -0.05047 0.000001000.00000 63 D17 0.20468 -0.08413 0.000001000.00000 64 D18 0.05896 0.10855 0.000001000.00000 65 D19 0.08438 -0.05303 0.000001000.00000 66 D20 0.15401 -0.08669 0.000001000.00000 67 D21 0.00830 0.10599 0.000001000.00000 68 D22 0.01254 0.01340 0.000001000.00000 69 D23 -0.07457 0.02159 0.000001000.00000 70 D24 0.10733 0.02887 0.000001000.00000 71 D25 0.00462 0.01768 0.000001000.00000 72 D26 -0.08249 0.02587 0.000001000.00000 73 D27 0.09941 0.03315 0.000001000.00000 74 D28 0.00175 0.01812 0.000001000.00000 75 D29 -0.08536 0.02631 0.000001000.00000 76 D30 0.09654 0.03359 0.000001000.00000 77 D31 -0.20644 0.06975 0.000001000.00000 78 D32 -0.07511 0.07816 0.000001000.00000 79 D33 -0.22524 0.05414 0.000001000.00000 80 D34 -0.09391 0.06256 0.000001000.00000 81 D35 -0.28560 -0.12345 0.000001000.00000 82 D36 -0.15427 -0.11504 0.000001000.00000 83 D37 0.11515 0.02940 0.000001000.00000 84 D38 0.13185 -0.12530 0.000001000.00000 85 D39 -0.02152 0.09389 0.000001000.00000 86 D40 -0.00708 0.01761 0.000001000.00000 87 D41 0.00963 -0.13709 0.000001000.00000 88 D42 -0.14375 0.08209 0.000001000.00000 RFO step: Lambda0=8.510139588D-08 Lambda=-3.60712624D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00210770 RMS(Int)= 0.00000242 Iteration 2 RMS(Cart)= 0.00000287 RMS(Int)= 0.00000073 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000073 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63305 0.00004 0.00000 -0.00012 -0.00012 2.63293 R2 4.16733 0.00002 0.00000 0.00037 0.00037 4.16770 R3 2.05425 -0.00001 0.00000 -0.00007 -0.00007 2.05419 R4 2.05380 0.00000 0.00000 -0.00001 -0.00001 2.05380 R5 2.63311 -0.00005 0.00000 -0.00029 -0.00029 2.63282 R6 2.06197 0.00001 0.00000 -0.00003 -0.00003 2.06193 R7 4.16521 -0.00005 0.00000 0.00191 0.00191 4.16712 R8 2.05412 -0.00001 0.00000 -0.00004 -0.00004 2.05408 R9 2.05395 0.00000 0.00000 -0.00003 -0.00003 2.05392 R10 2.63360 -0.00006 0.00000 -0.00028 -0.00028 2.63333 R11 2.05422 -0.00002 0.00000 -0.00003 -0.00003 2.05419 R12 2.05389 -0.00002 0.00000 -0.00006 -0.00006 2.05383 R13 2.63237 0.00006 0.00000 0.00013 0.00013 2.63250 R14 2.06189 0.00003 0.00000 0.00003 0.00003 2.06192 R15 2.05398 0.00000 0.00000 -0.00004 -0.00004 2.05394 R16 2.05409 -0.00001 0.00000 -0.00001 -0.00001 2.05408 A1 1.80815 -0.00005 0.00000 -0.00059 -0.00059 1.80755 A2 2.08734 0.00003 0.00000 0.00091 0.00091 2.08826 A3 2.07748 -0.00001 0.00000 -0.00093 -0.00093 2.07655 A4 1.78294 -0.00005 0.00000 -0.00088 -0.00087 1.78207 A5 1.57734 0.00005 0.00000 0.00081 0.00082 1.57816 A6 1.99620 0.00001 0.00000 0.00034 0.00034 1.99654 A7 2.13487 -0.00006 0.00000 -0.00100 -0.00100 2.13388 A8 2.04367 0.00004 0.00000 0.00062 0.00062 2.04429 A9 2.04361 0.00003 0.00000 0.00066 0.00066 2.04427 A10 1.80717 0.00000 0.00000 -0.00046 -0.00046 1.80671 A11 2.08985 0.00000 0.00000 0.00042 0.00042 2.09027 A12 2.07500 -0.00001 0.00000 -0.00035 -0.00035 2.07464 A13 1.77873 -0.00004 0.00000 0.00018 0.00019 1.77892 A14 1.58138 0.00004 0.00000 -0.00023 -0.00023 1.58114 A15 1.99676 0.00000 0.00000 0.00018 0.00018 1.99694 A16 1.80806 -0.00001 0.00000 -0.00025 -0.00026 1.80780 A17 1.78138 0.00000 0.00000 -0.00024 -0.00024 1.78113 A18 1.57855 0.00004 0.00000 0.00002 0.00003 1.57857 A19 2.08897 -0.00003 0.00000 -0.00082 -0.00082 2.08816 A20 2.07604 0.00000 0.00000 0.00063 0.00063 2.07668 A21 1.99617 0.00002 0.00000 0.00050 0.00050 1.99667 A22 2.13334 -0.00007 0.00000 0.00085 0.00085 2.13420 A23 2.04429 0.00004 0.00000 -0.00031 -0.00031 2.04398 A24 2.04441 0.00004 0.00000 -0.00020 -0.00019 2.04421 A25 1.80634 0.00000 0.00000 0.00045 0.00045 1.80679 A26 1.58238 -0.00002 0.00000 -0.00100 -0.00100 1.58138 A27 1.77776 -0.00001 0.00000 0.00054 0.00054 1.77830 A28 2.07412 0.00001 0.00000 0.00082 0.00082 2.07493 A29 2.09106 0.00000 0.00000 -0.00084 -0.00084 2.09021 A30 1.99682 0.00001 0.00000 0.00005 0.00005 1.99687 D1 1.10977 0.00009 0.00000 0.00378 0.00377 1.11355 D2 -1.65260 0.00003 0.00000 0.00279 0.00279 -1.64981 D3 3.07745 0.00001 0.00000 0.00271 0.00271 3.08016 D4 0.31507 -0.00005 0.00000 0.00173 0.00173 0.31680 D5 -0.60347 0.00007 0.00000 0.00346 0.00346 -0.60001 D6 2.91734 0.00001 0.00000 0.00248 0.00248 2.91982 D7 0.01530 -0.00004 0.00000 -0.00445 -0.00445 0.01086 D8 -2.07776 -0.00005 0.00000 -0.00508 -0.00508 -2.08284 D9 2.19597 -0.00005 0.00000 -0.00496 -0.00496 2.19102 D10 -2.16430 -0.00004 0.00000 -0.00482 -0.00482 -2.16912 D11 2.02582 -0.00004 0.00000 -0.00545 -0.00545 2.02037 D12 0.01637 -0.00005 0.00000 -0.00533 -0.00533 0.01104 D13 2.11071 -0.00005 0.00000 -0.00527 -0.00527 2.10543 D14 0.01764 -0.00006 0.00000 -0.00591 -0.00591 0.01173 D15 -1.99181 -0.00006 0.00000 -0.00578 -0.00578 -1.99759 D16 -1.12290 -0.00008 0.00000 -0.00116 -0.00115 -1.12406 D17 -3.08584 -0.00003 0.00000 -0.00127 -0.00127 -3.08711 D18 0.59375 -0.00003 0.00000 -0.00182 -0.00182 0.59193 D19 1.63949 -0.00002 0.00000 -0.00018 -0.00018 1.63930 D20 -0.32345 0.00003 0.00000 -0.00030 -0.00030 -0.32375 D21 -2.92705 0.00003 0.00000 -0.00084 -0.00084 -2.92790 D22 0.01254 -0.00003 0.00000 -0.00102 -0.00102 0.01152 D23 -2.16814 0.00001 0.00000 0.00010 0.00010 -2.16804 D24 2.10678 -0.00002 0.00000 -0.00039 -0.00039 2.10638 D25 2.19264 -0.00004 0.00000 -0.00066 -0.00066 2.19198 D26 0.01196 -0.00001 0.00000 0.00046 0.00046 0.01242 D27 -1.99631 -0.00004 0.00000 -0.00004 -0.00004 -1.99634 D28 -2.08128 -0.00004 0.00000 -0.00052 -0.00052 -2.08180 D29 2.02122 0.00000 0.00000 0.00061 0.00061 2.02183 D30 0.01295 -0.00003 0.00000 0.00011 0.00011 0.01306 D31 1.11300 0.00006 0.00000 -0.00022 -0.00022 1.11278 D32 -1.64922 0.00000 0.00000 -0.00120 -0.00120 -1.65042 D33 3.07946 0.00004 0.00000 -0.00112 -0.00112 3.07834 D34 0.31724 -0.00003 0.00000 -0.00210 -0.00210 0.31514 D35 -0.60116 0.00002 0.00000 -0.00030 -0.00031 -0.60146 D36 2.91981 -0.00004 0.00000 -0.00129 -0.00129 2.91852 D37 -1.12578 -0.00003 0.00000 0.00257 0.00257 -1.12321 D38 0.59129 -0.00005 0.00000 0.00192 0.00192 0.59321 D39 -3.08751 -0.00001 0.00000 0.00199 0.00199 -3.08552 D40 1.63642 0.00004 0.00000 0.00353 0.00353 1.63995 D41 -2.92970 0.00001 0.00000 0.00288 0.00288 -2.92682 D42 -0.32531 0.00005 0.00000 0.00295 0.00295 -0.32236 Item Value Threshold Converged? Maximum Force 0.000088 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.008266 0.001800 NO RMS Displacement 0.002108 0.001200 NO Predicted change in Energy=-1.760836D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.807984 -0.104768 -1.764136 2 6 0 -1.644573 0.592651 -2.633030 3 6 0 -1.211445 1.049440 -3.875941 4 6 0 0.341867 2.530023 -3.368246 5 6 0 0.379435 2.500355 -1.975572 6 6 0 0.760064 1.363818 -1.265630 7 1 0 -1.172562 -0.391543 -0.781042 8 1 0 -2.514486 1.086331 -2.197036 9 1 0 -0.224900 3.238513 -1.446004 10 1 0 1.520815 0.711854 -1.686999 11 1 0 0.724592 1.369228 -0.179249 12 1 0 -0.059623 -0.775181 -2.178487 13 1 0 -1.882888 1.633408 -4.500166 14 1 0 -0.484472 0.459218 -4.427733 15 1 0 -0.018118 3.420351 -3.877520 16 1 0 1.079570 1.960353 -3.927252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393288 0.000000 3 C 2.440225 1.393228 0.000000 4 C 3.292028 2.870521 2.205143 0.000000 5 C 2.870773 2.858005 2.871838 1.393497 0.000000 6 C 2.205454 2.871717 3.286244 2.440475 1.393059 7 H 1.087029 2.149720 3.414139 4.186008 3.492660 8 H 2.125622 1.091127 2.125558 3.408039 3.228512 9 H 3.408625 3.228791 3.416124 2.125606 1.091119 10 H 2.469033 3.305884 3.517197 2.742672 2.141205 11 H 2.652041 3.498150 4.185216 3.415205 2.150664 12 H 1.086822 2.142345 2.745411 3.535688 3.311054 13 H 3.415045 2.150852 1.086974 2.652300 3.499040 14 H 2.741803 2.141167 1.086888 2.468517 3.305400 15 H 4.185301 3.491418 2.654289 1.087030 2.149848 16 H 3.536475 3.311582 2.465998 1.086838 2.142626 6 7 8 9 10 6 C 0.000000 7 H 2.655402 0.000000 8 H 3.415727 2.447430 0.000000 9 H 2.125364 3.810189 3.230811 0.000000 10 H 1.086899 3.048363 4.084608 3.080520 0.000000 11 H 1.086973 2.657378 3.826633 2.449577 1.827408 12 H 2.465869 1.827201 3.080896 4.083330 2.224998 13 H 4.185702 4.293818 2.450024 3.827949 4.510916 14 H 3.516541 3.807311 3.080623 4.084429 3.405381 15 H 3.414215 5.044943 3.808350 2.447058 3.808235 16 H 2.746301 4.527930 4.083479 3.080897 2.602341 11 12 13 14 15 11 H 0.000000 12 H 3.034870 0.000000 13 H 5.053619 3.809959 0.000000 14 H 4.509941 2.600643 1.827440 0.000000 15 H 4.293708 4.526690 2.656731 3.047709 0.000000 16 H 3.810900 3.440797 3.035010 2.224886 1.827289 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 1.109018 1.216341 -0.171569 2 6 0 1.428852 -0.008018 0.411443 3 6 0 1.096322 -1.223828 -0.182118 4 6 0 -1.108784 -1.216518 -0.171506 5 6 0 -1.429108 0.008141 0.411104 6 6 0 -1.096398 1.223902 -0.182060 7 1 0 1.337634 2.139041 0.355679 8 1 0 1.614933 -0.013655 1.486571 9 1 0 -1.615763 0.013699 1.486124 10 1 0 -1.102491 1.298120 -1.266405 11 1 0 -1.319603 2.154603 0.333195 12 1 0 1.122471 1.303204 -1.254831 13 1 0 1.320311 -2.154680 0.332522 14 1 0 1.102105 -1.297333 -1.266502 15 1 0 -1.336264 -2.139009 0.356601 16 1 0 -1.122739 -1.304117 -1.254718 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4426015 3.5684201 2.2806480 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.1620923394 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.99D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\chair boat\boat qst2 opt+freq b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000003 0.000165 -0.000316 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=19626819. 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(RB3LYP) = -234.543089091 A.U. after 8 cycles NFock= 8 Conv=0.80D-08 -V/T= 2.0102 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 0.000010186 -0.000156562 0.000009058 2 6 0.000034539 0.000223084 0.000057672 3 6 0.000020638 -0.000082911 -0.000032894 4 6 0.000058419 0.000006844 -0.000027957 5 6 -0.000278114 0.000015569 -0.000074066 6 6 0.000175215 -0.000024172 0.000052795 7 1 0.000060200 0.000009071 0.000023478 8 1 -0.000049116 -0.000044661 -0.000020281 9 1 0.000008020 0.000022073 0.000023816 10 1 -0.000017127 -0.000033806 0.000025936 11 1 -0.000036380 0.000025871 0.000002368 12 1 -0.000005915 0.000016741 -0.000047808 13 1 0.000001685 0.000056663 0.000047695 14 1 -0.000025475 0.000009174 -0.000046495 15 1 0.000047527 -0.000009498 -0.000034928 16 1 -0.000004302 -0.000033477 0.000041612 ------------------------------------------------------------------- Cartesian Forces: Max 0.000278114 RMS 0.000070781 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000095635 RMS 0.000029416 Search for a saddle point. Step number 26 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 17 18 19 20 21 22 23 24 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.02966 0.00465 0.00937 0.01721 0.01937 Eigenvalues --- 0.02200 0.03705 0.04002 0.04870 0.05194 Eigenvalues --- 0.05971 0.06347 0.06462 0.06559 0.06697 Eigenvalues --- 0.07237 0.07617 0.08167 0.08405 0.08498 Eigenvalues --- 0.09590 0.09917 0.11497 0.14949 0.14986 Eigenvalues --- 0.15623 0.19452 0.21281 0.35994 0.36028 Eigenvalues --- 0.36030 0.36035 0.36057 0.36058 0.36063 Eigenvalues --- 0.36154 0.36366 0.36500 0.39419 0.41117 Eigenvalues --- 0.42655 0.445621000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 D38 D41 A25 1 0.60514 -0.55788 -0.13648 -0.13346 -0.13152 A18 D21 D36 D4 D5 1 0.12279 0.11414 -0.11292 -0.11138 0.10868 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03607 -0.08959 0.00002 -0.02966 2 R2 -0.50532 0.60514 -0.00010 0.00465 3 R3 0.00517 -0.00272 0.00007 0.00937 4 R4 0.00450 -0.00188 0.00000 0.01721 5 R5 -0.04998 0.06941 0.00001 0.01937 6 R6 0.00349 -0.00451 0.00003 0.02200 7 R7 0.41462 -0.55788 0.00003 0.03705 8 R8 -0.00147 -0.00090 0.00000 0.04002 9 R9 -0.00099 -0.00126 -0.00002 0.04870 10 R10 -0.06174 0.07108 -0.00005 0.05194 11 R11 -0.00126 0.00015 0.00002 0.05971 12 R12 -0.00119 -0.00093 -0.00002 0.06347 13 R13 0.05701 -0.09020 0.00002 0.06462 14 R14 0.00349 -0.00486 0.00001 0.06559 15 R15 0.00452 -0.00108 -0.00006 0.06697 16 R16 0.00516 -0.00202 0.00009 0.07237 17 A1 0.13324 -0.10098 0.00004 0.07617 18 A2 -0.03765 0.04466 -0.00001 0.08167 19 A3 -0.01545 0.02971 -0.00002 0.08405 20 A4 0.03277 -0.00438 -0.00006 0.08498 21 A5 -0.04026 -0.08972 -0.00002 0.09590 22 A6 -0.01553 0.02628 0.00003 0.09917 23 A7 -0.00124 0.00179 0.00010 0.11497 24 A8 -0.01465 0.00862 0.00000 0.14949 25 A9 0.00002 -0.00742 0.00001 0.14986 26 A10 -0.04959 0.09991 -0.00002 0.15623 27 A11 0.02674 -0.02808 0.00003 0.19452 28 A12 0.03060 -0.04351 -0.00004 0.21281 29 A13 -0.03767 -0.02425 -0.00001 0.35994 30 A14 -0.04780 0.09718 0.00000 0.36028 31 A15 0.01233 -0.01787 0.00000 0.36030 32 A16 0.00680 0.09265 0.00000 0.36035 33 A17 -0.05829 -0.05454 0.00000 0.36057 34 A18 0.04180 0.12279 0.00000 0.36058 35 A19 0.09869 -0.02400 0.00001 0.36063 36 A20 0.07882 -0.03337 0.00000 0.36154 37 A21 -0.18043 -0.02543 -0.00001 0.36366 38 A22 -0.02609 0.01085 0.00003 0.36500 39 A23 0.01433 -0.01280 0.00003 0.39419 40 A24 -0.03016 0.00391 0.00006 0.41117 41 A25 0.16469 -0.13152 -0.00002 0.42655 42 A26 -0.06538 -0.07873 0.00013 0.44562 43 A27 0.03465 0.00352 0.000001000.00000 44 A28 -0.01037 0.04045 0.000001000.00000 45 A29 -0.05046 0.04418 0.000001000.00000 46 A30 -0.01250 0.02293 0.000001000.00000 47 D1 -0.05679 -0.04830 0.000001000.00000 48 D2 -0.00923 -0.05571 0.000001000.00000 49 D3 0.06114 -0.10397 0.000001000.00000 50 D4 0.10870 -0.11138 0.000001000.00000 51 D5 -0.08314 0.10868 0.000001000.00000 52 D6 -0.03558 0.10127 0.000001000.00000 53 D7 0.00547 0.00576 0.000001000.00000 54 D8 0.00996 0.00588 0.000001000.00000 55 D9 0.03451 0.00063 0.000001000.00000 56 D10 -0.02437 0.00132 0.000001000.00000 57 D11 -0.01988 0.00144 0.000001000.00000 58 D12 0.00467 -0.00381 0.000001000.00000 59 D13 -0.00227 -0.00368 0.000001000.00000 60 D14 0.00221 -0.00356 0.000001000.00000 61 D15 0.02676 -0.00881 0.000001000.00000 62 D16 0.13496 -0.05697 0.000001000.00000 63 D17 0.20455 -0.08438 0.000001000.00000 64 D18 0.05876 0.10347 0.000001000.00000 65 D19 0.08441 -0.04630 0.000001000.00000 66 D20 0.15401 -0.07370 0.000001000.00000 67 D21 0.00822 0.11414 0.000001000.00000 68 D22 0.01257 0.00338 0.000001000.00000 69 D23 -0.07449 0.01459 0.000001000.00000 70 D24 0.10736 0.01727 0.000001000.00000 71 D25 0.00463 0.00396 0.000001000.00000 72 D26 -0.08243 0.01516 0.000001000.00000 73 D27 0.09942 0.01785 0.000001000.00000 74 D28 0.00177 0.00604 0.000001000.00000 75 D29 -0.08530 0.01725 0.000001000.00000 76 D30 0.09656 0.01993 0.000001000.00000 77 D31 -0.20638 0.08368 0.000001000.00000 78 D32 -0.07519 0.07726 0.000001000.00000 79 D33 -0.22537 0.06976 0.000001000.00000 80 D34 -0.09419 0.06334 0.000001000.00000 81 D35 -0.28564 -0.10650 0.000001000.00000 82 D36 -0.15445 -0.11292 0.000001000.00000 83 D37 0.11547 0.02186 0.000001000.00000 84 D38 0.13213 -0.13648 0.000001000.00000 85 D39 -0.02118 0.08993 0.000001000.00000 86 D40 -0.00668 0.02488 0.000001000.00000 87 D41 0.00999 -0.13346 0.000001000.00000 88 D42 -0.14332 0.09295 0.000001000.00000 RFO step: Lambda0=2.048783182D-08 Lambda=-3.15530753D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00263945 RMS(Int)= 0.00000337 Iteration 2 RMS(Cart)= 0.00000402 RMS(Int)= 0.00000097 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000097 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63293 0.00010 0.00000 -0.00008 -0.00008 2.63285 R2 4.16770 -0.00001 0.00000 0.00364 0.00364 4.17134 R3 2.05419 0.00000 0.00000 -0.00006 -0.00006 2.05412 R4 2.05380 0.00000 0.00000 -0.00002 -0.00002 2.05377 R5 2.63282 0.00001 0.00000 -0.00018 -0.00018 2.63264 R6 2.06193 0.00001 0.00000 -0.00004 -0.00004 2.06190 R7 4.16712 -0.00004 0.00000 0.00454 0.00454 4.17166 R8 2.05408 0.00000 0.00000 -0.00003 -0.00003 2.05405 R9 2.05392 0.00000 0.00000 -0.00005 -0.00005 2.05387 R10 2.63333 0.00001 0.00000 -0.00028 -0.00028 2.63305 R11 2.05419 -0.00001 0.00000 -0.00004 -0.00004 2.05415 R12 2.05383 -0.00001 0.00000 -0.00003 -0.00003 2.05379 R13 2.63250 0.00010 0.00000 0.00008 0.00008 2.63258 R14 2.06192 0.00002 0.00000 0.00001 0.00001 2.06193 R15 2.05394 0.00000 0.00000 -0.00007 -0.00007 2.05387 R16 2.05408 0.00000 0.00000 -0.00001 -0.00001 2.05407 A1 1.80755 -0.00003 0.00000 -0.00112 -0.00113 1.80643 A2 2.08826 0.00003 0.00000 0.00095 0.00095 2.08921 A3 2.07655 -0.00001 0.00000 -0.00023 -0.00023 2.07632 A4 1.78207 -0.00004 0.00000 -0.00166 -0.00165 1.78042 A5 1.57816 0.00004 0.00000 0.00023 0.00023 1.57839 A6 1.99654 0.00000 0.00000 0.00060 0.00060 1.99715 A7 2.13388 -0.00002 0.00000 0.00006 0.00006 2.13394 A8 2.04429 0.00002 0.00000 0.00025 0.00025 2.04453 A9 2.04427 0.00002 0.00000 0.00036 0.00036 2.04463 A10 1.80671 0.00000 0.00000 -0.00084 -0.00084 1.80587 A11 2.09027 0.00001 0.00000 0.00036 0.00036 2.09063 A12 2.07464 0.00000 0.00000 0.00031 0.00031 2.07495 A13 1.77892 -0.00004 0.00000 0.00007 0.00007 1.77899 A14 1.58114 0.00003 0.00000 -0.00124 -0.00123 1.57991 A15 1.99694 0.00000 0.00000 0.00036 0.00036 1.99730 A16 1.80780 -0.00002 0.00000 -0.00116 -0.00117 1.80663 A17 1.78113 -0.00001 0.00000 -0.00032 -0.00032 1.78081 A18 1.57857 0.00002 0.00000 -0.00075 -0.00075 1.57782 A19 2.08816 0.00001 0.00000 0.00012 0.00012 2.08828 A20 2.07668 0.00000 0.00000 0.00023 0.00023 2.07690 A21 1.99667 0.00000 0.00000 0.00084 0.00084 1.99752 A22 2.13420 -0.00002 0.00000 0.00092 0.00092 2.13512 A23 2.04398 0.00003 0.00000 -0.00001 -0.00001 2.04397 A24 2.04421 0.00001 0.00000 -0.00010 -0.00010 2.04411 A25 1.80679 -0.00002 0.00000 -0.00056 -0.00057 1.80623 A26 1.58138 0.00000 0.00000 -0.00131 -0.00130 1.58008 A27 1.77830 -0.00001 0.00000 0.00006 0.00006 1.77836 A28 2.07493 0.00001 0.00000 0.00096 0.00095 2.07589 A29 2.09021 0.00000 0.00000 -0.00038 -0.00038 2.08983 A30 1.99687 0.00000 0.00000 0.00039 0.00039 1.99726 D1 1.11355 0.00006 0.00000 0.00433 0.00433 1.11788 D2 -1.64981 0.00001 0.00000 0.00225 0.00225 -1.64756 D3 3.08016 -0.00001 0.00000 0.00193 0.00193 3.08208 D4 0.31680 -0.00005 0.00000 -0.00016 -0.00016 0.31664 D5 -0.60001 0.00004 0.00000 0.00480 0.00480 -0.59521 D6 2.91982 -0.00001 0.00000 0.00271 0.00271 2.92253 D7 0.01086 -0.00002 0.00000 -0.00474 -0.00474 0.00611 D8 -2.08284 -0.00003 0.00000 -0.00528 -0.00528 -2.08812 D9 2.19102 -0.00003 0.00000 -0.00538 -0.00538 2.18564 D10 -2.16912 -0.00002 0.00000 -0.00459 -0.00459 -2.17370 D11 2.02037 -0.00003 0.00000 -0.00512 -0.00513 2.01524 D12 0.01104 -0.00003 0.00000 -0.00522 -0.00522 0.00582 D13 2.10543 -0.00002 0.00000 -0.00508 -0.00508 2.10035 D14 0.01173 -0.00003 0.00000 -0.00562 -0.00562 0.00611 D15 -1.99759 -0.00003 0.00000 -0.00572 -0.00572 -2.00331 D16 -1.12406 -0.00005 0.00000 -0.00051 -0.00051 -1.12456 D17 -3.08711 0.00001 0.00000 -0.00017 -0.00017 -3.08727 D18 0.59193 -0.00001 0.00000 -0.00237 -0.00237 0.58956 D19 1.63930 0.00000 0.00000 0.00155 0.00155 1.64086 D20 -0.32375 0.00005 0.00000 0.00189 0.00189 -0.32185 D21 -2.92790 0.00003 0.00000 -0.00031 -0.00031 -2.92821 D22 0.01152 -0.00003 0.00000 -0.00334 -0.00334 0.00817 D23 -2.16804 -0.00002 0.00000 -0.00284 -0.00284 -2.17088 D24 2.10638 -0.00002 0.00000 -0.00349 -0.00349 2.10289 D25 2.19198 -0.00003 0.00000 -0.00327 -0.00327 2.18870 D26 0.01242 -0.00003 0.00000 -0.00277 -0.00277 0.00965 D27 -1.99634 -0.00003 0.00000 -0.00342 -0.00342 -1.99977 D28 -2.08180 -0.00003 0.00000 -0.00319 -0.00319 -2.08499 D29 2.02183 -0.00003 0.00000 -0.00268 -0.00268 2.01915 D30 0.01306 -0.00003 0.00000 -0.00334 -0.00334 0.00973 D31 1.11278 0.00007 0.00000 0.00287 0.00287 1.11565 D32 -1.65042 0.00001 0.00000 0.00048 0.00048 -1.64994 D33 3.07834 0.00005 0.00000 0.00169 0.00169 3.08003 D34 0.31514 0.00000 0.00000 -0.00070 -0.00070 0.31444 D35 -0.60146 0.00005 0.00000 0.00438 0.00438 -0.59708 D36 2.91852 0.00000 0.00000 0.00199 0.00199 2.92052 D37 -1.12321 -0.00004 0.00000 0.00080 0.00081 -1.12240 D38 0.59321 -0.00005 0.00000 -0.00077 -0.00077 0.59244 D39 -3.08552 -0.00002 0.00000 0.00133 0.00133 -3.08419 D40 1.63995 0.00001 0.00000 0.00321 0.00321 1.64316 D41 -2.92682 0.00000 0.00000 0.00163 0.00163 -2.92519 D42 -0.32236 0.00003 0.00000 0.00373 0.00373 -0.31863 Item Value Threshold Converged? Maximum Force 0.000096 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.008427 0.001800 NO RMS Displacement 0.002640 0.001200 NO Predicted change in Energy=-1.567704D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.807199 -0.106397 -1.765842 2 6 0 -1.644638 0.592854 -2.632371 3 6 0 -1.213758 1.049642 -3.875955 4 6 0 0.343792 2.529504 -3.368706 5 6 0 0.379237 2.500517 -1.976108 6 6 0 0.759608 1.365243 -1.263931 7 1 0 -1.169644 -0.395140 -0.782572 8 1 0 -2.513887 1.086106 -2.194621 9 1 0 -0.224787 3.239869 -1.447837 10 1 0 1.521090 0.712416 -1.682539 11 1 0 0.720833 1.372042 -0.177675 12 1 0 -0.057977 -0.774292 -2.182664 13 1 0 -1.885511 1.634934 -4.498574 14 1 0 -0.487385 0.459945 -4.429049 15 1 0 -0.014683 3.419786 -3.879083 16 1 0 1.080199 1.957023 -3.926516 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393244 0.000000 3 C 2.440142 1.393132 0.000000 4 C 3.292708 2.871699 2.207545 0.000000 5 C 2.871905 2.857609 2.872646 1.393351 0.000000 6 C 2.207379 2.872214 3.288837 2.441001 1.393099 7 H 1.086995 2.150234 3.414434 4.187137 3.494050 8 H 2.125724 1.091108 2.125688 3.410015 3.227766 9 H 3.411425 3.228899 3.416272 2.125474 1.091126 10 H 2.469478 3.307312 3.521958 2.744266 2.141801 11 H 2.653853 3.496873 4.186151 3.415341 2.150466 12 H 1.086811 2.142153 2.744048 3.533155 3.310317 13 H 3.415087 2.150969 1.086956 2.654552 3.498736 14 H 2.741477 2.141250 1.086863 2.469464 3.306340 15 H 4.186626 3.493221 2.656196 1.087010 2.149777 16 H 3.533905 3.310666 2.467414 1.086821 2.142621 6 7 8 9 10 6 C 0.000000 7 H 2.655685 0.000000 8 H 3.414655 2.448461 0.000000 9 H 2.125341 3.814265 3.230535 0.000000 10 H 1.086863 3.045762 4.084472 3.080777 0.000000 11 H 1.086969 2.657580 3.822727 2.448731 1.827603 12 H 2.467818 1.827516 3.081026 4.084273 2.225731 13 H 4.187159 4.294454 2.450361 3.826332 4.515088 14 H 3.520302 3.807025 3.080821 4.084673 3.411895 15 H 3.414629 5.047372 3.811758 2.446930 3.809626 16 H 2.746333 4.525356 4.083554 3.080995 2.603625 11 12 13 14 15 11 H 0.000000 12 H 3.038630 0.000000 13 H 5.052951 3.808897 0.000000 14 H 4.512858 2.598842 1.827618 0.000000 15 H 4.293560 4.524379 2.658846 3.047387 0.000000 16 H 3.811188 3.434611 3.037503 2.225107 1.827756 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 1.108127 1.217440 -0.173603 2 6 0 1.428521 -0.005437 0.412101 3 6 0 1.099606 -1.222678 -0.180312 4 6 0 -1.107924 -1.217933 -0.173526 5 6 0 -1.429068 0.005482 0.410896 6 6 0 -1.099234 1.223043 -0.180272 7 1 0 1.335083 2.141902 0.351200 8 1 0 1.613879 -0.009007 1.487344 9 1 0 -1.616605 0.009091 1.485779 10 1 0 -1.105850 1.300211 -1.264371 11 1 0 -1.322446 2.152065 0.337990 12 1 0 1.119869 1.301183 -1.257119 13 1 0 1.323862 -2.152510 0.336017 14 1 0 1.106016 -1.297611 -1.264570 15 1 0 -1.334908 -2.141451 0.352957 16 1 0 -1.119070 -1.303371 -1.256927 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4417118 3.5654564 2.2793667 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.1231140695 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.98D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\chair boat\boat qst2 opt+freq b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000010 0.000073 -0.000739 Ang= -0.09 deg. Keep R1 ints in memory in canonical form, NReq=19626819. 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(RB3LYP) = -234.543091146 A.U. after 8 cycles NFock= 8 Conv=0.57D-08 -V/T= 2.0102 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 0.000056251 0.000025175 0.000013440 2 6 0.000012172 0.000076122 0.000009093 3 6 0.000050902 -0.000046117 0.000025407 4 6 0.000009713 -0.000040621 0.000074268 5 6 -0.000127791 0.000062114 -0.000046370 6 6 0.000037238 -0.000058441 -0.000010280 7 1 0.000026701 0.000002278 0.000002366 8 1 -0.000051370 -0.000043831 -0.000023156 9 1 -0.000016972 -0.000001300 0.000009554 10 1 -0.000004104 -0.000005100 0.000009659 11 1 0.000010335 0.000016230 -0.000003471 12 1 -0.000021989 -0.000016183 -0.000023304 13 1 0.000001921 0.000056155 0.000053107 14 1 -0.000044737 -0.000002306 -0.000052668 15 1 0.000052883 -0.000034961 -0.000062546 16 1 0.000008849 0.000010785 0.000024899 ------------------------------------------------------------------- Cartesian Forces: Max 0.000127791 RMS 0.000040152 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000058832 RMS 0.000022441 Search for a saddle point. Step number 27 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 17 18 19 20 21 22 23 24 25 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.02955 0.00340 0.00874 0.01682 0.01980 Eigenvalues --- 0.02338 0.03652 0.04000 0.04877 0.05186 Eigenvalues --- 0.05957 0.06340 0.06463 0.06536 0.06695 Eigenvalues --- 0.07162 0.07615 0.08155 0.08402 0.08484 Eigenvalues --- 0.09587 0.09909 0.11458 0.14960 0.14999 Eigenvalues --- 0.15607 0.19441 0.21254 0.35994 0.36027 Eigenvalues --- 0.36030 0.36036 0.36057 0.36058 0.36063 Eigenvalues --- 0.36155 0.36366 0.36497 0.39420 0.41112 Eigenvalues --- 0.42648 0.445381000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 D38 A25 D41 1 0.59470 -0.56761 -0.13702 -0.13131 -0.13123 A18 D21 D36 D4 D18 1 0.12315 0.12027 -0.11653 -0.11510 0.10756 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03606 -0.08766 0.00000 -0.02955 2 R2 -0.50526 0.59470 -0.00005 0.00340 3 R3 0.00517 -0.00252 0.00002 0.00874 4 R4 0.00451 -0.00175 0.00003 0.01682 5 R5 -0.05013 0.07053 -0.00001 0.01980 6 R6 0.00350 -0.00459 0.00006 0.02338 7 R7 0.41541 -0.56761 0.00001 0.03652 8 R8 -0.00147 -0.00068 0.00000 0.04000 9 R9 -0.00099 -0.00113 0.00000 0.04877 10 R10 -0.06181 0.07226 0.00004 0.05186 11 R11 -0.00127 0.00050 0.00001 0.05957 12 R12 -0.00119 -0.00072 -0.00002 0.06340 13 R13 0.05702 -0.08877 -0.00001 0.06463 14 R14 0.00350 -0.00463 0.00001 0.06536 15 R15 0.00452 -0.00101 -0.00003 0.06695 16 R16 0.00516 -0.00174 0.00007 0.07162 17 A1 0.13345 -0.10102 0.00002 0.07615 18 A2 -0.03739 0.04567 -0.00001 0.08155 19 A3 -0.01536 0.02842 0.00000 0.08402 20 A4 0.03251 -0.00512 -0.00003 0.08484 21 A5 -0.04044 -0.08822 -0.00001 0.09587 22 A6 -0.01542 0.02560 -0.00001 0.09909 23 A7 -0.00110 0.00196 0.00010 0.11458 24 A8 -0.01468 0.00885 0.00000 0.14960 25 A9 0.00004 -0.00718 0.00002 0.14999 26 A10 -0.04950 0.10035 0.00000 0.15607 27 A11 0.02669 -0.02763 0.00003 0.19441 28 A12 0.03054 -0.04397 -0.00010 0.21254 29 A13 -0.03772 -0.02650 -0.00001 0.35994 30 A14 -0.04811 0.10041 0.00000 0.36027 31 A15 0.01230 -0.01820 0.00000 0.36030 32 A16 0.00665 0.09224 0.00000 0.36036 33 A17 -0.05822 -0.05203 0.00000 0.36057 34 A18 0.04158 0.12315 0.00000 0.36058 35 A19 0.09868 -0.02469 -0.00001 0.36063 36 A20 0.07870 -0.03296 -0.00002 0.36155 37 A21 -0.18008 -0.02600 0.00000 0.36366 38 A22 -0.02606 0.01168 0.00002 0.36497 39 A23 0.01444 -0.01259 0.00001 0.39420 40 A24 -0.02992 0.00375 0.00002 0.41112 41 A25 0.16468 -0.13131 -0.00006 0.42648 42 A26 -0.06567 -0.07887 0.00003 0.44538 43 A27 0.03473 0.00455 0.000001000.00000 44 A28 -0.01014 0.04071 0.000001000.00000 45 A29 -0.05036 0.04358 0.000001000.00000 46 A30 -0.01241 0.02231 0.000001000.00000 47 D1 -0.05656 -0.04945 0.000001000.00000 48 D2 -0.00912 -0.05890 0.000001000.00000 49 D3 0.06135 -0.10564 0.000001000.00000 50 D4 0.10879 -0.11510 0.000001000.00000 51 D5 -0.08280 0.10612 0.000001000.00000 52 D6 -0.03536 0.09666 0.000001000.00000 53 D7 0.00467 0.00676 0.000001000.00000 54 D8 0.00918 0.00631 0.000001000.00000 55 D9 0.03371 0.00157 0.000001000.00000 56 D10 -0.02500 0.00128 0.000001000.00000 57 D11 -0.02049 0.00083 0.000001000.00000 58 D12 0.00405 -0.00390 0.000001000.00000 59 D13 -0.00301 -0.00343 0.000001000.00000 60 D14 0.00150 -0.00389 0.000001000.00000 61 D15 0.02603 -0.00862 0.000001000.00000 62 D16 0.13521 -0.05684 0.000001000.00000 63 D17 0.20484 -0.08199 0.000001000.00000 64 D18 0.05864 0.10756 0.000001000.00000 65 D19 0.08478 -0.04413 0.000001000.00000 66 D20 0.15442 -0.06928 0.000001000.00000 67 D21 0.00822 0.12027 0.000001000.00000 68 D22 0.01229 0.00397 0.000001000.00000 69 D23 -0.07475 0.01503 0.000001000.00000 70 D24 0.10674 0.01796 0.000001000.00000 71 D25 0.00436 0.00423 0.000001000.00000 72 D26 -0.08268 0.01528 0.000001000.00000 73 D27 0.09881 0.01822 0.000001000.00000 74 D28 0.00145 0.00649 0.000001000.00000 75 D29 -0.08558 0.01755 0.000001000.00000 76 D30 0.09591 0.02048 0.000001000.00000 77 D31 -0.20626 0.08305 0.000001000.00000 78 D32 -0.07537 0.07395 0.000001000.00000 79 D33 -0.22546 0.07165 0.000001000.00000 80 D34 -0.09457 0.06255 0.000001000.00000 81 D35 -0.28495 -0.10743 0.000001000.00000 82 D36 -0.15405 -0.11653 0.000001000.00000 83 D37 0.11573 0.02142 0.000001000.00000 84 D38 0.13223 -0.13702 0.000001000.00000 85 D39 -0.02092 0.08827 0.000001000.00000 86 D40 -0.00622 0.02722 0.000001000.00000 87 D41 0.01029 -0.13123 0.000001000.00000 88 D42 -0.14286 0.09406 0.000001000.00000 RFO step: Lambda0=2.487066646D-10 Lambda=-1.28629678D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00191619 RMS(Int)= 0.00000149 Iteration 2 RMS(Cart)= 0.00000193 RMS(Int)= 0.00000045 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63285 0.00002 0.00000 -0.00016 -0.00016 2.63269 R2 4.17134 -0.00003 0.00000 0.00166 0.00166 4.17300 R3 2.05412 -0.00001 0.00000 -0.00006 -0.00006 2.05406 R4 2.05377 0.00000 0.00000 0.00000 0.00000 2.05377 R5 2.63264 -0.00003 0.00000 -0.00014 -0.00014 2.63249 R6 2.06190 0.00001 0.00000 0.00000 0.00000 2.06189 R7 4.17166 -0.00003 0.00000 0.00132 0.00132 4.17298 R8 2.05405 0.00000 0.00000 -0.00003 -0.00003 2.05402 R9 2.05387 0.00000 0.00000 -0.00003 -0.00003 2.05385 R10 2.63305 -0.00004 0.00000 -0.00027 -0.00027 2.63278 R11 2.05415 -0.00002 0.00000 -0.00006 -0.00006 2.05409 R12 2.05379 -0.00001 0.00000 -0.00003 -0.00003 2.05377 R13 2.63258 0.00004 0.00000 -0.00003 -0.00003 2.63254 R14 2.06193 0.00001 0.00000 0.00001 0.00001 2.06194 R15 2.05387 0.00000 0.00000 -0.00005 -0.00005 2.05382 R16 2.05407 0.00000 0.00000 -0.00002 -0.00002 2.05405 A1 1.80643 0.00000 0.00000 -0.00052 -0.00052 1.80591 A2 2.08921 0.00001 0.00000 0.00050 0.00050 2.08971 A3 2.07632 -0.00001 0.00000 -0.00024 -0.00024 2.07607 A4 1.78042 -0.00002 0.00000 -0.00091 -0.00091 1.77951 A5 1.57839 0.00003 0.00000 0.00043 0.00043 1.57883 A6 1.99715 0.00000 0.00000 0.00026 0.00026 1.99741 A7 2.13394 -0.00006 0.00000 -0.00009 -0.00009 2.13385 A8 2.04453 0.00003 0.00000 0.00014 0.00014 2.04467 A9 2.04463 0.00003 0.00000 0.00018 0.00018 2.04481 A10 1.80587 0.00001 0.00000 -0.00013 -0.00013 1.80574 A11 2.09063 0.00000 0.00000 -0.00015 -0.00015 2.09048 A12 2.07495 0.00000 0.00000 0.00035 0.00035 2.07530 A13 1.77899 -0.00004 0.00000 -0.00025 -0.00025 1.77874 A14 1.57991 0.00003 0.00000 -0.00019 -0.00019 1.57972 A15 1.99730 0.00000 0.00000 0.00011 0.00011 1.99741 A16 1.80663 0.00000 0.00000 -0.00056 -0.00056 1.80608 A17 1.78081 -0.00002 0.00000 -0.00042 -0.00042 1.78040 A18 1.57782 0.00003 0.00000 0.00032 0.00032 1.57814 A19 2.08828 0.00002 0.00000 0.00029 0.00029 2.08857 A20 2.07690 0.00000 0.00000 -0.00014 -0.00014 2.07676 A21 1.99752 -0.00002 0.00000 0.00021 0.00021 1.99772 A22 2.13512 -0.00006 0.00000 0.00007 0.00007 2.13519 A23 2.04397 0.00004 0.00000 0.00013 0.00013 2.04410 A24 2.04411 0.00003 0.00000 0.00009 0.00009 2.04421 A25 1.80623 0.00000 0.00000 -0.00032 -0.00032 1.80591 A26 1.58008 0.00001 0.00000 -0.00058 -0.00058 1.57950 A27 1.77836 0.00000 0.00000 0.00023 0.00023 1.77859 A28 2.07589 0.00000 0.00000 0.00040 0.00040 2.07629 A29 2.08983 0.00000 0.00000 -0.00019 -0.00019 2.08964 A30 1.99726 0.00000 0.00000 0.00015 0.00015 1.99740 D1 1.11788 0.00002 0.00000 0.00217 0.00217 1.12005 D2 -1.64756 0.00000 0.00000 0.00144 0.00144 -1.64612 D3 3.08208 0.00000 0.00000 0.00090 0.00090 3.08299 D4 0.31664 -0.00002 0.00000 0.00017 0.00017 0.31682 D5 -0.59521 -0.00001 0.00000 0.00204 0.00204 -0.59317 D6 2.92253 -0.00002 0.00000 0.00132 0.00132 2.92385 D7 0.00611 -0.00001 0.00000 -0.00302 -0.00302 0.00309 D8 -2.08812 -0.00001 0.00000 -0.00323 -0.00323 -2.09135 D9 2.18564 -0.00001 0.00000 -0.00327 -0.00327 2.18237 D10 -2.17370 -0.00001 0.00000 -0.00295 -0.00295 -2.17666 D11 2.01524 -0.00001 0.00000 -0.00316 -0.00316 2.01208 D12 0.00582 -0.00001 0.00000 -0.00320 -0.00320 0.00262 D13 2.10035 -0.00001 0.00000 -0.00323 -0.00323 2.09712 D14 0.00611 -0.00001 0.00000 -0.00344 -0.00344 0.00268 D15 -2.00331 -0.00001 0.00000 -0.00348 -0.00348 -2.00679 D16 -1.12456 -0.00002 0.00000 0.00053 0.00053 -1.12403 D17 -3.08727 0.00002 0.00000 0.00101 0.00101 -3.08627 D18 0.58956 0.00002 0.00000 0.00035 0.00035 0.58990 D19 1.64086 0.00000 0.00000 0.00125 0.00125 1.64211 D20 -0.32185 0.00004 0.00000 0.00173 0.00173 -0.32013 D21 -2.92821 0.00004 0.00000 0.00107 0.00106 -2.92714 D22 0.00817 -0.00002 0.00000 -0.00289 -0.00289 0.00528 D23 -2.17088 -0.00003 0.00000 -0.00279 -0.00279 -2.17367 D24 2.10289 -0.00001 0.00000 -0.00303 -0.00303 2.09986 D25 2.18870 -0.00003 0.00000 -0.00322 -0.00322 2.18548 D26 0.00965 -0.00004 0.00000 -0.00312 -0.00312 0.00653 D27 -1.99977 -0.00002 0.00000 -0.00336 -0.00336 -2.00313 D28 -2.08499 -0.00003 0.00000 -0.00318 -0.00318 -2.08817 D29 2.01915 -0.00004 0.00000 -0.00308 -0.00308 2.01607 D30 0.00973 -0.00002 0.00000 -0.00332 -0.00332 0.00641 D31 1.11565 0.00005 0.00000 0.00224 0.00224 1.11789 D32 -1.64994 0.00002 0.00000 0.00133 0.00133 -1.64861 D33 3.08003 0.00003 0.00000 0.00146 0.00146 3.08149 D34 0.31444 0.00001 0.00000 0.00055 0.00055 0.31500 D35 -0.59708 0.00001 0.00000 0.00224 0.00224 -0.59484 D36 2.92052 -0.00001 0.00000 0.00133 0.00133 2.92185 D37 -1.12240 -0.00003 0.00000 0.00053 0.00054 -1.12186 D38 0.59244 -0.00002 0.00000 -0.00021 -0.00021 0.59223 D39 -3.08419 -0.00003 0.00000 0.00057 0.00057 -3.08362 D40 1.64316 -0.00001 0.00000 0.00145 0.00145 1.64461 D41 -2.92519 0.00000 0.00000 0.00071 0.00071 -2.92448 D42 -0.31863 -0.00001 0.00000 0.00149 0.00149 -0.31714 Item Value Threshold Converged? Maximum Force 0.000059 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.005229 0.001800 NO RMS Displacement 0.001916 0.001200 NO Predicted change in Energy=-6.432248D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.806464 -0.107268 -1.766962 2 6 0 -1.644649 0.592825 -2.631956 3 6 0 -1.215040 1.050154 -3.875696 4 6 0 0.344992 2.528620 -3.368955 5 6 0 0.378864 2.500689 -1.976439 6 6 0 0.759130 1.366250 -1.262912 7 1 0 -1.167596 -0.397446 -0.783669 8 1 0 -2.513579 1.085615 -2.193055 9 1 0 -0.225515 3.240557 -1.449285 10 1 0 1.521325 0.713224 -1.679839 11 1 0 0.718511 1.373919 -0.176742 12 1 0 -0.056834 -0.773671 -2.185431 13 1 0 -1.887045 1.636896 -4.496652 14 1 0 -0.489831 0.460574 -4.430409 15 1 0 -0.012127 3.418634 -3.880679 16 1 0 1.081148 1.954481 -3.925363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393161 0.000000 3 C 2.439943 1.393056 0.000000 4 C 3.292437 2.872132 2.208245 0.000000 5 C 2.872338 2.857316 2.872587 1.393208 0.000000 6 C 2.208259 2.872390 3.289971 2.440909 1.393082 7 H 1.086961 2.150437 3.414444 4.187301 3.494771 8 H 2.125739 1.091107 2.125733 3.411221 3.227318 9 H 3.412676 3.228489 3.415333 2.125433 1.091132 10 H 2.469696 3.308234 3.524628 2.744547 2.142014 11 H 2.654856 3.496099 4.186371 3.415125 2.150322 12 H 1.086809 2.141927 2.743132 3.530909 3.309825 13 H 3.414817 2.150798 1.086942 2.654969 3.497421 14 H 2.741651 2.141384 1.086848 2.469905 3.307366 15 H 4.186975 3.494229 2.656449 1.086978 2.149797 16 H 3.531654 3.310133 2.468350 1.086808 2.142394 6 7 8 9 10 6 C 0.000000 7 H 2.655668 0.000000 8 H 3.413876 2.448981 0.000000 9 H 2.125391 3.816495 3.229893 0.000000 10 H 1.086836 3.044175 4.084423 3.080912 0.000000 11 H 1.086956 2.657723 3.820346 2.448446 1.827657 12 H 2.469028 1.827641 3.081005 4.084653 2.226447 13 H 4.187191 4.294461 2.450105 3.823462 4.517144 14 H 3.523236 3.807135 3.080906 4.084761 3.416755 15 H 3.414649 5.048668 3.814225 2.447228 3.809779 16 H 2.745607 4.523124 4.083856 3.080961 2.603240 11 12 13 14 15 11 H 0.000000 12 H 3.041074 0.000000 13 H 5.051703 3.808181 0.000000 14 H 4.515304 2.598225 1.827657 0.000000 15 H 4.293465 4.522310 2.658821 3.046396 0.000000 16 H 3.810606 3.430041 3.039308 2.225939 1.827838 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 1.107222 1.218108 -0.175074 2 6 0 1.428421 -0.003654 0.412317 3 6 0 1.101305 -1.221825 -0.179002 4 6 0 -1.106935 -1.218622 -0.175021 5 6 0 -1.428885 0.003632 0.411044 6 6 0 -1.101030 1.222277 -0.178950 7 1 0 1.333270 2.143716 0.348029 8 1 0 1.613569 -0.005778 1.487599 9 1 0 -1.616304 0.005781 1.485958 10 1 0 -1.108438 1.301112 -1.262898 11 1 0 -1.324436 2.150274 0.341034 12 1 0 1.118004 1.299808 -1.258754 13 1 0 1.325294 -2.150729 0.339079 14 1 0 1.108940 -1.298398 -1.263122 15 1 0 -1.333495 -2.143173 0.349761 16 1 0 -1.116992 -1.302110 -1.258570 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4418901 3.5644355 2.2791299 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.1160161609 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.98D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\chair boat\boat qst2 opt+freq b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000004 0.000010 -0.000501 Ang= -0.06 deg. Keep R1 ints in memory in canonical form, NReq=19626819. 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(RB3LYP) = -234.543092065 A.U. after 8 cycles NFock= 8 Conv=0.21D-08 -V/T= 2.0102 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 0.000062853 0.000057498 0.000027282 2 6 -0.000011950 0.000008537 0.000039702 3 6 0.000056408 0.000029092 -0.000026887 4 6 -0.000024209 -0.000056394 0.000032170 5 6 -0.000050810 0.000071581 0.000024536 6 6 -0.000014119 -0.000065037 -0.000007962 7 1 0.000005855 -0.000005613 0.000004585 8 1 -0.000040046 -0.000034420 -0.000020994 9 1 -0.000016029 -0.000009173 0.000005072 10 1 0.000002860 -0.000000046 -0.000003157 11 1 0.000022664 0.000003033 0.000004285 12 1 -0.000008561 -0.000022010 -0.000002509 13 1 -0.000006865 0.000036549 0.000028308 14 1 -0.000028609 0.000001090 -0.000040068 15 1 0.000036492 -0.000028127 -0.000069999 16 1 0.000014066 0.000013438 0.000005637 ------------------------------------------------------------------- Cartesian Forces: Max 0.000071581 RMS 0.000031948 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000045342 RMS 0.000017364 Search for a saddle point. Step number 28 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 16 17 18 19 20 21 22 23 24 25 26 27 28 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02951 0.00262 0.00868 0.01598 0.02006 Eigenvalues --- 0.02422 0.03616 0.03997 0.04878 0.05159 Eigenvalues --- 0.05939 0.06336 0.06452 0.06528 0.06690 Eigenvalues --- 0.07124 0.07601 0.08147 0.08397 0.08475 Eigenvalues --- 0.09583 0.09908 0.11403 0.14963 0.15003 Eigenvalues --- 0.15595 0.19437 0.21222 0.35994 0.36026 Eigenvalues --- 0.36030 0.36036 0.36057 0.36058 0.36063 Eigenvalues --- 0.36155 0.36366 0.36497 0.39420 0.41110 Eigenvalues --- 0.42651 0.445271000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 D38 D41 A25 1 0.59960 -0.56146 -0.13663 -0.13086 -0.13046 A18 D21 D36 D4 D5 1 0.12309 0.11873 -0.11675 -0.11311 0.11159 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03603 -0.08869 0.00000 -0.02951 2 R2 -0.50524 0.59960 -0.00004 0.00262 3 R3 0.00517 -0.00245 0.00001 0.00868 4 R4 0.00451 -0.00203 0.00003 0.01598 5 R5 -0.05025 0.07050 -0.00001 0.02006 6 R6 0.00350 -0.00440 0.00006 0.02422 7 R7 0.41568 -0.56146 0.00000 0.03616 8 R8 -0.00147 -0.00072 0.00000 0.03997 9 R9 -0.00099 -0.00119 0.00000 0.04878 10 R10 -0.06185 0.07260 0.00004 0.05159 11 R11 -0.00127 0.00036 0.00001 0.05939 12 R12 -0.00119 -0.00084 -0.00001 0.06336 13 R13 0.05702 -0.08943 -0.00001 0.06452 14 R14 0.00351 -0.00468 0.00000 0.06528 15 R15 0.00452 -0.00103 -0.00002 0.06690 16 R16 0.00516 -0.00195 0.00003 0.07124 17 A1 0.13359 -0.10163 0.00000 0.07601 18 A2 -0.03729 0.04524 -0.00001 0.08147 19 A3 -0.01533 0.02922 0.00000 0.08397 20 A4 0.03236 -0.00309 -0.00002 0.08475 21 A5 -0.04051 -0.09122 0.00001 0.09583 22 A6 -0.01537 0.02581 -0.00004 0.09908 23 A7 -0.00103 0.00179 0.00006 0.11403 24 A8 -0.01470 0.00912 0.00000 0.14963 25 A9 0.00003 -0.00675 0.00002 0.15003 26 A10 -0.04941 0.09973 0.00000 0.15595 27 A11 0.02663 -0.02805 0.00000 0.19437 28 A12 0.03057 -0.04397 -0.00007 0.21222 29 A13 -0.03780 -0.02379 0.00000 0.35994 30 A14 -0.04821 0.09850 0.00001 0.36026 31 A15 0.01229 -0.01777 0.00000 0.36030 32 A16 0.00662 0.09245 0.00000 0.36036 33 A17 -0.05827 -0.05279 0.00001 0.36057 34 A18 0.04151 0.12309 0.00000 0.36058 35 A19 0.09871 -0.02583 0.00001 0.36063 36 A20 0.07860 -0.03318 0.00000 0.36155 37 A21 -0.17989 -0.02409 0.00000 0.36366 38 A22 -0.02612 0.01104 0.00001 0.36497 39 A23 0.01453 -0.01281 0.00002 0.39420 40 A24 -0.02981 0.00462 0.00001 0.41110 41 A25 0.16469 -0.13046 0.00004 0.42651 42 A26 -0.06577 -0.07972 0.00006 0.44527 43 A27 0.03475 0.00243 0.000001000.00000 44 A28 -0.01007 0.04049 0.000001000.00000 45 A29 -0.05032 0.04418 0.000001000.00000 46 A30 -0.01238 0.02282 0.000001000.00000 47 D1 -0.05646 -0.04759 0.000001000.00000 48 D2 -0.00903 -0.05877 0.000001000.00000 49 D3 0.06143 -0.10193 0.000001000.00000 50 D4 0.10886 -0.11311 0.000001000.00000 51 D5 -0.08269 0.11159 0.000001000.00000 52 D6 -0.03526 0.10041 0.000001000.00000 53 D7 0.00412 0.00560 0.000001000.00000 54 D8 0.00867 0.00534 0.000001000.00000 55 D9 0.03321 0.00051 0.000001000.00000 56 D10 -0.02542 -0.00016 0.000001000.00000 57 D11 -0.02087 -0.00043 0.000001000.00000 58 D12 0.00366 -0.00526 0.000001000.00000 59 D13 -0.00349 -0.00467 0.000001000.00000 60 D14 0.00105 -0.00494 0.000001000.00000 61 D15 0.02559 -0.00977 0.000001000.00000 62 D16 0.13545 -0.05749 0.000001000.00000 63 D17 0.20513 -0.08535 0.000001000.00000 64 D18 0.05880 0.10434 0.000001000.00000 65 D19 0.08503 -0.04310 0.000001000.00000 66 D20 0.15472 -0.07096 0.000001000.00000 67 D21 0.00838 0.11873 0.000001000.00000 68 D22 0.01196 0.00270 0.000001000.00000 69 D23 -0.07508 0.01530 0.000001000.00000 70 D24 0.10626 0.01642 0.000001000.00000 71 D25 0.00401 0.00337 0.000001000.00000 72 D26 -0.08303 0.01597 0.000001000.00000 73 D27 0.09831 0.01709 0.000001000.00000 74 D28 0.00109 0.00589 0.000001000.00000 75 D29 -0.08595 0.01848 0.000001000.00000 76 D30 0.09538 0.01960 0.000001000.00000 77 D31 -0.20611 0.08296 0.000001000.00000 78 D32 -0.07532 0.07368 0.000001000.00000 79 D33 -0.22547 0.07020 0.000001000.00000 80 D34 -0.09468 0.06092 0.000001000.00000 81 D35 -0.28460 -0.10747 0.000001000.00000 82 D36 -0.15381 -0.11675 0.000001000.00000 83 D37 0.11583 0.02246 0.000001000.00000 84 D38 0.13228 -0.13663 0.000001000.00000 85 D39 -0.02082 0.09103 0.000001000.00000 86 D40 -0.00603 0.02823 0.000001000.00000 87 D41 0.01042 -0.13086 0.000001000.00000 88 D42 -0.14268 0.09680 0.000001000.00000 RFO step: Lambda0=5.341803735D-11 Lambda=-9.43954352D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00194381 RMS(Int)= 0.00000150 Iteration 2 RMS(Cart)= 0.00000197 RMS(Int)= 0.00000045 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63269 0.00004 0.00000 0.00000 0.00000 2.63270 R2 4.17300 -0.00003 0.00000 -0.00007 -0.00007 4.17294 R3 2.05406 0.00000 0.00000 -0.00001 -0.00001 2.05405 R4 2.05377 0.00001 0.00000 0.00004 0.00004 2.05381 R5 2.63249 0.00005 0.00000 0.00016 0.00016 2.63266 R6 2.06189 0.00001 0.00000 0.00001 0.00001 2.06190 R7 4.17298 -0.00004 0.00000 -0.00042 -0.00042 4.17256 R8 2.05402 0.00001 0.00000 0.00003 0.00003 2.05405 R9 2.05385 0.00000 0.00000 0.00000 0.00000 2.05384 R10 2.63278 0.00003 0.00000 0.00002 0.00002 2.63280 R11 2.05409 0.00000 0.00000 -0.00001 -0.00001 2.05408 R12 2.05377 0.00000 0.00000 0.00004 0.00004 2.05381 R13 2.63254 0.00004 0.00000 0.00008 0.00008 2.63263 R14 2.06194 0.00001 0.00000 0.00000 0.00000 2.06194 R15 2.05382 0.00000 0.00000 -0.00001 -0.00001 2.05381 R16 2.05405 0.00000 0.00000 0.00001 0.00001 2.05406 A1 1.80591 0.00001 0.00000 -0.00018 -0.00018 1.80572 A2 2.08971 0.00000 0.00000 0.00031 0.00031 2.09001 A3 2.07607 -0.00001 0.00000 -0.00020 -0.00020 2.07587 A4 1.77951 -0.00001 0.00000 -0.00053 -0.00053 1.77898 A5 1.57883 0.00001 0.00000 0.00044 0.00044 1.57927 A6 1.99741 0.00000 0.00000 0.00003 0.00003 1.99744 A7 2.13385 -0.00003 0.00000 0.00004 0.00004 2.13388 A8 2.04467 0.00002 0.00000 0.00001 0.00001 2.04468 A9 2.04481 0.00001 0.00000 -0.00002 -0.00002 2.04479 A10 1.80574 0.00000 0.00000 0.00015 0.00015 1.80588 A11 2.09048 0.00000 0.00000 -0.00028 -0.00028 2.09019 A12 2.07530 0.00000 0.00000 0.00039 0.00039 2.07569 A13 1.77874 -0.00001 0.00000 -0.00015 -0.00014 1.77860 A14 1.57972 0.00001 0.00000 -0.00006 -0.00006 1.57966 A15 1.99741 0.00000 0.00000 -0.00006 -0.00006 1.99735 A16 1.80608 0.00001 0.00000 -0.00024 -0.00024 1.80584 A17 1.78040 -0.00003 0.00000 -0.00063 -0.00063 1.77976 A18 1.57814 0.00002 0.00000 0.00067 0.00067 1.57882 A19 2.08857 0.00003 0.00000 0.00051 0.00051 2.08908 A20 2.07676 0.00000 0.00000 -0.00036 -0.00036 2.07640 A21 1.99772 -0.00003 0.00000 -0.00006 -0.00006 1.99766 A22 2.13519 -0.00004 0.00000 -0.00018 -0.00018 2.13500 A23 2.04410 0.00003 0.00000 0.00015 0.00015 2.04425 A24 2.04421 0.00001 0.00000 0.00008 0.00008 2.04428 A25 1.80591 0.00000 0.00000 -0.00004 -0.00004 1.80587 A26 1.57950 0.00001 0.00000 -0.00036 -0.00036 1.57914 A27 1.77859 0.00000 0.00000 0.00041 0.00041 1.77900 A28 2.07629 0.00000 0.00000 0.00010 0.00010 2.07640 A29 2.08964 0.00000 0.00000 -0.00009 -0.00009 2.08955 A30 1.99740 0.00000 0.00000 -0.00002 -0.00002 1.99738 D1 1.12005 0.00000 0.00000 0.00132 0.00132 1.12137 D2 -1.64612 -0.00001 0.00000 0.00126 0.00126 -1.64486 D3 3.08299 0.00001 0.00000 0.00068 0.00068 3.08366 D4 0.31682 0.00000 0.00000 0.00062 0.00062 0.31744 D5 -0.59317 -0.00001 0.00000 0.00097 0.00097 -0.59220 D6 2.92385 -0.00002 0.00000 0.00091 0.00091 2.92476 D7 0.00309 0.00000 0.00000 -0.00277 -0.00277 0.00032 D8 -2.09135 0.00000 0.00000 -0.00278 -0.00277 -2.09413 D9 2.18237 0.00000 0.00000 -0.00271 -0.00271 2.17966 D10 -2.17666 0.00000 0.00000 -0.00281 -0.00281 -2.17946 D11 2.01208 0.00000 0.00000 -0.00281 -0.00281 2.00927 D12 0.00262 0.00000 0.00000 -0.00275 -0.00275 -0.00013 D13 2.09712 0.00000 0.00000 -0.00289 -0.00289 2.09424 D14 0.00268 0.00000 0.00000 -0.00289 -0.00289 -0.00021 D15 -2.00679 0.00000 0.00000 -0.00283 -0.00283 -2.00961 D16 -1.12403 0.00001 0.00000 0.00146 0.00146 -1.12257 D17 -3.08627 0.00002 0.00000 0.00168 0.00168 -3.08459 D18 0.58990 0.00002 0.00000 0.00160 0.00160 0.59151 D19 1.64211 0.00002 0.00000 0.00152 0.00152 1.64363 D20 -0.32013 0.00003 0.00000 0.00174 0.00174 -0.31839 D21 -2.92714 0.00003 0.00000 0.00167 0.00167 -2.92547 D22 0.00528 -0.00001 0.00000 -0.00324 -0.00324 0.00204 D23 -2.17367 -0.00004 0.00000 -0.00342 -0.00342 -2.17709 D24 2.09986 -0.00001 0.00000 -0.00346 -0.00346 2.09640 D25 2.18548 -0.00001 0.00000 -0.00355 -0.00355 2.18192 D26 0.00653 -0.00004 0.00000 -0.00374 -0.00374 0.00279 D27 -2.00313 -0.00001 0.00000 -0.00377 -0.00377 -2.00690 D28 -2.08817 -0.00002 0.00000 -0.00365 -0.00365 -2.09182 D29 2.01607 -0.00004 0.00000 -0.00383 -0.00383 2.01223 D30 0.00641 -0.00001 0.00000 -0.00386 -0.00386 0.00254 D31 1.11789 0.00003 0.00000 0.00193 0.00193 1.11982 D32 -1.64861 0.00002 0.00000 0.00177 0.00177 -1.64684 D33 3.08149 0.00001 0.00000 0.00122 0.00122 3.08271 D34 0.31500 0.00001 0.00000 0.00106 0.00106 0.31606 D35 -0.59484 0.00000 0.00000 0.00138 0.00138 -0.59346 D36 2.92185 -0.00001 0.00000 0.00123 0.00123 2.92307 D37 -1.12186 -0.00002 0.00000 0.00091 0.00091 -1.12095 D38 0.59223 -0.00001 0.00000 0.00050 0.00050 0.59272 D39 -3.08362 -0.00002 0.00000 0.00048 0.00048 -3.08314 D40 1.64461 -0.00001 0.00000 0.00108 0.00108 1.64570 D41 -2.92448 0.00000 0.00000 0.00067 0.00067 -2.92382 D42 -0.31714 -0.00001 0.00000 0.00065 0.00065 -0.31650 Item Value Threshold Converged? Maximum Force 0.000045 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.005220 0.001800 NO RMS Displacement 0.001944 0.001200 NO Predicted change in Energy=-4.721833D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.805416 -0.107792 -1.767802 2 6 0 -1.644523 0.592671 -2.631606 3 6 0 -1.216075 1.051126 -3.875428 4 6 0 0.345920 2.527399 -3.369303 5 6 0 0.378456 2.500823 -1.976719 6 6 0 0.758340 1.366998 -1.261925 7 1 0 -1.165586 -0.399524 -0.784621 8 1 0 -2.513304 1.084799 -2.191658 9 1 0 -0.226430 3.241098 -1.450720 10 1 0 1.521378 0.713999 -1.677331 11 1 0 0.716276 1.375461 -0.175808 12 1 0 -0.055347 -0.772895 -2.187597 13 1 0 -1.888487 1.639418 -4.494498 14 1 0 -0.492264 0.461745 -4.432171 15 1 0 -0.009747 3.417007 -3.882735 16 1 0 1.082101 1.951719 -3.924121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393163 0.000000 3 C 2.440044 1.393141 0.000000 4 C 3.291597 2.872148 2.208025 0.000000 5 C 2.872293 2.856985 2.872150 1.393217 0.000000 6 C 2.208223 2.872169 3.290667 2.440833 1.393126 7 H 1.086956 2.150624 3.414677 4.187136 3.495307 8 H 2.125749 1.091111 2.125798 3.412200 3.227011 9 H 3.413331 3.227947 3.413881 2.125538 1.091132 10 H 2.469311 3.308820 3.526888 2.744611 2.142111 11 H 2.655190 3.495293 4.186450 3.415045 2.150312 12 H 1.086828 2.141821 2.742830 3.528369 3.309061 13 H 3.414770 2.150713 1.086956 2.654647 3.495749 14 H 2.742498 2.141700 1.086846 2.469650 3.308358 15 H 4.186913 3.494952 2.655687 1.086975 2.150115 16 H 3.529025 3.309394 2.468817 1.086828 2.142197 6 7 8 9 10 6 C 0.000000 7 H 2.655166 0.000000 8 H 3.412872 2.449350 0.000000 9 H 2.125480 3.818354 3.229305 0.000000 10 H 1.086828 3.042472 4.084199 3.080976 0.000000 11 H 1.086964 2.657561 3.818158 2.448407 1.827646 12 H 2.469433 1.827670 3.081006 4.084654 2.226496 13 H 4.186817 4.294538 2.449708 3.820000 4.518851 14 H 3.526181 3.807856 3.081022 4.084669 3.421627 15 H 3.414842 5.049770 3.816639 2.447978 3.809778 16 H 2.744815 4.520719 4.084106 3.080985 2.602495 11 12 13 14 15 11 H 0.000000 12 H 3.042718 0.000000 13 H 5.050302 3.808078 0.000000 14 H 4.517972 2.598720 1.827632 0.000000 15 H 4.293755 4.520050 2.657770 3.044384 0.000000 16 H 3.809954 3.425321 3.040931 2.226379 1.827817 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 1.105566 1.219102 -0.176523 2 6 0 1.428353 -0.001568 0.412270 3 6 0 1.102761 -1.220940 -0.177615 4 6 0 -1.105263 -1.219513 -0.176487 5 6 0 -1.428630 0.001561 0.411277 6 6 0 -1.102656 1.221318 -0.177564 7 1 0 1.330907 2.145792 0.344958 8 1 0 1.613614 -0.002207 1.487538 9 1 0 -1.615688 0.002233 1.486256 10 1 0 -1.111132 1.301566 -1.261392 11 1 0 -1.326652 2.148394 0.343825 12 1 0 1.115362 1.299104 -1.260358 13 1 0 1.326678 -2.148744 0.342497 14 1 0 1.111794 -1.299613 -1.261573 15 1 0 -1.331087 -2.145358 0.346321 16 1 0 -1.114584 -1.300927 -1.260221 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4416910 3.5649066 2.2793353 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.1188680913 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.98D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\chair boat\boat qst2 opt+freq b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000005 -0.000017 -0.000596 Ang= 0.07 deg. Keep R1 ints in memory in canonical form, NReq=19626819. 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(RB3LYP) = -234.543092692 A.U. after 7 cycles NFock= 7 Conv=0.95D-08 -V/T= 2.0102 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 0.000030948 0.000061769 -0.000007842 2 6 0.000000831 -0.000027541 0.000023550 3 6 0.000048242 0.000057499 -0.000003817 4 6 -0.000035429 -0.000078751 0.000050222 5 6 0.000004954 0.000065140 0.000024011 6 6 -0.000024821 -0.000036251 -0.000029918 7 1 -0.000010322 -0.000000787 -0.000001921 8 1 -0.000025578 -0.000023432 -0.000015356 9 1 -0.000011586 -0.000006831 -0.000000444 10 1 0.000006015 0.000006194 -0.000006916 11 1 0.000021350 0.000000070 0.000000565 12 1 -0.000007478 -0.000018574 0.000009865 13 1 -0.000015885 -0.000000302 0.000014692 14 1 -0.000016886 0.000000946 -0.000015934 15 1 0.000026936 -0.000019825 -0.000040112 16 1 0.000008711 0.000020677 -0.000000644 ------------------------------------------------------------------- Cartesian Forces: Max 0.000078751 RMS 0.000027573 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000043786 RMS 0.000012131 Search for a saddle point. Step number 29 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 16 17 18 19 20 21 22 23 24 25 26 27 28 29 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02908 0.00249 0.00855 0.01420 0.02023 Eigenvalues --- 0.02344 0.03601 0.03990 0.04876 0.05128 Eigenvalues --- 0.05938 0.06334 0.06443 0.06515 0.06700 Eigenvalues --- 0.07106 0.07591 0.08140 0.08396 0.08474 Eigenvalues --- 0.09583 0.09896 0.11368 0.14964 0.15002 Eigenvalues --- 0.15587 0.19435 0.21197 0.35993 0.36025 Eigenvalues --- 0.36030 0.36036 0.36057 0.36058 0.36063 Eigenvalues --- 0.36156 0.36366 0.36498 0.39419 0.41110 Eigenvalues --- 0.42650 0.445231000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 D38 A25 D41 1 0.60564 -0.55465 -0.13340 -0.13042 -0.12824 D5 A18 D21 D36 D6 1 0.12115 0.12091 0.11336 -0.11150 0.11064 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03600 -0.08929 0.00001 -0.02908 2 R2 -0.50531 0.60564 -0.00002 0.00249 3 R3 0.00517 -0.00232 0.00000 0.00855 4 R4 0.00452 -0.00232 -0.00004 0.01420 5 R5 -0.05033 0.07075 0.00000 0.02023 6 R6 0.00351 -0.00451 0.00004 0.02344 7 R7 0.41568 -0.55465 0.00000 0.03601 8 R8 -0.00146 -0.00077 -0.00001 0.03990 9 R9 -0.00099 -0.00118 0.00000 0.04876 10 R10 -0.06181 0.07344 -0.00002 0.05128 11 R11 -0.00127 0.00059 0.00001 0.05938 12 R12 -0.00118 -0.00067 0.00000 0.06334 13 R13 0.05703 -0.08985 -0.00002 0.06443 14 R14 0.00351 -0.00482 0.00001 0.06515 15 R15 0.00452 -0.00104 0.00000 0.06700 16 R16 0.00517 -0.00198 0.00001 0.07106 17 A1 0.13369 -0.10355 -0.00001 0.07591 18 A2 -0.03728 0.04612 0.00000 0.08140 19 A3 -0.01531 0.02958 0.00001 0.08396 20 A4 0.03229 -0.00341 0.00000 0.08474 21 A5 -0.04055 -0.09304 0.00002 0.09583 22 A6 -0.01537 0.02660 -0.00004 0.09896 23 A7 -0.00095 0.00298 0.00001 0.11368 24 A8 -0.01473 0.00800 -0.00001 0.14964 25 A9 -0.00003 -0.00702 0.00001 0.15002 26 A10 -0.04934 0.09858 0.00000 0.15587 27 A11 0.02656 -0.02754 -0.00001 0.19435 28 A12 0.03065 -0.04421 -0.00007 0.21197 29 A13 -0.03787 -0.02113 -0.00001 0.35993 30 A14 -0.04822 0.09564 0.00000 0.36025 31 A15 0.01227 -0.01742 0.00000 0.36030 32 A16 0.00663 0.09123 0.00000 0.36036 33 A17 -0.05838 -0.05087 0.00000 0.36057 34 A18 0.04155 0.12091 0.00000 0.36058 35 A19 0.09879 -0.02755 0.00000 0.36063 36 A20 0.07851 -0.03350 -0.00001 0.36156 37 A21 -0.17983 -0.02110 0.00000 0.36366 38 A22 -0.02624 0.01450 0.00000 0.36498 39 A23 0.01461 -0.01501 0.00000 0.39419 40 A24 -0.02975 0.00332 -0.00002 0.41110 41 A25 0.16468 -0.13042 0.00000 0.42650 42 A26 -0.06578 -0.08107 0.00000 0.44523 43 A27 0.03477 0.00066 0.000001000.00000 44 A28 -0.01008 0.04182 0.000001000.00000 45 A29 -0.05031 0.04381 0.000001000.00000 46 A30 -0.01238 0.02349 0.000001000.00000 47 D1 -0.05642 -0.04119 0.000001000.00000 48 D2 -0.00895 -0.05170 0.000001000.00000 49 D3 0.06148 -0.09690 0.000001000.00000 50 D4 0.10896 -0.10741 0.000001000.00000 51 D5 -0.08265 0.12115 0.000001000.00000 52 D6 -0.03518 0.11064 0.000001000.00000 53 D7 0.00360 -0.00256 0.000001000.00000 54 D8 0.00822 -0.00390 0.000001000.00000 55 D9 0.03279 -0.00888 0.000001000.00000 56 D10 -0.02586 -0.00842 0.000001000.00000 57 D11 -0.02123 -0.00976 0.000001000.00000 58 D12 0.00333 -0.01474 0.000001000.00000 59 D13 -0.00394 -0.01331 0.000001000.00000 60 D14 0.00068 -0.01465 0.000001000.00000 61 D15 0.02524 -0.01963 0.000001000.00000 62 D16 0.13569 -0.05794 0.000001000.00000 63 D17 0.20540 -0.08852 0.000001000.00000 64 D18 0.05905 0.09982 0.000001000.00000 65 D19 0.08524 -0.04440 0.000001000.00000 66 D20 0.15496 -0.07498 0.000001000.00000 67 D21 0.00860 0.11336 0.000001000.00000 68 D22 0.01158 -0.00174 0.000001000.00000 69 D23 -0.07550 0.01248 0.000001000.00000 70 D24 0.10579 0.01091 0.000001000.00000 71 D25 0.00358 0.00016 0.000001000.00000 72 D26 -0.08351 0.01439 0.000001000.00000 73 D27 0.09779 0.01281 0.000001000.00000 74 D28 0.00064 0.00263 0.000001000.00000 75 D29 -0.08644 0.01686 0.000001000.00000 76 D30 0.09485 0.01528 0.000001000.00000 77 D31 -0.20590 0.08430 0.000001000.00000 78 D32 -0.07513 0.07545 0.000001000.00000 79 D33 -0.22541 0.07225 0.000001000.00000 80 D34 -0.09465 0.06340 0.000001000.00000 81 D35 -0.28440 -0.10265 0.000001000.00000 82 D36 -0.15363 -0.11150 0.000001000.00000 83 D37 0.11590 0.02685 0.000001000.00000 84 D38 0.13233 -0.13340 0.000001000.00000 85 D39 -0.02077 0.09779 0.000001000.00000 86 D40 -0.00592 0.03200 0.000001000.00000 87 D41 0.01051 -0.12824 0.000001000.00000 88 D42 -0.14260 0.10294 0.000001000.00000 RFO step: Lambda0=3.158529131D-09 Lambda=-3.84802308D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00095979 RMS(Int)= 0.00000043 Iteration 2 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63270 -0.00001 0.00000 -0.00001 -0.00001 2.63268 R2 4.17294 -0.00001 0.00000 -0.00109 -0.00109 4.17185 R3 2.05405 0.00000 0.00000 0.00001 0.00001 2.05406 R4 2.05381 0.00000 0.00000 0.00002 0.00002 2.05383 R5 2.63266 0.00001 0.00000 0.00005 0.00005 2.63271 R6 2.06190 0.00000 0.00000 0.00002 0.00002 2.06192 R7 4.17256 -0.00003 0.00000 -0.00096 -0.00096 4.17160 R8 2.05405 0.00000 0.00000 0.00001 0.00001 2.05406 R9 2.05384 0.00000 0.00000 -0.00001 -0.00001 2.05383 R10 2.63280 -0.00001 0.00000 -0.00005 -0.00005 2.63275 R11 2.05408 -0.00001 0.00000 -0.00001 -0.00001 2.05407 R12 2.05381 0.00000 0.00000 0.00002 0.00002 2.05383 R13 2.63263 0.00000 0.00000 0.00006 0.00006 2.63269 R14 2.06194 0.00000 0.00000 0.00000 0.00000 2.06194 R15 2.05381 0.00000 0.00000 0.00001 0.00001 2.05382 R16 2.05406 0.00000 0.00000 0.00001 0.00001 2.05407 A1 1.80572 0.00002 0.00000 0.00021 0.00021 1.80593 A2 2.09001 -0.00001 0.00000 -0.00011 -0.00011 2.08991 A3 2.07587 0.00000 0.00000 -0.00005 -0.00005 2.07583 A4 1.77898 0.00000 0.00000 0.00003 0.00003 1.77901 A5 1.57927 0.00000 0.00000 0.00032 0.00032 1.57959 A6 1.99744 0.00000 0.00000 -0.00013 -0.00013 1.99731 A7 2.13388 -0.00003 0.00000 0.00001 0.00001 2.13389 A8 2.04468 0.00002 0.00000 -0.00004 -0.00004 2.04464 A9 2.04479 0.00001 0.00000 -0.00010 -0.00010 2.04469 A10 1.80588 0.00000 0.00000 0.00024 0.00024 1.80612 A11 2.09019 -0.00001 0.00000 -0.00034 -0.00034 2.08986 A12 2.07569 0.00000 0.00000 0.00021 0.00021 2.07589 A13 1.77860 0.00001 0.00000 0.00022 0.00022 1.77882 A14 1.57966 0.00000 0.00000 0.00001 0.00001 1.57967 A15 1.99735 0.00000 0.00000 -0.00010 -0.00010 1.99725 A16 1.80584 0.00002 0.00000 0.00014 0.00014 1.80597 A17 1.77976 -0.00002 0.00000 -0.00027 -0.00027 1.77949 A18 1.57882 0.00001 0.00000 0.00054 0.00054 1.57936 A19 2.08908 0.00001 0.00000 0.00031 0.00031 2.08939 A20 2.07640 0.00000 0.00000 -0.00034 -0.00034 2.07606 A21 1.99766 -0.00002 0.00000 -0.00020 -0.00020 1.99746 A22 2.13500 -0.00004 0.00000 -0.00047 -0.00047 2.13454 A23 2.04425 0.00002 0.00000 0.00015 0.00015 2.04440 A24 2.04428 0.00002 0.00000 0.00015 0.00015 2.04443 A25 1.80587 0.00000 0.00000 0.00021 0.00021 1.80608 A26 1.57914 0.00001 0.00000 0.00013 0.00013 1.57927 A27 1.77900 0.00001 0.00000 0.00029 0.00029 1.77929 A28 2.07640 0.00000 0.00000 -0.00015 -0.00015 2.07625 A29 2.08955 0.00000 0.00000 -0.00006 -0.00006 2.08949 A30 1.99738 0.00000 0.00000 -0.00012 -0.00012 1.99727 D1 1.12137 -0.00001 0.00000 0.00002 0.00002 1.12139 D2 -1.64486 -0.00001 0.00000 0.00043 0.00043 -1.64443 D3 3.08366 0.00001 0.00000 0.00015 0.00015 3.08382 D4 0.31744 0.00000 0.00000 0.00056 0.00056 0.31800 D5 -0.59220 -0.00001 0.00000 -0.00047 -0.00047 -0.59267 D6 2.92476 -0.00002 0.00000 -0.00006 -0.00006 2.92470 D7 0.00032 0.00001 0.00000 -0.00104 -0.00104 -0.00072 D8 -2.09413 0.00001 0.00000 -0.00095 -0.00095 -2.09508 D9 2.17966 0.00001 0.00000 -0.00089 -0.00089 2.17876 D10 -2.17946 0.00000 0.00000 -0.00102 -0.00102 -2.18048 D11 2.00927 0.00000 0.00000 -0.00093 -0.00093 2.00834 D12 -0.00013 0.00000 0.00000 -0.00087 -0.00087 -0.00100 D13 2.09424 0.00001 0.00000 -0.00097 -0.00097 2.09327 D14 -0.00021 0.00001 0.00000 -0.00088 -0.00088 -0.00109 D15 -2.00961 0.00001 0.00000 -0.00082 -0.00082 -2.01043 D16 -1.12257 0.00001 0.00000 0.00133 0.00133 -1.12124 D17 -3.08459 0.00000 0.00000 0.00105 0.00105 -3.08354 D18 0.59151 0.00001 0.00000 0.00155 0.00155 0.59305 D19 1.64363 0.00002 0.00000 0.00094 0.00094 1.64457 D20 -0.31839 0.00000 0.00000 0.00066 0.00066 -0.31773 D21 -2.92547 0.00002 0.00000 0.00115 0.00115 -2.92432 D22 0.00204 -0.00001 0.00000 -0.00179 -0.00179 0.00025 D23 -2.17709 -0.00002 0.00000 -0.00208 -0.00208 -2.17917 D24 2.09640 0.00000 0.00000 -0.00197 -0.00197 2.09443 D25 2.18192 -0.00001 0.00000 -0.00197 -0.00197 2.17996 D26 0.00279 -0.00002 0.00000 -0.00226 -0.00226 0.00053 D27 -2.00690 0.00000 0.00000 -0.00215 -0.00215 -2.00905 D28 -2.09182 -0.00001 0.00000 -0.00205 -0.00205 -2.09386 D29 2.01223 -0.00002 0.00000 -0.00233 -0.00233 2.00990 D30 0.00254 0.00000 0.00000 -0.00223 -0.00223 0.00032 D31 1.11982 0.00001 0.00000 0.00074 0.00074 1.12056 D32 -1.64684 0.00001 0.00000 0.00122 0.00122 -1.64562 D33 3.08271 0.00001 0.00000 0.00065 0.00065 3.08336 D34 0.31606 0.00001 0.00000 0.00113 0.00113 0.31719 D35 -0.59346 -0.00002 0.00000 0.00013 0.00013 -0.59333 D36 2.92307 -0.00001 0.00000 0.00060 0.00060 2.92368 D37 -1.12095 0.00000 0.00000 0.00059 0.00059 -1.12036 D38 0.59272 0.00001 0.00000 0.00083 0.00083 0.59355 D39 -3.08314 -0.00001 0.00000 0.00011 0.00011 -3.08303 D40 1.64570 -0.00001 0.00000 0.00012 0.00012 1.64581 D41 -2.92382 0.00000 0.00000 0.00035 0.00035 -2.92347 D42 -0.31650 -0.00001 0.00000 -0.00036 -0.00036 -0.31686 Item Value Threshold Converged? Maximum Force 0.000044 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.002786 0.001800 NO RMS Displacement 0.000960 0.001200 YES Predicted change in Energy=-1.908375D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.804747 -0.107762 -1.768121 2 6 0 -1.644441 0.592480 -2.631520 3 6 0 -1.216464 1.051779 -3.875223 4 6 0 0.346251 2.526621 -3.369372 5 6 0 0.378257 2.500975 -1.976782 6 6 0 0.757808 1.367228 -1.261625 7 1 0 -1.164749 -0.400242 -0.785096 8 1 0 -2.513294 1.084132 -2.191163 9 1 0 -0.227026 3.241340 -1.451363 10 1 0 1.521415 0.714529 -1.676469 11 1 0 0.715368 1.375971 -0.175522 12 1 0 -0.054562 -0.772490 -2.188331 13 1 0 -1.889290 1.640678 -4.493279 14 1 0 -0.493414 0.462566 -4.433123 15 1 0 -0.008460 3.416002 -3.883842 16 1 0 1.082639 1.950245 -3.923213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393156 0.000000 3 C 2.440066 1.393168 0.000000 4 C 3.290710 2.871964 2.207515 0.000000 5 C 2.872028 2.856981 2.871825 1.393193 0.000000 6 C 2.207648 2.871872 3.290615 2.440526 1.393158 7 H 1.086961 2.150555 3.414663 4.186660 3.495431 8 H 2.125725 1.091120 2.125764 3.412616 3.227146 9 H 3.413294 3.227738 3.412954 2.125612 1.091134 10 H 2.468925 3.309027 3.527638 2.744194 2.142052 11 H 2.654918 3.494923 4.186271 3.414809 2.150306 12 H 1.086838 2.141793 2.742914 3.526988 3.308725 13 H 3.414638 2.150537 1.086963 2.654375 3.494944 14 H 2.743071 2.141848 1.086843 2.469195 3.308856 15 H 4.186557 3.495285 2.654976 1.086968 2.150279 16 H 3.527327 3.308921 2.468889 1.086837 2.141973 6 7 8 9 10 6 C 0.000000 7 H 2.654666 0.000000 8 H 3.412374 2.449278 0.000000 9 H 2.125604 3.818946 3.229221 0.000000 10 H 1.086833 3.041831 4.084164 3.080988 0.000000 11 H 1.086967 2.657320 3.817360 2.448566 1.827583 12 H 2.469236 1.827608 3.080977 4.084568 2.226417 13 H 4.186345 4.294290 2.449257 3.818179 4.519410 14 H 3.527374 3.808310 3.081014 4.084536 3.423764 15 H 3.414771 5.050044 3.817981 2.448516 3.809326 16 H 2.743988 4.519216 4.084224 3.080940 2.601417 11 12 13 14 15 11 H 0.000000 12 H 3.043038 0.000000 13 H 5.049488 3.808200 0.000000 14 H 4.519140 2.599432 1.827576 0.000000 15 H 4.293867 4.518888 2.657200 3.042971 0.000000 16 H 3.809181 3.422912 3.041901 2.226463 1.827701 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 1.104265 1.219717 -0.177170 2 6 0 1.428428 -0.000364 0.412070 3 6 0 1.103436 -1.220349 -0.176940 4 6 0 -1.104079 -1.219953 -0.177160 5 6 0 -1.428553 0.000361 0.411514 6 6 0 -1.103384 1.220572 -0.176906 7 1 0 1.329372 2.146819 0.343687 8 1 0 1.614008 -0.000299 1.487292 9 1 0 -1.615214 0.000289 1.486564 10 1 0 -1.112694 1.301251 -1.260700 11 1 0 -1.327948 2.147279 0.344903 12 1 0 1.113722 1.299208 -1.261056 13 1 0 1.327699 -2.147470 0.344251 14 1 0 1.113173 -1.300224 -1.260800 15 1 0 -1.329500 -2.146587 0.344408 16 1 0 -1.113290 -1.300166 -1.260994 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4420676 3.5656875 2.2797586 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.1308862344 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.98D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\chair boat\boat qst2 opt+freq b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000029 -0.000362 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=19626819. 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(RB3LYP) = -234.543092949 A.U. after 7 cycles NFock= 7 Conv=0.68D-08 -V/T= 2.0102 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 0.000023141 0.000018660 0.000011186 2 6 -0.000000947 0.000000894 0.000017336 3 6 0.000027621 0.000054645 -0.000023208 4 6 -0.000015744 -0.000050461 0.000016896 5 6 -0.000007973 0.000042681 0.000021277 6 6 -0.000010266 -0.000030890 -0.000005913 7 1 -0.000007521 0.000001022 0.000002072 8 1 -0.000016057 -0.000018890 -0.000009989 9 1 0.000000286 -0.000003367 0.000000092 10 1 0.000001725 0.000004212 -0.000007320 11 1 0.000014095 -0.000004184 0.000004117 12 1 -0.000002579 -0.000010884 0.000008419 13 1 -0.000014223 -0.000009521 -0.000000694 14 1 -0.000003931 0.000001068 -0.000003007 15 1 0.000009874 -0.000008223 -0.000023619 16 1 0.000002499 0.000013238 -0.000007644 ------------------------------------------------------------------- Cartesian Forces: Max 0.000054645 RMS 0.000017490 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000028303 RMS 0.000008216 Search for a saddle point. Step number 30 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02841 0.00298 0.00843 0.01158 0.02032 Eigenvalues --- 0.02172 0.03593 0.03988 0.04882 0.05101 Eigenvalues --- 0.05944 0.06336 0.06427 0.06507 0.06702 Eigenvalues --- 0.07115 0.07589 0.08135 0.08393 0.08474 Eigenvalues --- 0.09584 0.09863 0.11343 0.14962 0.14997 Eigenvalues --- 0.15585 0.19437 0.21177 0.35993 0.36024 Eigenvalues --- 0.36030 0.36036 0.36057 0.36058 0.36063 Eigenvalues --- 0.36157 0.36366 0.36499 0.39419 0.41108 Eigenvalues --- 0.42648 0.445211000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 D38 A25 D41 1 0.61170 -0.54812 -0.13123 -0.13090 -0.12870 D5 A18 D6 D21 D42 1 0.12329 0.11902 0.11654 0.11166 0.10410 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03598 -0.09032 0.00001 -0.02841 2 R2 -0.50538 0.61170 -0.00001 0.00298 3 R3 0.00517 -0.00240 0.00001 0.00843 4 R4 0.00452 -0.00262 -0.00002 0.01158 5 R5 -0.05037 0.06969 0.00000 0.02032 6 R6 0.00351 -0.00450 0.00002 0.02172 7 R7 0.41554 -0.54812 0.00000 0.03593 8 R8 -0.00146 -0.00101 -0.00001 0.03988 9 R9 -0.00099 -0.00118 -0.00001 0.04882 10 R10 -0.06177 0.07260 -0.00002 0.05101 11 R11 -0.00127 0.00054 0.00001 0.05944 12 R12 -0.00118 -0.00056 0.00000 0.06336 13 R13 0.05704 -0.09079 -0.00001 0.06427 14 R14 0.00351 -0.00486 0.00000 0.06507 15 R15 0.00452 -0.00112 0.00000 0.06702 16 R16 0.00517 -0.00219 0.00000 0.07115 17 A1 0.13372 -0.10400 -0.00001 0.07589 18 A2 -0.03735 0.04553 0.00000 0.08135 19 A3 -0.01532 0.03084 0.00000 0.08393 20 A4 0.03232 -0.00344 0.00000 0.08474 21 A5 -0.04052 -0.09410 0.00002 0.09584 22 A6 -0.01540 0.02689 -0.00003 0.09863 23 A7 -0.00091 0.00514 0.00000 0.11343 24 A8 -0.01475 0.00581 0.00000 0.14962 25 A9 -0.00008 -0.00813 0.00001 0.14997 26 A10 -0.04931 0.09895 0.00000 0.15585 27 A11 0.02653 -0.02835 -0.00001 0.19437 28 A12 0.03071 -0.04308 -0.00003 0.21177 29 A13 -0.03786 -0.02075 0.00000 0.35993 30 A14 -0.04819 0.09417 0.00000 0.36024 31 A15 0.01228 -0.01743 0.00000 0.36030 32 A16 0.00668 0.08974 0.00000 0.36036 33 A17 -0.05846 -0.04762 0.00000 0.36057 34 A18 0.04162 0.11902 0.00000 0.36058 35 A19 0.09885 -0.02757 0.00001 0.36063 36 A20 0.07846 -0.03504 0.00000 0.36157 37 A21 -0.17987 -0.01953 0.00000 0.36366 38 A22 -0.02636 0.01658 0.00000 0.36499 39 A23 0.01466 -0.01681 0.00001 0.39419 40 A24 -0.02976 0.00231 0.00000 0.41108 41 A25 0.16469 -0.13090 0.00002 0.42648 42 A26 -0.06570 -0.08020 0.00003 0.44521 43 A27 0.03477 -0.00108 0.000001000.00000 44 A28 -0.01017 0.04232 0.000001000.00000 45 A29 -0.05034 0.04379 0.000001000.00000 46 A30 -0.01240 0.02390 0.000001000.00000 47 D1 -0.05643 -0.04018 0.000001000.00000 48 D2 -0.00891 -0.04693 0.000001000.00000 49 D3 0.06148 -0.09653 0.000001000.00000 50 D4 0.10901 -0.10328 0.000001000.00000 51 D5 -0.08271 0.12329 0.000001000.00000 52 D6 -0.03519 0.11654 0.000001000.00000 53 D7 0.00338 -0.00667 0.000001000.00000 54 D8 0.00806 -0.00865 0.000001000.00000 55 D9 0.03264 -0.01404 0.000001000.00000 56 D10 -0.02604 -0.01164 0.000001000.00000 57 D11 -0.02137 -0.01363 0.000001000.00000 58 D12 0.00322 -0.01902 0.000001000.00000 59 D13 -0.00411 -0.01656 0.000001000.00000 60 D14 0.00056 -0.01854 0.000001000.00000 61 D15 0.02515 -0.02393 0.000001000.00000 62 D16 0.13580 -0.05453 0.000001000.00000 63 D17 0.20549 -0.08543 0.000001000.00000 64 D18 0.05923 0.10209 0.000001000.00000 65 D19 0.08531 -0.04497 0.000001000.00000 66 D20 0.15500 -0.07586 0.000001000.00000 67 D21 0.00874 0.11166 0.000001000.00000 68 D22 0.01136 -0.00718 0.000001000.00000 69 D23 -0.07577 0.00629 0.000001000.00000 70 D24 0.10559 0.00323 0.000001000.00000 71 D25 0.00330 -0.00584 0.000001000.00000 72 D26 -0.08382 0.00763 0.000001000.00000 73 D27 0.09753 0.00457 0.000001000.00000 74 D28 0.00037 -0.00366 0.000001000.00000 75 D29 -0.08676 0.00980 0.000001000.00000 76 D30 0.09460 0.00674 0.000001000.00000 77 D31 -0.20577 0.08740 0.000001000.00000 78 D32 -0.07495 0.08100 0.000001000.00000 79 D33 -0.22531 0.07837 0.000001000.00000 80 D34 -0.09449 0.07197 0.000001000.00000 81 D35 -0.28440 -0.09587 0.000001000.00000 82 D36 -0.15358 -0.10228 0.000001000.00000 83 D37 0.11590 0.02808 0.000001000.00000 84 D38 0.13238 -0.13123 0.000001000.00000 85 D39 -0.02078 0.10156 0.000001000.00000 86 D40 -0.00595 0.03062 0.000001000.00000 87 D41 0.01053 -0.12870 0.000001000.00000 88 D42 -0.14263 0.10410 0.000001000.00000 RFO step: Lambda0=9.823644485D-10 Lambda=-1.38720682D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00036421 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63268 0.00002 0.00000 0.00007 0.00007 2.63275 R2 4.17185 -0.00001 0.00000 -0.00094 -0.00094 4.17091 R3 2.05406 0.00000 0.00000 0.00002 0.00002 2.05408 R4 2.05383 0.00000 0.00000 0.00001 0.00001 2.05384 R5 2.63271 0.00003 0.00000 0.00010 0.00010 2.63281 R6 2.06192 0.00000 0.00000 0.00001 0.00001 2.06192 R7 4.17160 -0.00002 0.00000 -0.00091 -0.00091 4.17069 R8 2.05406 0.00000 0.00000 0.00002 0.00002 2.05408 R9 2.05383 0.00000 0.00000 0.00000 0.00000 2.05383 R10 2.63275 0.00002 0.00000 0.00006 0.00006 2.63282 R11 2.05407 0.00000 0.00000 0.00001 0.00001 2.05408 R12 2.05383 0.00000 0.00000 0.00002 0.00002 2.05384 R13 2.63269 0.00002 0.00000 0.00008 0.00008 2.63277 R14 2.06194 0.00000 0.00000 -0.00001 -0.00001 2.06193 R15 2.05382 0.00000 0.00000 0.00001 0.00001 2.05383 R16 2.05407 0.00000 0.00000 0.00002 0.00002 2.05409 A1 1.80593 0.00001 0.00000 0.00019 0.00019 1.80612 A2 2.08991 0.00000 0.00000 -0.00014 -0.00014 2.08977 A3 2.07583 0.00000 0.00000 0.00003 0.00003 2.07585 A4 1.77901 0.00000 0.00000 0.00016 0.00016 1.77917 A5 1.57959 -0.00001 0.00000 0.00008 0.00008 1.57967 A6 1.99731 0.00000 0.00000 -0.00012 -0.00012 1.99720 A7 2.13389 -0.00001 0.00000 0.00012 0.00012 2.13402 A8 2.04464 0.00001 0.00000 -0.00007 -0.00007 2.04457 A9 2.04469 0.00000 0.00000 -0.00011 -0.00011 2.04458 A10 1.80612 0.00000 0.00000 0.00015 0.00015 1.80627 A11 2.08986 0.00000 0.00000 -0.00020 -0.00020 2.08966 A12 2.07589 0.00000 0.00000 0.00007 0.00007 2.07597 A13 1.77882 0.00002 0.00000 0.00031 0.00031 1.77913 A14 1.57967 -0.00001 0.00000 -0.00004 -0.00004 1.57963 A15 1.99725 0.00000 0.00000 -0.00009 -0.00009 1.99716 A16 1.80597 0.00001 0.00000 0.00017 0.00017 1.80614 A17 1.77949 -0.00001 0.00000 -0.00011 -0.00011 1.77938 A18 1.57936 0.00000 0.00000 0.00024 0.00024 1.57960 A19 2.08939 0.00001 0.00000 0.00020 0.00020 2.08959 A20 2.07606 0.00000 0.00000 -0.00020 -0.00020 2.07587 A21 1.99746 -0.00001 0.00000 -0.00018 -0.00018 1.99729 A22 2.13454 -0.00002 0.00000 -0.00030 -0.00030 2.13424 A23 2.04440 0.00001 0.00000 0.00010 0.00010 2.04450 A24 2.04443 0.00001 0.00000 0.00008 0.00008 2.04451 A25 1.80608 0.00000 0.00000 0.00014 0.00014 1.80622 A26 1.57927 0.00000 0.00000 0.00015 0.00015 1.57942 A27 1.77929 0.00001 0.00000 0.00014 0.00014 1.77943 A28 2.07625 0.00000 0.00000 -0.00018 -0.00018 2.07606 A29 2.08949 0.00000 0.00000 0.00005 0.00005 2.08954 A30 1.99727 0.00000 0.00000 -0.00009 -0.00009 1.99717 D1 1.12139 -0.00001 0.00000 -0.00039 -0.00039 1.12101 D2 -1.64443 -0.00001 0.00000 -0.00021 -0.00021 -1.64464 D3 3.08382 0.00000 0.00000 -0.00011 -0.00011 3.08370 D4 0.31800 0.00000 0.00000 0.00006 0.00006 0.31806 D5 -0.59267 -0.00001 0.00000 -0.00061 -0.00061 -0.59328 D6 2.92470 -0.00001 0.00000 -0.00044 -0.00044 2.92426 D7 -0.00072 0.00001 0.00000 -0.00008 -0.00008 -0.00080 D8 -2.09508 0.00001 0.00000 0.00004 0.00004 -2.09503 D9 2.17876 0.00001 0.00000 0.00009 0.00009 2.17885 D10 -2.18048 0.00000 0.00000 -0.00008 -0.00008 -2.18056 D11 2.00834 0.00000 0.00000 0.00005 0.00005 2.00839 D12 -0.00100 0.00000 0.00000 0.00009 0.00009 -0.00091 D13 2.09327 0.00001 0.00000 0.00000 0.00000 2.09327 D14 -0.00109 0.00001 0.00000 0.00013 0.00013 -0.00096 D15 -2.01043 0.00001 0.00000 0.00017 0.00017 -2.01026 D16 -1.12124 0.00001 0.00000 0.00080 0.00080 -1.12044 D17 -3.08354 -0.00001 0.00000 0.00040 0.00040 -3.08313 D18 0.59305 0.00000 0.00000 0.00087 0.00087 0.59392 D19 1.64457 0.00002 0.00000 0.00063 0.00063 1.64520 D20 -0.31773 0.00000 0.00000 0.00024 0.00024 -0.31749 D21 -2.92432 0.00001 0.00000 0.00070 0.00070 -2.92362 D22 0.00025 -0.00001 0.00000 -0.00073 -0.00073 -0.00048 D23 -2.17917 -0.00001 0.00000 -0.00097 -0.00097 -2.18015 D24 2.09443 0.00000 0.00000 -0.00084 -0.00084 2.09359 D25 2.17996 0.00000 0.00000 -0.00075 -0.00075 2.17920 D26 0.00053 -0.00001 0.00000 -0.00100 -0.00100 -0.00047 D27 -2.00905 0.00000 0.00000 -0.00086 -0.00086 -2.00992 D28 -2.09386 0.00000 0.00000 -0.00082 -0.00082 -2.09468 D29 2.00990 -0.00001 0.00000 -0.00106 -0.00106 2.00884 D30 0.00032 0.00000 0.00000 -0.00093 -0.00093 -0.00061 D31 1.12056 0.00000 0.00000 0.00020 0.00020 1.12075 D32 -1.64562 0.00001 0.00000 0.00051 0.00051 -1.64511 D33 3.08336 0.00000 0.00000 0.00028 0.00028 3.08364 D34 0.31719 0.00000 0.00000 0.00060 0.00060 0.31778 D35 -0.59333 -0.00001 0.00000 -0.00012 -0.00012 -0.59346 D36 2.92368 -0.00001 0.00000 0.00019 0.00019 2.92387 D37 -1.12036 0.00000 0.00000 0.00020 0.00020 -1.12015 D38 0.59355 0.00000 0.00000 0.00040 0.00040 0.59395 D39 -3.08303 0.00000 0.00000 -0.00009 -0.00009 -3.08313 D40 1.64581 0.00000 0.00000 -0.00011 -0.00011 1.64571 D41 -2.92347 0.00000 0.00000 0.00009 0.00009 -2.92337 D42 -0.31686 0.00000 0.00000 -0.00041 -0.00041 -0.31727 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001085 0.001800 YES RMS Displacement 0.000364 0.001200 YES Predicted change in Energy=-6.886925D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3932 1.3161 1.5089 -DE/DX = 0.0 ! ! R2 R(1,6) 2.2076 3.2261 1.5528 -DE/DX = 0.0 ! ! R3 R(1,7) 1.087 1.0734 1.0856 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0868 1.0746 1.0848 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3932 1.5089 1.3161 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0911 1.0769 1.0769 -DE/DX = 0.0 ! ! R7 R(3,4) 2.2075 1.5528 3.2261 -DE/DX = 0.0 ! ! R8 R(3,13) 1.087 1.0856 1.0734 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0868 1.0848 1.0746 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3932 1.5089 1.3161 -DE/DX = 0.0 ! ! R11 R(4,15) 1.087 1.0856 1.0746 -DE/DX = 0.0 ! ! R12 R(4,16) 1.0868 1.0848 1.0734 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3932 1.3161 1.5089 -DE/DX = 0.0 ! ! R14 R(5,9) 1.0911 1.0769 1.0769 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0868 1.0746 1.0848 -DE/DX = 0.0 ! ! R16 R(6,11) 1.087 1.0734 1.0856 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.4721 64.1121 100.0 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.7428 121.8675 112.7375 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.936 121.8227 112.8417 -DE/DX = 0.0 ! ! A4 A(6,1,7) 101.9296 98.0785 111.1992 -DE/DX = 0.0 ! ! A5 A(6,1,12) 90.5038 108.8385 112.3225 -DE/DX = 0.0 ! ! A6 A(7,1,12) 114.4375 116.3095 107.715 -DE/DX = 0.0 ! ! A7 A(1,2,3) 122.2629 124.8058 124.8058 -DE/DX = 0.0 ! ! A8 A(1,2,8) 117.1495 119.6797 115.5065 -DE/DX = 0.0 ! ! A9 A(3,2,8) 117.152 115.5065 119.6797 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.4832 100.0 64.1121 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.7401 112.7375 121.8675 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.9399 112.8417 121.8227 -DE/DX = 0.0 ! ! A13 A(4,3,13) 101.9186 111.1992 98.0785 -DE/DX = 0.0 ! ! A14 A(4,3,14) 90.5084 112.3225 108.8385 -DE/DX = 0.0 ! ! A15 A(13,3,14) 114.4339 107.715 116.3095 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.4746 100.0 64.1121 -DE/DX = 0.0 ! ! A17 A(3,4,15) 101.9574 111.1992 108.8385 -DE/DX = 0.0 ! ! A18 A(3,4,16) 90.4905 112.3225 98.0785 -DE/DX = 0.0 ! ! A19 A(5,4,15) 119.7134 112.7375 121.8227 -DE/DX = 0.0 ! ! A20 A(5,4,16) 118.9497 112.8417 121.8675 -DE/DX = 0.0 ! ! A21 A(15,4,16) 114.446 107.715 116.3095 -DE/DX = 0.0 ! ! A22 A(4,5,6) 122.3 124.8058 124.8058 -DE/DX = 0.0 ! ! A23 A(4,5,9) 117.1352 115.5065 119.6797 -DE/DX = 0.0 ! ! A24 A(6,5,9) 117.1373 119.6797 115.5065 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.4806 64.1121 100.0 -DE/DX = 0.0 ! ! A26 A(1,6,10) 90.4856 108.8385 112.3225 -DE/DX = 0.0 ! ! A27 A(1,6,11) 101.9457 98.0785 111.1992 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.9601 121.8227 112.8417 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.7188 121.8675 112.7375 -DE/DX = 0.0 ! ! A30 A(10,6,11) 114.4349 116.3095 107.715 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.2511 95.8716 114.6688 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -94.2186 -83.0466 -64.2899 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 176.6897 179.1081 -127.1653 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 18.2199 0.1899 53.876 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -33.9573 -1.0921 -4.854 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 167.573 179.9897 176.1874 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -0.0412 0.0 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -120.0392 -116.9816 -119.9012 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 124.834 121.5904 119.2978 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -124.9324 -121.5904 -119.2978 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) 115.0696 121.4279 120.801 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) -0.0572 0.0 0.0 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) 119.9355 116.9816 119.9012 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) -0.0624 0.0 0.0 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) -115.1893 -121.4279 -120.801 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -64.2423 -114.6688 -95.8716 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) -176.6737 127.1653 -179.1081 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) 33.9794 4.854 1.0921 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) 94.2269 64.2899 83.0466 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) -18.2045 -53.876 -0.1899 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) -167.5513 -176.1874 -179.9897 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) 0.0142 0.0 0.0 -DE/DX = 0.0 ! ! D23 D(2,3,4,15) -124.8575 -119.2978 116.9816 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) 120.0018 119.9012 -121.5904 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) 124.9022 119.2978 121.5904 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) 0.0305 0.0 -121.4279 -DE/DX = 0.0 ! ! D27 D(13,3,4,16) -115.1102 -120.801 0.0 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) -119.9695 -119.9012 -116.9816 -DE/DX = 0.0 ! ! D29 D(14,3,4,15) 115.1588 120.801 0.0 -DE/DX = 0.0 ! ! D30 D(14,3,4,16) 0.0181 0.0 121.4279 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 64.2031 114.6688 95.8716 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) -94.2871 -64.2899 -83.0466 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) 176.6637 -127.1653 -1.0921 -DE/DX = 0.0 ! ! D34 D(15,4,5,9) 18.1734 53.876 179.9897 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) -33.9954 -4.854 179.1081 -DE/DX = 0.0 ! ! D36 D(16,4,5,9) 167.5143 176.1874 0.1899 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -64.1917 -95.8716 -114.6688 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) 34.0079 1.0921 4.854 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) -176.6446 -179.1081 127.1653 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) 94.2981 83.0466 64.2899 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) -167.5022 -179.9897 -176.1874 -DE/DX = 0.0 ! ! D42 D(9,5,6,11) -18.1548 -0.1899 -53.876 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.804747 -0.107762 -1.768121 2 6 0 -1.644441 0.592480 -2.631520 3 6 0 -1.216464 1.051779 -3.875223 4 6 0 0.346251 2.526621 -3.369372 5 6 0 0.378257 2.500975 -1.976782 6 6 0 0.757808 1.367228 -1.261625 7 1 0 -1.164749 -0.400242 -0.785096 8 1 0 -2.513294 1.084132 -2.191163 9 1 0 -0.227026 3.241340 -1.451363 10 1 0 1.521415 0.714529 -1.676469 11 1 0 0.715368 1.375971 -0.175522 12 1 0 -0.054562 -0.772490 -2.188331 13 1 0 -1.889290 1.640678 -4.493279 14 1 0 -0.493414 0.462566 -4.433123 15 1 0 -0.008460 3.416002 -3.883842 16 1 0 1.082639 1.950245 -3.923213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393156 0.000000 3 C 2.440066 1.393168 0.000000 4 C 3.290710 2.871964 2.207515 0.000000 5 C 2.872028 2.856981 2.871825 1.393193 0.000000 6 C 2.207648 2.871872 3.290615 2.440526 1.393158 7 H 1.086961 2.150555 3.414663 4.186660 3.495431 8 H 2.125725 1.091120 2.125764 3.412616 3.227146 9 H 3.413294 3.227738 3.412954 2.125612 1.091134 10 H 2.468925 3.309027 3.527638 2.744194 2.142052 11 H 2.654918 3.494923 4.186271 3.414809 2.150306 12 H 1.086838 2.141793 2.742914 3.526988 3.308725 13 H 3.414638 2.150537 1.086963 2.654375 3.494944 14 H 2.743071 2.141848 1.086843 2.469195 3.308856 15 H 4.186557 3.495285 2.654976 1.086968 2.150279 16 H 3.527327 3.308921 2.468889 1.086837 2.141973 6 7 8 9 10 6 C 0.000000 7 H 2.654666 0.000000 8 H 3.412374 2.449278 0.000000 9 H 2.125604 3.818946 3.229221 0.000000 10 H 1.086833 3.041831 4.084164 3.080988 0.000000 11 H 1.086967 2.657320 3.817360 2.448566 1.827583 12 H 2.469236 1.827608 3.080977 4.084568 2.226417 13 H 4.186345 4.294290 2.449257 3.818179 4.519410 14 H 3.527374 3.808310 3.081014 4.084536 3.423764 15 H 3.414771 5.050044 3.817981 2.448516 3.809326 16 H 2.743988 4.519216 4.084224 3.080940 2.601417 11 12 13 14 15 11 H 0.000000 12 H 3.043038 0.000000 13 H 5.049488 3.808200 0.000000 14 H 4.519140 2.599432 1.827576 0.000000 15 H 4.293867 4.518888 2.657200 3.042971 0.000000 16 H 3.809181 3.422912 3.041901 2.226463 1.827701 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 1.104265 1.219717 -0.177170 2 6 0 1.428428 -0.000364 0.412070 3 6 0 1.103436 -1.220349 -0.176940 4 6 0 -1.104079 -1.219953 -0.177160 5 6 0 -1.428553 0.000361 0.411514 6 6 0 -1.103384 1.220572 -0.176906 7 1 0 1.329372 2.146819 0.343687 8 1 0 1.614008 -0.000299 1.487292 9 1 0 -1.615214 0.000289 1.486564 10 1 0 -1.112694 1.301251 -1.260700 11 1 0 -1.327948 2.147279 0.344903 12 1 0 1.113722 1.299208 -1.261056 13 1 0 1.327699 -2.147470 0.344251 14 1 0 1.113173 -1.300224 -1.260800 15 1 0 -1.329500 -2.146587 0.344408 16 1 0 -1.113290 -1.300166 -1.260994 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4420676 3.5656875 2.2797586 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -10.18443 -10.18442 -10.18442 -10.18441 -10.17266 Alpha occ. eigenvalues -- -10.17263 -0.79547 -0.75761 -0.68434 -0.63891 Alpha occ. eigenvalues -- -0.56257 -0.52548 -0.47614 -0.44917 -0.43519 Alpha occ. eigenvalues -- -0.39890 -0.37908 -0.36750 -0.35439 -0.34036 Alpha occ. eigenvalues -- -0.33400 -0.22852 -0.21285 Alpha virt. eigenvalues -- 0.00188 0.00823 0.09662 0.11580 0.12930 Alpha virt. eigenvalues -- 0.13489 0.14030 0.17730 0.18743 0.19103 Alpha virt. eigenvalues -- 0.19577 0.23226 0.23467 0.26880 0.32851 Alpha virt. eigenvalues -- 0.36265 0.40855 0.48510 0.49953 0.54633 Alpha virt. eigenvalues -- 0.55115 0.55843 0.58263 0.60930 0.62008 Alpha virt. eigenvalues -- 0.64530 0.64808 0.67147 0.70478 0.72794 Alpha virt. eigenvalues -- 0.78210 0.79576 0.83973 0.85411 0.87107 Alpha virt. eigenvalues -- 0.87694 0.88173 0.89986 0.91140 0.92633 Alpha virt. eigenvalues -- 0.94171 0.95473 0.98043 1.01406 1.09264 Alpha virt. eigenvalues -- 1.13646 1.21510 1.21879 1.27798 1.42532 Alpha virt. eigenvalues -- 1.53010 1.53084 1.53249 1.60679 1.64517 Alpha virt. eigenvalues -- 1.73586 1.78220 1.81226 1.86672 1.89366 Alpha virt. eigenvalues -- 1.96339 2.01932 2.05444 2.05831 2.06351 Alpha virt. eigenvalues -- 2.07072 2.13672 2.17991 2.25904 2.26006 Alpha virt. eigenvalues -- 2.30125 2.31348 2.35470 2.50930 2.51921 Alpha virt. eigenvalues -- 2.56662 2.58134 2.76029 2.81152 2.85119 Alpha virt. eigenvalues -- 2.89351 4.11770 4.27090 4.29062 4.38714 Alpha virt. eigenvalues -- 4.42737 4.53571 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092536 0.566601 -0.042810 -0.021162 -0.023267 0.107597 2 C 0.566601 4.723485 0.566557 -0.023270 -0.041508 -0.023262 3 C -0.042810 0.566557 5.092574 0.107652 -0.023271 -0.021178 4 C -0.021162 -0.023270 0.107652 5.092556 0.566566 -0.042827 5 C -0.023267 -0.041508 -0.023271 0.566566 4.723510 0.566624 6 C 0.107597 -0.023262 -0.021178 -0.042827 0.566624 5.092566 7 H 0.364846 -0.025868 0.005211 0.000206 0.000372 -0.007172 8 H -0.054238 0.377107 -0.054235 0.000340 -0.001126 0.000338 9 H 0.000339 -0.001125 0.000338 -0.054249 0.377103 -0.054242 10 H -0.013074 -0.001338 0.001179 -0.008932 -0.035396 0.370460 11 H -0.007159 0.000373 0.000206 0.005211 -0.025867 0.364841 12 H 0.370455 -0.035414 -0.008950 0.001181 -0.001339 -0.013068 13 H 0.005211 -0.025869 0.364845 -0.007176 0.000372 0.000207 14 H -0.008952 -0.035403 0.370455 -0.013069 -0.001338 0.001181 15 H 0.000206 0.000374 -0.007166 0.364841 -0.025872 0.005211 16 H 0.001180 -0.001338 -0.013080 0.370458 -0.035406 -0.008930 7 8 9 10 11 12 1 C 0.364846 -0.054238 0.000339 -0.013074 -0.007159 0.370455 2 C -0.025868 0.377107 -0.001125 -0.001338 0.000373 -0.035414 3 C 0.005211 -0.054235 0.000338 0.001179 0.000206 -0.008950 4 C 0.000206 0.000340 -0.054249 -0.008932 0.005211 0.001181 5 C 0.000372 -0.001126 0.377103 -0.035396 -0.025867 -0.001339 6 C -0.007172 0.000338 -0.054242 0.370460 0.364841 -0.013068 7 H 0.567487 -0.007031 0.000054 0.000857 -0.001466 -0.041536 8 H -0.007031 0.617615 -0.000314 -0.000051 0.000054 0.005752 9 H 0.000054 -0.000314 0.617688 0.005751 -0.007048 -0.000051 10 H 0.000857 -0.000051 0.005751 0.575596 -0.041544 -0.003844 11 H -0.001466 0.000054 -0.007048 -0.041544 0.567528 0.000859 12 H -0.041536 0.005752 -0.000051 -0.003844 0.000859 0.575622 13 H -0.000208 -0.007032 0.000054 -0.000008 -0.000002 -0.000053 14 H -0.000054 0.005751 -0.000051 -0.000173 -0.000008 0.005013 15 H -0.000002 0.000054 -0.007046 -0.000054 -0.000208 -0.000008 16 H -0.000008 -0.000051 0.005752 0.004995 -0.000054 -0.000173 13 14 15 16 1 C 0.005211 -0.008952 0.000206 0.001180 2 C -0.025869 -0.035403 0.000374 -0.001338 3 C 0.364845 0.370455 -0.007166 -0.013080 4 C -0.007176 -0.013069 0.364841 0.370458 5 C 0.000372 -0.001338 -0.025872 -0.035406 6 C 0.000207 0.001181 0.005211 -0.008930 7 H -0.000208 -0.000054 -0.000002 -0.000008 8 H -0.007032 0.005751 0.000054 -0.000051 9 H 0.000054 -0.000051 -0.007046 0.005752 10 H -0.000008 -0.000173 -0.000054 0.004995 11 H -0.000002 -0.000008 -0.000208 -0.000054 12 H -0.000053 0.005013 -0.000008 -0.000173 13 H 0.567498 -0.041538 -0.001467 0.000857 14 H -0.041538 0.575610 0.000859 -0.003845 15 H -0.001467 0.000859 0.567514 -0.041527 16 H 0.000857 -0.003845 -0.041527 0.575594 Mulliken charges: 1 1 C -0.338309 2 C -0.020103 3 C -0.338326 4 C -0.338327 5 C -0.020157 6 C -0.338345 7 H 0.144311 8 H 0.117069 9 H 0.117047 10 H 0.145573 11 H 0.144282 12 H 0.145553 13 H 0.144309 14 H 0.145560 15 H 0.144288 16 H 0.145575 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.048445 2 C 0.096966 3 C -0.048457 4 C -0.048464 5 C 0.096889 6 C -0.048490 Electronic spatial extent (au): = 605.6445 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0002 Y= 0.0000 Z= -0.0609 Tot= 0.0609 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.4844 YY= -35.5685 ZZ= -35.6102 XY= 0.0031 XZ= -0.0022 YZ= -0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.5967 YY= 2.3192 ZZ= 2.2775 XY= 0.0031 XZ= -0.0022 YZ= -0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0030 YYY= 0.0011 ZZZ= -1.2135 XYY= 0.0012 XXY= -0.0002 XXZ= 2.5288 XZZ= 0.0005 YZZ= -0.0002 YYZ= 1.5480 XYZ= 0.0009 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -436.2961 YYYY= -319.1210 ZZZZ= -94.8330 XXXY= 0.0219 XXXZ= -0.0153 YYYX= 0.0111 YYYZ= -0.0015 ZZZX= -0.0003 ZZZY= -0.0002 XXYY= -119.5016 XXZZ= -79.0407 YYZZ= -70.2650 XXYZ= 0.0000 YYXZ= -0.0027 ZZXY= -0.0014 N-N= 2.251308862344D+02 E-N=-9.924092340408D+02 KE= 2.321695412092D+02 1|1| IMPERIAL COLLEGE-CHWS-271|FTS|RB3LYP|6-31G(d)|C6H10|YHL211|13-Mar -2014|0||# opt=qst2 freq b3lyp/6-31g(d) geom=connectivity||Title Card Required||0,1|C,-0.8047472435,-0.1077616765,-1.76812136|C,-1.644441127 8,0.5924804804,-2.6315204998|C,-1.216463773,1.0517794582,-3.8752228734 |C,0.3462512131,2.5266208606,-3.3693716477|C,0.3782571094,2.5009749873 ,-1.9767822748|C,0.7578077135,1.3672282749,-1.2616251969|H,-1.16474852 64,-0.4002415084,-0.7850961198|H,-2.5132944305,1.0841319914,-2.1911628 764|H,-0.2270263869,3.2413396821,-1.4513630243|H,1.5214146289,0.714529 4402,-1.6764692911|H,0.7153680932,1.3759712201,-0.1755218779|H,-0.0545 624023,-0.7724902726,-2.188330851|H,-1.8892895956,1.6406776639,-4.4932 785437|H,-0.4934135714,0.462566019,-4.433123013|H,-0.008460017,3.41600 20474,-3.8838418532|H,1.0826386662,1.9502447419,-3.923212577||Version= EM64W-G09RevD.01|State=1-A|HF=-234.5430929|RMSD=6.831e-009|RMSF=1.749e -005|Dipole=0.016361,-0.0137724,-0.0107856|Quadrupole=-0.8684322,-0.57 91183,1.4475505,-2.4195017,-0.8251598,-0.7953446|PG=C01 [X(C6H10)]||@ WHAT WE HAVE LEARNED IS LIKE A HANDFUL OF EARTH; WHAT WE HAVE YET TO LEARN IS LIKE THE WHOLE WORLD. -- AVVAYIAR Job cpu time: 0 days 0 hours 6 minutes 21.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 13 15:05:03 2014. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) 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=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-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; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,18=20,30=1/3; 99//99; Structure from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\chair boat\boat qst2 opt+freq b3lyp.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.8047472435,-0.1077616765,-1.76812136 C,0,-1.6444411278,0.5924804804,-2.6315204998 C,0,-1.216463773,1.0517794582,-3.8752228734 C,0,0.3462512131,2.5266208606,-3.3693716477 C,0,0.3782571094,2.5009749873,-1.9767822748 C,0,0.7578077135,1.3672282749,-1.2616251969 H,0,-1.1647485264,-0.4002415084,-0.7850961198 H,0,-2.5132944305,1.0841319914,-2.1911628764 H,0,-0.2270263869,3.2413396821,-1.4513630243 H,0,1.5214146289,0.7145294402,-1.6764692911 H,0,0.7153680932,1.3759712201,-0.1755218779 H,0,-0.0545624023,-0.7724902726,-2.188330851 H,0,-1.8892895956,1.6406776639,-4.4932785437 H,0,-0.4934135714,0.462566019,-4.433123013 H,0,-0.008460017,3.4160020474,-3.8838418532 H,0,1.0826386662,1.9502447419,-3.923212577 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3932 calculate D2E/DX2 analytically ! ! R2 R(1,6) 2.2076 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.087 calculate D2E/DX2 analytically ! ! R4 R(1,12) 1.0868 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3932 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0911 calculate D2E/DX2 analytically ! ! R7 R(3,4) 2.2075 calculate D2E/DX2 analytically ! ! R8 R(3,13) 1.087 calculate D2E/DX2 analytically ! ! R9 R(3,14) 1.0868 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3932 calculate D2E/DX2 analytically ! ! R11 R(4,15) 1.087 calculate D2E/DX2 analytically ! ! R12 R(4,16) 1.0868 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3932 calculate D2E/DX2 analytically ! ! R14 R(5,9) 1.0911 calculate D2E/DX2 analytically ! ! R15 R(6,10) 1.0868 calculate D2E/DX2 analytically ! ! R16 R(6,11) 1.087 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 103.4721 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.7428 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 118.936 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 101.9296 calculate D2E/DX2 analytically ! ! A5 A(6,1,12) 90.5038 calculate D2E/DX2 analytically ! ! A6 A(7,1,12) 114.4375 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 122.2629 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 117.1495 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 117.152 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 103.4832 calculate D2E/DX2 analytically ! ! A11 A(2,3,13) 119.7401 calculate D2E/DX2 analytically ! ! A12 A(2,3,14) 118.9399 calculate D2E/DX2 analytically ! ! A13 A(4,3,13) 101.9186 calculate D2E/DX2 analytically ! ! A14 A(4,3,14) 90.5084 calculate D2E/DX2 analytically ! ! A15 A(13,3,14) 114.4339 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 103.4746 calculate D2E/DX2 analytically ! ! A17 A(3,4,15) 101.9574 calculate D2E/DX2 analytically ! ! A18 A(3,4,16) 90.4905 calculate D2E/DX2 analytically ! ! A19 A(5,4,15) 119.7134 calculate D2E/DX2 analytically ! ! A20 A(5,4,16) 118.9497 calculate D2E/DX2 analytically ! ! A21 A(15,4,16) 114.446 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 122.3 calculate D2E/DX2 analytically ! ! A23 A(4,5,9) 117.1352 calculate D2E/DX2 analytically ! ! A24 A(6,5,9) 117.1373 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 103.4806 calculate D2E/DX2 analytically ! ! A26 A(1,6,10) 90.4856 calculate D2E/DX2 analytically ! ! A27 A(1,6,11) 101.9457 calculate D2E/DX2 analytically ! ! A28 A(5,6,10) 118.9601 calculate D2E/DX2 analytically ! ! A29 A(5,6,11) 119.7188 calculate D2E/DX2 analytically ! ! A30 A(10,6,11) 114.4349 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 64.2511 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -94.2186 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 176.6897 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 18.2199 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,3) -33.9573 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,8) 167.573 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -0.0412 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) -120.0392 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) 124.834 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) -124.9324 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,10) 115.0696 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,11) -0.0572 calculate D2E/DX2 analytically ! ! D13 D(12,1,6,5) 119.9355 calculate D2E/DX2 analytically ! ! D14 D(12,1,6,10) -0.0624 calculate D2E/DX2 analytically ! ! D15 D(12,1,6,11) -115.1893 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -64.2423 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,13) -176.6737 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,14) 33.9794 calculate D2E/DX2 analytically ! ! D19 D(8,2,3,4) 94.2269 calculate D2E/DX2 analytically ! ! D20 D(8,2,3,13) -18.2045 calculate D2E/DX2 analytically ! ! D21 D(8,2,3,14) -167.5513 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,5) 0.0142 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,15) -124.8575 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,16) 120.0018 calculate D2E/DX2 analytically ! ! D25 D(13,3,4,5) 124.9022 calculate D2E/DX2 analytically ! ! D26 D(13,3,4,15) 0.0305 calculate D2E/DX2 analytically ! ! D27 D(13,3,4,16) -115.1102 calculate D2E/DX2 analytically ! ! D28 D(14,3,4,5) -119.9695 calculate D2E/DX2 analytically ! ! D29 D(14,3,4,15) 115.1588 calculate D2E/DX2 analytically ! ! D30 D(14,3,4,16) 0.0181 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) 64.2031 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,9) -94.2871 calculate D2E/DX2 analytically ! ! D33 D(15,4,5,6) 176.6637 calculate D2E/DX2 analytically ! ! D34 D(15,4,5,9) 18.1734 calculate D2E/DX2 analytically ! ! D35 D(16,4,5,6) -33.9954 calculate D2E/DX2 analytically ! ! D36 D(16,4,5,9) 167.5143 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,1) -64.1917 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,10) 34.0079 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,11) -176.6446 calculate D2E/DX2 analytically ! ! D40 D(9,5,6,1) 94.2981 calculate D2E/DX2 analytically ! ! D41 D(9,5,6,10) -167.5022 calculate D2E/DX2 analytically ! ! D42 D(9,5,6,11) -18.1548 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 -0.804747 -0.107762 -1.768121 2 6 0 -1.644441 0.592480 -2.631520 3 6 0 -1.216464 1.051779 -3.875223 4 6 0 0.346251 2.526621 -3.369372 5 6 0 0.378257 2.500975 -1.976782 6 6 0 0.757808 1.367228 -1.261625 7 1 0 -1.164749 -0.400242 -0.785096 8 1 0 -2.513294 1.084132 -2.191163 9 1 0 -0.227026 3.241340 -1.451363 10 1 0 1.521415 0.714529 -1.676469 11 1 0 0.715368 1.375971 -0.175522 12 1 0 -0.054562 -0.772490 -2.188331 13 1 0 -1.889290 1.640678 -4.493279 14 1 0 -0.493414 0.462566 -4.433123 15 1 0 -0.008460 3.416002 -3.883842 16 1 0 1.082639 1.950245 -3.923213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393156 0.000000 3 C 2.440066 1.393168 0.000000 4 C 3.290710 2.871964 2.207515 0.000000 5 C 2.872028 2.856981 2.871825 1.393193 0.000000 6 C 2.207648 2.871872 3.290615 2.440526 1.393158 7 H 1.086961 2.150555 3.414663 4.186660 3.495431 8 H 2.125725 1.091120 2.125764 3.412616 3.227146 9 H 3.413294 3.227738 3.412954 2.125612 1.091134 10 H 2.468925 3.309027 3.527638 2.744194 2.142052 11 H 2.654918 3.494923 4.186271 3.414809 2.150306 12 H 1.086838 2.141793 2.742914 3.526988 3.308725 13 H 3.414638 2.150537 1.086963 2.654375 3.494944 14 H 2.743071 2.141848 1.086843 2.469195 3.308856 15 H 4.186557 3.495285 2.654976 1.086968 2.150279 16 H 3.527327 3.308921 2.468889 1.086837 2.141973 6 7 8 9 10 6 C 0.000000 7 H 2.654666 0.000000 8 H 3.412374 2.449278 0.000000 9 H 2.125604 3.818946 3.229221 0.000000 10 H 1.086833 3.041831 4.084164 3.080988 0.000000 11 H 1.086967 2.657320 3.817360 2.448566 1.827583 12 H 2.469236 1.827608 3.080977 4.084568 2.226417 13 H 4.186345 4.294290 2.449257 3.818179 4.519410 14 H 3.527374 3.808310 3.081014 4.084536 3.423764 15 H 3.414771 5.050044 3.817981 2.448516 3.809326 16 H 2.743988 4.519216 4.084224 3.080940 2.601417 11 12 13 14 15 11 H 0.000000 12 H 3.043038 0.000000 13 H 5.049488 3.808200 0.000000 14 H 4.519140 2.599432 1.827576 0.000000 15 H 4.293867 4.518888 2.657200 3.042971 0.000000 16 H 3.809181 3.422912 3.041901 2.226463 1.827701 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 1.104265 1.219717 -0.177170 2 6 0 1.428428 -0.000364 0.412070 3 6 0 1.103436 -1.220349 -0.176940 4 6 0 -1.104079 -1.219953 -0.177160 5 6 0 -1.428553 0.000361 0.411514 6 6 0 -1.103384 1.220572 -0.176906 7 1 0 1.329372 2.146819 0.343687 8 1 0 1.614008 -0.000299 1.487292 9 1 0 -1.615214 0.000289 1.486564 10 1 0 -1.112694 1.301251 -1.260700 11 1 0 -1.327948 2.147279 0.344903 12 1 0 1.113722 1.299208 -1.261056 13 1 0 1.327699 -2.147470 0.344251 14 1 0 1.113173 -1.300224 -1.260800 15 1 0 -1.329500 -2.146587 0.344408 16 1 0 -1.113290 -1.300166 -1.260994 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4420676 3.5656875 2.2797586 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.1308862344 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.98D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\chair boat\boat qst2 opt+freq b3lyp.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=19626819. 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(RB3LYP) = -234.543092949 A.U. after 1 cycles NFock= 1 Conv=0.24D-08 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19573683. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.11D+02 8.42D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.35D+01 7.97D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.14D-01 7.95D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.19D-04 2.93D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 7.78D-08 6.29D-05. 22 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 4.12D-11 1.78D-06. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 2.09D-14 4.16D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 265 with 51 vectors. Isotropic polarizability for W= 0.000000 69.68 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -10.18443 -10.18442 -10.18442 -10.18441 -10.17266 Alpha occ. eigenvalues -- -10.17263 -0.79547 -0.75761 -0.68434 -0.63891 Alpha occ. eigenvalues -- -0.56257 -0.52548 -0.47614 -0.44917 -0.43519 Alpha occ. eigenvalues -- -0.39890 -0.37908 -0.36750 -0.35439 -0.34036 Alpha occ. eigenvalues -- -0.33400 -0.22852 -0.21285 Alpha virt. eigenvalues -- 0.00188 0.00823 0.09662 0.11580 0.12930 Alpha virt. eigenvalues -- 0.13489 0.14030 0.17730 0.18743 0.19103 Alpha virt. eigenvalues -- 0.19577 0.23226 0.23467 0.26880 0.32851 Alpha virt. eigenvalues -- 0.36265 0.40855 0.48510 0.49953 0.54633 Alpha virt. eigenvalues -- 0.55115 0.55843 0.58263 0.60930 0.62008 Alpha virt. eigenvalues -- 0.64530 0.64808 0.67147 0.70478 0.72794 Alpha virt. eigenvalues -- 0.78210 0.79576 0.83973 0.85411 0.87107 Alpha virt. eigenvalues -- 0.87694 0.88173 0.89986 0.91140 0.92633 Alpha virt. eigenvalues -- 0.94171 0.95473 0.98043 1.01406 1.09264 Alpha virt. eigenvalues -- 1.13646 1.21510 1.21879 1.27798 1.42532 Alpha virt. eigenvalues -- 1.53010 1.53084 1.53249 1.60679 1.64517 Alpha virt. eigenvalues -- 1.73586 1.78220 1.81226 1.86672 1.89366 Alpha virt. eigenvalues -- 1.96339 2.01932 2.05444 2.05831 2.06351 Alpha virt. eigenvalues -- 2.07072 2.13672 2.17991 2.25904 2.26006 Alpha virt. eigenvalues -- 2.30125 2.31348 2.35470 2.50930 2.51921 Alpha virt. eigenvalues -- 2.56662 2.58134 2.76029 2.81152 2.85119 Alpha virt. eigenvalues -- 2.89351 4.11770 4.27090 4.29062 4.38714 Alpha virt. eigenvalues -- 4.42737 4.53571 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092536 0.566601 -0.042810 -0.021162 -0.023267 0.107597 2 C 0.566601 4.723485 0.566557 -0.023270 -0.041508 -0.023262 3 C -0.042810 0.566557 5.092574 0.107652 -0.023271 -0.021178 4 C -0.021162 -0.023270 0.107652 5.092556 0.566566 -0.042827 5 C -0.023267 -0.041508 -0.023271 0.566566 4.723510 0.566624 6 C 0.107597 -0.023262 -0.021178 -0.042827 0.566624 5.092566 7 H 0.364846 -0.025868 0.005211 0.000206 0.000372 -0.007172 8 H -0.054238 0.377107 -0.054235 0.000340 -0.001126 0.000338 9 H 0.000339 -0.001125 0.000338 -0.054249 0.377103 -0.054242 10 H -0.013074 -0.001338 0.001179 -0.008932 -0.035396 0.370460 11 H -0.007159 0.000373 0.000206 0.005211 -0.025867 0.364841 12 H 0.370455 -0.035414 -0.008950 0.001181 -0.001339 -0.013068 13 H 0.005211 -0.025869 0.364845 -0.007176 0.000372 0.000207 14 H -0.008951 -0.035403 0.370455 -0.013069 -0.001338 0.001181 15 H 0.000206 0.000374 -0.007166 0.364841 -0.025872 0.005211 16 H 0.001180 -0.001338 -0.013080 0.370458 -0.035406 -0.008930 7 8 9 10 11 12 1 C 0.364846 -0.054238 0.000339 -0.013074 -0.007159 0.370455 2 C -0.025868 0.377107 -0.001125 -0.001338 0.000373 -0.035414 3 C 0.005211 -0.054235 0.000338 0.001179 0.000206 -0.008950 4 C 0.000206 0.000340 -0.054249 -0.008932 0.005211 0.001181 5 C 0.000372 -0.001126 0.377103 -0.035396 -0.025867 -0.001339 6 C -0.007172 0.000338 -0.054242 0.370460 0.364841 -0.013068 7 H 0.567487 -0.007031 0.000054 0.000857 -0.001466 -0.041536 8 H -0.007031 0.617615 -0.000314 -0.000051 0.000054 0.005752 9 H 0.000054 -0.000314 0.617688 0.005751 -0.007048 -0.000051 10 H 0.000857 -0.000051 0.005751 0.575596 -0.041544 -0.003844 11 H -0.001466 0.000054 -0.007048 -0.041544 0.567528 0.000859 12 H -0.041536 0.005752 -0.000051 -0.003844 0.000859 0.575622 13 H -0.000208 -0.007032 0.000054 -0.000008 -0.000002 -0.000053 14 H -0.000054 0.005751 -0.000051 -0.000173 -0.000008 0.005013 15 H -0.000002 0.000054 -0.007046 -0.000054 -0.000208 -0.000008 16 H -0.000008 -0.000051 0.005752 0.004995 -0.000054 -0.000173 13 14 15 16 1 C 0.005211 -0.008951 0.000206 0.001180 2 C -0.025869 -0.035403 0.000374 -0.001338 3 C 0.364845 0.370455 -0.007166 -0.013080 4 C -0.007176 -0.013069 0.364841 0.370458 5 C 0.000372 -0.001338 -0.025872 -0.035406 6 C 0.000207 0.001181 0.005211 -0.008930 7 H -0.000208 -0.000054 -0.000002 -0.000008 8 H -0.007032 0.005751 0.000054 -0.000051 9 H 0.000054 -0.000051 -0.007046 0.005752 10 H -0.000008 -0.000173 -0.000054 0.004995 11 H -0.000002 -0.000008 -0.000208 -0.000054 12 H -0.000053 0.005013 -0.000008 -0.000173 13 H 0.567498 -0.041538 -0.001467 0.000857 14 H -0.041538 0.575610 0.000859 -0.003845 15 H -0.001467 0.000859 0.567514 -0.041527 16 H 0.000857 -0.003845 -0.041527 0.575594 Mulliken charges: 1 1 C -0.338309 2 C -0.020103 3 C -0.338326 4 C -0.338327 5 C -0.020157 6 C -0.338345 7 H 0.144311 8 H 0.117069 9 H 0.117047 10 H 0.145573 11 H 0.144282 12 H 0.145553 13 H 0.144309 14 H 0.145561 15 H 0.144288 16 H 0.145575 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.048445 2 C 0.096966 3 C -0.048457 4 C -0.048464 5 C 0.096890 6 C -0.048490 APT charges: 1 1 C 0.081395 2 C -0.121933 3 C 0.081325 4 C 0.081290 5 C -0.121747 6 C 0.081175 7 H -0.008516 8 H 0.004169 9 H 0.004071 10 H -0.013866 11 H -0.008566 12 H -0.013907 13 H -0.008534 14 H -0.013903 15 H -0.008572 16 H -0.013879 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.058972 2 C -0.117764 3 C 0.058888 4 C 0.058838 5 C -0.117676 6 C 0.058742 Electronic spatial extent (au): = 605.6445 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0002 Y= 0.0000 Z= -0.0609 Tot= 0.0609 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.4844 YY= -35.5685 ZZ= -35.6102 XY= 0.0031 XZ= -0.0022 YZ= -0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.5967 YY= 2.3192 ZZ= 2.2775 XY= 0.0031 XZ= -0.0022 YZ= -0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0030 YYY= 0.0011 ZZZ= -1.2135 XYY= 0.0012 XXY= -0.0002 XXZ= 2.5288 XZZ= 0.0005 YZZ= -0.0002 YYZ= 1.5480 XYZ= 0.0009 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -436.2961 YYYY= -319.1209 ZZZZ= -94.8330 XXXY= 0.0219 XXXZ= -0.0153 YYYX= 0.0111 YYYZ= -0.0015 ZZZX= -0.0003 ZZZY= -0.0002 XXYY= -119.5016 XXZZ= -79.0407 YYZZ= -70.2650 XXYZ= 0.0000 YYXZ= -0.0027 ZZXY= -0.0014 N-N= 2.251308862344D+02 E-N=-9.924092368418D+02 KE= 2.321695421636D+02 Exact polarizability: 72.824 0.005 80.979 -0.005 -0.001 55.247 Approx polarizability: 124.934 0.010 140.215 -0.005 -0.004 81.668 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 --- -529.8474 -9.8977 -0.0003 0.0009 0.0010 15.4645 Low frequencies --- 17.6054 135.5752 261.5364 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 4.5655452 1.2062645 0.5200911 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 -- -529.8474 135.5178 261.5364 Red. masses -- 9.1606 2.2444 6.7693 Frc consts -- 1.5152 0.0243 0.2728 IR Inten -- 0.3396 0.0000 0.2876 Atom AN X Y Z X Y Z X Y Z 1 6 0.43 -0.03 0.01 0.01 0.04 0.16 0.35 0.01 -0.01 2 6 0.00 0.06 0.00 0.00 -0.04 0.00 0.14 0.00 0.03 3 6 -0.43 -0.03 -0.01 -0.01 0.04 -0.16 0.35 -0.01 -0.01 4 6 0.43 -0.03 -0.01 -0.01 -0.04 0.16 -0.35 -0.01 -0.01 5 6 0.00 0.06 0.00 0.00 0.04 0.00 -0.14 0.00 0.03 6 6 -0.43 -0.03 0.01 0.01 -0.04 -0.16 -0.35 0.01 -0.01 7 1 0.20 0.01 0.02 -0.04 -0.04 0.33 0.28 0.02 -0.01 8 1 0.00 0.02 0.00 0.00 -0.19 0.00 0.20 0.00 0.01 9 1 0.00 0.02 0.00 0.00 0.19 0.00 -0.20 0.00 0.01 10 1 0.15 -0.03 0.02 0.11 -0.22 -0.17 -0.14 -0.02 -0.01 11 1 -0.20 0.01 0.02 -0.04 0.04 -0.33 -0.28 0.02 -0.01 12 1 -0.15 -0.03 0.02 0.11 0.22 0.17 0.14 -0.02 -0.01 13 1 -0.20 0.01 -0.02 0.04 -0.04 -0.33 0.28 -0.02 -0.01 14 1 0.15 -0.04 -0.02 -0.11 0.22 -0.17 0.14 0.02 -0.01 15 1 0.20 0.01 -0.02 0.04 0.04 0.33 -0.28 -0.02 -0.01 16 1 -0.15 -0.03 -0.02 -0.11 -0.22 0.17 -0.14 0.02 -0.01 4 5 6 A A A Frequencies -- 339.1071 384.5594 401.5934 Red. masses -- 4.4901 2.0930 1.7264 Frc consts -- 0.3042 0.1824 0.1640 IR Inten -- 0.0000 6.2185 2.0511 Atom AN X Y Z X Y Z X Y Z 1 6 0.21 0.16 -0.05 -0.07 0.00 0.09 0.02 0.09 0.03 2 6 0.00 0.13 0.00 0.15 0.00 -0.01 -0.04 0.00 -0.11 3 6 -0.21 0.16 0.05 -0.07 0.00 0.09 0.02 -0.09 0.03 4 6 -0.21 -0.16 -0.05 -0.07 0.00 -0.09 0.01 0.09 -0.03 5 6 0.00 -0.13 0.00 0.15 0.00 0.01 -0.02 0.00 0.13 6 6 0.21 -0.16 0.05 -0.07 0.00 -0.09 0.01 -0.09 -0.03 7 1 0.24 0.15 -0.04 -0.02 0.00 0.08 -0.03 -0.04 0.27 8 1 0.00 0.17 0.00 0.53 0.00 -0.07 -0.14 0.00 -0.09 9 1 0.00 -0.17 0.00 0.53 0.00 0.07 -0.08 0.00 0.11 10 1 0.21 -0.16 0.05 -0.25 -0.05 -0.09 0.07 -0.38 -0.05 11 1 0.24 -0.15 0.04 -0.02 0.00 -0.08 -0.02 0.04 -0.28 12 1 0.21 0.16 -0.05 -0.25 0.05 0.09 0.09 0.36 0.05 13 1 -0.24 0.15 0.04 -0.02 0.00 0.08 -0.02 0.04 0.27 14 1 -0.21 0.16 0.05 -0.25 -0.05 0.09 0.09 -0.36 0.05 15 1 -0.24 -0.15 -0.04 -0.02 0.00 -0.08 -0.02 -0.04 -0.28 16 1 -0.21 -0.16 -0.05 -0.25 0.05 -0.09 0.07 0.38 -0.05 7 8 9 A A A Frequencies -- 403.7828 436.9839 747.2659 Red. masses -- 2.0910 1.8395 1.4065 Frc consts -- 0.2009 0.2070 0.4628 IR Inten -- 0.1580 0.0644 0.0132 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.05 0.05 0.03 0.09 0.02 0.00 -0.03 -0.01 2 6 0.15 0.00 -0.12 -0.11 0.00 -0.08 0.13 0.00 0.00 3 6 -0.04 -0.05 0.05 0.03 -0.09 0.02 0.00 0.03 -0.01 4 6 0.04 -0.04 0.05 -0.03 -0.09 0.02 0.00 0.03 -0.01 5 6 -0.16 0.00 -0.11 0.11 0.00 -0.08 -0.13 0.00 0.00 6 6 0.04 0.04 0.05 -0.03 0.09 0.02 0.00 -0.03 -0.01 7 1 0.07 -0.02 0.14 -0.01 -0.03 0.25 -0.38 -0.02 0.13 8 1 0.48 0.00 -0.18 -0.30 0.00 -0.05 -0.23 0.00 0.06 9 1 -0.49 0.00 -0.16 0.30 0.00 -0.05 0.23 0.00 0.06 10 1 0.18 0.17 0.06 -0.11 0.32 0.04 -0.22 0.08 -0.01 11 1 -0.07 -0.02 0.10 0.01 -0.03 0.25 0.38 -0.02 0.13 12 1 -0.17 0.22 0.06 0.11 0.33 0.04 0.22 0.08 -0.01 13 1 0.07 0.02 0.14 -0.01 0.03 0.25 -0.38 0.02 0.13 14 1 -0.17 -0.22 0.06 0.11 -0.33 0.04 0.22 -0.08 -0.01 15 1 -0.07 0.02 0.10 0.01 0.03 0.25 0.38 0.02 0.13 16 1 0.18 -0.17 0.06 -0.11 -0.32 0.04 -0.22 -0.08 -0.01 10 11 12 A A A Frequencies -- 769.2310 782.9642 831.3333 Red. masses -- 1.4508 1.1062 1.0963 Frc consts -- 0.5058 0.3995 0.4464 IR Inten -- 39.4740 1.7045 23.2734 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 -0.02 -0.02 0.01 0.04 0.00 -0.03 0.02 2 6 0.13 0.00 -0.01 0.00 0.01 0.00 0.00 0.05 0.00 3 6 -0.03 0.03 -0.02 0.02 0.01 -0.04 0.00 -0.03 -0.02 4 6 -0.03 -0.03 0.02 -0.02 0.01 -0.04 0.00 -0.03 -0.02 5 6 0.13 0.00 0.01 0.00 0.01 0.00 0.00 0.05 0.00 6 6 -0.03 0.03 0.02 0.02 0.01 0.04 0.00 -0.03 0.02 7 1 -0.39 0.01 0.06 0.28 0.07 -0.19 -0.38 0.06 0.02 8 1 -0.35 0.00 0.08 0.00 -0.06 0.00 0.00 0.07 0.00 9 1 -0.35 0.00 -0.08 0.00 -0.05 0.00 0.00 0.07 0.00 10 1 0.14 -0.03 0.02 0.30 -0.19 0.03 0.31 -0.05 0.02 11 1 -0.39 -0.01 -0.06 -0.28 0.07 -0.19 0.38 0.06 0.02 12 1 0.14 0.03 -0.02 -0.30 -0.19 0.03 -0.30 -0.05 0.02 13 1 -0.39 -0.01 0.06 -0.28 0.07 0.19 0.38 0.06 -0.02 14 1 0.14 -0.03 -0.02 0.30 -0.19 -0.03 0.30 -0.05 -0.02 15 1 -0.39 0.01 -0.06 0.28 0.07 0.19 -0.38 0.06 -0.02 16 1 0.14 0.03 0.02 -0.30 -0.19 -0.03 -0.30 -0.05 -0.02 13 14 15 A A A Frequencies -- 864.6071 960.5360 981.5496 Red. masses -- 1.1880 1.0641 1.2346 Frc consts -- 0.5232 0.5784 0.7008 IR Inten -- 0.0003 0.0000 2.4308 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.06 0.01 0.01 0.03 -0.04 0.02 0.01 2 6 0.00 0.00 0.00 0.00 0.01 0.00 0.08 0.00 -0.01 3 6 0.00 -0.02 0.06 -0.01 0.01 -0.03 -0.04 -0.02 0.01 4 6 0.00 0.03 -0.06 -0.01 -0.01 0.03 0.04 -0.02 0.01 5 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.08 0.00 -0.01 6 6 0.00 0.02 0.06 0.01 -0.01 -0.03 0.04 0.02 0.01 7 1 -0.30 -0.08 0.17 -0.20 0.17 -0.17 0.35 -0.02 -0.07 8 1 0.00 0.11 0.00 0.00 -0.22 0.00 -0.27 0.00 0.06 9 1 0.00 -0.11 0.00 0.00 0.22 0.00 0.27 0.00 0.06 10 1 0.29 -0.16 0.04 0.22 0.28 -0.01 -0.28 -0.02 0.00 11 1 -0.30 0.08 -0.17 -0.20 -0.17 0.17 -0.35 -0.02 -0.07 12 1 0.30 0.16 -0.05 0.22 -0.28 0.01 0.28 -0.02 0.00 13 1 0.30 -0.08 -0.17 0.20 0.17 0.17 0.35 0.02 -0.07 14 1 -0.30 0.16 0.04 -0.22 -0.28 -0.01 0.28 0.02 0.00 15 1 0.30 0.08 0.17 0.20 -0.17 -0.16 -0.35 0.02 -0.07 16 1 -0.29 -0.16 -0.04 -0.22 0.28 0.01 -0.28 0.02 -0.01 16 17 18 A A A Frequencies -- 989.2136 1012.7413 1019.7191 Red. masses -- 1.0832 1.3883 1.2414 Frc consts -- 0.6245 0.8390 0.7606 IR Inten -- 0.0928 0.2365 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.03 0.07 0.04 -0.01 -0.07 0.01 0.00 2 6 0.00 0.00 0.00 -0.05 0.00 0.04 0.00 0.01 0.00 3 6 -0.01 0.02 -0.03 0.07 -0.04 -0.01 0.07 0.01 0.00 4 6 0.01 0.02 -0.03 0.07 0.04 0.01 0.07 -0.01 0.00 5 6 0.00 0.00 0.00 -0.05 0.00 -0.04 0.00 -0.01 0.00 6 6 -0.01 0.02 0.03 0.07 -0.04 0.01 -0.07 -0.01 0.00 7 1 -0.16 0.17 -0.16 -0.37 0.15 -0.03 0.33 -0.07 -0.03 8 1 0.00 -0.27 0.00 0.20 0.00 -0.01 0.00 0.01 0.00 9 1 0.00 -0.27 0.00 0.20 0.00 0.01 0.00 -0.01 0.00 10 1 -0.24 -0.27 0.01 -0.25 -0.01 0.01 0.36 0.01 0.01 11 1 0.16 0.17 -0.16 -0.37 -0.15 0.03 0.33 0.07 0.03 12 1 0.24 -0.27 0.01 -0.25 0.01 -0.01 0.36 -0.01 -0.01 13 1 0.16 0.17 0.16 -0.37 -0.15 -0.03 -0.33 -0.07 0.03 14 1 -0.24 -0.27 -0.01 -0.25 -0.01 -0.01 -0.36 -0.01 0.01 15 1 -0.16 0.17 0.16 -0.37 0.15 0.03 -0.33 0.07 -0.03 16 1 0.24 -0.27 -0.01 -0.25 0.01 0.01 -0.36 0.01 -0.01 19 20 21 A A A Frequencies -- 1037.3901 1040.7391 1080.0119 Red. masses -- 1.4370 1.4123 1.3463 Frc consts -- 0.9111 0.9013 0.9253 IR Inten -- 0.1799 42.6818 0.0352 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.09 -0.02 0.01 -0.08 -0.03 -0.01 0.08 -0.01 2 6 -0.05 0.00 0.00 -0.06 0.00 0.01 -0.03 0.00 0.05 3 6 -0.01 0.09 -0.02 0.01 0.08 -0.03 -0.01 -0.08 -0.01 4 6 0.01 0.09 -0.02 0.01 -0.08 0.03 0.01 -0.08 -0.01 5 6 0.05 0.00 0.00 -0.06 0.00 -0.01 0.03 0.00 0.05 6 6 0.01 -0.09 -0.02 0.01 0.08 0.03 0.01 0.08 -0.01 7 1 0.11 -0.25 0.21 -0.13 -0.18 0.20 -0.13 0.16 -0.10 8 1 0.34 0.00 -0.07 0.44 0.00 -0.09 0.42 0.00 -0.03 9 1 -0.34 0.00 -0.07 0.45 0.00 0.09 -0.43 0.00 -0.03 10 1 -0.23 0.08 0.00 0.20 -0.07 0.01 -0.32 -0.03 -0.03 11 1 -0.11 -0.25 0.21 -0.13 0.18 -0.20 0.13 0.16 -0.10 12 1 0.24 0.08 0.00 0.20 0.07 -0.01 0.31 -0.03 -0.03 13 1 0.11 0.25 0.21 -0.13 0.18 0.20 -0.13 -0.16 -0.10 14 1 0.24 -0.08 0.00 0.20 -0.07 -0.01 0.31 0.03 -0.03 15 1 -0.11 0.25 0.21 -0.13 -0.18 -0.20 0.13 -0.16 -0.10 16 1 -0.23 -0.08 0.00 0.20 0.07 0.01 -0.32 0.03 -0.03 22 23 24 A A A Frequencies -- 1081.1112 1284.8858 1286.7249 Red. masses -- 1.3324 1.3792 2.1734 Frc consts -- 0.9175 1.3415 2.1201 IR Inten -- 7.1816 0.8598 0.2324 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.08 0.00 -0.01 -0.04 0.05 0.03 -0.04 0.09 2 6 0.00 0.00 -0.01 0.00 0.09 0.00 -0.05 0.00 -0.17 3 6 0.04 0.08 0.00 0.01 -0.04 -0.05 0.03 0.03 0.09 4 6 0.04 -0.08 0.00 -0.01 -0.04 -0.05 0.03 -0.04 -0.09 5 6 0.00 0.00 0.01 0.00 0.09 0.00 -0.05 0.00 0.17 6 6 0.04 0.08 0.00 0.01 -0.04 0.05 0.03 0.04 -0.09 7 1 0.06 -0.18 0.16 0.06 -0.07 0.06 -0.12 0.02 0.02 8 1 -0.29 0.00 0.04 0.00 0.56 0.00 -0.06 0.00 -0.18 9 1 -0.28 0.00 -0.03 0.00 0.55 0.00 -0.06 0.00 0.18 10 1 -0.36 -0.09 -0.02 -0.17 -0.21 0.04 0.04 0.43 -0.07 11 1 0.06 0.17 -0.16 -0.06 -0.07 0.06 -0.12 -0.02 -0.02 12 1 -0.37 0.09 0.02 0.17 -0.21 0.04 0.04 -0.42 0.07 13 1 0.06 0.18 0.16 -0.06 -0.07 -0.06 -0.12 -0.02 0.02 14 1 -0.37 -0.09 0.02 -0.18 -0.21 -0.05 0.04 0.42 0.06 15 1 0.06 -0.17 -0.16 0.06 -0.07 -0.06 -0.12 0.02 -0.02 16 1 -0.36 0.09 -0.02 0.17 -0.20 -0.04 0.05 -0.44 -0.07 25 26 27 A A A Frequencies -- 1293.9628 1305.3303 1447.7322 Red. masses -- 2.0206 1.2584 1.3205 Frc consts -- 1.9933 1.2633 1.6307 IR Inten -- 0.5702 0.0000 4.0124 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 -0.09 0.02 -0.03 0.05 -0.01 -0.01 -0.03 2 6 0.04 0.00 0.17 0.00 0.05 0.00 0.00 0.11 0.00 3 6 -0.02 -0.03 -0.09 -0.02 -0.03 -0.05 0.01 -0.01 0.03 4 6 0.02 -0.02 -0.09 -0.02 0.04 0.05 -0.01 -0.01 0.03 5 6 -0.04 0.00 0.16 0.00 -0.05 0.00 0.00 0.11 0.00 6 6 0.02 0.02 -0.09 0.02 0.04 -0.05 0.01 -0.01 -0.03 7 1 0.09 -0.04 0.01 -0.01 -0.03 0.05 0.06 -0.20 0.27 8 1 0.04 0.00 0.18 0.00 0.63 0.00 0.00 -0.41 0.00 9 1 -0.03 0.00 0.17 0.00 -0.64 0.00 0.00 -0.40 0.00 10 1 0.16 0.41 -0.06 0.04 0.19 -0.05 0.02 -0.20 -0.03 11 1 -0.09 -0.04 0.01 -0.01 0.03 -0.05 -0.06 -0.20 0.27 12 1 -0.16 0.42 -0.06 0.04 -0.19 0.05 -0.02 -0.20 -0.03 13 1 0.09 0.04 0.01 0.01 -0.03 -0.05 -0.06 -0.20 -0.27 14 1 -0.16 -0.42 -0.06 -0.03 -0.19 -0.05 0.02 -0.20 0.03 15 1 -0.09 0.04 0.02 0.01 0.03 0.05 0.06 -0.20 -0.27 16 1 0.16 -0.41 -0.06 -0.04 0.19 0.05 -0.02 -0.20 0.03 28 29 30 A A A Frequencies -- 1460.1197 1542.4958 1556.6903 Red. masses -- 1.1878 1.3409 1.2927 Frc consts -- 1.4921 1.8798 1.8456 IR Inten -- 0.0001 0.3382 5.4637 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.02 0.01 -0.07 0.04 0.01 -0.06 0.04 2 6 0.00 -0.08 0.00 -0.02 0.00 -0.04 -0.02 0.00 -0.03 3 6 0.01 -0.01 -0.02 0.01 0.07 0.04 0.01 0.06 0.04 4 6 0.01 0.01 0.02 0.01 -0.07 -0.04 -0.01 0.06 0.04 5 6 0.00 0.08 0.00 -0.02 0.00 0.04 0.02 0.00 -0.03 6 6 -0.01 0.01 -0.02 0.01 0.07 -0.04 -0.01 -0.06 0.04 7 1 -0.03 0.19 -0.31 -0.03 0.16 -0.34 -0.02 0.16 -0.33 8 1 0.00 0.24 0.00 0.00 0.00 -0.05 0.00 0.00 -0.04 9 1 0.00 -0.24 0.00 0.00 0.00 0.05 0.00 0.00 -0.04 10 1 0.05 -0.28 -0.03 0.05 -0.31 -0.07 -0.07 0.31 0.06 11 1 -0.03 -0.20 0.31 -0.03 -0.16 0.34 0.02 0.16 -0.33 12 1 0.05 0.28 0.03 0.05 0.31 0.07 0.07 0.31 0.06 13 1 0.03 0.19 0.31 -0.03 -0.16 -0.33 -0.02 -0.16 -0.33 14 1 -0.05 0.28 -0.03 0.05 -0.31 0.07 0.07 -0.31 0.06 15 1 0.03 -0.20 -0.31 -0.03 0.16 0.34 0.02 -0.15 -0.33 16 1 -0.05 -0.28 0.03 0.05 0.31 -0.07 -0.07 -0.31 0.06 31 32 33 A A A Frequencies -- 1575.2804 1639.4311 3135.0634 Red. masses -- 1.8811 3.4737 1.0844 Frc consts -- 2.7503 5.5008 6.2793 IR Inten -- 0.2018 0.0000 8.6246 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.09 0.03 -0.02 0.14 -0.04 0.00 -0.01 0.00 2 6 0.00 0.14 0.00 0.00 -0.26 0.00 0.01 0.00 0.06 3 6 0.01 -0.09 -0.03 0.02 0.14 0.04 0.00 0.01 0.00 4 6 -0.01 -0.09 -0.03 0.02 -0.14 -0.04 0.00 -0.01 0.00 5 6 0.00 0.14 0.00 0.00 0.26 0.00 0.01 0.00 -0.06 6 6 0.01 -0.09 0.03 -0.02 -0.14 0.04 0.00 0.01 0.00 7 1 0.05 0.05 -0.26 -0.01 0.01 0.20 0.02 0.10 0.06 8 1 0.00 -0.27 0.00 0.00 0.35 0.00 -0.12 0.00 -0.65 9 1 0.00 -0.27 0.00 0.00 -0.35 0.00 -0.12 0.00 0.69 10 1 -0.09 0.33 0.06 -0.02 0.29 0.09 0.00 0.00 0.03 11 1 -0.05 0.05 -0.26 -0.01 -0.01 -0.20 0.02 -0.10 -0.06 12 1 0.09 0.33 0.06 -0.02 -0.29 -0.09 0.00 0.00 -0.03 13 1 -0.05 0.05 0.26 0.01 0.01 -0.20 0.02 -0.10 0.06 14 1 -0.09 0.33 -0.06 0.02 -0.29 0.09 0.00 0.00 -0.03 15 1 0.05 0.05 0.26 0.01 -0.01 0.20 0.02 0.10 -0.06 16 1 0.09 0.33 -0.06 0.02 0.29 -0.09 0.00 0.00 0.03 34 35 36 A A A Frequencies -- 3138.2754 3147.9845 3151.9575 Red. masses -- 1.0856 1.0582 1.0615 Frc consts -- 6.2994 6.1788 6.2134 IR Inten -- 33.3213 0.0004 10.6881 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 -0.03 0.02 0.00 -0.03 0.02 2 6 -0.01 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 -0.01 3 6 0.00 -0.01 0.00 0.00 -0.03 -0.02 0.00 0.03 0.02 4 6 0.00 -0.01 0.00 0.00 0.03 0.02 0.00 -0.03 -0.02 5 6 0.01 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.01 6 6 0.00 0.01 0.00 0.00 0.03 -0.02 0.00 0.03 -0.02 7 1 -0.02 -0.09 -0.05 0.06 0.26 0.16 0.06 0.25 0.15 8 1 0.12 0.00 0.70 0.00 0.00 0.00 0.02 0.00 0.12 9 1 -0.12 0.00 0.66 0.00 0.00 0.00 0.02 0.00 -0.12 10 1 0.00 0.00 0.01 0.00 -0.02 0.39 -0.01 -0.02 0.39 11 1 0.02 -0.08 -0.05 0.06 -0.26 -0.16 0.06 -0.25 -0.15 12 1 0.00 0.00 0.01 0.00 0.02 -0.39 -0.01 0.02 -0.39 13 1 -0.02 0.09 -0.05 -0.06 0.26 -0.16 0.06 -0.25 0.15 14 1 0.00 0.00 0.01 0.00 0.02 0.39 -0.01 -0.02 -0.39 15 1 0.02 0.08 -0.05 -0.06 -0.26 0.16 0.06 0.25 -0.15 16 1 0.00 0.00 0.01 0.00 -0.02 -0.39 -0.01 0.02 0.39 37 38 39 A A A Frequencies -- 3157.4381 3163.0701 3226.3849 Red. masses -- 1.0552 1.0596 1.1166 Frc consts -- 6.1983 6.2461 6.8480 IR Inten -- 31.4631 5.2851 0.0001 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 0.01 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 0.01 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 0.07 0.28 0.17 -0.07 -0.28 -0.17 -0.08 -0.33 -0.18 8 1 0.00 0.00 0.00 -0.02 0.00 -0.10 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.02 0.00 -0.10 0.00 0.00 0.00 10 1 0.00 0.02 -0.36 -0.01 -0.02 0.36 0.00 -0.03 0.31 11 1 -0.07 0.28 0.17 0.06 -0.28 -0.17 -0.08 0.33 0.19 12 1 0.00 0.02 -0.36 0.01 -0.02 0.36 0.00 0.02 -0.31 13 1 -0.07 0.29 -0.17 -0.06 0.28 -0.17 0.08 -0.34 0.19 14 1 0.00 0.02 0.37 0.01 0.02 0.36 0.00 0.03 0.31 15 1 0.07 0.29 -0.17 0.06 0.28 -0.17 0.08 0.33 -0.19 16 1 0.00 0.02 0.37 -0.01 0.02 0.36 0.00 -0.03 -0.31 40 41 42 A A A Frequencies -- 3227.4767 3237.6720 3241.4410 Red. masses -- 1.1156 1.1148 1.1143 Frc consts -- 6.8468 6.8854 6.8983 IR Inten -- 1.2014 14.5811 48.4012 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 0.01 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 0.01 -0.02 0.04 4 6 0.01 0.03 -0.04 -0.01 -0.02 0.04 -0.01 -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 -0.01 0.02 0.04 7 1 -0.07 -0.33 -0.18 0.07 0.31 0.17 -0.07 -0.30 -0.17 8 1 -0.02 0.00 -0.11 0.00 0.00 0.00 -0.02 0.00 -0.10 9 1 -0.02 0.00 0.11 0.00 0.00 0.00 0.02 0.00 -0.10 10 1 0.00 -0.03 0.31 0.00 -0.03 0.34 0.00 0.03 -0.34 11 1 -0.07 0.33 0.18 -0.07 0.31 0.17 0.07 -0.30 -0.17 12 1 0.00 0.03 -0.31 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 -0.07 0.30 -0.17 14 1 0.00 -0.03 -0.31 0.00 -0.03 -0.34 0.00 -0.03 -0.34 15 1 -0.07 -0.33 0.18 0.07 0.31 -0.17 0.07 0.30 -0.17 16 1 0.00 0.03 0.31 0.00 -0.03 -0.34 0.00 -0.03 -0.34 ------------------- - 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 -- 406.28405 506.14115 791.63697 X 1.00000 0.00012 -0.00004 Y -0.00012 1.00000 0.00000 Z 0.00004 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21319 0.17113 0.10941 Rotational constants (GHZ): 4.44207 3.56569 2.27976 1 imaginary frequencies ignored. Zero-point vibrational energy 369531.9 (Joules/Mol) 88.32025 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 194.98 376.29 487.90 553.29 577.80 (Kelvin) 580.95 628.72 1075.15 1106.75 1126.51 1196.10 1243.98 1382.00 1412.23 1423.26 1457.11 1467.15 1492.57 1497.39 1553.89 1555.48 1848.66 1851.31 1861.72 1878.08 2082.96 2100.78 2219.30 2239.73 2266.47 2358.77 4510.65 4515.27 4529.24 4534.96 4542.84 4550.95 4642.04 4643.61 4658.28 4663.70 Zero-point correction= 0.140747 (Hartree/Particle) Thermal correction to Energy= 0.147083 Thermal correction to Enthalpy= 0.148028 Thermal correction to Gibbs Free Energy= 0.111336 Sum of electronic and zero-point Energies= -234.402346 Sum of electronic and thermal Energies= -234.396010 Sum of electronic and thermal Enthalpies= -234.395065 Sum of electronic and thermal Free Energies= -234.431757 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.296 24.524 77.224 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.590 Vibrational 90.519 18.562 11.505 Vibration 1 0.613 1.918 2.866 Vibration 2 0.669 1.743 1.651 Vibration 3 0.719 1.597 1.216 Vibration 4 0.753 1.503 1.021 Vibration 5 0.767 1.467 0.957 Vibration 6 0.769 1.462 0.949 Vibration 7 0.797 1.390 0.836 Q Log10(Q) Ln(Q) Total Bot 0.615400D-51 -51.210842 -117.917322 Total V=0 0.337497D+14 13.528270 31.149993 Vib (Bot) 0.145781D-63 -63.836300 -146.988512 Vib (Bot) 1 0.150222D+01 0.176734 0.406945 Vib (Bot) 2 0.742094D+00 -0.129541 -0.298279 Vib (Bot) 3 0.547879D+00 -0.261315 -0.601700 Vib (Bot) 4 0.468659D+00 -0.329143 -0.757881 Vib (Bot) 5 0.443305D+00 -0.353298 -0.813498 Vib (Bot) 6 0.440191D+00 -0.356359 -0.820547 Vib (Bot) 7 0.396549D+00 -0.401704 -0.924957 Vib (V=0) 0.799489D+01 0.902813 2.078803 Vib (V=0) 1 0.208325D+01 0.318741 0.733928 Vib (V=0) 2 0.139482D+01 0.144518 0.332766 Vib (V=0) 3 0.124174D+01 0.094029 0.216510 Vib (V=0) 4 0.118530D+01 0.073830 0.169999 Vib (V=0) 5 0.116822D+01 0.067525 0.155482 Vib (V=0) 6 0.116616D+01 0.066758 0.153716 Vib (V=0) 7 0.113816D+01 0.056204 0.129415 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.144431D+06 5.159660 11.880557 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000023184 0.000018653 0.000011226 2 6 -0.000001001 0.000000897 0.000017320 3 6 0.000027649 0.000054667 -0.000023240 4 6 -0.000015737 -0.000050437 0.000016924 5 6 -0.000008010 0.000042693 0.000021257 6 6 -0.000010261 -0.000030876 -0.000005911 7 1 -0.000007529 0.000001017 0.000002083 8 1 -0.000016064 -0.000018889 -0.000009984 9 1 0.000000300 -0.000003386 0.000000082 10 1 0.000001730 0.000004205 -0.000007323 11 1 0.000014094 -0.000004188 0.000004112 12 1 -0.000002571 -0.000010893 0.000008411 13 1 -0.000014230 -0.000009516 -0.000000695 14 1 -0.000003930 0.000001063 -0.000003006 15 1 0.000009879 -0.000008242 -0.000023613 16 1 0.000002499 0.000013231 -0.000007647 ------------------------------------------------------------------- Cartesian Forces: Max 0.000054667 RMS 0.000017494 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000028337 RMS 0.000008219 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 --- -0.03649 0.00233 0.00720 0.00819 0.01311 Eigenvalues --- 0.01482 0.02384 0.02473 0.02988 0.03102 Eigenvalues --- 0.03788 0.03885 0.04158 0.04840 0.05281 Eigenvalues --- 0.05327 0.05481 0.05491 0.05597 0.05858 Eigenvalues --- 0.06501 0.06967 0.07558 0.10570 0.10819 Eigenvalues --- 0.12099 0.13131 0.17787 0.34708 0.34950 Eigenvalues --- 0.35544 0.35680 0.35878 0.36084 0.36105 Eigenvalues --- 0.36147 0.36171 0.36390 0.37930 0.43344 Eigenvalues --- 0.43587 0.51540 Eigenvectors required to have negative eigenvalues: R7 R2 D41 D36 D21 1 0.57611 -0.57601 0.11806 0.11802 -0.11786 D6 D38 D35 D18 D5 1 -0.11776 0.11578 0.11577 -0.11556 -0.11552 Angle between quadratic step and forces= 51.73 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00044593 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63268 0.00002 0.00000 0.00013 0.00013 2.63281 R2 4.17185 -0.00001 0.00000 -0.00163 -0.00163 4.17022 R3 2.05406 0.00000 0.00000 0.00003 0.00003 2.05409 R4 2.05383 0.00000 0.00000 0.00001 0.00001 2.05384 R5 2.63271 0.00003 0.00000 0.00011 0.00011 2.63281 R6 2.06192 0.00000 0.00000 0.00001 0.00001 2.06192 R7 4.17160 -0.00002 0.00000 -0.00137 -0.00137 4.17022 R8 2.05406 0.00000 0.00000 0.00003 0.00003 2.05409 R9 2.05383 0.00000 0.00000 0.00000 0.00000 2.05384 R10 2.63275 0.00002 0.00000 0.00006 0.00006 2.63281 R11 2.05407 0.00000 0.00000 0.00002 0.00002 2.05409 R12 2.05383 0.00000 0.00000 0.00001 0.00001 2.05384 R13 2.63269 0.00002 0.00000 0.00013 0.00013 2.63281 R14 2.06194 0.00000 0.00000 -0.00002 -0.00002 2.06192 R15 2.05382 0.00000 0.00000 0.00002 0.00002 2.05384 R16 2.05407 0.00000 0.00000 0.00002 0.00002 2.05409 A1 1.80593 0.00001 0.00000 0.00039 0.00039 1.80632 A2 2.08991 0.00000 0.00000 -0.00032 -0.00032 2.08959 A3 2.07583 0.00000 0.00000 0.00006 0.00006 2.07589 A4 1.77901 0.00000 0.00000 0.00042 0.00042 1.77943 A5 1.57959 -0.00001 0.00000 0.00005 0.00005 1.57964 A6 1.99731 0.00000 0.00000 -0.00019 -0.00019 1.99712 A7 2.13389 -0.00001 0.00000 0.00012 0.00012 2.13401 A8 2.04464 0.00001 0.00000 -0.00005 -0.00005 2.04459 A9 2.04469 0.00000 0.00000 -0.00009 -0.00009 2.04459 A10 1.80612 0.00000 0.00000 0.00020 0.00020 1.80632 A11 2.08986 0.00000 0.00000 -0.00026 -0.00026 2.08959 A12 2.07589 0.00000 0.00000 -0.00001 -0.00001 2.07589 A13 1.77882 0.00002 0.00000 0.00060 0.00060 1.77942 A14 1.57967 -0.00001 0.00000 -0.00004 -0.00004 1.57963 A15 1.99725 0.00000 0.00000 -0.00012 -0.00012 1.99713 A16 1.80597 0.00001 0.00000 0.00034 0.00034 1.80631 A17 1.77949 -0.00001 0.00000 -0.00006 -0.00006 1.77943 A18 1.57936 0.00000 0.00000 0.00028 0.00028 1.57964 A19 2.08939 0.00001 0.00000 0.00020 0.00020 2.08959 A20 2.07606 0.00000 0.00000 -0.00017 -0.00017 2.07589 A21 1.99746 -0.00001 0.00000 -0.00034 -0.00034 1.99712 A22 2.13454 -0.00002 0.00000 -0.00052 -0.00052 2.13401 A23 2.04440 0.00001 0.00000 0.00020 0.00020 2.04459 A24 2.04443 0.00001 0.00000 0.00016 0.00016 2.04459 A25 1.80608 0.00000 0.00000 0.00024 0.00024 1.80632 A26 1.57927 0.00000 0.00000 0.00036 0.00036 1.57963 A27 1.77929 0.00001 0.00000 0.00013 0.00013 1.77942 A28 2.07625 0.00000 0.00000 -0.00036 -0.00036 2.07589 A29 2.08949 0.00000 0.00000 0.00011 0.00010 2.08959 A30 1.99727 0.00000 0.00000 -0.00014 -0.00014 1.99713 D1 1.12139 -0.00001 0.00000 -0.00103 -0.00103 1.12036 D2 -1.64443 -0.00001 0.00000 -0.00094 -0.00094 -1.64537 D3 3.08382 0.00000 0.00000 -0.00038 -0.00038 3.08344 D4 0.31800 0.00000 0.00000 -0.00029 -0.00029 0.31771 D5 -0.59267 -0.00001 0.00000 -0.00134 -0.00134 -0.59400 D6 2.92470 -0.00001 0.00000 -0.00125 -0.00125 2.92345 D7 -0.00072 0.00001 0.00000 0.00075 0.00075 0.00003 D8 -2.09508 0.00001 0.00000 0.00098 0.00098 -2.09410 D9 2.17876 0.00001 0.00000 0.00102 0.00102 2.17979 D10 -2.18048 0.00000 0.00000 0.00075 0.00075 -2.17973 D11 2.00834 0.00000 0.00000 0.00098 0.00098 2.00933 D12 -0.00100 0.00000 0.00000 0.00102 0.00102 0.00003 D13 2.09327 0.00001 0.00000 0.00088 0.00088 2.09415 D14 -0.00109 0.00001 0.00000 0.00112 0.00112 0.00003 D15 -2.01043 0.00001 0.00000 0.00116 0.00116 -2.00927 D16 -1.12124 0.00001 0.00000 0.00085 0.00085 -1.12039 D17 -3.08354 -0.00001 0.00000 0.00008 0.00008 -3.08346 D18 0.59305 0.00000 0.00000 0.00092 0.00092 0.59397 D19 1.64457 0.00002 0.00000 0.00077 0.00077 1.64534 D20 -0.31773 0.00000 0.00000 0.00000 0.00000 -0.31773 D21 -2.92432 0.00001 0.00000 0.00084 0.00084 -2.92349 D22 0.00025 -0.00001 0.00000 -0.00022 -0.00022 0.00003 D23 -2.17917 -0.00001 0.00000 -0.00056 -0.00056 -2.17973 D24 2.09443 0.00000 0.00000 -0.00027 -0.00027 2.09416 D25 2.17996 0.00000 0.00000 -0.00016 -0.00016 2.17979 D26 0.00053 -0.00001 0.00000 -0.00050 -0.00050 0.00003 D27 -2.00905 0.00000 0.00000 -0.00022 -0.00022 -2.00927 D28 -2.09386 0.00000 0.00000 -0.00023 -0.00023 -2.09409 D29 2.00990 -0.00001 0.00000 -0.00057 -0.00057 2.00933 D30 0.00032 0.00000 0.00000 -0.00028 -0.00028 0.00003 D31 1.12056 0.00000 0.00000 -0.00019 -0.00019 1.12036 D32 -1.64562 0.00001 0.00000 0.00026 0.00026 -1.64536 D33 3.08336 0.00000 0.00000 0.00007 0.00007 3.08344 D34 0.31719 0.00000 0.00000 0.00052 0.00052 0.31771 D35 -0.59333 -0.00001 0.00000 -0.00067 -0.00067 -0.59400 D36 2.92368 -0.00001 0.00000 -0.00022 -0.00022 2.92345 D37 -1.12036 0.00000 0.00000 -0.00004 -0.00004 -1.12039 D38 0.59355 0.00000 0.00000 0.00042 0.00042 0.59397 D39 -3.08303 0.00000 0.00000 -0.00042 -0.00042 -3.08345 D40 1.64581 0.00000 0.00000 -0.00048 -0.00048 1.64534 D41 -2.92347 0.00000 0.00000 -0.00002 -0.00002 -2.92348 D42 -0.31686 0.00000 0.00000 -0.00086 -0.00086 -0.31772 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001471 0.001800 YES RMS Displacement 0.000446 0.001200 YES Predicted change in Energy=-1.239663D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3932 -DE/DX = 0.0 ! ! R2 R(1,6) 2.2076 -DE/DX = 0.0 ! ! R3 R(1,7) 1.087 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0868 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3932 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0911 -DE/DX = 0.0 ! ! R7 R(3,4) 2.2075 -DE/DX = 0.0 ! ! R8 R(3,13) 1.087 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0868 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3932 -DE/DX = 0.0 ! ! R11 R(4,15) 1.087 -DE/DX = 0.0 ! ! R12 R(4,16) 1.0868 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3932 -DE/DX = 0.0 ! ! R14 R(5,9) 1.0911 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0868 -DE/DX = 0.0 ! ! R16 R(6,11) 1.087 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.4721 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.7428 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.936 -DE/DX = 0.0 ! ! A4 A(6,1,7) 101.9296 -DE/DX = 0.0 ! ! A5 A(6,1,12) 90.5038 -DE/DX = 0.0 ! ! A6 A(7,1,12) 114.4375 -DE/DX = 0.0 ! ! A7 A(1,2,3) 122.2629 -DE/DX = 0.0 ! ! A8 A(1,2,8) 117.1495 -DE/DX = 0.0 ! ! A9 A(3,2,8) 117.152 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.4832 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.7401 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.9399 -DE/DX = 0.0 ! ! A13 A(4,3,13) 101.9186 -DE/DX = 0.0 ! ! A14 A(4,3,14) 90.5084 -DE/DX = 0.0 ! ! A15 A(13,3,14) 114.4339 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.4746 -DE/DX = 0.0 ! ! A17 A(3,4,15) 101.9574 -DE/DX = 0.0 ! ! A18 A(3,4,16) 90.4905 -DE/DX = 0.0 ! ! A19 A(5,4,15) 119.7134 -DE/DX = 0.0 ! ! A20 A(5,4,16) 118.9497 -DE/DX = 0.0 ! ! A21 A(15,4,16) 114.446 -DE/DX = 0.0 ! ! A22 A(4,5,6) 122.3 -DE/DX = 0.0 ! ! A23 A(4,5,9) 117.1352 -DE/DX = 0.0 ! ! A24 A(6,5,9) 117.1373 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.4806 -DE/DX = 0.0 ! ! A26 A(1,6,10) 90.4856 -DE/DX = 0.0 ! ! A27 A(1,6,11) 101.9457 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.9601 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.7188 -DE/DX = 0.0 ! ! A30 A(10,6,11) 114.4349 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.2511 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -94.2186 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 176.6897 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 18.2199 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -33.9573 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 167.573 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -0.0412 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -120.0392 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 124.834 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -124.9324 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) 115.0696 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) -0.0572 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) 119.9355 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) -0.0624 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) -115.1893 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -64.2423 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) -176.6737 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) 33.9794 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) 94.2269 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) -18.2045 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) -167.5513 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) 0.0142 -DE/DX = 0.0 ! ! D23 D(2,3,4,15) -124.8575 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) 120.0018 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) 124.9022 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) 0.0305 -DE/DX = 0.0 ! ! D27 D(13,3,4,16) -115.1102 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) -119.9695 -DE/DX = 0.0 ! ! D29 D(14,3,4,15) 115.1588 -DE/DX = 0.0 ! ! D30 D(14,3,4,16) 0.0181 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 64.2031 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) -94.2871 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) 176.6637 -DE/DX = 0.0 ! ! D34 D(15,4,5,9) 18.1734 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) -33.9954 -DE/DX = 0.0 ! ! D36 D(16,4,5,9) 167.5143 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -64.1917 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) 34.0079 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) -176.6446 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) 94.2981 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) -167.5022 -DE/DX = 0.0 ! ! D42 D(9,5,6,11) -18.1548 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-271|Freq|RB3LYP|6-31G(d)|C6H10|YHL211|13-Ma r-2014|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G (d) Freq||Title Card Required||0,1|C,-0.8047472435,-0.1077616765,-1.76 812136|C,-1.6444411278,0.5924804804,-2.6315204998|C,-1.216463773,1.051 7794582,-3.8752228734|C,0.3462512131,2.5266208606,-3.3693716477|C,0.37 82571094,2.5009749873,-1.9767822748|C,0.7578077135,1.3672282749,-1.261 6251969|H,-1.1647485264,-0.4002415084,-0.7850961198|H,-2.5132944305,1. 0841319914,-2.1911628764|H,-0.2270263869,3.2413396821,-1.4513630243|H, 1.5214146289,0.7145294402,-1.6764692911|H,0.7153680932,1.3759712201,-0 .1755218779|H,-0.0545624023,-0.7724902726,-2.188330851|H,-1.8892895956 ,1.6406776639,-4.4932785437|H,-0.4934135714,0.462566019,-4.433123013|H ,-0.008460017,3.4160020474,-3.8838418532|H,1.0826386662,1.9502447419,- 3.923212577||Version=EM64W-G09RevD.01|State=1-A|HF=-234.5430929|RMSD=2 .446e-009|RMSF=1.749e-005|ZeroPoint=0.1407473|Thermal=0.1470833|Dipole =0.0163617,-0.0137711,-0.0107856|DipoleDeriv=0.0478067,-0.0644424,-0.0 610891,0.0872377,0.0860691,0.0042999,0.0359653,0.0657791,0.1103089,-0. 0684444,-0.1539772,-0.0818732,-0.3580332,-0.2412937,-0.0331325,-0.1942 946,-0.0732008,-0.056061,0.0610499,-0.1016687,-0.0246969,0.0703784,0.1 316515,0.0087996,0.0564795,0.0108073,0.0512733,0.1290137,0.0743538,0.0 442805,-0.1038373,0.0728395,-0.0032679,-0.0189513,-0.024029,0.0420154, -0.2558041,-0.3681375,-0.1628885,-0.1640101,-0.0932644,0.0102873,-0.05 08022,0.0500143,-0.016173,0.1098968,0.0902413,0.0261836,-0.0555072,0.0 418224,0.0218579,-0.0884754,-0.0204789,0.0918054,0.0318308,-0.0297312, 0.082273,-0.0144615,-0.0048502,0.0762543,0.0436529,0.0517207,-0.052528 ,-0.0569474,0.0709001,0.055347,0.1418097,0.0590932,-0.0098201,0.094374 6,0.0040468,0.0103605,0.0528471,0.1477272,0.0761041,0.0768576,-0.02764 31,-0.0447972,0.0371341,-0.058621,-0.0129899,-0.0350925,0.0679246,-0.0 056235,0.0718318,0.0073529,-0.0295494,0.0501457,-0.0416395,-0.0138594, 0.0294483,0.0161609,-0.0454012,0.006387,0.0601737,-0.0370029,-0.022806 8,0.0044684,-0.1153213,-0.0164526,0.0702849,0.0543879,0.0457313,-0.031 5097,0.012865,0.0587207,-0.0386959,0.006241,-0.0235614,0.064618,-0.092 0393,0.0333299,0.0342112,0.0133301,-0.0622557,0.0346716,-0.036252,-0.0 271896,0.0780007,0.0415271,0.0544678,0.007756,-0.0618606,0.0107633,-0. 0197,-0.0222746,0.041605,0.0060667,0.0165224,0.0319447,-0.0804438,0.09 53779,0.0027233,0.0569948,0.0131223,-0.0200062,0.0316789,0.0769861,0.0 758735,-0.0219645,-0.0236415,0.0476267,-0.0021378,0.0003324|Polar=64.7 808871,6.2498414,68.9078742,6.6012746,-7.8649357,75.3610988|PG=C01 [X( C6H10)]|NImag=1||0.41505945,-0.26967453,0.38316310,-0.10513128,-0.1548 2362,0.61478139,-0.18231112,0.12966217,-0.09189816,0.54790415,0.097417 21,-0.15737961,0.09312987,-0.20864416,0.36447791,-0.04199570,0.1144632 7,-0.17739167,-0.08729518,-0.13771615,0.63005984,0.04612611,0.00776634 ,0.00495003,-0.11979856,0.02670345,0.05366749,0.42171196,0.03123860,-0 .00103968,0.04660343,-0.00462494,-0.07573804,0.05850288,-0.26909460,0. 32564056,-0.02451835,0.00941662,-0.04154422,0.10410202,0.08001495,-0.3 2151018,-0.08270529,-0.11637757,0.66557823,-0.02603450,-0.00377744,-0. 01989805,-0.00411908,-0.02973761,0.03671191,0.02989314,0.04294355,-0.0 1003122,0.28853328,-0.02440053,-0.00288353,-0.01268126,-0.00174661,-0. 02792538,0.03267798,0.04311745,0.02433521,-0.00774063,-0.26172904,0.45 811192,-0.04013709,-0.00927048,-0.02647075,0.00257022,-0.02486615,0.04 005502,0.04363196,0.04285891,-0.02714809,-0.10309707,-0.09242631,0.666 22451,0.00169345,-0.00415772,0.00353115,-0.00867543,-0.01175162,-0.017 73187,-0.01840385,-0.01686741,-0.00070141,-0.05892877,0.03704368,0.023 01238,0.30651972,-0.04045669,-0.02100371,-0.02183629,-0.00137135,-0.02 162704,0.02488681,0.01640503,0.01408086,-0.00864505,0.01746962,-0.0993 4830,-0.01802232,-0.22156427,0.55458125,0.05138713,0.01882728,0.027341 82,-0.01202878,0.02691970,-0.04922188,-0.05023250,-0.04991039,0.012356 20,0.03916666,0.03985276,-0.35874323,-0.04719642,-0.03068113,0.6812568 1,0.02702891,0.01879543,0.02102085,-0.01690133,0.00848090,-0.03316693, -0.01221543,-0.01415382,0.01023180,0.01196113,0.00561155,0.01144277,-0 .09527482,0.11547396,-0.05150799,0.31118117,0.07765048,0.01761279,0.04 056679,-0.02255243,0.02438414,-0.06123478,-0.03991644,-0.03962911,0.02 234863,0.02965664,0.02590739,0.06085999,0.09498806,-0.25021866,0.06771 946,-0.28990540,0.43756771,-0.00015417,0.00150118,-0.01756152,-0.00069 349,-0.00427899,0.00053104,0.00496399,0.00987393,-0.00355714,-0.019684 08,0.02545278,-0.03426430,-0.03586860,0.12542500,-0.17159865,-0.045533 55,-0.07331314,0.66417292,-0.07949899,-0.01449339,0.09981445,0.0105713 6,0.00742995,-0.02255205,-0.00211288,0.00324420,-0.00030178,0.00065548 ,0.00014110,0.00111655,-0.00037311,0.00082522,-0.00085786,-0.00326656, -0.00278781,0.00370668,0.07942099,-0.00944552,-0.06247525,0.07905630,- 0.00823796,-0.00046209,0.00879382,0.00241999,0.00023100,0.00370813,0.0 0199063,0.00088768,0.00205106,-0.00105154,0.00161688,-0.00201411,-0.00 373298,-0.00561560,0.00502339,0.01563631,0.06056660,0.09164416,0.07192 880,-0.28470153,0.00962348,0.00403837,-0.01563283,-0.00401441,0.002364 70,0.00034937,0.00076800,0.00021693,0.00124693,-0.00045912,0.00094522, -0.00096665,-0.00211879,-0.00323580,0.00207956,-0.09659853,-0.07905457 ,0.30408060,-0.01362236,0.01098400,0.00915023,-0.21877764,0.10021700,0 .08650534,-0.00587209,0.00585841,0.00448675,0.00095733,0.00012178,0.00 044961,0.00062180,0.00048101,0.00007381,0.00079275,0.00042174,-0.00034 539,-0.00038593,-0.00231005,-0.00130055,0.23341146,0.01301066,-0.00607 632,-0.00804262,0.10801188,-0.10300618,-0.04566593,-0.00853037,0.00762 567,0.00642344,0.00076104,-0.00002486,-0.00012985,0.00121492,0.0001960 7,0.00007497,0.00075638,0.00048917,-0.00033238,-0.00262388,-0.00219134 ,-0.00147435,-0.11750121,0.09827789,-0.01663263,0.01176535,0.01038868, 0.09079092,-0.04415047,-0.10039995,0.02346761,-0.01579327,-0.01105514, 0.00038284,0.00013085,0.00041307,0.00047579,0.00021492,-0.00033917,0.0 0025944,-0.00039986,0.00007230,-0.00051318,-0.00121140,0.00057568,-0.0 9825822,0.04320348,0.10447056,0.00021472,0.00062873,0.00061947,0.00023 393,0.00119266,0.00054122,0.00002570,0.00080325,0.00026793,0.00279941, 0.00010129,-0.00174434,-0.12950586,0.11278904,0.07593799,-0.00313772,0 .00543331,0.00540630,-0.00004507,0.00000652,-0.00007320,-0.00035550,-0 .00075495,-0.00032379,0.12458117,0.00012220,0.00059675,0.00054901,0.00 046178,0.00050082,0.00038806,0.00033573,0.00104611,-0.00015316,-0.0000 4281,0.00247182,0.00064226,0.10502217,-0.17337432,-0.08376615,0.017923 76,-0.01602116,-0.01315897,-0.00010920,-0.00012360,-0.00002212,-0.0005 1445,-0.00032432,-0.00014025,-0.12335103,0.18407355,0.00051848,0.00008 887,0.00052956,0.00013664,0.00024433,-0.00025854,-0.00016554,0.0001177 4,0.00027493,0.02162561,-0.02204738,-0.01459103,0.07165967,-0.08528583 ,-0.11926147,-0.01116661,0.01194270,0.00984355,-0.00004211,-0.00005779 ,-0.00004963,-0.00019141,-0.00009327,0.00009941,-0.08016196,0.09149216 ,0.12750378,-0.01447519,-0.00134966,-0.00146172,0.00209738,-0.00272651 ,0.00451662,0.00272313,0.00288154,-0.00237317,-0.00370977,-0.00399966, -0.00361400,-0.00192920,-0.00125051,0.01045303,-0.17828364,0.14344473, 0.08044938,-0.00023522,-0.00048979,-0.00021024,0.00016190,-0.00012164, 0.00022124,0.00491350,0.00283366,-0.00001373,0.18693727,-0.01150336,-0 .00294274,-0.00235562,0.00121667,-0.00189924,0.00399677,0.00245077,0.0 0213487,-0.00208131,-0.00459498,-0.00210025,-0.00500589,0.02099990,-0. 01905643,-0.00786682,0.12908162,-0.13740522,-0.06271006,-0.00041467,-0 .00026831,0.00007518,0.00012811,0.00026425,0.00020808,0.00484355,-0.00 155420,0.00410788,-0.13805962,0.16055615,-0.00496931,-0.00151800,-0.00 132683,0.00028299,-0.00093757,0.00216531,0.00125626,0.00110504,-0.0008 7293,-0.00198543,-0.00089968,-0.00059717,-0.01150370,0.00715317,0.0123 3401,0.08119688,-0.06018526,-0.10213136,-0.00012133,-0.00020240,0.0001 0361,0.00009213,0.00017303,0.00004315,0.00016189,0.00349392,-0.0005897 2,-0.08556877,0.06998762,0.09801712,-0.00424716,-0.00164601,-0.0081767 4,0.00101392,-0.00195367,0.00216796,0.00161972,0.00263306,-0.00112735, 0.00212947,0.00192809,-0.00260816,0.00186898,-0.00349295,-0.00409686,- 0.03946862,0.01801064,0.01153645,0.00057402,0.00043871,0.00038420,-0.0 0014085,-0.00002506,0.00001969,-0.00274246,-0.00248469,-0.00077303,0.0 0125069,-0.00082957,0.02144386,0.03763187,-0.00167952,-0.00173021,-0.0 0523078,0.00055535,-0.00072340,0.00094162,0.00048927,0.00096233,-0.000 84698,0.00336988,-0.00387650,0.00054487,-0.00089761,0.00390796,0.03125 269,0.01370542,-0.04563988,-0.00940997,-0.00014130,0.00057640,0.000206 82,-0.00010789,-0.00006639,-0.00000753,-0.00261305,-0.00025059,-0.0008 2865,-0.00058538,0.00105020,-0.01820348,-0.01165397,0.04635603,0.00054 272,-0.00004812,-0.00080625,-0.00008936,-0.00003163,-0.00000957,0.0000 7666,0.00007726,0.00019371,-0.00069030,0.00378179,0.00023446,0.0017556 1,-0.00428040,-0.01132199,0.01759889,-0.00005362,-0.34156068,-0.000301 40,-0.00025296,0.00066363,-0.00004629,0.00006010,-0.00001091,-0.000536 26,0.00001051,0.00098972,-0.00086750,0.00079746,-0.00802070,-0.0170594 4,0.00037464,0.36008360,-0.17069673,0.12765010,0.08509694,-0.01593251, 0.01589896,0.00351947,-0.00377194,-0.00598721,0.00209348,0.00152338,0. 00163205,0.00362801,-0.00052827,0.00277730,-0.00425332,-0.00398515,-0. 01228924,-0.00270128,-0.00522303,0.00578899,0.00215640,0.00089806,0.00 555878,-0.00190059,0.00035841,0.00017437,-0.00004600,0.00057301,-0.002 37065,-0.00094316,-0.00027387,-0.00034785,-0.00033225,0.19618454,0.141 06773,-0.14730235,-0.05695939,0.00760138,-0.00308981,-0.01451638,-0.00 462202,-0.00394718,0.00038216,0.00193867,0.00154100,0.00378276,-0.0010 4680,0.00349326,-0.00421183,-0.00186898,-0.01351669,-0.00360589,-0.006 99256,0.00706667,0.00365859,0.00351790,0.00333289,0.00312554,-0.000018 95,0.00022951,-0.00015182,-0.00030558,0.00049529,0.00013428,-0.0005305 3,-0.00020653,-0.00006537,-0.13800731,0.15196454,0.08704631,-0.0623237 6,-0.09984046,-0.01517316,0.01349098,0.01035094,-0.00178696,-0.0013247 8,0.00132408,0.00036501,0.00022577,0.00090853,-0.00034782,0.00105418,- 0.00060487,0.00000918,-0.00357625,-0.00121673,0.01780369,-0.01757007,- 0.00756058,-0.00194955,0.00360850,-0.00146113,-0.00007517,0.00005102,- 0.00011831,-0.00040528,-0.00002496,0.00099686,-0.00010422,-0.00012576, 0.00007555,-0.08559365,0.06737229,0.09737616,-0.00008431,0.00142161,0. 00200013,0.01089288,-0.00846686,0.01054042,-0.15975420,0.11474925,-0.0 9979438,-0.00438625,0.00112311,-0.00305050,0.00000557,-0.00034207,0.00 115774,0.00040995,0.00106752,-0.00053521,0.00027228,-0.00022101,0.0004 7702,-0.00047312,-0.00206606,-0.00144773,-0.00002760,-0.00009548,-0.00 007280,-0.00001342,-0.00006963,0.00003642,-0.00012173,-0.00014272,-0.0 0003653,-0.00016551,-0.00012557,0.00014269,0.16320799,-0.00242174,0.00 291087,0.00167860,0.00885592,-0.00639496,0.00771977,0.10844724,-0.1216 2219,0.08739538,-0.00653476,0.00006722,-0.00630342,-0.00007436,-0.0008 4758,0.00276963,0.00115393,0.00257995,-0.00111274,0.00043073,0.0003641 3,0.00051639,-0.00263292,-0.00216063,-0.00149166,-0.00005366,-0.000132 03,-0.00002737,-0.00031793,-0.00017645,-0.00006672,-0.00022064,-0.0001 2626,-0.00002185,-0.00038190,0.00061478,-0.00024846,-0.11495159,0.1313 1570,0.00314498,0.00211166,-0.00436141,-0.02072521,0.01280725,-0.01002 370,-0.09231378,0.09427195,-0.14529098,-0.00195302,0.00027657,-0.00249 181,-0.00012859,-0.00050459,0.00112082,0.00088019,0.00110091,-0.000200 55,-0.00094837,0.00119481,-0.00071147,-0.00080047,-0.00127888,0.000633 51,0.00004516,-0.00003240,-0.00005874,-0.00014902,-0.00009117,-0.00005 128,-0.00008830,-0.00002952,0.00000846,-0.00022335,0.00024274,0.000027 74,0.10272569,-0.10076891,0.14954938,-0.00499149,-0.00248468,-0.004549 27,-0.00656303,0.00262283,0.01240911,-0.16505687,0.11899637,0.09277808 ,-0.00506405,-0.00990357,-0.00789621,0.00124088,-0.00221683,0.00474238 ,0.00072839,0.00429868,-0.00091769,-0.00018333,-0.00028578,-0.00000315 ,0.00287551,0.00219794,0.00372682,0.00037579,0.00013191,0.00006557,-0. 00059837,-0.00047865,-0.00041514,-0.00022559,-0.00003582,0.00001485,0. 00171101,0.00042183,0.00026204,-0.01012111,0.00858362,0.01052041,0.185 55066,-0.00549405,-0.00170818,-0.00291571,-0.00862775,0.00570560,0.012 41124,0.12562447,-0.12337185,-0.07799735,-0.00254415,-0.00981871,-0.00 794987,0.00064165,-0.00124323,0.00463706,0.00073133,0.00375771,-0.0010 8039,-0.00000301,0.00014155,-0.00000625,0.00129384,0.00336012,0.004420 20,0.00007185,-0.00004922,0.00025733,-0.00056294,-0.00034482,-0.000189 31,-0.00029405,-0.00007302,0.00003633,0.00056614,0.00004086,-0.0006182 7,0.00895452,-0.00684688,-0.00890062,-0.11930584,0.13021491,-0.0015711 9,-0.00153104,0.00030110,0.02032451,-0.01942244,-0.00781264,0.10187236 ,-0.06871493,-0.12939334,-0.00082029,-0.00450875,-0.00383963,0.0003017 8,-0.00081602,0.00236356,0.00055537,0.00184159,-0.00051204,-0.00007245 ,0.00059095,0.00051909,0.00215379,0.00336150,-0.00346928,-0.00004508,0 .00000474,0.00014265,-0.00047971,-0.00019266,-0.00031053,-0.00015665,0 .00002809,0.00005978,-0.00046118,0.00067491,-0.00015177,-0.01195143,0. 00990891,0.01124878,-0.10935951,0.07833637,0.12974985,0.00227838,0.000 65881,0.00230216,0.00005601,0.00090543,-0.00299334,-0.00204960,-0.0085 3142,0.00389360,-0.06797519,0.08816393,-0.03384346,-0.00047747,0.00304 552,-0.00367767,0.00331905,-0.00151212,0.00047699,-0.00012914,-0.00021 658,-0.00010087,-0.00014307,-0.00003340,-0.00001257,-0.00273368,-0.002 70892,-0.00056316,0.00054918,-0.00055071,0.00026566,0.00077301,0.00009 600,0.00002456,-0.00021121,-0.00033198,-0.00010216,0.00060591,0.000581 36,0.00019986,-0.00024633,-0.00043196,-0.00028996,0.07097284,0.0008611 6,0.00025174,0.00089823,0.00000357,0.00036128,-0.00113935,0.00011915,- 0.00484335,0.00169059,0.09374957,-0.24245210,0.11669282,-0.00122839,0. 00504828,-0.00548592,0.00171284,0.00102349,0.00054586,-0.00013340,-0.0 0010701,-0.00005195,-0.00010849,-0.00002242,0.00004704,-0.00233152,-0. 00046650,0.00012635,-0.00004909,-0.00011110,-0.00024476,0.00016884,-0. 00003432,-0.00014869,-0.00006169,-0.00000612,-0.00005370,-0.00040045,0 .00065211,-0.00013900,-0.00051167,-0.00023887,-0.00004721,-0.09499807, 0.25125089,0.00002984,-0.00040477,0.00024603,0.00014880,0.00014665,-0. 00013821,-0.00009010,-0.00180938,0.00011166,-0.03920610,0.10758064,-0. 11624400,-0.01044206,0.02972396,-0.01011816,0.00112899,-0.00177838,-0. 00585861,-0.00006395,-0.00002813,-0.00000363,-0.00003372,-0.00005127,- 0.00005258,-0.00066421,-0.00066482,0.00119856,-0.00008394,0.00001833,0 .00003654,-0.00066185,0.00141148,-0.00082025,0.00001727,0.00004138,-0. 00002132,0.00002610,0.00001573,0.00055674,-0.00000501,-0.00008770,0.00 008039,0.04516517,-0.12029209,0.12184536,0.00356083,0.00001624,0.00262 982,0.00030907,0.00241205,-0.00484447,-0.01306434,-0.00408882,0.003699 29,-0.16823501,0.12279537,0.11013933,0.00214638,0.00142798,-0.00906733 ,-0.00288807,-0.00600837,-0.00010632,-0.00004089,-0.00028994,-0.000174 41,0.00005175,0.00014498,-0.00025564,0.00504527,0.00230099,-0.00080962 ,0.00003876,0.00015123,0.00077077,0.00035861,-0.00001080,-0.00005396,- 0.00046020,-0.00069725,-0.00009097,-0.00024733,-0.00046330,-0.00018619 ,0.00056791,-0.00062005,-0.00000035,-0.00458870,0.00320763,0.00473477, 0.17744595,0.00370789,0.00000632,0.00236308,-0.00056351,0.00281602,-0. 00450963,-0.01171546,-0.00586519,0.00246216,0.11708119,-0.12489261,-0. 06345839,-0.00127064,0.00379471,-0.00811719,-0.00376595,-0.00527603,0. 00118038,-0.00000828,-0.00020771,-0.00010598,0.00015123,0.00032641,0.0 0007897,0.00325294,0.00337739,0.00011474,0.00065839,0.00135801,0.00040 011,-0.00004819,-0.00012583,-0.00023545,-0.00060083,-0.00071011,0.0000 6327,-0.00043458,-0.00019778,-0.00026080,-0.00203036,0.00047404,0.0004 8601,0.01586411,-0.01030599,-0.01382165,-0.12027794,0.13542834,0.00079 610,-0.00018325,0.00041606,-0.00007624,0.00061129,-0.00076300,-0.00257 777,-0.00184551,0.00018385,0.09834552,-0.06989207,-0.12469251,0.023643 23,-0.01933163,-0.01459716,-0.00083048,-0.00260296,0.00176220,-0.00006 835,-0.00002704,0.00000785,0.00001393,0.00016352,0.00009178,0.00064404 ,0.00130621,-0.00565473,-0.00041319,0.00113715,0.00020392,-0.00069955, -0.00007753,0.00024143,-0.00005679,0.00009603,-0.00008469,-0.00021762, 0.00003671,0.00004450,-0.00137329,-0.00035306,0.00102404,-0.01074480,0 .00760176,0.00918148,-0.10638474,0.08336038,0.13263496||-0.00002318,-0 .00001865,-0.00001123,0.00000100,-0.00000090,-0.00001732,-0.00002765,- 0.00005467,0.00002324,0.00001574,0.00005044,-0.00001692,0.00000801,-0. 00004269,-0.00002126,0.00001026,0.00003088,0.00000591,0.00000753,-0.00 000102,-0.00000208,0.00001606,0.00001889,0.00000998,-0.00000030,0.0000 0339,-0.00000008,-0.00000173,-0.00000420,0.00000732,-0.00001409,0.0000 0419,-0.00000411,0.00000257,0.00001089,-0.00000841,0.00001423,0.000009 52,0.00000069,0.00000393,-0.00000106,0.00000301,-0.00000988,0.00000824 ,0.00002361,-0.00000250,-0.00001323,0.00000765|||@ READER, WHETHER YOU BE DILETTANTE OR PROFESSOR ... SHOW YOURSELF TO BE MORE HUMAN THAN CRITICAL, AND THEN YOUR PLEASURE WILL INCREASE. -- DOMENICO SCARLATTI (1738) Job cpu time: 0 days 0 hours 1 minutes 20.0 seconds. File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 13 15:06:24 2014.