Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4764. 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 12-Mar-2014 ****************************************** %chk=\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Cope Rearragement Tutorial\Optimisat ionchairboat\B3LYP OPTIMISATIONS\qloQSTt2trial2modifiedOPTFREQB3LYP.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; ---------------------- ANTI215hexadieneOPTDFT ---------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.28853 2.68719 1.36335 C -0.59714 1.81779 0.40046 C -0.51641 0.32074 0.52314 C 0.52561 0.0163 -0.5809 C 0.79646 1.41063 -1.07609 C 1.97972 2.02449 -1.03992 H -0.36159 3.76096 1.21206 H -0.92655 2.1967 -0.5691 H -0.06481 1.94493 -1.48213 H 2.86614 1.53283 -0.64327 H 2.11182 3.03831 -1.40858 H 0.04552 2.35692 2.34524 H -1.47519 -0.17756 0.31883 H -0.1942 -0.01233 1.51844 H 1.42304 -0.48483 -0.19506 H 0.10735 -0.63992 -1.3579 ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.05464 0.59836 -3.42345 C 0.04996 -0.89489 -3.27512 C -0.06846 -1.77759 -4.26762 C -2.7224 -1.17636 -2.27889 C -1.5806 -0.52549 -2.05326 C -1.27383 0.87456 -2.50984 H 0.84153 1.12738 -3.06804 H 0.22558 -1.25918 -2.26093 H -0.78268 -1.03077 -1.50539 H -1.01009 1.54685 -1.68053 H -2.10973 1.34563 -3.04347 H -0.21751 0.91695 -4.4614 H 0.01102 -2.84789 -4.0963 H -0.24514 -1.46211 -5.29428 H -3.54537 -0.71446 -2.82126 H -2.88296 -2.19228 -1.9277 Iteration 1 RMS(Cart)= 0.09282946 RMS(Int)= 0.95057820 Iteration 2 RMS(Cart)= 0.05492695 RMS(Int)= 0.94409750 Iteration 3 RMS(Cart)= 0.05066577 RMS(Int)= 0.94087476 Iteration 4 RMS(Cart)= 0.04585867 RMS(Int)= 0.94015122 Iteration 5 RMS(Cart)= 0.04036399 RMS(Int)= 0.94136036 Iteration 6 RMS(Cart)= 0.03580347 RMS(Int)= 0.94399162 Iteration 7 RMS(Cart)= 0.03277158 RMS(Int)= 0.94676380 Iteration 8 RMS(Cart)= 0.01484326 RMS(Int)= 0.94871850 Iteration 9 RMS(Cart)= 0.00564371 RMS(Int)= 0.94970050 Iteration 10 RMS(Cart)= 0.00449193 RMS(Int)= 0.95026862 Iteration 11 RMS(Cart)= 0.00366279 RMS(Int)= 0.95065374 Iteration 12 RMS(Cart)= 0.00299645 RMS(Int)= 0.95093952 Iteration 13 RMS(Cart)= 0.00244303 RMS(Int)= 0.95116090 Iteration 14 RMS(Cart)= 0.00198368 RMS(Int)= 0.95133543 Iteration 15 RMS(Cart)= 0.00160500 RMS(Int)= 0.95147377 Iteration 16 RMS(Cart)= 0.00129506 RMS(Int)= 0.95158346 Iteration 17 RMS(Cart)= 0.00104293 RMS(Int)= 0.95167029 Iteration 18 RMS(Cart)= 0.00083876 RMS(Int)= 0.95173887 Iteration 19 RMS(Cart)= 0.00067400 RMS(Int)= 0.95179292 Iteration 20 RMS(Cart)= 0.00054134 RMS(Int)= 0.95183544 Iteration 21 RMS(Cart)= 0.00043470 RMS(Int)= 0.95186884 Iteration 22 RMS(Cart)= 0.00034906 RMS(Int)= 0.95189505 Iteration 23 RMS(Cart)= 0.00028031 RMS(Int)= 0.95191561 Iteration 24 RMS(Cart)= 0.00022515 RMS(Int)= 0.95193173 Iteration 25 RMS(Cart)= 0.00018088 RMS(Int)= 0.95194436 Iteration 26 RMS(Cart)= 0.00014535 RMS(Int)= 0.95195426 Iteration 27 RMS(Cart)= 0.00011683 RMS(Int)= 0.95196203 Iteration 28 RMS(Cart)= 0.00009393 RMS(Int)= 0.95196812 Iteration 29 RMS(Cart)= 0.00007554 RMS(Int)= 0.95197289 Iteration 30 RMS(Cart)= 0.00006077 RMS(Int)= 0.95197665 Iteration 31 RMS(Cart)= 0.00004890 RMS(Int)= 0.95197959 Iteration 32 RMS(Cart)= 0.00003935 RMS(Int)= 0.95198191 Iteration 33 RMS(Cart)= 0.00003168 RMS(Int)= 0.95198373 Iteration 34 RMS(Cart)= 0.00002551 RMS(Int)= 0.95198517 Iteration 35 RMS(Cart)= 0.00002055 RMS(Int)= 0.95198630 Iteration 36 RMS(Cart)= 0.00001655 RMS(Int)= 0.95198719 Iteration 37 RMS(Cart)= 0.00001334 RMS(Int)= 0.95198789 Iteration 38 RMS(Cart)= 0.00001075 RMS(Int)= 0.95198844 Iteration 39 RMS(Cart)= 0.00000867 RMS(Int)= 0.95198888 Iteration 40 RMS(Cart)= 0.00000699 RMS(Int)= 0.95198922 Iteration 41 RMS(Cart)= 0.00000564 RMS(Int)= 0.95198950 Iteration 42 RMS(Cart)= 0.00000456 RMS(Int)= 0.95198971 Iteration 43 RMS(Cart)= 0.00000368 RMS(Int)= 0.95198988 Iteration 44 RMS(Cart)= 0.00000297 RMS(Int)= 0.95199002 Iteration 45 RMS(Cart)= 0.00000240 RMS(Int)= 0.95199013 Iteration 46 RMS(Cart)= 0.00000194 RMS(Int)= 0.95199021 Iteration 47 RMS(Cart)= 0.00000157 RMS(Int)= 0.95199028 Iteration 48 RMS(Cart)= 0.00000127 RMS(Int)= 0.95199033 Iteration 49 RMS(Cart)= 0.00000103 RMS(Int)= 0.95199037 Iteration 50 RMS(Cart)= 0.00000084 RMS(Int)= 0.95199041 Iteration 1 RMS(Cart)= 0.00000068 RMS(Int)= 0.95199043 Iteration 1 RMS(Cart)= 0.00000055 RMS(Int)= 0.95199045 Iteration 1 RMS(Cart)= 0.00000045 RMS(Int)= 0.95199047 Iteration 1 RMS(Cart)= 0.00000036 RMS(Int)= 0.95199048 Iteration 1 RMS(Cart)= 0.00000030 RMS(Int)= 0.95199049 Iteration 1 RMS(Cart)= 0.00000024 RMS(Int)= 0.95199050 Iteration 1 RMS(Cart)= 0.00000020 RMS(Int)= 0.95199051 Iteration 1 RMS(Cart)= 0.00000016 RMS(Int)= 0.95199051 Iteration 1 RMS(Cart)= 0.00000013 RMS(Int)= 0.95199052 Var Old X New X DQ Goal DQ Act. Rel. Err. Overall 1 2.5200 2.6918 0.1613 0.1719 1.0654 2 6.3692 4.6656 -1.7216 -1.7036 0.9895 3 2.0538 2.0660 0.0121 0.0121 1.0000 4 2.0569 2.0658 0.0089 0.0089 5 2.8426 2.6880 -0.1613 -0.1546 0.9582 6 2.0633 2.0633 0.0000 0.0000 7 2.9260 4.6294 1.7216 1.7034 0.9894 8 2.0781 2.0660 -0.0121 -0.0121 1.0000 9 2.0747 2.0658 -0.0089 -0.0089 10 2.8426 2.6801 -0.1613 -0.1625 1.0073 11 2.0747 2.0658 -0.0089 -0.0089 12 2.0781 2.0660 -0.0121 -0.0121 1.0000 13 2.5200 2.6651 0.1613 0.1451 0.8997 14 2.0633 2.0633 0.0000 0.0000 15 2.0569 2.0675 0.0106 0.0106 1.0000 16 2.0538 2.0643 0.0105 0.0105 1.0000 17 1.0618 1.3718 0.3418 0.3100 0.9071 18 2.1271 2.1202 -0.0784 -0.0069 0.0882 19 2.1230 2.1082 -0.0749 -0.0148 0.1969 20 1.7115 1.7397 0.1166 0.0282 0.2417 21 1.9574 1.8714 0.0066 -0.0860 22 2.0331 2.0154 -0.0857 -0.0177 0.2063 23 2.1865 2.1846 0.0000 -0.0019 24 2.0769 2.0505 -0.0286 -0.0264 0.9241 25 2.0197 2.0481 0.0286 0.0284 0.9935 26 1.7453 1.4379 -0.3418 -0.3074 0.8995 27 1.9704 2.0972 0.0784 0.1269 1.6189 28 1.9732 2.0526 0.0749 0.0794 1.0601 29 1.9446 1.8897 -0.1166 -0.0549 0.4712 30 1.9706 2.0415 -0.0066 0.0709 31 1.8617 1.9020 0.0857 0.0402 0.4696 32 1.7453 1.4095 -0.3418 -0.3359 0.9827 33 1.9706 2.0202 -0.0066 0.0496 34 1.9446 1.8861 -0.1166 -0.0586 0.5024 35 1.9732 2.0791 0.0749 0.1059 1.4138 36 1.9704 2.0905 0.0784 0.1202 1.5333 37 1.8617 1.9168 0.0857 0.0551 0.6428 38 2.1865 2.1990 0.0000 0.0125 39 2.0197 2.0210 0.0286 0.0012 0.0431 40 2.0769 2.0589 -0.0286 -0.0179 0.6278 41 1.0618 1.4615 0.3418 0.3997 1.1696 42 1.9574 1.9277 -0.0064 -0.0297 43 1.7115 1.7985 0.1296 0.0870 0.6713 44 2.1230 2.1648 -0.0763 0.0418 -0.5482 45 2.1271 2.1631 -0.0770 0.0360 -0.4676 46 2.0331 1.8447 -0.0857 -0.1884 2.1990 47 1.7226 1.8880 0.1752 0.1654 0.9440 48 -1.4055 -1.2466 0.1750 0.1589 0.9079 49 3.1348 -2.7467 -2.6385 -5.8816 2.2291 50 0.0068 0.4019 0.5029 0.3951 0.7857 51 -0.0122 0.0837 -0.0072 0.0959 52 -3.1403 -3.0509 3.1342 0.0894 0.0285 53 0.0000 -0.0129 0.0000 -0.0129 54 -2.0058 -2.1782 2.0464 -0.1723 -0.0842 55 2.1314 2.1415 -2.1165 0.0101 -0.0048 56 -2.1314 -2.1143 0.0223 0.0172 0.7707 57 2.1460 2.0037 -1.0730 -0.1423 0.1326 58 0.0000 0.0402 1.0474 0.0402 0.0384 59 2.0058 2.0634 0.0479 0.0576 1.2024 60 0.0000 -0.1018 -1.0474 -0.1018 0.0972 61 -2.1460 -2.0653 1.0730 0.0806 0.0751 62 -2.0730 -1.9048 0.1752 0.1682 0.9601 63 2.1421 2.5153 -2.6385 0.3731 -0.1414 64 0.0267 0.1287 -0.0072 0.1020 65 1.0554 1.2298 0.1750 0.1744 0.9961 66 -1.0126 -0.6333 0.5029 0.3793 0.7541 67 -3.1280 -3.0199 3.1342 0.1082 0.0345 68 0.0000 -0.0149 0.0000 -0.0149 69 2.1016 2.0440 -0.0479 -0.0576 1.2030 70 -2.0869 -2.0821 -0.0223 0.0048 -0.2175 71 2.0869 2.0676 0.0223 -0.0193 -0.8664 72 -2.0947 -2.1567 -0.0256 -0.0620 2.4176 73 0.0000 0.0005 0.0000 0.0005 74 -2.1016 -2.0598 0.0479 0.0418 0.8725 75 0.0000 -0.0009 0.0000 -0.0009 76 2.0947 2.1563 0.0256 0.0616 2.4020 77 2.0730 1.8392 -0.1752 -0.2339 1.3347 78 -1.0554 -1.2000 -0.1750 -0.1445 0.8257 79 -0.0267 -0.1576 0.0072 -0.1309 80 3.1280 3.0865 -3.1342 -0.0415 0.0132 81 -2.1421 -2.6011 2.6385 -0.4589 -0.1739 82 1.0126 0.6430 -0.5029 -0.3696 0.7349 83 -1.7226 -1.8490 -0.1752 -0.1265 0.7217 84 0.0122 0.0793 1.0649 0.0671 0.0630 85 -3.1348 2.6621 1.5808 5.7969 3.6672 86 1.4055 1.1881 -0.1750 -0.2174 1.2422 87 3.1403 3.1165 -2.0764 -0.0238 0.0115 88 -0.0068 -0.5840 -1.5606 -0.5772 0.3699 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4245 1.3335 1.5042 estimate D2E/DX2 ! ! R2 R(1,6) 2.4689 3.3704 1.5484 estimate D2E/DX2 ! ! R3 R(1,7) 1.0933 1.0868 1.0997 estimate D2E/DX2 ! ! R4 R(1,12) 1.0932 1.0885 1.0979 estimate D2E/DX2 ! ! R5 R(2,3) 1.4224 1.5042 1.3335 estimate D2E/DX2 ! ! R6 R(2,8) 1.0918 1.0918 1.0918 estimate D2E/DX2 ! ! R7 R(3,4) 2.4498 1.5484 3.3704 estimate D2E/DX2 ! ! R8 R(3,13) 1.0933 1.0997 1.0868 estimate D2E/DX2 ! ! R9 R(3,14) 1.0932 1.0979 1.0885 estimate D2E/DX2 ! ! R10 R(4,5) 1.4182 1.5042 1.3335 estimate D2E/DX2 ! ! R11 R(4,15) 1.0932 1.0979 1.0885 estimate D2E/DX2 ! ! R12 R(4,16) 1.0933 1.0997 1.0868 estimate D2E/DX2 ! ! R13 R(5,6) 1.4103 1.3335 1.5042 estimate D2E/DX2 ! ! R14 R(5,9) 1.0918 1.0918 1.0918 estimate D2E/DX2 ! ! R15 R(6,10) 1.0941 1.0885 1.0997 estimate D2E/DX2 ! ! R16 R(6,11) 1.0924 1.0868 1.0979 estimate D2E/DX2 ! ! A1 A(2,1,6) 78.5987 60.836 100.0 estimate D2E/DX2 ! ! A2 A(2,1,7) 121.4786 121.8744 112.8934 estimate D2E/DX2 ! ! A3 A(2,1,12) 120.7938 121.639 113.0544 estimate D2E/DX2 ! ! A4 A(6,1,7) 99.6764 98.0621 111.4189 estimate D2E/DX2 ! ! A5 A(6,1,12) 107.2206 112.1496 112.9084 estimate D2E/DX2 ! ! A6 A(7,1,12) 115.4731 116.4859 106.6687 estimate D2E/DX2 ! ! A7 A(1,2,3) 125.167 125.2776 125.2776 estimate D2E/DX2 ! ! A8 A(1,2,8) 117.4834 118.9969 115.7213 estimate D2E/DX2 ! ! A9 A(3,2,8) 117.3485 115.7213 118.9969 estimate D2E/DX2 ! ! A10 A(2,3,4) 82.3852 100.0 60.836 estimate D2E/DX2 ! ! A11 A(2,3,13) 120.1628 112.8934 121.8744 estimate D2E/DX2 ! ! A12 A(2,3,14) 117.6048 113.0544 121.639 estimate D2E/DX2 ! ! A13 A(4,3,13) 108.2721 111.4189 98.0621 estimate D2E/DX2 ! ! A14 A(4,3,14) 116.9685 112.9084 112.1496 estimate D2E/DX2 ! ! A15 A(13,3,14) 108.9738 106.6687 116.4859 estimate D2E/DX2 ! ! A16 A(3,4,5) 80.757 100.0 60.836 estimate D2E/DX2 ! ! A17 A(3,4,15) 115.7486 112.9084 112.1496 estimate D2E/DX2 ! ! A18 A(3,4,16) 108.0633 111.4189 98.0621 estimate D2E/DX2 ! ! A19 A(5,4,15) 119.123 113.0544 121.639 estimate D2E/DX2 ! ! A20 A(5,4,16) 119.7787 112.8934 121.8744 estimate D2E/DX2 ! ! A21 A(15,4,16) 109.824 106.6687 116.4859 estimate D2E/DX2 ! ! A22 A(4,5,6) 125.9911 125.2776 125.2776 estimate D2E/DX2 ! ! A23 A(4,5,9) 115.792 115.7213 118.9969 estimate D2E/DX2 ! ! A24 A(6,5,9) 117.9687 118.9969 115.7213 estimate D2E/DX2 ! ! A25 A(1,6,5) 83.7388 60.836 100.0 estimate D2E/DX2 ! ! A26 A(1,6,10) 110.4491 112.1496 111.4189 estimate D2E/DX2 ! ! A27 A(1,6,11) 103.0454 98.0621 112.9084 estimate D2E/DX2 ! ! A28 A(5,6,10) 124.036 121.639 112.8934 estimate D2E/DX2 ! ! A29 A(5,6,11) 123.9365 121.8744 113.0544 estimate D2E/DX2 ! ! A30 A(10,6,11) 105.6918 116.4859 106.6687 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 108.1744 98.6971 118.7766 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -71.4242 -80.5287 -60.4718 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -157.376 179.6126 -122.7349 estimate D2E/DX2 ! ! D4 D(7,1,2,8) 23.0254 0.3868 58.0168 estimate D2E/DX2 ! ! D5 D(12,1,2,3) 4.7952 -0.7011 -1.5293 estimate D2E/DX2 ! ! D6 D(12,1,2,8) -174.8034 -179.9269 179.2224 estimate D2E/DX2 ! ! D7 D(2,1,6,5) -0.7408 0.0 0.0 estimate D2E/DX2 ! ! D8 D(2,1,6,10) -124.7988 -114.9241 119.5704 estimate D2E/DX2 ! ! D9 D(2,1,6,11) 122.7004 122.1211 -120.4116 estimate D2E/DX2 ! ! D10 D(7,1,6,5) -121.1382 -122.1211 -119.5704 estimate D2E/DX2 ! ! D11 D(7,1,6,10) 114.8038 122.9548 0.0 estimate D2E/DX2 ! ! D12 D(7,1,6,11) 2.303 0.0 120.018 estimate D2E/DX2 ! ! D13 D(12,1,6,5) 118.2233 114.9241 120.4116 estimate D2E/DX2 ! ! D14 D(12,1,6,10) -5.8347 0.0 -120.018 estimate D2E/DX2 ! ! D15 D(12,1,6,11) -118.3355 -122.9548 0.0 estimate D2E/DX2 ! ! D16 D(1,2,3,4) -109.1376 -118.7766 -98.6971 estimate D2E/DX2 ! ! D17 D(1,2,3,13) 144.1145 122.7349 -179.6126 estimate D2E/DX2 ! ! D18 D(1,2,3,14) 7.3756 1.5293 0.7011 estimate D2E/DX2 ! ! D19 D(8,2,3,4) 70.4615 60.4718 80.5287 estimate D2E/DX2 ! ! D20 D(8,2,3,13) -36.2864 -58.0168 -0.3868 estimate D2E/DX2 ! ! D21 D(8,2,3,14) -173.0253 -179.2224 179.9269 estimate D2E/DX2 ! ! D22 D(2,3,4,5) -0.8558 0.0 0.0 estimate D2E/DX2 ! ! D23 D(2,3,4,15) 117.1108 120.4116 114.9241 estimate D2E/DX2 ! ! D24 D(2,3,4,16) -119.293 -119.5704 -122.1211 estimate D2E/DX2 ! ! D25 D(13,3,4,5) 118.4654 119.5704 122.1211 estimate D2E/DX2 ! ! D26 D(13,3,4,15) -123.568 -120.018 -122.9548 estimate D2E/DX2 ! ! D27 D(13,3,4,16) 0.0282 0.0 0.0 estimate D2E/DX2 ! ! D28 D(14,3,4,5) -118.0177 -120.4116 -114.9241 estimate D2E/DX2 ! ! D29 D(14,3,4,15) -0.0512 0.0 0.0 estimate D2E/DX2 ! ! D30 D(14,3,4,16) 123.5451 120.018 122.9548 estimate D2E/DX2 ! ! D31 D(3,4,5,6) 105.3765 118.7766 98.6971 estimate D2E/DX2 ! ! D32 D(3,4,5,9) -68.7522 -60.4718 -80.5287 estimate D2E/DX2 ! ! D33 D(15,4,5,6) -9.0278 -1.5293 -0.7011 estimate D2E/DX2 ! ! D34 D(15,4,5,9) 176.8436 179.2224 -179.9269 estimate D2E/DX2 ! ! D35 D(16,4,5,6) -149.0293 -122.7349 179.6126 estimate D2E/DX2 ! ! D36 D(16,4,5,9) 36.842 58.0168 0.3868 estimate D2E/DX2 ! ! D37 D(4,5,6,1) -105.9427 -98.6971 -118.7766 estimate D2E/DX2 ! ! D38 D(4,5,6,10) 4.5463 0.7011 122.7349 estimate D2E/DX2 ! ! D39 D(4,5,6,11) 152.5278 -179.6126 1.5293 estimate D2E/DX2 ! ! D40 D(9,5,6,1) 68.0714 80.5287 60.4718 estimate D2E/DX2 ! ! D41 D(9,5,6,10) 178.5604 179.9269 -58.0168 estimate D2E/DX2 ! ! D42 D(9,5,6,11) -33.4581 -0.3868 -179.2224 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 0.095730 2.695765 1.138746 2 6 0 -0.609478 1.721775 0.375139 3 6 0 -0.865392 0.384939 0.788335 4 6 0 0.782952 -0.122899 -0.951338 5 6 0 0.742475 1.288828 -1.081008 6 6 0 1.732773 2.190433 -0.638978 7 1 0 -0.040618 3.766329 0.964078 8 1 0 -0.977790 2.022179 -0.607836 9 1 0 -0.186086 1.702906 -1.479065 10 1 0 2.688490 1.884774 -0.202872 11 1 0 1.913959 3.167617 -1.092342 12 1 0 0.560713 2.430359 2.091851 13 1 0 -1.807018 -0.101942 0.520950 14 1 0 -0.603338 0.112855 1.814179 15 1 0 1.704808 -0.599386 -0.607538 16 1 0 0.299052 -0.751356 -1.703728 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424455 0.000000 3 C 2.527145 1.422447 0.000000 4 C 3.575695 2.664813 2.449775 0.000000 5 C 2.706485 2.033614 2.626156 1.418248 0.000000 6 C 2.468922 2.595037 3.470950 2.520166 1.410309 7 H 1.093255 2.202419 3.484959 4.412842 3.306602 8 H 2.157942 1.091849 2.154642 2.796348 1.928991 9 H 2.813916 1.902022 2.709169 2.133329 1.091849 10 H 3.029860 3.352202 3.982722 2.867408 2.216585 11 H 2.916566 3.257559 4.359476 3.482320 2.214125 12 H 1.093187 2.195117 2.813659 3.978633 3.376858 13 H 3.439373 2.186620 1.093255 2.979264 3.316689 14 H 2.759770 2.158587 1.093187 3.102494 3.402387 15 H 4.061608 3.421895 3.085982 1.093187 2.171546 16 H 4.472543 3.356113 2.976150 1.093255 2.178705 6 7 8 9 10 6 C 0.000000 7 H 2.863241 0.000000 8 H 2.715959 2.528094 0.000000 9 H 2.150685 3.201221 1.219742 0.000000 10 H 1.094080 3.514264 3.691136 3.150386 0.000000 11 H 1.092362 2.899601 3.147854 2.589424 1.742626 12 H 2.981395 1.848861 3.133993 3.719992 3.176610 13 H 4.373847 4.275518 2.544340 3.144035 4.967952 14 H 3.973880 3.793046 3.106748 3.680736 4.247861 15 H 2.790137 4.957414 3.750858 3.104125 2.702302 16 H 3.441420 5.257569 3.244040 2.511819 3.861497 11 12 13 14 15 11 H 0.000000 12 H 3.537501 0.000000 13 H 5.209452 3.806105 0.000000 14 H 4.910827 2.608245 1.779726 0.000000 15 H 3.803826 4.216042 3.722077 3.420459 0.000000 16 H 4.282530 4.959657 3.131526 3.733208 1.789100 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 -1.518306 0.957224 0.191937 2 6 0 -0.981204 -0.211981 -0.419250 3 6 0 -0.898526 -1.492741 0.194080 4 6 0 1.494431 -0.968537 0.213274 5 6 0 1.009144 0.205273 -0.417673 6 6 0 0.894806 1.478986 0.176932 7 1 0 -1.890898 1.793738 -0.405246 8 1 0 -0.596616 -0.117318 -1.436731 9 1 0 0.608231 0.072325 -1.424514 10 1 0 1.240839 1.716410 1.187329 11 1 0 0.940587 2.418004 -0.379311 12 1 0 -1.840310 0.945079 1.236554 13 1 0 -1.046445 -2.397555 -0.401435 14 1 0 -1.385484 -1.622185 1.164221 15 1 0 1.955410 -0.889665 1.201371 16 1 0 2.012614 -1.728177 -0.378028 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2815433 3.7351070 2.2944582 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 225.7745555588 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= 2.57D-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. EnCoef did 7 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.398375444 A.U. after 16 cycles NFock= 16 Conv=0.71D-08 -V/T= 2.0097 ********************************************************************** 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 -- -10.19375 -10.18971 -10.18956 -10.18554 -10.18451 Alpha occ. eigenvalues -- -10.18210 -0.81880 -0.74198 -0.67630 -0.64311 Alpha occ. eigenvalues -- -0.60913 -0.51841 -0.48345 -0.43841 -0.43173 Alpha occ. eigenvalues -- -0.40586 -0.38535 -0.37820 -0.35998 -0.34910 Alpha occ. eigenvalues -- -0.30541 -0.20366 -0.18193 Alpha virt. eigenvalues -- -0.03650 -0.03225 0.07279 0.12044 0.12293 Alpha virt. eigenvalues -- 0.13978 0.16485 0.16839 0.17349 0.17740 Alpha virt. eigenvalues -- 0.18076 0.20805 0.27915 0.28733 0.33693 Alpha virt. eigenvalues -- 0.36441 0.40471 0.46732 0.46907 0.53386 Alpha virt. eigenvalues -- 0.54802 0.56269 0.58899 0.60771 0.61965 Alpha virt. eigenvalues -- 0.62751 0.63713 0.65462 0.72468 0.75866 Alpha virt. eigenvalues -- 0.78690 0.79924 0.80550 0.84933 0.85729 Alpha virt. eigenvalues -- 0.86225 0.87330 0.88500 0.91904 0.93183 Alpha virt. eigenvalues -- 0.93809 0.96705 0.98377 0.99781 1.10372 Alpha virt. eigenvalues -- 1.13472 1.21687 1.24293 1.25337 1.35641 Alpha virt. eigenvalues -- 1.37639 1.46641 1.57111 1.58991 1.72123 Alpha virt. eigenvalues -- 1.74929 1.78411 1.84410 1.84915 1.89749 Alpha virt. eigenvalues -- 1.94639 1.95899 1.97320 1.99457 2.03195 Alpha virt. eigenvalues -- 2.08361 2.15077 2.15694 2.26196 2.28389 Alpha virt. eigenvalues -- 2.30574 2.36847 2.37354 2.40490 2.50618 Alpha virt. eigenvalues -- 2.53498 2.54904 2.75459 2.76954 2.82402 Alpha virt. eigenvalues -- 2.88058 4.14981 4.21895 4.25088 4.33128 Alpha virt. eigenvalues -- 4.43397 4.67304 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.119331 0.593854 -0.037722 -0.003938 -0.045625 0.010963 2 C 0.593854 4.984019 0.568367 -0.040796 -0.200340 -0.047412 3 C -0.037722 0.568367 5.140478 0.041059 -0.047860 -0.006036 4 C -0.003938 -0.040796 0.041059 5.115019 0.574254 -0.040172 5 C -0.045625 -0.200340 -0.047860 0.574254 4.965096 0.596460 6 C 0.010963 -0.047412 -0.006036 -0.040172 0.596460 5.154230 7 H 0.364927 -0.026737 0.003985 -0.000070 -0.000087 0.001395 8 H -0.054290 0.410205 -0.060037 0.004407 -0.067046 0.000309 9 H 0.003204 -0.062536 0.002472 -0.059989 0.411898 -0.061442 10 H 0.000338 0.000220 0.000410 -0.007877 -0.030038 0.367882 11 H 0.000452 -0.000280 -0.000002 0.003876 -0.024166 0.363619 12 H 0.369499 -0.033169 -0.008270 0.000442 -0.000040 -0.000826 13 H 0.003815 -0.026642 0.365711 -0.000640 -0.000157 0.000036 14 H -0.008963 -0.036131 0.368987 0.001046 0.000642 0.000466 15 H 0.000427 0.000321 0.000144 0.369079 -0.035442 -0.008644 16 H -0.000039 -0.000024 -0.000296 0.364053 -0.026363 0.004118 7 8 9 10 11 12 1 C 0.364927 -0.054290 0.003204 0.000338 0.000452 0.369499 2 C -0.026737 0.410205 -0.062536 0.000220 -0.000280 -0.033169 3 C 0.003985 -0.060037 0.002472 0.000410 -0.000002 -0.008270 4 C -0.000070 0.004407 -0.059989 -0.007877 0.003876 0.000442 5 C -0.000087 -0.067046 0.411898 -0.030038 -0.024166 -0.000040 6 C 0.001395 0.000309 -0.061442 0.367882 0.363619 -0.000826 7 H 0.552934 -0.005414 0.000689 0.000258 -0.000912 -0.041113 8 H -0.005414 0.668374 -0.053746 -0.000405 0.000814 0.005288 9 H 0.000689 -0.053746 0.680449 0.005303 -0.005635 -0.000376 10 H 0.000258 -0.000405 0.005303 0.569189 -0.053086 -0.000875 11 H -0.000912 0.000814 -0.005635 -0.053086 0.566818 0.000302 12 H -0.041113 0.005288 -0.000376 -0.000875 0.000302 0.556373 13 H -0.000191 -0.005997 0.000804 0.000003 -0.000001 -0.000020 14 H 0.000022 0.005779 -0.000433 -0.000057 0.000005 0.005303 15 H 0.000004 -0.000397 0.005903 0.004535 -0.000027 -0.000066 16 H 0.000000 0.000577 -0.006340 0.000014 -0.000192 0.000002 13 14 15 16 1 C 0.003815 -0.008963 0.000427 -0.000039 2 C -0.026642 -0.036131 0.000321 -0.000024 3 C 0.365711 0.368987 0.000144 -0.000296 4 C -0.000640 0.001046 0.369079 0.364053 5 C -0.000157 0.000642 -0.035442 -0.026363 6 C 0.000036 0.000466 -0.008644 0.004118 7 H -0.000191 0.000022 0.000004 0.000000 8 H -0.005997 0.005779 -0.000397 0.000577 9 H 0.000804 -0.000433 0.005903 -0.006340 10 H 0.000003 -0.000057 0.004535 0.000014 11 H -0.000001 0.000005 -0.000027 -0.000192 12 H -0.000020 0.005303 -0.000066 0.000002 13 H 0.564551 -0.047645 0.000215 -0.000686 14 H -0.047645 0.572352 -0.000654 0.000194 15 H 0.000215 -0.000654 0.570050 -0.047055 16 H -0.000686 0.000194 -0.047055 0.564954 Mulliken charges: 1 1 C -0.316235 2 C -0.082920 3 C -0.331390 4 C -0.319755 5 C -0.071187 6 C -0.334945 7 H 0.150309 8 H 0.151579 9 H 0.139775 10 H 0.144186 11 H 0.148417 12 H 0.147547 13 H 0.146845 14 H 0.139086 15 H 0.141606 16 H 0.147083 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.018379 2 C 0.068659 3 C -0.045460 4 C -0.031066 5 C 0.068588 6 C -0.042343 Electronic spatial extent (au): = 607.6404 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0647 Y= 0.3372 Z= -0.4495 Tot= 0.5656 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.7198 YY= -36.8710 ZZ= -36.3112 XY= -0.9796 XZ= -0.0560 YZ= 0.4891 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.7525 YY= 1.0964 ZZ= 1.6561 XY= -0.9796 XZ= -0.0560 YZ= 0.4891 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.3569 YYY= 2.8320 ZZZ= -0.2557 XYY= -0.7349 XXY= -1.0480 XXZ= 4.4799 XZZ= -0.3629 YZZ= 0.5429 YYZ= -2.3538 XYZ= 1.7946 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -410.6923 YYYY= -335.6866 ZZZZ= -94.8254 XXXY= -14.5469 XXXZ= -0.0562 YYYX= 5.6520 YYYZ= 2.0297 ZZZX= -0.3592 ZZZY= 1.3038 XXYY= -112.9288 XXZZ= -77.8477 YYZZ= -73.1597 XXYZ= 0.1786 YYXZ= 0.5884 ZZXY= -0.2745 N-N= 2.257745555588D+02 E-N=-9.933410103451D+02 KE= 2.321416292139D+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 -0.025729666 -0.027840406 -0.014561698 2 6 -0.064284546 0.027802621 0.108635592 3 6 -0.006285654 0.030258365 0.009686594 4 6 0.014578231 0.022842408 -0.013472159 5 6 0.093274738 -0.028639608 -0.066346205 6 6 0.004096408 -0.016967118 -0.022326452 7 1 0.005151177 -0.006043453 -0.006579678 8 1 -0.035091397 0.012818015 0.045043884 9 1 0.043125937 -0.012478059 -0.040862819 10 1 -0.008911908 -0.012688966 0.004254116 11 1 -0.019903328 0.002936373 0.003362738 12 1 -0.002403534 -0.001681813 -0.004639346 13 1 0.008605073 -0.000887630 -0.015351299 14 1 0.009992869 0.000491360 -0.004369261 15 1 -0.003253012 0.004973510 0.008410766 16 1 -0.012961388 0.005104402 0.009115229 ------------------------------------------------------------------- Cartesian Forces: Max 0.108635592 RMS 0.030200833 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.086096376 RMS 0.027769365 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 --- 0.00725 0.01765 0.01779 0.01910 0.03149 Eigenvalues --- 0.03248 0.03750 0.03837 0.04885 0.04914 Eigenvalues --- 0.05040 0.05221 0.05517 0.05891 0.07093 Eigenvalues --- 0.07497 0.07653 0.07875 0.08210 0.08676 Eigenvalues --- 0.08877 0.10141 0.10189 0.12448 0.15920 Eigenvalues --- 0.15998 0.17478 0.21946 0.34345 0.34438 Eigenvalues --- 0.34439 0.34439 0.34446 0.34447 0.34447 Eigenvalues --- 0.34541 0.34600 0.34600 0.37971 0.40264 Eigenvalues --- 0.42115 0.430271000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D29 D30 D26 D14 D15 1 0.22951 0.22226 0.22175 0.22141 0.22001 D11 D12 D27 D23 D28 1 0.21963 0.21824 0.21450 0.20156 0.20135 QST in optimization variable space. Eigenvectors 1 and 12 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.06627 -0.06627 0.00630 0.05221 2 R2 -0.54148 0.54148 0.00195 0.01765 3 R3 0.00374 -0.00374 -0.01994 0.01779 4 R4 0.00274 -0.00274 0.02030 0.01910 5 R5 -0.04454 0.04454 -0.03882 0.03149 6 R6 0.00000 0.00000 0.03530 0.03248 7 R7 0.54132 -0.54132 0.00030 0.03750 8 R8 -0.00374 0.00374 0.05837 0.03837 9 R9 -0.00274 0.00274 0.00509 0.04885 10 R10 -0.05776 0.05776 -0.00141 0.04914 11 R11 -0.00274 0.00274 0.00183 0.05040 12 R12 -0.00374 0.00374 0.00001 0.00725 13 R13 0.03629 -0.03629 0.00051 0.05517 14 R14 0.00000 0.00000 -0.00139 0.05891 15 R15 0.00326 -0.00326 0.00600 0.07093 16 R16 0.00322 -0.00322 -0.00856 0.07497 17 A1 0.07642 -0.07642 -0.00008 0.07653 18 A2 -0.01149 0.01149 0.00157 0.07875 19 A3 -0.00230 0.00230 0.00719 0.08210 20 A4 0.03189 -0.03189 -0.00377 0.08676 21 A5 -0.01559 0.01559 0.00539 0.08877 22 A6 -0.01423 0.01423 -0.00597 0.10141 23 A7 0.00743 -0.00743 -0.06559 0.10189 24 A8 -0.01226 0.01226 -0.00842 0.12448 25 A9 0.00483 -0.00483 0.00050 0.15920 26 A10 -0.08759 0.08759 0.00342 0.15998 27 A11 0.03368 -0.03368 -0.00001 0.17478 28 A12 0.01935 -0.01935 0.04783 0.21946 29 A13 -0.02785 0.02785 -0.00128 0.34345 30 A14 0.01396 -0.01396 0.00032 0.34438 31 A15 0.01909 -0.01909 -0.00335 0.34439 32 A16 -0.10974 0.10974 -0.00137 0.34439 33 A17 0.00719 -0.00719 -0.00021 0.34446 34 A18 -0.01502 0.01502 -0.00253 0.34447 35 A19 0.03400 -0.03400 -0.00107 0.34447 36 A20 0.02564 -0.02564 -0.00104 0.34541 37 A21 0.01734 -0.01734 -0.01259 0.34600 38 A22 0.00855 -0.00855 -0.01326 0.34600 39 A23 -0.00020 0.00020 -0.00971 0.37971 40 A24 -0.01045 0.01045 -0.01328 0.40264 41 A25 0.14725 -0.14725 -0.02422 0.42115 42 A26 0.02842 -0.02842 -0.04263 0.43027 43 A27 0.07132 -0.07132 0.000001000.00000 44 A28 0.03870 -0.03870 0.000001000.00000 45 A29 0.03488 -0.03488 0.000001000.00000 46 A30 -0.18836 0.18836 0.000001000.00000 47 D1 0.04314 -0.04314 0.000001000.00000 48 D2 0.04352 -0.04352 0.000001000.00000 49 D3 0.12837 -0.12837 0.000001000.00000 50 D4 0.12875 -0.12875 0.000001000.00000 51 D5 0.01802 -0.01802 0.000001000.00000 52 D6 0.01839 -0.01839 0.000001000.00000 53 D7 -0.00426 0.00426 0.000001000.00000 54 D8 -0.10458 0.10458 0.000001000.00000 55 D9 0.06331 -0.06331 0.000001000.00000 56 D10 0.00569 -0.00569 0.000001000.00000 57 D11 -0.09462 0.09462 0.000001000.00000 58 D12 0.07326 -0.07326 0.000001000.00000 59 D13 0.01279 -0.01279 0.000001000.00000 60 D14 -0.08752 0.08752 0.000001000.00000 61 D15 0.08036 -0.08036 0.000001000.00000 62 D16 0.04743 -0.04743 0.000001000.00000 63 D17 0.12810 -0.12810 0.000001000.00000 64 D18 0.02008 -0.02008 0.000001000.00000 65 D19 0.04699 -0.04699 0.000001000.00000 66 D20 0.12766 -0.12766 0.000001000.00000 67 D21 0.01964 -0.01964 0.000001000.00000 68 D22 -0.01033 0.01033 0.000001000.00000 69 D23 -0.02243 0.02243 0.000001000.00000 70 D24 -0.00640 0.00640 0.000001000.00000 71 D25 -0.00233 0.00233 0.000001000.00000 72 D26 -0.01444 0.01444 0.000001000.00000 73 D27 0.00160 -0.00160 0.000001000.00000 74 D28 0.01040 -0.01040 0.000001000.00000 75 D29 -0.00171 0.00171 0.000001000.00000 76 D30 0.01433 -0.01433 0.000001000.00000 77 D31 -0.07748 0.07748 0.000001000.00000 78 D32 -0.05199 0.05199 0.000001000.00000 79 D33 -0.02921 0.02921 0.000001000.00000 80 D34 -0.00372 0.00372 0.000001000.00000 81 D35 -0.15523 0.15523 0.000001000.00000 82 D36 -0.12975 0.12975 0.000001000.00000 83 D37 -0.03868 0.03868 0.000001000.00000 84 D38 0.10120 -0.10120 0.000001000.00000 85 D39 -0.22337 0.22337 0.000001000.00000 86 D40 -0.06410 0.06410 0.000001000.00000 87 D41 0.07579 -0.07579 0.000001000.00000 88 D42 -0.24879 0.24879 0.000001000.00000 RFO step: Lambda0=5.295659206D-02 Lambda=-9.27794579D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.043 Iteration 1 RMS(Cart)= 0.03610969 RMS(Int)= 0.00105542 Iteration 2 RMS(Cart)= 0.00148951 RMS(Int)= 0.00040282 Iteration 3 RMS(Cart)= 0.00000049 RMS(Int)= 0.00040282 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69183 -0.06599 0.00000 0.02099 0.02056 2.71239 R2 4.66559 0.08610 0.00000 -0.18051 -0.18037 4.48521 R3 2.06595 -0.00551 0.00000 0.00108 0.00108 2.06703 R4 2.06582 -0.00465 0.00000 0.00076 0.00076 2.06658 R5 2.68803 -0.04212 0.00000 -0.01775 -0.01795 2.67008 R6 2.06330 -0.02519 0.00000 -0.00123 -0.00123 2.06207 R7 4.62940 0.07889 0.00000 0.20732 0.20719 4.83660 R8 2.06595 -0.00326 0.00000 -0.00150 -0.00150 2.06445 R9 2.06582 -0.00183 0.00000 -0.00107 -0.00107 2.06475 R10 2.68010 -0.04664 0.00000 -0.02263 -0.02240 2.65770 R11 2.06582 -0.00227 0.00000 -0.00110 -0.00110 2.06473 R12 2.06595 -0.00346 0.00000 -0.00151 -0.00151 2.06444 R13 2.66510 -0.04899 0.00000 0.01109 0.01150 2.67660 R14 2.06330 -0.02651 0.00000 -0.00129 -0.00129 2.06201 R15 2.06751 -0.00254 0.00000 0.00105 0.00105 2.06856 R16 2.06427 -0.00208 0.00000 0.00106 0.00106 2.06532 A1 1.37181 0.03474 0.00000 0.03154 0.03141 1.40322 A2 2.12020 -0.00169 0.00000 -0.00441 -0.00484 2.11536 A3 2.10825 -0.00674 0.00000 -0.00134 -0.00150 2.10675 A4 1.73968 0.01148 0.00000 0.01267 0.01285 1.75253 A5 1.87135 -0.04110 0.00000 -0.00964 -0.00963 1.86172 A6 2.01539 0.00639 0.00000 -0.00473 -0.00484 2.01054 A7 2.18458 0.04610 0.00000 0.00527 0.00505 2.18963 A8 2.05047 -0.02783 0.00000 -0.00611 -0.00600 2.04447 A9 2.04812 -0.01836 0.00000 0.00082 0.00093 2.04905 A10 1.43789 0.03715 0.00000 -0.02717 -0.02757 1.41032 A11 2.09724 -0.00658 0.00000 0.01152 0.01115 2.10838 A12 2.05259 -0.01075 0.00000 0.00595 0.00595 2.05854 A13 1.88970 0.00891 0.00000 -0.00915 -0.00879 1.88091 A14 2.04149 -0.04458 0.00000 0.00041 0.00048 2.04197 A15 1.90195 0.01419 0.00000 0.00791 0.00766 1.90961 A16 1.40948 0.03372 0.00000 -0.03533 -0.03507 1.37440 A17 2.02019 -0.04319 0.00000 -0.00185 -0.00156 2.01863 A18 1.88606 0.01009 0.00000 -0.00455 -0.00475 1.88131 A19 2.07909 -0.00788 0.00000 0.01140 0.01089 2.08998 A20 2.09053 -0.00702 0.00000 0.00863 0.00824 2.09877 A21 1.91679 0.01291 0.00000 0.00721 0.00703 1.92382 A22 2.19896 0.04140 0.00000 0.00526 0.00530 2.20426 A23 2.02095 -0.02220 0.00000 -0.00133 -0.00139 2.01956 A24 2.05894 -0.02044 0.00000 -0.00486 -0.00487 2.05407 A25 1.46152 0.03170 0.00000 0.05671 0.05649 1.51800 A26 1.92770 -0.04347 0.00000 0.00574 0.00463 1.93233 A27 1.79848 0.00950 0.00000 0.02659 0.02568 1.82416 A28 2.16484 -0.00968 0.00000 0.01270 0.01141 2.17625 A29 2.16310 -0.00732 0.00000 0.01178 0.00949 2.17260 A30 1.84467 0.01521 0.00000 -0.06619 -0.06617 1.77850 D1 1.88800 -0.05494 0.00000 0.00792 0.00792 1.89592 D2 -1.24659 -0.03701 0.00000 0.01047 0.01053 -1.23606 D3 -2.74673 -0.02031 0.00000 0.04245 0.04234 -2.70439 D4 0.40187 -0.00237 0.00000 0.04500 0.04495 0.44682 D5 0.08369 -0.02708 0.00000 0.00126 0.00125 0.08494 D6 -3.05089 -0.00915 0.00000 0.00381 0.00386 -3.04704 D7 -0.01293 -0.00177 0.00000 -0.00184 -0.00180 -0.01473 D8 -2.17815 0.00191 0.00000 -0.03748 -0.03761 -2.21576 D9 2.14153 -0.00258 0.00000 0.02247 0.02340 2.16492 D10 -2.11426 -0.00126 0.00000 0.00187 0.00153 -2.11273 D11 2.00370 0.00242 0.00000 -0.03377 -0.03428 1.96942 D12 0.04020 -0.00207 0.00000 0.02617 0.02673 0.06692 D13 2.06339 0.00201 0.00000 0.00497 0.00475 2.06813 D14 -0.10183 0.00569 0.00000 -0.03067 -0.03106 -0.13290 D15 -2.06534 0.00120 0.00000 0.02928 0.02995 -2.03540 D16 -1.90481 0.05516 0.00000 0.02476 0.02484 -1.87997 D17 2.51527 0.02403 0.00000 0.05034 0.05059 2.56587 D18 0.12873 0.02264 0.00000 0.01183 0.01177 0.14050 D19 1.22979 0.03721 0.00000 0.02219 0.02220 1.25198 D20 -0.63332 0.00608 0.00000 0.04777 0.04795 -0.58537 D21 -3.01986 0.00469 0.00000 0.00925 0.00913 -3.01074 D22 -0.01494 -0.00223 0.00000 -0.00389 -0.00376 -0.01870 D23 2.04397 0.00141 0.00000 -0.00758 -0.00748 2.03649 D24 -2.08206 -0.00430 0.00000 -0.00302 -0.00310 -2.08516 D25 2.06761 0.00241 0.00000 -0.00030 -0.00016 2.06745 D26 -2.15667 0.00604 0.00000 -0.00399 -0.00388 -2.16055 D27 0.00049 0.00034 0.00000 0.00058 0.00050 0.00099 D28 -2.05980 -0.00386 0.00000 0.00303 0.00317 -2.05663 D29 -0.00089 -0.00023 0.00000 -0.00066 -0.00055 -0.00144 D30 2.15627 -0.00593 0.00000 0.00390 0.00383 2.16010 D31 1.83917 -0.05362 0.00000 -0.03512 -0.03465 1.80451 D32 -1.19995 -0.03734 0.00000 -0.02389 -0.02358 -1.22353 D33 -0.15756 -0.02163 0.00000 -0.01484 -0.01458 -0.17215 D34 3.08650 -0.00535 0.00000 -0.00360 -0.00351 3.08299 D35 -2.60105 -0.02344 0.00000 -0.05983 -0.05970 -2.66075 D36 0.64301 -0.00715 0.00000 -0.04859 -0.04862 0.59439 D37 -1.84905 0.05572 0.00000 -0.00622 -0.00631 -1.85536 D38 0.07935 0.02318 0.00000 0.04103 0.04129 0.12064 D39 2.66211 0.02338 0.00000 -0.07625 -0.07662 2.58549 D40 1.18807 0.03912 0.00000 -0.01747 -0.01738 1.17069 D41 3.11647 0.00659 0.00000 0.02977 0.03022 -3.13650 D42 -0.58395 0.00679 0.00000 -0.08751 -0.08769 -0.67165 Item Value Threshold Converged? Maximum Force 0.086096 0.000450 NO RMS Force 0.027769 0.000300 NO Maximum Displacement 0.093526 0.001800 NO RMS Displacement 0.036900 0.001200 NO Predicted change in Energy=-2.307203D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.130325 2.693344 1.117993 2 6 0 -0.622270 1.716132 0.383937 3 6 0 -0.904718 0.402188 0.820050 4 6 0 0.817705 -0.131182 -0.996372 5 6 0 0.743138 1.269989 -1.091823 6 6 0 1.693947 2.195852 -0.596929 7 1 0 -0.014533 3.764259 0.948859 8 1 0 -0.999685 2.011973 -0.596244 9 1 0 -0.187790 1.667893 -1.498871 10 1 0 2.664198 1.923929 -0.169266 11 1 0 1.913298 3.162839 -1.056602 12 1 0 0.610205 2.432370 2.065381 13 1 0 -1.841238 -0.089021 0.545984 14 1 0 -0.641724 0.135729 1.846524 15 1 0 1.740386 -0.602605 -0.649655 16 1 0 0.329991 -0.760511 -1.744393 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.435333 0.000000 3 C 2.531695 1.412948 0.000000 4 C 3.594576 2.718704 2.559417 0.000000 5 C 2.699030 2.059430 2.669038 1.406396 0.000000 6 C 2.373472 2.560682 3.460942 2.518420 1.416397 7 H 1.093824 2.209820 3.480308 4.432945 3.310563 8 H 2.163284 1.091201 2.146233 2.838331 1.957951 9 H 2.828555 1.932891 2.737405 2.121367 1.091167 10 H 2.944409 3.339174 4.003948 2.883941 2.229174 11 H 2.851014 3.255337 4.368550 3.471962 2.225622 12 H 1.093588 2.204369 2.822673 3.998647 3.367007 13 H 3.457717 2.184198 1.092459 3.074186 3.347883 14 H 2.769153 2.153419 1.092619 3.206747 3.440678 15 H 4.071874 3.467997 3.188451 1.092607 2.167169 16 H 4.490237 3.401522 3.074531 1.092454 2.172434 6 7 8 9 10 6 C 0.000000 7 H 2.787161 0.000000 8 H 2.699901 2.535424 0.000000 9 H 2.152481 3.227406 1.261864 0.000000 10 H 1.094634 3.436949 3.689729 3.157093 0.000000 11 H 1.092921 2.846069 3.165737 2.616302 1.698856 12 H 2.884152 1.846848 3.138905 3.731637 3.077506 13 H 4.361700 4.283332 2.535167 3.162605 4.986231 14 H 3.958526 3.790172 3.100894 3.707459 4.264995 15 H 2.799339 4.970361 3.787725 3.097449 2.732687 16 H 3.452120 5.276916 3.282218 2.495100 3.890470 11 12 13 14 15 11 H 0.000000 12 H 3.460984 0.000000 13 H 5.219139 3.830868 0.000000 14 H 4.911178 2.624840 1.783466 0.000000 15 H 3.791315 4.226086 3.810689 3.528525 0.000000 16 H 4.286326 4.978693 3.226602 3.826507 1.792372 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 -1.506760 0.940374 0.186914 2 6 0 -0.984295 -0.251620 -0.418362 3 6 0 -0.910727 -1.520126 0.199620 4 6 0 1.574803 -0.909969 0.221129 5 6 0 1.021679 0.214554 -0.417190 6 6 0 0.802907 1.486609 0.166073 7 1 0 -1.908247 1.755767 -0.421684 8 1 0 -0.604961 -0.166971 -1.437999 9 1 0 0.638698 0.046197 -1.424973 10 1 0 1.140361 1.780240 1.165137 11 1 0 0.855563 2.433604 -0.376977 12 1 0 -1.820367 0.943391 1.234568 13 1 0 -1.024313 -2.435215 -0.386195 14 1 0 -1.398798 -1.646543 1.168960 15 1 0 2.027433 -0.804073 1.209918 16 1 0 2.108983 -1.665327 -0.359856 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2871106 3.6916043 2.2785260 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 225.3304616322 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= 2.62D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Cope Rearragement Tutorial\Optimisationchairboat\B3LYP OPTIMISATIONS\qloQSTt2trial2modifiedOPTFREQB3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999905 0.004787 0.000876 -0.012904 Ang= 1.58 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) = -234.406607597 A.U. after 15 cycles NFock= 15 Conv=0.72D-08 -V/T= 2.0098 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 -0.008976806 -0.024999234 -0.021379790 2 6 -0.067112419 0.012012425 0.102109405 3 6 -0.012449765 0.042610348 0.015760450 4 6 0.022689959 0.028758594 -0.023175624 5 6 0.079829977 -0.041887292 -0.063640466 6 6 0.009041671 -0.002403651 -0.006678103 7 1 0.003100132 -0.006629362 -0.005624348 8 1 -0.030710236 0.012316401 0.040539518 9 1 0.038891501 -0.010516963 -0.036662695 10 1 -0.009677182 -0.017463806 0.006050062 11 1 -0.023441217 0.003393930 -0.000875219 12 1 -0.003296152 -0.001844087 -0.004697148 13 1 0.009399216 -0.002218393 -0.016383365 14 1 0.009763173 0.000104938 -0.003918289 15 1 -0.003010543 0.004619744 0.008511711 16 1 -0.014041307 0.004146410 0.010063902 ------------------------------------------------------------------- Cartesian Forces: Max 0.102109405 RMS 0.028997105 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.082639008 RMS 0.025532245 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 --- -0.04318 0.00719 0.01757 0.01765 0.01897 Eigenvalues --- 0.02994 0.03154 0.03730 0.03855 0.04730 Eigenvalues --- 0.04853 0.05056 0.05800 0.05913 0.06468 Eigenvalues --- 0.07382 0.07445 0.07890 0.08170 0.08675 Eigenvalues --- 0.08762 0.10099 0.10244 0.12387 0.15891 Eigenvalues --- 0.15995 0.17513 0.21734 0.34340 0.34438 Eigenvalues --- 0.34439 0.34439 0.34446 0.34447 0.34447 Eigenvalues --- 0.34529 0.34563 0.34600 0.37878 0.38688 Eigenvalues --- 0.40743 0.427711000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D42 D39 A30 1 0.52614 -0.52228 -0.25961 -0.23611 -0.21459 D35 A25 D36 D17 D20 1 -0.15282 0.14892 -0.12907 0.12769 0.12621 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06474 0.06474 0.00960 -0.04318 2 R2 -0.52228 -0.52228 -0.00031 0.00719 3 R3 0.00357 0.00357 -0.01860 0.01757 4 R4 0.00261 0.00261 0.01377 0.01765 5 R5 -0.04342 -0.04342 0.01863 0.01897 6 R6 -0.00019 -0.00019 0.04828 0.02994 7 R7 0.52614 0.52614 -0.02139 0.03154 8 R8 -0.00363 -0.00363 0.02973 0.03730 9 R9 -0.00266 -0.00266 0.03175 0.03855 10 R10 -0.05732 -0.05732 -0.00495 0.04730 11 R11 -0.00266 -0.00266 0.00143 0.04853 12 R12 -0.00363 -0.00363 0.00223 0.05056 13 R13 0.03289 0.03289 -0.00769 0.05800 14 R14 -0.00020 -0.00020 0.00118 0.05913 15 R15 0.00312 0.00312 0.01744 0.06468 16 R16 0.00309 0.00309 0.00647 0.07382 17 A1 0.06893 0.06893 -0.00026 0.07445 18 A2 -0.01340 -0.01340 0.00729 0.07890 19 A3 -0.00235 -0.00235 -0.00740 0.08170 20 A4 0.03649 0.03649 0.00175 0.08675 21 A5 -0.01220 -0.01220 -0.00366 0.08762 22 A6 -0.01598 -0.01598 -0.04863 0.10099 23 A7 0.00785 0.00785 -0.03684 0.10244 24 A8 -0.01223 -0.01223 -0.00912 0.12387 25 A9 0.00437 0.00437 0.00163 0.15891 26 A10 -0.08335 -0.08335 -0.00247 0.15995 27 A11 0.03104 0.03104 0.00070 0.17513 28 A12 0.01737 0.01737 0.04058 0.21734 29 A13 -0.02846 -0.02846 -0.00156 0.34340 30 A14 0.01069 0.01069 -0.00027 0.34438 31 A15 0.01983 0.01983 -0.00309 0.34439 32 A16 -0.10644 -0.10644 -0.00110 0.34439 33 A17 0.00443 0.00443 -0.00045 0.34446 34 A18 -0.01390 -0.01390 -0.00236 0.34447 35 A19 0.03202 0.03202 -0.00044 0.34447 36 A20 0.02207 0.02207 -0.00741 0.34529 37 A21 0.01695 0.01695 -0.01338 0.34563 38 A22 0.00952 0.00952 -0.00108 0.34600 39 A23 -0.00035 -0.00035 -0.00699 0.37878 40 A24 -0.01131 -0.01131 -0.01054 0.38688 41 A25 0.14892 0.14892 -0.01856 0.40743 42 A26 0.03114 0.03114 -0.04441 0.42771 43 A27 0.07442 0.07442 0.000001000.00000 44 A28 0.03761 0.03761 0.000001000.00000 45 A29 0.03329 0.03329 0.000001000.00000 46 A30 -0.21459 -0.21459 0.000001000.00000 47 D1 0.03916 0.03916 0.000001000.00000 48 D2 0.04055 0.04055 0.000001000.00000 49 D3 0.12405 0.12405 0.000001000.00000 50 D4 0.12544 0.12544 0.000001000.00000 51 D5 0.01399 0.01399 0.000001000.00000 52 D6 0.01538 0.01538 0.000001000.00000 53 D7 -0.00450 -0.00450 0.000001000.00000 54 D8 -0.11601 -0.11601 0.000001000.00000 55 D9 0.08027 0.08027 0.000001000.00000 56 D10 0.00454 0.00454 0.000001000.00000 57 D11 -0.10696 -0.10696 0.000001000.00000 58 D12 0.08931 0.08931 0.000001000.00000 59 D13 0.01047 0.01047 0.000001000.00000 60 D14 -0.10103 -0.10103 0.000001000.00000 61 D15 0.09524 0.09524 0.000001000.00000 62 D16 0.04658 0.04658 0.000001000.00000 63 D17 0.12769 0.12769 0.000001000.00000 64 D18 0.01745 0.01745 0.000001000.00000 65 D19 0.04510 0.04510 0.000001000.00000 66 D20 0.12621 0.12621 0.000001000.00000 67 D21 0.01597 0.01597 0.000001000.00000 68 D22 -0.01117 -0.01117 0.000001000.00000 69 D23 -0.02215 -0.02215 0.000001000.00000 70 D24 -0.00773 -0.00773 0.000001000.00000 71 D25 -0.00151 -0.00151 0.000001000.00000 72 D26 -0.01249 -0.01249 0.000001000.00000 73 D27 0.00194 0.00194 0.000001000.00000 74 D28 0.00923 0.00923 0.000001000.00000 75 D29 -0.00175 -0.00175 0.000001000.00000 76 D30 0.01267 0.01267 0.000001000.00000 77 D31 -0.07675 -0.07675 0.000001000.00000 78 D32 -0.05300 -0.05300 0.000001000.00000 79 D33 -0.02567 -0.02567 0.000001000.00000 80 D34 -0.00192 -0.00192 0.000001000.00000 81 D35 -0.15282 -0.15282 0.000001000.00000 82 D36 -0.12907 -0.12907 0.000001000.00000 83 D37 -0.03674 -0.03674 0.000001000.00000 84 D38 0.11965 0.11965 0.000001000.00000 85 D39 -0.23611 -0.23611 0.000001000.00000 86 D40 -0.06024 -0.06024 0.000001000.00000 87 D41 0.09616 0.09616 0.000001000.00000 88 D42 -0.25961 -0.25961 0.000001000.00000 RFO step: Lambda0=2.039514363D-03 Lambda=-8.38496127D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.518 Iteration 1 RMS(Cart)= 0.06835437 RMS(Int)= 0.00313464 Iteration 2 RMS(Cart)= 0.00424502 RMS(Int)= 0.00038889 Iteration 3 RMS(Cart)= 0.00000679 RMS(Int)= 0.00038886 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00038886 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71239 -0.05338 0.00000 -0.04009 -0.04010 2.67229 R2 4.48521 0.06689 0.00000 0.22126 0.22141 4.70662 R3 2.06703 -0.00603 0.00000 -0.00396 -0.00396 2.06306 R4 2.06658 -0.00507 0.00000 -0.00328 -0.00328 2.06330 R5 2.67008 -0.05206 0.00000 -0.01743 -0.01750 2.65258 R6 2.06207 -0.02245 0.00000 -0.01406 -0.01406 2.04801 R7 4.83660 0.08264 0.00000 0.10033 0.10018 4.93678 R8 2.06445 -0.00294 0.00000 -0.00131 -0.00131 2.06314 R9 2.06475 -0.00137 0.00000 -0.00056 -0.00056 2.06419 R10 2.65770 -0.05508 0.00000 -0.01690 -0.01679 2.64091 R11 2.06473 -0.00184 0.00000 -0.00083 -0.00083 2.06390 R12 2.06444 -0.00301 0.00000 -0.00139 -0.00139 2.06305 R13 2.67660 -0.03259 0.00000 -0.02453 -0.02455 2.65205 R14 2.06201 -0.02334 0.00000 -0.01472 -0.01472 2.04729 R15 2.06856 -0.00186 0.00000 -0.00177 -0.00177 2.06679 R16 2.06532 -0.00134 0.00000 -0.00146 -0.00146 2.06386 A1 1.40322 0.03569 0.00000 0.04258 0.04218 1.44540 A2 2.11536 -0.00235 0.00000 -0.00251 -0.00303 2.11233 A3 2.10675 -0.00734 0.00000 -0.00691 -0.00627 2.10048 A4 1.75253 0.00950 0.00000 0.01013 0.01045 1.76298 A5 1.86172 -0.03807 0.00000 -0.04574 -0.04574 1.81598 A6 2.01054 0.00671 0.00000 0.00651 0.00639 2.01693 A7 2.18963 0.04043 0.00000 0.02863 0.02855 2.21818 A8 2.04447 -0.02373 0.00000 -0.01750 -0.01764 2.02682 A9 2.04905 -0.01683 0.00000 -0.01136 -0.01150 2.03755 A10 1.41032 0.03075 0.00000 0.05978 0.05897 1.46930 A11 2.10838 -0.00480 0.00000 -0.00978 -0.01056 2.09782 A12 2.05854 -0.00889 0.00000 -0.01320 -0.01197 2.04658 A13 1.88091 0.00816 0.00000 0.01248 0.01294 1.89385 A14 2.04197 -0.04093 0.00000 -0.05645 -0.05635 1.98562 A15 1.90961 0.01315 0.00000 0.01070 0.01028 1.91990 A16 1.37440 0.02719 0.00000 0.05985 0.05933 1.43373 A17 2.01863 -0.03915 0.00000 -0.05337 -0.05342 1.96521 A18 1.88131 0.00919 0.00000 0.01069 0.01114 1.89245 A19 2.08998 -0.00623 0.00000 -0.01277 -0.01155 2.07844 A20 2.09877 -0.00532 0.00000 -0.00884 -0.00974 2.08903 A21 1.92382 0.01187 0.00000 0.01005 0.00967 1.93349 A22 2.20426 0.03569 0.00000 0.02327 0.02351 2.22778 A23 2.01956 -0.02099 0.00000 -0.01520 -0.01540 2.00417 A24 2.05407 -0.01599 0.00000 -0.01008 -0.01031 2.04376 A25 1.51800 0.03019 0.00000 0.02871 0.02823 1.54623 A26 1.93233 -0.03994 0.00000 -0.05582 -0.05573 1.87661 A27 1.82416 0.00745 0.00000 0.00280 0.00320 1.82736 A28 2.17625 -0.01085 0.00000 -0.02077 -0.02066 2.15559 A29 2.17260 -0.00975 0.00000 -0.01442 -0.01450 2.15810 A30 1.77850 0.01803 0.00000 0.04365 0.04376 1.82226 D1 1.89592 -0.04976 0.00000 -0.09535 -0.09558 1.80034 D2 -1.23606 -0.03236 0.00000 -0.06546 -0.06555 -1.30161 D3 -2.70439 -0.01729 0.00000 -0.05806 -0.05827 -2.76266 D4 0.44682 0.00011 0.00000 -0.02817 -0.02825 0.41857 D5 0.08494 -0.02602 0.00000 -0.06661 -0.06666 0.01828 D6 -3.04704 -0.00862 0.00000 -0.03672 -0.03664 -3.08367 D7 -0.01473 -0.00180 0.00000 -0.00388 -0.00362 -0.01835 D8 -2.21576 0.00546 0.00000 0.01817 0.01852 -2.19724 D9 2.16492 -0.00265 0.00000 -0.01054 -0.01011 2.15481 D10 -2.11273 -0.00263 0.00000 -0.00528 -0.00550 -2.11824 D11 1.96942 0.00463 0.00000 0.01676 0.01664 1.98606 D12 0.06692 -0.00348 0.00000 -0.01195 -0.01199 0.05493 D13 2.06813 0.00038 0.00000 0.00066 0.00032 2.06846 D14 -0.13290 0.00765 0.00000 0.02270 0.02246 -0.11043 D15 -2.03540 -0.00047 0.00000 -0.00601 -0.00617 -2.04157 D16 -1.87997 0.05222 0.00000 0.08887 0.08900 -1.79097 D17 2.56587 0.02505 0.00000 0.03999 0.04043 2.60629 D18 0.14050 0.02082 0.00000 0.05436 0.05439 0.19489 D19 1.25198 0.03475 0.00000 0.05888 0.05879 1.31077 D20 -0.58537 0.00758 0.00000 0.01000 0.01022 -0.57515 D21 -3.01074 0.00335 0.00000 0.02438 0.02418 -2.98656 D22 -0.01870 -0.00221 0.00000 -0.00100 -0.00121 -0.01991 D23 2.03649 0.00170 0.00000 0.00956 0.00836 2.04485 D24 -2.08516 -0.00312 0.00000 -0.00654 -0.00746 -2.09262 D25 2.06745 0.00123 0.00000 0.00521 0.00593 2.07339 D26 -2.16055 0.00513 0.00000 0.01577 0.01551 -2.14504 D27 0.00099 0.00031 0.00000 -0.00033 -0.00032 0.00068 D28 -2.05663 -0.00414 0.00000 -0.01111 -0.01007 -2.06670 D29 -0.00144 -0.00024 0.00000 -0.00055 -0.00050 -0.00194 D30 2.16010 -0.00506 0.00000 -0.01665 -0.01632 2.14378 D31 1.80451 -0.04985 0.00000 -0.07906 -0.07926 1.72525 D32 -1.22353 -0.03457 0.00000 -0.05664 -0.05673 -1.28026 D33 -0.17215 -0.01915 0.00000 -0.04932 -0.04934 -0.22149 D34 3.08299 -0.00387 0.00000 -0.02689 -0.02681 3.05618 D35 -2.66075 -0.02390 0.00000 -0.03316 -0.03350 -2.69425 D36 0.59439 -0.00862 0.00000 -0.01073 -0.01097 0.58342 D37 -1.85536 0.05049 0.00000 0.09667 0.09660 -1.75876 D38 0.12064 0.02044 0.00000 0.04348 0.04354 0.16418 D39 2.58549 0.02165 0.00000 0.07517 0.07540 2.66090 D40 1.17069 0.03474 0.00000 0.07361 0.07340 1.24409 D41 -3.13650 0.00469 0.00000 0.02043 0.02034 -3.11616 D42 -0.67165 0.00590 0.00000 0.05212 0.05220 -0.61944 Item Value Threshold Converged? Maximum Force 0.082639 0.000450 NO RMS Force 0.025532 0.000300 NO Maximum Displacement 0.280663 0.001800 NO RMS Displacement 0.070530 0.001200 NO Predicted change in Energy=-8.368888D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.088954 2.700179 1.150898 2 6 0 -0.694526 1.744549 0.463405 3 6 0 -0.924738 0.411384 0.837577 4 6 0 0.835716 -0.133593 -1.014072 5 6 0 0.820025 1.255285 -1.168354 6 6 0 1.732754 2.185807 -0.648159 7 1 0 -0.063139 3.769924 0.994755 8 1 0 -1.135303 2.071888 -0.470991 9 1 0 -0.067995 1.649815 -1.647391 10 1 0 2.672591 1.904299 -0.164797 11 1 0 1.944983 3.150658 -1.113784 12 1 0 0.609403 2.427715 2.071244 13 1 0 -1.865228 -0.077697 0.576354 14 1 0 -0.614563 0.112793 1.841473 15 1 0 1.731434 -0.613189 -0.613433 16 1 0 0.360866 -0.766641 -1.766151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.414113 0.000000 3 C 2.522762 1.403685 0.000000 4 C 3.643489 2.837604 2.612432 0.000000 5 C 2.828624 2.279448 2.789287 1.397509 0.000000 6 C 2.490635 2.705914 3.523954 2.513600 1.403406 7 H 1.091726 2.187036 3.470857 4.481157 3.432554 8 H 2.126988 1.083759 2.124609 3.007325 2.230799 9 H 2.993046 2.203856 2.905647 2.097219 1.083379 10 H 3.006603 3.428941 4.021732 2.872000 2.204619 11 H 2.962526 3.381077 4.421169 3.467956 2.204756 12 H 1.091852 2.179929 2.817999 4.016303 3.451658 13 H 3.444637 2.168843 1.091768 3.134912 3.468635 14 H 2.768826 2.137310 1.092324 3.212188 3.524541 15 H 4.097441 3.550183 3.195377 1.092170 2.151697 16 H 4.538937 3.520064 3.133675 1.091721 2.157863 6 7 8 9 10 6 C 0.000000 7 H 2.904104 0.000000 8 H 2.875781 2.486216 0.000000 9 H 2.128016 3.387599 1.643536 0.000000 10 H 1.093700 3.508466 3.823859 3.126285 0.000000 11 H 1.092147 2.976908 3.326423 2.566973 1.727252 12 H 2.952217 1.847340 3.103800 3.859047 3.087164 13 H 4.423613 4.269282 2.500087 3.340566 5.006936 14 H 4.000694 3.794154 3.075177 3.851408 4.247351 15 H 2.799212 5.001844 3.930409 3.070538 2.724848 16 H 3.442228 5.327551 3.460233 2.457088 3.878444 11 12 13 14 15 11 H 0.000000 12 H 3.528572 0.000000 13 H 5.272243 3.825648 0.000000 14 H 4.951106 2.628641 1.789127 0.000000 15 H 3.802960 4.208746 3.826006 3.472365 0.000000 16 H 4.275540 4.999127 3.304159 3.839246 1.797432 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 -1.430479 1.104464 0.190820 2 6 0 -1.119981 -0.134235 -0.416578 3 6 0 -1.120289 -1.399155 0.191951 4 6 0 1.474254 -1.094841 0.215227 5 6 0 1.146526 0.108313 -0.415681 6 6 0 1.044603 1.381283 0.166305 7 1 0 -1.742195 1.962406 -0.408041 8 1 0 -0.816445 -0.093249 -1.456154 9 1 0 0.823868 0.009048 -1.445121 10 1 0 1.361100 1.604628 1.189108 11 1 0 1.214010 2.311745 -0.379889 12 1 0 -1.691708 1.149395 1.250009 13 1 0 -1.359582 -2.289669 -0.392585 14 1 0 -1.563551 -1.475373 1.187382 15 1 0 1.884744 -1.069163 1.226995 16 1 0 1.921954 -1.904746 -0.363973 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2847990 3.4007083 2.1675747 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 221.9300684449 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= 2.81D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Cope Rearragement Tutorial\Optimisationchairboat\B3LYP OPTIMISATIONS\qloQSTt2trial2modifiedOPTFREQB3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998068 -0.002386 -0.000731 0.062087 Ang= -7.12 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) = -234.466446282 A.U. after 15 cycles NFock= 15 Conv=0.75D-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 -0.005820090 -0.021379110 -0.014576746 2 6 -0.034763232 0.008165935 0.059457462 3 6 -0.006014119 0.027868682 0.014434833 4 6 0.018225391 0.016729859 -0.012205077 5 6 0.045852722 -0.020782479 -0.031273298 6 6 0.009803989 -0.003652911 -0.004272309 7 1 0.004150611 -0.005085939 -0.005932525 8 1 -0.013758536 0.005754665 0.011313873 9 1 0.012288000 -0.000023209 -0.017483196 10 1 -0.008243125 -0.013172209 0.005110632 11 1 -0.020459491 0.002889192 0.000670628 12 1 -0.002167600 -0.000568532 -0.002951939 13 1 0.008411374 -0.001871576 -0.015026212 14 1 0.008999428 -0.001727327 -0.004237218 15 1 -0.003482097 0.003032260 0.007903691 16 1 -0.013023226 0.003822699 0.009067400 ------------------------------------------------------------------- Cartesian Forces: Max 0.059457462 RMS 0.016634779 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033453395 RMS 0.012171597 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 LST/QST climbing along tangent vector Eigenvalues --- -0.05388 0.00665 0.01783 0.01838 0.02057 Eigenvalues --- 0.03078 0.03245 0.04157 0.04955 0.05192 Eigenvalues --- 0.05277 0.05771 0.05917 0.06389 0.06823 Eigenvalues --- 0.07509 0.07691 0.07787 0.08238 0.08436 Eigenvalues --- 0.08482 0.10219 0.12155 0.15383 0.15954 Eigenvalues --- 0.16387 0.17694 0.30902 0.34341 0.34437 Eigenvalues --- 0.34438 0.34439 0.34446 0.34447 0.34447 Eigenvalues --- 0.34535 0.34600 0.37833 0.38163 0.39241 Eigenvalues --- 0.41450 0.474621000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D42 D39 A30 1 0.55675 -0.49954 -0.25305 -0.22481 -0.20479 D35 A25 D17 D36 D20 1 -0.16134 0.15348 0.13613 -0.13293 0.12978 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05805 0.05805 0.00649 -0.05388 2 R2 -0.49954 -0.49954 0.00037 0.00665 3 R3 0.00301 0.00301 0.00063 0.01783 4 R4 0.00214 0.00214 0.00094 0.01838 5 R5 -0.04695 -0.04695 0.00040 0.02057 6 R6 -0.00252 -0.00252 -0.00637 0.03078 7 R7 0.55675 0.55675 0.00923 0.03245 8 R8 -0.00395 -0.00395 0.00148 0.04157 9 R9 -0.00282 -0.00282 0.01131 0.04955 10 R10 -0.06035 -0.06035 0.00262 0.05192 11 R11 -0.00287 -0.00287 -0.00188 0.05277 12 R12 -0.00396 -0.00396 -0.00437 0.05771 13 R13 0.03046 0.03046 0.00735 0.05917 14 R14 -0.00264 -0.00264 0.00711 0.06389 15 R15 0.00292 0.00292 -0.00288 0.06823 16 R16 0.00293 0.00293 -0.00030 0.07509 17 A1 0.07918 0.07918 -0.00436 0.07691 18 A2 -0.01619 -0.01619 -0.00338 0.07787 19 A3 -0.00300 -0.00300 0.00294 0.08238 20 A4 0.03881 0.03881 -0.00145 0.08436 21 A5 -0.02134 -0.02134 0.00777 0.08482 22 A6 -0.01467 -0.01467 0.00039 0.10219 23 A7 0.01029 0.01029 -0.00128 0.12155 24 A8 -0.01408 -0.01408 0.01718 0.15383 25 A9 0.00360 0.00360 0.00135 0.15954 26 A10 -0.07602 -0.07602 0.01349 0.16387 27 A11 0.03316 0.03316 0.00029 0.17694 28 A12 0.01475 0.01475 0.01646 0.30902 29 A13 -0.02800 -0.02800 -0.00068 0.34341 30 A14 0.00251 0.00251 -0.00315 0.34437 31 A15 0.02185 0.02185 -0.00014 0.34438 32 A16 -0.09942 -0.09942 -0.00014 0.34439 33 A17 -0.00335 -0.00335 -0.00075 0.34446 34 A18 -0.01370 -0.01370 -0.00107 0.34447 35 A19 0.02923 0.02923 -0.00008 0.34447 36 A20 0.02485 0.02485 -0.00090 0.34535 37 A21 0.01927 0.01927 -0.00007 0.34600 38 A22 0.01066 0.01066 0.00216 0.37833 39 A23 -0.00184 -0.00184 -0.00557 0.38163 40 A24 -0.01184 -0.01184 -0.00111 0.39241 41 A25 0.15348 0.15348 -0.00084 0.41450 42 A26 0.02212 0.02212 -0.04410 0.47462 43 A27 0.07859 0.07859 0.000001000.00000 44 A28 0.03781 0.03781 0.000001000.00000 45 A29 0.02648 0.02648 0.000001000.00000 46 A30 -0.20479 -0.20479 0.000001000.00000 47 D1 0.02459 0.02459 0.000001000.00000 48 D2 0.03056 0.03056 0.000001000.00000 49 D3 0.11717 0.11717 0.000001000.00000 50 D4 0.12314 0.12314 0.000001000.00000 51 D5 0.00404 0.00404 0.000001000.00000 52 D6 0.01001 0.01001 0.000001000.00000 53 D7 -0.00660 -0.00660 0.000001000.00000 54 D8 -0.10751 -0.10751 0.000001000.00000 55 D9 0.07917 0.07917 0.000001000.00000 56 D10 -0.00086 -0.00086 0.000001000.00000 57 D11 -0.10177 -0.10177 0.000001000.00000 58 D12 0.08491 0.08491 0.000001000.00000 59 D13 0.00749 0.00749 0.000001000.00000 60 D14 -0.09342 -0.09342 0.000001000.00000 61 D15 0.09326 0.09326 0.000001000.00000 62 D16 0.06239 0.06239 0.000001000.00000 63 D17 0.13613 0.13613 0.000001000.00000 64 D18 0.02754 0.02754 0.000001000.00000 65 D19 0.05604 0.05604 0.000001000.00000 66 D20 0.12978 0.12978 0.000001000.00000 67 D21 0.02119 0.02119 0.000001000.00000 68 D22 -0.01091 -0.01091 0.000001000.00000 69 D23 -0.01903 -0.01903 0.000001000.00000 70 D24 -0.00650 -0.00650 0.000001000.00000 71 D25 -0.00287 -0.00287 0.000001000.00000 72 D26 -0.01099 -0.01099 0.000001000.00000 73 D27 0.00154 0.00154 0.000001000.00000 74 D28 0.00628 0.00628 0.000001000.00000 75 D29 -0.00184 -0.00184 0.000001000.00000 76 D30 0.01069 0.01069 0.000001000.00000 77 D31 -0.09118 -0.09118 0.000001000.00000 78 D32 -0.06277 -0.06277 0.000001000.00000 79 D33 -0.03538 -0.03538 0.000001000.00000 80 D34 -0.00697 -0.00697 0.000001000.00000 81 D35 -0.16134 -0.16134 0.000001000.00000 82 D36 -0.13293 -0.13293 0.000001000.00000 83 D37 -0.01920 -0.01920 0.000001000.00000 84 D38 0.12284 0.12284 0.000001000.00000 85 D39 -0.22481 -0.22481 0.000001000.00000 86 D40 -0.04744 -0.04744 0.000001000.00000 87 D41 0.09459 0.09459 0.000001000.00000 88 D42 -0.25305 -0.25305 0.000001000.00000 RFO step: Lambda0=7.708187492D-04 Lambda=-1.53569280D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04899750 RMS(Int)= 0.00203478 Iteration 2 RMS(Cart)= 0.00207564 RMS(Int)= 0.00082263 Iteration 3 RMS(Cart)= 0.00000496 RMS(Int)= 0.00082262 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00082262 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67229 -0.03345 0.00000 -0.03725 -0.03754 2.63475 R2 4.70662 0.02702 0.00000 0.06937 0.06946 4.77608 R3 2.06306 -0.00472 0.00000 -0.00738 -0.00738 2.05568 R4 2.06330 -0.00337 0.00000 -0.00455 -0.00455 2.05875 R5 2.65258 -0.02927 0.00000 -0.02044 -0.02024 2.63234 R6 2.04801 -0.00242 0.00000 0.01615 0.01615 2.06416 R7 4.93678 0.03302 0.00000 -0.02848 -0.02856 4.90822 R8 2.06314 -0.00281 0.00000 -0.00409 -0.00409 2.05906 R9 2.06419 -0.00087 0.00000 -0.00052 -0.00052 2.06368 R10 2.64091 -0.02770 0.00000 -0.01029 -0.01047 2.63044 R11 2.06390 -0.00130 0.00000 -0.00120 -0.00120 2.06270 R12 2.06305 -0.00279 0.00000 -0.00394 -0.00394 2.05911 R13 2.65205 -0.02337 0.00000 -0.02451 -0.02425 2.62781 R14 2.04729 -0.00235 0.00000 0.01734 0.01734 2.06463 R15 2.06679 -0.00143 0.00000 -0.00223 -0.00223 2.06456 R16 2.06386 -0.00171 0.00000 -0.00347 -0.00347 2.06039 A1 1.44540 0.01614 0.00000 0.04187 0.04369 1.48908 A2 2.11233 -0.00123 0.00000 0.00050 0.00101 2.11335 A3 2.10048 -0.00313 0.00000 -0.00477 -0.00506 2.09541 A4 1.76298 0.00208 0.00000 -0.03532 -0.03636 1.72662 A5 1.81598 -0.01724 0.00000 -0.01795 -0.01841 1.79757 A6 2.01693 0.00375 0.00000 0.00791 0.00750 2.02444 A7 2.21818 0.00848 0.00000 -0.03815 -0.03958 2.17860 A8 2.02682 -0.00558 0.00000 0.02014 0.01933 2.04615 A9 2.03755 -0.00326 0.00000 0.01528 0.01449 2.05204 A10 1.46930 0.01218 0.00000 0.03413 0.03618 1.50548 A11 2.09782 -0.00221 0.00000 0.00038 0.00015 2.09797 A12 2.04658 -0.00171 0.00000 0.01680 0.01708 2.06366 A13 1.89385 0.00025 0.00000 -0.05016 -0.05158 1.84227 A14 1.98562 -0.02111 0.00000 -0.05521 -0.05621 1.92941 A15 1.91990 0.00884 0.00000 0.03072 0.02831 1.94821 A16 1.43373 0.01225 0.00000 0.05009 0.05150 1.48523 A17 1.96521 -0.02031 0.00000 -0.05205 -0.05249 1.91272 A18 1.89245 0.00036 0.00000 -0.05280 -0.05464 1.83781 A19 2.07844 -0.00189 0.00000 0.00283 0.00324 2.08168 A20 2.08903 -0.00227 0.00000 0.00580 0.00657 2.09560 A21 1.93349 0.00824 0.00000 0.02575 0.02331 1.95680 A22 2.22778 0.00656 0.00000 -0.04140 -0.04198 2.18580 A23 2.00417 -0.00203 0.00000 0.03088 0.03031 2.03448 A24 2.04376 -0.00561 0.00000 0.00422 0.00396 2.04773 A25 1.54623 0.01108 0.00000 0.00386 0.00574 1.55198 A26 1.87661 -0.01843 0.00000 -0.03667 -0.03823 1.83838 A27 1.82736 0.00134 0.00000 -0.05133 -0.05260 1.77476 A28 2.15559 -0.00550 0.00000 -0.03100 -0.03177 2.12382 A29 2.15810 -0.00563 0.00000 -0.02452 -0.02582 2.13227 A30 1.82226 0.01283 0.00000 0.09607 0.09609 1.91835 D1 1.80034 -0.02446 0.00000 -0.08718 -0.08668 1.71366 D2 -1.30161 -0.01299 0.00000 -0.00197 -0.00178 -1.30340 D3 -2.76266 -0.01248 0.00000 -0.10377 -0.10323 -2.86589 D4 0.41857 -0.00101 0.00000 -0.01856 -0.01833 0.40024 D5 0.01828 -0.01373 0.00000 -0.09033 -0.09032 -0.07204 D6 -3.08367 -0.00225 0.00000 -0.00512 -0.00542 -3.08909 D7 -0.01835 -0.00015 0.00000 0.00584 0.00611 -0.01224 D8 -2.19724 0.00515 0.00000 0.04442 0.04427 -2.15297 D9 2.15481 -0.00248 0.00000 -0.02635 -0.02593 2.12889 D10 -2.11824 -0.00127 0.00000 -0.00216 -0.00177 -2.12001 D11 1.98606 0.00402 0.00000 0.03642 0.03638 2.02244 D12 0.05493 -0.00361 0.00000 -0.03435 -0.03381 0.02111 D13 2.06846 0.00017 0.00000 0.01003 0.01009 2.07854 D14 -0.11043 0.00546 0.00000 0.04861 0.04824 -0.06219 D15 -2.04157 -0.00217 0.00000 -0.02216 -0.02195 -2.06352 D16 -1.79097 0.02584 0.00000 0.08185 0.08115 -1.70982 D17 2.60629 0.01868 0.00000 0.12024 0.11991 2.72620 D18 0.19489 0.00808 0.00000 0.03905 0.03876 0.23365 D19 1.31077 0.01426 0.00000 -0.00372 -0.00392 1.30685 D20 -0.57515 0.00710 0.00000 0.03467 0.03484 -0.54031 D21 -2.98656 -0.00349 0.00000 -0.04653 -0.04630 -3.03286 D22 -0.01991 -0.00050 0.00000 0.00935 0.00960 -0.01031 D23 2.04485 0.00097 0.00000 0.02888 0.02815 2.07300 D24 -2.09262 -0.00184 0.00000 -0.01066 -0.00965 -2.10227 D25 2.07339 0.00118 0.00000 0.01716 0.01663 2.09002 D26 -2.14504 0.00264 0.00000 0.03668 0.03518 -2.10986 D27 0.00068 -0.00017 0.00000 -0.00285 -0.00262 -0.00195 D28 -2.06670 -0.00164 0.00000 -0.01801 -0.01719 -2.08388 D29 -0.00194 -0.00018 0.00000 0.00151 0.00136 -0.00057 D30 2.14378 -0.00299 0.00000 -0.03803 -0.03644 2.10734 D31 1.72525 -0.02470 0.00000 -0.06523 -0.06413 1.66112 D32 -1.28026 -0.01448 0.00000 -0.00915 -0.00811 -1.28837 D33 -0.22149 -0.00793 0.00000 -0.03298 -0.03268 -0.25417 D34 3.05618 0.00229 0.00000 0.02310 0.02335 3.07953 D35 -2.69425 -0.01757 0.00000 -0.09811 -0.09778 -2.79204 D36 0.58342 -0.00735 0.00000 -0.04203 -0.04176 0.54166 D37 -1.75876 0.02486 0.00000 0.07572 0.07554 -1.68321 D38 0.16418 0.00891 0.00000 0.02699 0.02720 0.19139 D39 2.66090 0.01659 0.00000 0.13967 0.13877 2.79967 D40 1.24409 0.01470 0.00000 0.02022 0.02087 1.26496 D41 -3.11616 -0.00124 0.00000 -0.02851 -0.02747 3.13956 D42 -0.61944 0.00643 0.00000 0.08417 0.08410 -0.53534 Item Value Threshold Converged? Maximum Force 0.033453 0.000450 NO RMS Force 0.012172 0.000300 NO Maximum Displacement 0.155417 0.001800 NO RMS Displacement 0.049856 0.001200 NO Predicted change in Energy=-2.323419D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.070680 2.679275 1.145549 2 6 0 -0.749649 1.767336 0.482705 3 6 0 -0.909715 0.431840 0.844921 4 6 0 0.838026 -0.101443 -1.000901 5 6 0 0.846107 1.272690 -1.222863 6 6 0 1.753664 2.169412 -0.669753 7 1 0 -0.033634 3.749841 0.983196 8 1 0 -1.211336 2.096859 -0.450779 9 1 0 -0.026775 1.690945 -1.729635 10 1 0 2.649754 1.829061 -0.145561 11 1 0 1.925594 3.158296 -1.095585 12 1 0 0.593292 2.382884 2.054350 13 1 0 -1.811090 -0.109449 0.558965 14 1 0 -0.542926 0.114293 1.823288 15 1 0 1.712771 -0.574535 -0.550958 16 1 0 0.326470 -0.764131 -1.698367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394250 0.000000 3 C 2.470326 1.392972 0.000000 4 C 3.595616 2.866031 2.597316 0.000000 5 C 2.861667 2.387483 2.840013 1.391967 0.000000 6 C 2.527393 2.785032 3.522355 2.470796 1.390575 7 H 1.087820 2.166447 3.434496 4.419142 3.431751 8 H 2.128623 1.092306 2.131221 3.055331 2.347007 9 H 3.041870 2.328697 2.998878 2.119336 1.092556 10 H 3.006900 3.457524 3.950076 2.782232 2.173309 11 H 2.948364 3.403336 4.386126 3.437683 2.176465 12 H 1.089445 2.156956 2.743779 3.945420 3.469376 13 H 3.414985 2.157498 1.089606 3.074258 3.485099 14 H 2.723045 2.138329 1.092050 3.151129 3.542645 15 H 4.020184 3.551948 3.136671 1.091533 2.148210 16 H 4.473291 3.510475 3.070312 1.089634 2.155173 6 7 8 9 10 6 C 0.000000 7 H 2.902487 0.000000 8 H 2.973960 2.485079 0.000000 9 H 2.126556 3.405664 1.789811 0.000000 10 H 1.092517 3.487701 3.882382 3.113226 0.000000 11 H 1.090314 2.917162 3.373834 2.523268 1.787126 12 H 2.968631 1.846341 3.100672 3.896383 3.061921 13 H 4.405727 4.270063 2.499417 3.415097 4.914602 14 H 3.963975 3.765945 3.090101 3.921161 4.124319 15 H 2.746822 4.909561 3.961917 3.089935 2.611429 16 H 3.420615 5.262737 3.479453 2.480557 3.812283 11 12 13 14 15 11 H 0.000000 12 H 3.506905 0.000000 13 H 5.232447 3.772129 0.000000 14 H 4.886652 2.547723 1.804664 0.000000 15 H 3.778352 4.097218 3.723685 3.346595 0.000000 16 H 4.278549 4.904874 3.176998 3.732229 1.809509 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 -1.360785 1.160383 0.197950 2 6 0 -1.182819 -0.066487 -0.440056 3 6 0 -1.209034 -1.305277 0.196404 4 6 0 1.384277 -1.161880 0.211297 5 6 0 1.201521 0.055943 -0.437610 6 6 0 1.162779 1.298826 0.184837 7 1 0 -1.582256 2.061651 -0.369518 8 1 0 -0.892456 -0.044990 -1.492843 9 1 0 0.896490 0.010199 -1.485724 10 1 0 1.450547 1.425869 1.231089 11 1 0 1.330189 2.227276 -0.361732 12 1 0 -1.602395 1.193297 1.259755 13 1 0 -1.448605 -2.206320 -0.367483 14 1 0 -1.596066 -1.354049 1.216405 15 1 0 1.745308 -1.168851 1.241371 16 1 0 1.723611 -2.033125 -0.348246 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3617093 3.3218818 2.1720826 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 221.9362121519 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= 2.74D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Cope Rearragement Tutorial\Optimisationchairboat\B3LYP OPTIMISATIONS\qloQSTt2trial2modifiedOPTFREQB3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999488 -0.003183 -0.000240 0.031838 Ang= -3.67 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) = -234.492019801 A.U. after 14 cycles NFock= 14 Conv=0.91D-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 -0.002194956 -0.009333795 -0.010146628 2 6 -0.023363605 0.005695905 0.037893399 3 6 -0.006728183 0.012265719 0.007542686 4 6 0.008176613 0.007726974 -0.008672845 5 6 0.029628482 -0.013296697 -0.020554370 6 6 0.005809045 0.000459379 -0.003367590 7 1 0.003669703 -0.002223005 -0.004406309 8 1 -0.008799179 0.002602549 0.012133080 9 1 0.012623605 -0.002722469 -0.011061928 10 1 -0.006124516 -0.005890911 0.002230356 11 1 -0.012154155 0.001381182 0.002948468 12 1 -0.000833002 -0.000095060 -0.001657122 13 1 0.006686671 -0.001958328 -0.011343105 14 1 0.006832750 -0.000643904 -0.004523229 15 1 -0.003392856 0.003051584 0.005986350 16 1 -0.009836416 0.002980876 0.006998787 ------------------------------------------------------------------- Cartesian Forces: Max 0.037893399 RMS 0.010645134 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019310290 RMS 0.008222080 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 --- -0.05422 0.00641 0.01642 0.01797 0.01906 Eigenvalues --- 0.02335 0.03284 0.04236 0.04820 0.05477 Eigenvalues --- 0.05551 0.05757 0.06004 0.06699 0.06944 Eigenvalues --- 0.07475 0.07767 0.07930 0.08057 0.08219 Eigenvalues --- 0.08275 0.10112 0.12273 0.14921 0.15824 Eigenvalues --- 0.16136 0.17545 0.30746 0.34337 0.34433 Eigenvalues --- 0.34439 0.34440 0.34444 0.34447 0.34448 Eigenvalues --- 0.34533 0.34600 0.37853 0.38334 0.39106 Eigenvalues --- 0.41285 0.468961000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D42 D39 D35 1 0.56696 -0.49844 -0.23978 -0.20064 -0.18489 A30 D17 A25 D36 D20 1 -0.18442 0.16210 0.15629 -0.14449 0.14045 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05214 0.05214 0.00790 -0.05422 2 R2 -0.49844 -0.49844 0.00009 0.00641 3 R3 0.00177 0.00177 -0.01333 0.01642 4 R4 0.00138 0.00138 0.00116 0.01797 5 R5 -0.05183 -0.05183 -0.00191 0.01906 6 R6 0.00015 0.00015 -0.00917 0.02335 7 R7 0.56696 0.56696 0.00132 0.03284 8 R8 -0.00480 -0.00480 0.00128 0.04236 9 R9 -0.00300 -0.00300 0.00901 0.04820 10 R10 -0.06280 -0.06280 -0.00073 0.05477 11 R11 -0.00318 -0.00318 -0.00057 0.05551 12 R12 -0.00479 -0.00479 -0.00035 0.05757 13 R13 0.02672 0.02672 0.00158 0.06004 14 R14 0.00024 0.00024 0.00344 0.06699 15 R15 0.00260 0.00260 0.00295 0.06944 16 R16 0.00240 0.00240 0.00176 0.07475 17 A1 0.09290 0.09290 -0.00374 0.07767 18 A2 -0.01630 -0.01630 0.00110 0.07930 19 A3 -0.00386 -0.00386 0.00082 0.08057 20 A4 0.02986 0.02986 0.00254 0.08219 21 A5 -0.02545 -0.02545 -0.00100 0.08275 22 A6 -0.01304 -0.01304 -0.00028 0.10112 23 A7 0.00242 0.00242 -0.00074 0.12273 24 A8 -0.01062 -0.01062 0.01243 0.14921 25 A9 0.00605 0.00605 0.00083 0.15824 26 A10 -0.07084 -0.07084 0.00639 0.16136 27 A11 0.03147 0.03147 0.00051 0.17545 28 A12 0.01504 0.01504 0.01135 0.30746 29 A13 -0.03608 -0.03608 -0.00104 0.34337 30 A14 -0.00789 -0.00789 -0.00165 0.34433 31 A15 0.02431 0.02431 0.00003 0.34439 32 A16 -0.09094 -0.09094 -0.00069 0.34440 33 A17 -0.01453 -0.01453 -0.00013 0.34444 34 A18 -0.02145 -0.02145 0.00002 0.34447 35 A19 0.02749 0.02749 -0.00048 0.34448 36 A20 0.02389 0.02389 -0.00081 0.34533 37 A21 0.02162 0.02162 -0.00004 0.34600 38 A22 0.00021 0.00021 0.00635 0.37853 39 A23 0.00449 0.00449 -0.00119 0.38334 40 A24 -0.01096 -0.01096 -0.00336 0.39106 41 A25 0.15629 0.15629 0.00250 0.41285 42 A26 0.02212 0.02212 -0.02607 0.46896 43 A27 0.07430 0.07430 0.000001000.00000 44 A28 0.03702 0.03702 0.000001000.00000 45 A29 0.02806 0.02806 0.000001000.00000 46 A30 -0.18442 -0.18442 0.000001000.00000 47 D1 0.01275 0.01275 0.000001000.00000 48 D2 0.03325 0.03325 0.000001000.00000 49 D3 0.10315 0.10315 0.000001000.00000 50 D4 0.12365 0.12365 0.000001000.00000 51 D5 -0.01103 -0.01103 0.000001000.00000 52 D6 0.00948 0.00948 0.000001000.00000 53 D7 -0.00476 -0.00476 0.000001000.00000 54 D8 -0.09597 -0.09597 0.000001000.00000 55 D9 0.06878 0.06878 0.000001000.00000 56 D10 -0.00067 -0.00067 0.000001000.00000 57 D11 -0.09188 -0.09188 0.000001000.00000 58 D12 0.07287 0.07287 0.000001000.00000 59 D13 0.01066 0.01066 0.000001000.00000 60 D14 -0.08055 -0.08055 0.000001000.00000 61 D15 0.08420 0.08420 0.000001000.00000 62 D16 0.08172 0.08172 0.000001000.00000 63 D17 0.16210 0.16210 0.000001000.00000 64 D18 0.03576 0.03576 0.000001000.00000 65 D19 0.06007 0.06007 0.000001000.00000 66 D20 0.14045 0.14045 0.000001000.00000 67 D21 0.01411 0.01411 0.000001000.00000 68 D22 -0.00933 -0.00933 0.000001000.00000 69 D23 -0.01425 -0.01425 0.000001000.00000 70 D24 -0.00868 -0.00868 0.000001000.00000 71 D25 0.00017 0.00017 0.000001000.00000 72 D26 -0.00474 -0.00474 0.000001000.00000 73 D27 0.00082 0.00082 0.000001000.00000 74 D28 0.00328 0.00328 0.000001000.00000 75 D29 -0.00164 -0.00164 0.000001000.00000 76 D30 0.00393 0.00393 0.000001000.00000 77 D31 -0.10922 -0.10922 0.000001000.00000 78 D32 -0.06882 -0.06882 0.000001000.00000 79 D33 -0.04415 -0.04415 0.000001000.00000 80 D34 -0.00375 -0.00375 0.000001000.00000 81 D35 -0.18489 -0.18489 0.000001000.00000 82 D36 -0.14449 -0.14449 0.000001000.00000 83 D37 -0.00851 -0.00851 0.000001000.00000 84 D38 0.12438 0.12438 0.000001000.00000 85 D39 -0.20064 -0.20064 0.000001000.00000 86 D40 -0.04764 -0.04764 0.000001000.00000 87 D41 0.08525 0.08525 0.000001000.00000 88 D42 -0.23978 -0.23978 0.000001000.00000 RFO step: Lambda0=1.128079115D-03 Lambda=-1.35096626D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.936 Iteration 1 RMS(Cart)= 0.07131992 RMS(Int)= 0.00358798 Iteration 2 RMS(Cart)= 0.00385798 RMS(Int)= 0.00140571 Iteration 3 RMS(Cart)= 0.00001562 RMS(Int)= 0.00140566 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00140566 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63475 -0.01559 0.00000 -0.00455 -0.00467 2.63008 R2 4.77608 0.01774 0.00000 0.01243 0.01250 4.78858 R3 2.05568 -0.00188 0.00000 -0.00214 -0.00214 2.05354 R4 2.05875 -0.00175 0.00000 -0.00270 -0.00270 2.05605 R5 2.63234 -0.01354 0.00000 -0.00107 -0.00083 2.63151 R6 2.06416 -0.00587 0.00000 -0.00037 -0.00037 2.06379 R7 4.90822 0.01832 0.00000 -0.15850 -0.15857 4.74965 R8 2.05906 -0.00158 0.00000 -0.00230 -0.00230 2.05676 R9 2.06368 -0.00157 0.00000 -0.00458 -0.00458 2.05909 R10 2.63044 -0.01431 0.00000 0.00274 0.00250 2.63294 R11 2.06270 -0.00158 0.00000 -0.00403 -0.00403 2.05867 R12 2.05911 -0.00167 0.00000 -0.00249 -0.00249 2.05662 R13 2.62781 -0.01117 0.00000 0.00092 0.00103 2.62884 R14 2.06463 -0.00599 0.00000 0.00042 0.00042 2.06506 R15 2.06456 -0.00212 0.00000 -0.00731 -0.00731 2.05725 R16 2.06039 -0.00181 0.00000 -0.00620 -0.00620 2.05419 A1 1.48908 0.01172 0.00000 0.05812 0.06076 1.54984 A2 2.11335 -0.00036 0.00000 0.01054 0.01143 2.12478 A3 2.09541 -0.00198 0.00000 -0.00876 -0.00893 2.08648 A4 1.72662 0.00155 0.00000 -0.04573 -0.04746 1.67916 A5 1.79757 -0.01319 0.00000 -0.03106 -0.03179 1.76578 A6 2.02444 0.00215 0.00000 0.00440 0.00332 2.02775 A7 2.17860 0.00712 0.00000 -0.03974 -0.04151 2.13709 A8 2.04615 -0.00440 0.00000 0.02381 0.02287 2.06902 A9 2.05204 -0.00358 0.00000 0.00659 0.00576 2.05780 A10 1.50548 0.00945 0.00000 0.05511 0.05805 1.56353 A11 2.09797 -0.00094 0.00000 0.01073 0.01101 2.10898 A12 2.06366 -0.00114 0.00000 0.01448 0.01501 2.07867 A13 1.84227 -0.00048 0.00000 -0.06683 -0.06929 1.77298 A14 1.92941 -0.01645 0.00000 -0.08320 -0.08467 1.84474 A15 1.94821 0.00611 0.00000 0.03219 0.02692 1.97513 A16 1.48523 0.01058 0.00000 0.07825 0.08029 1.56552 A17 1.91272 -0.01601 0.00000 -0.07702 -0.07792 1.83481 A18 1.83781 -0.00082 0.00000 -0.06980 -0.07259 1.76522 A19 2.08168 -0.00165 0.00000 -0.00257 -0.00114 2.08053 A20 2.09560 -0.00120 0.00000 0.01291 0.01425 2.10985 A21 1.95680 0.00592 0.00000 0.02811 0.02331 1.98011 A22 2.18580 0.00589 0.00000 -0.04127 -0.04122 2.14458 A23 2.03448 -0.00291 0.00000 0.02050 0.01962 2.05410 A24 2.04773 -0.00409 0.00000 0.01166 0.01109 2.05881 A25 1.55198 0.00874 0.00000 0.00978 0.01240 1.56437 A26 1.83838 -0.01420 0.00000 -0.05751 -0.05927 1.77911 A27 1.77476 0.00106 0.00000 -0.06833 -0.06984 1.70493 A28 2.12382 -0.00293 0.00000 -0.02787 -0.02916 2.09466 A29 2.13227 -0.00274 0.00000 -0.01436 -0.01611 2.11616 A30 1.91835 0.00709 0.00000 0.09348 0.09149 2.00984 D1 1.71366 -0.01857 0.00000 -0.11691 -0.11654 1.59712 D2 -1.30340 -0.01004 0.00000 -0.02708 -0.02691 -1.33031 D3 -2.86589 -0.00976 0.00000 -0.13562 -0.13489 -3.00078 D4 0.40024 -0.00123 0.00000 -0.04579 -0.04526 0.35498 D5 -0.07204 -0.00997 0.00000 -0.11401 -0.11412 -0.18616 D6 -3.08909 -0.00144 0.00000 -0.02418 -0.02449 -3.11358 D7 -0.01224 0.00013 0.00000 0.00442 0.00484 -0.00740 D8 -2.15297 0.00264 0.00000 0.03938 0.03967 -2.11331 D9 2.12889 -0.00053 0.00000 -0.01558 -0.01562 2.11326 D10 -2.12001 -0.00107 0.00000 -0.01413 -0.01327 -2.13328 D11 2.02244 0.00143 0.00000 0.02084 0.02155 2.04400 D12 0.02111 -0.00173 0.00000 -0.03413 -0.03373 -0.01262 D13 2.07854 0.00017 0.00000 0.00697 0.00687 2.08541 D14 -0.06219 0.00268 0.00000 0.04194 0.04170 -0.02049 D15 -2.06352 -0.00049 0.00000 -0.01303 -0.01359 -2.07711 D16 -1.70982 0.01931 0.00000 0.11101 0.10974 -1.60008 D17 2.72620 0.01442 0.00000 0.15524 0.15451 2.88071 D18 0.23365 0.00554 0.00000 0.04826 0.04760 0.28126 D19 1.30685 0.01071 0.00000 0.02201 0.02180 1.32866 D20 -0.54031 0.00581 0.00000 0.06624 0.06657 -0.47374 D21 -3.03286 -0.00306 0.00000 -0.04075 -0.04034 -3.07320 D22 -0.01031 -0.00020 0.00000 0.01010 0.01000 -0.00031 D23 2.07300 0.00022 0.00000 0.02770 0.02576 2.09876 D24 -2.10227 -0.00172 0.00000 -0.02007 -0.01820 -2.12047 D25 2.09002 0.00147 0.00000 0.03112 0.02938 2.11940 D26 -2.10986 0.00189 0.00000 0.04872 0.04514 -2.06472 D27 -0.00195 -0.00005 0.00000 0.00094 0.00118 -0.00076 D28 -2.08388 -0.00051 0.00000 -0.01613 -0.01444 -2.09832 D29 -0.00057 -0.00009 0.00000 0.00147 0.00132 0.00075 D30 2.10734 -0.00203 0.00000 -0.04631 -0.04264 2.06471 D31 1.66112 -0.01814 0.00000 -0.08039 -0.07913 1.58199 D32 -1.28837 -0.01062 0.00000 -0.02521 -0.02439 -1.31276 D33 -0.25417 -0.00550 0.00000 -0.03560 -0.03516 -0.28932 D34 3.07953 0.00202 0.00000 0.01958 0.01958 3.09911 D35 -2.79204 -0.01307 0.00000 -0.11524 -0.11452 -2.90656 D36 0.54166 -0.00555 0.00000 -0.06006 -0.05979 0.48187 D37 -1.68321 0.01879 0.00000 0.10671 0.10639 -1.57683 D38 0.19139 0.00701 0.00000 0.03981 0.03994 0.23133 D39 2.79967 0.01227 0.00000 0.18346 0.18277 2.98244 D40 1.26496 0.01135 0.00000 0.05196 0.05234 1.31730 D41 3.13956 -0.00043 0.00000 -0.01494 -0.01411 3.12545 D42 -0.53534 0.00483 0.00000 0.12871 0.12872 -0.40662 Item Value Threshold Converged? Maximum Force 0.019310 0.000450 NO RMS Force 0.008222 0.000300 NO Maximum Displacement 0.206938 0.001800 NO RMS Displacement 0.072289 0.001200 NO Predicted change in Energy=-2.055702D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.070885 2.664132 1.126828 2 6 0 -0.810489 1.789435 0.498233 3 6 0 -0.881807 0.437672 0.825036 4 6 0 0.810580 -0.065284 -0.963835 5 6 0 0.869852 1.290675 -1.278668 6 6 0 1.772839 2.165392 -0.683094 7 1 0 0.030002 3.736746 0.957364 8 1 0 -1.319945 2.123705 -0.408089 9 1 0 0.034778 1.719008 -1.838446 10 1 0 2.608565 1.775034 -0.104874 11 1 0 1.898359 3.181421 -1.048563 12 1 0 0.607071 2.338674 2.015850 13 1 0 -1.725903 -0.170020 0.504402 14 1 0 -0.435815 0.093767 1.757827 15 1 0 1.647789 -0.526798 -0.441451 16 1 0 0.254472 -0.760383 -1.589946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391779 0.000000 3 C 2.440456 1.392533 0.000000 4 C 3.516779 2.864523 2.513404 0.000000 5 C 2.882905 2.495933 2.867314 1.393290 0.000000 6 C 2.534009 2.865390 3.508078 2.445541 1.391123 7 H 1.086688 2.170080 3.425317 4.330790 3.418837 8 H 2.140664 1.092108 2.134307 3.104781 2.499411 9 H 3.112461 2.485861 3.094525 2.133192 1.092780 10 H 2.957600 3.471869 3.851748 2.712440 2.153025 11 H 2.887831 3.415854 4.332188 3.425133 2.164647 12 H 1.088015 2.148093 2.692323 3.833921 3.467160 13 H 3.412957 2.162749 1.088390 2.932650 3.471441 14 H 2.694751 2.145286 1.089624 2.997707 3.515346 15 H 3.889493 3.505863 2.988821 1.089403 2.146934 16 H 4.375142 3.463554 2.925509 1.088317 2.163892 6 7 8 9 10 6 C 0.000000 7 H 2.863169 0.000000 8 H 3.105266 2.507733 0.000000 9 H 2.134234 3.447876 2.011213 0.000000 10 H 1.088648 3.409640 3.955591 3.103674 0.000000 11 H 1.087032 2.796942 3.447673 2.497099 1.836536 12 H 2.945053 1.846079 3.104043 3.945517 2.970039 13 H 4.370982 4.307110 2.501722 3.486740 4.789787 14 H 3.889457 3.758860 3.097342 3.974425 3.945195 15 H 2.705903 4.769877 3.979162 3.097910 2.516904 16 H 3.418768 5.173331 3.491925 2.501479 3.765041 11 12 13 14 15 11 H 0.000000 12 H 3.430491 0.000000 13 H 5.174855 3.744434 0.000000 14 H 4.780983 2.488734 1.817962 0.000000 15 H 3.765934 3.915655 3.521892 3.092464 0.000000 16 H 4.305030 4.767625 2.942228 3.523302 1.820696 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 -1.274323 1.217623 0.205299 2 6 0 -1.243144 -0.000946 -0.466389 3 6 0 -1.254174 -1.222746 0.201617 4 6 0 1.259223 -1.221407 0.207500 5 6 0 1.252784 0.000856 -0.461296 6 6 0 1.259675 1.224125 0.201115 7 1 0 -1.395143 2.159101 -0.323769 8 1 0 -1.005518 -0.003374 -1.532329 9 1 0 1.005684 -0.004020 -1.525762 10 1 0 1.486471 1.266016 1.265052 11 1 0 1.401759 2.156888 -0.338705 12 1 0 -1.483413 1.236619 1.272865 13 1 0 -1.470993 -2.147336 -0.330093 14 1 0 -1.551385 -1.251077 1.249540 15 1 0 1.541063 -1.250289 1.259418 16 1 0 1.471227 -2.147554 -0.323293 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3820832 3.3218719 2.1970729 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 222.1408406235 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= 2.77D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Cope Rearragement Tutorial\Optimisationchairboat\B3LYP OPTIMISATIONS\qloQSTt2trial2modifiedOPTFREQB3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999551 -0.002321 -0.000392 0.029874 Ang= -3.43 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) = -234.512302123 A.U. after 14 cycles NFock= 14 Conv=0.58D-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 -0.006216473 -0.005361849 -0.010500453 2 6 -0.007777535 0.004839571 0.030800422 3 6 -0.004255145 0.003547064 -0.001775913 4 6 -0.001160280 0.003608191 -0.004464452 5 6 0.026731227 -0.006666439 -0.007466456 6 6 -0.007631342 -0.003369811 -0.006312139 7 1 0.001634672 -0.001501990 -0.002654122 8 1 -0.005346132 0.002100695 0.008637563 9 1 0.008900754 -0.002519639 -0.006740966 10 1 -0.002212538 -0.000389964 0.001109856 11 1 -0.004000025 0.000495821 0.002711469 12 1 0.000436301 0.000145983 -0.001279217 13 1 0.004263985 -0.000228476 -0.006923552 14 1 0.004706754 0.000221929 -0.003174597 15 1 -0.002299983 0.002184622 0.003995506 16 1 -0.005774241 0.002894293 0.004037052 ------------------------------------------------------------------- Cartesian Forces: Max 0.030800422 RMS 0.007454527 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013908094 RMS 0.005800173 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 --- -0.08202 0.00620 0.01577 0.01775 0.01953 Eigenvalues --- 0.02310 0.03555 0.04393 0.05132 0.05643 Eigenvalues --- 0.05739 0.05932 0.06270 0.06924 0.07372 Eigenvalues --- 0.07579 0.07825 0.07918 0.08147 0.08382 Eigenvalues --- 0.08707 0.09823 0.12706 0.14920 0.15609 Eigenvalues --- 0.16032 0.17572 0.30907 0.34341 0.34434 Eigenvalues --- 0.34439 0.34440 0.34445 0.34447 0.34450 Eigenvalues --- 0.34537 0.34600 0.38323 0.38682 0.39340 Eigenvalues --- 0.41291 0.472141000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 D17 D35 D36 1 0.57925 -0.57540 0.19028 -0.17784 -0.15720 D20 D42 D4 A25 D39 1 0.15634 -0.14342 0.12520 0.12421 -0.11981 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05097 0.11588 -0.00129 -0.08202 2 R2 -0.50738 -0.57540 0.00051 0.00620 3 R3 0.00134 -0.00218 -0.02070 0.01577 4 R4 0.00085 -0.00189 0.00150 0.01775 5 R5 -0.05354 -0.10674 -0.00178 0.01953 6 R6 0.00009 0.01508 0.01014 0.02310 7 R7 0.55339 0.57925 0.00185 0.03555 8 R8 -0.00543 -0.00239 0.00058 0.04393 9 R9 -0.00398 0.00012 -0.01238 0.05132 10 R10 -0.06319 -0.10646 -0.00126 0.05643 11 R11 -0.00406 -0.00031 0.00000 0.05739 12 R12 -0.00546 -0.00152 -0.00022 0.05932 13 R13 0.02773 0.11232 -0.00130 0.06270 14 R14 0.00033 0.01784 0.00033 0.06924 15 R15 0.00127 0.00647 0.00185 0.07372 16 R16 0.00127 0.00675 0.00601 0.07579 17 A1 0.11237 0.11749 -0.00101 0.07825 18 A2 -0.01379 -0.00980 0.00091 0.07918 19 A3 -0.00518 -0.02207 0.00008 0.08147 20 A4 0.01637 -0.01444 -0.00054 0.08382 21 A5 -0.03301 0.01244 -0.00152 0.08707 22 A6 -0.01223 -0.00544 -0.00010 0.09823 23 A7 -0.00731 -0.03957 -0.00081 0.12706 24 A8 -0.00674 0.02125 0.01382 0.14920 25 A9 0.00700 0.01157 -0.00079 0.15609 26 A10 -0.05862 -0.09342 0.00993 0.16032 27 A11 0.03100 0.02792 0.00173 0.17572 28 A12 0.01425 0.03162 0.01699 0.30907 29 A13 -0.04967 -0.04338 -0.00097 0.34341 30 A14 -0.02567 0.00609 -0.00211 0.34434 31 A15 0.02421 0.00952 0.00012 0.34439 32 A16 -0.07389 -0.10553 -0.00039 0.34440 33 A17 -0.03197 0.00558 0.00001 0.34445 34 A18 -0.03572 -0.03510 -0.00002 0.34447 35 A19 0.02412 0.03847 -0.00047 0.34450 36 A20 0.02497 0.02300 -0.00091 0.34537 37 A21 0.02212 0.00770 0.00009 0.34600 38 A22 -0.01263 -0.04502 0.00558 0.38323 39 A23 0.00994 0.00902 0.01113 0.38682 40 A24 -0.00837 0.03063 0.00330 0.39340 41 A25 0.15917 0.12421 0.00086 0.41291 42 A26 0.01784 0.03010 -0.03823 0.47214 43 A27 0.06612 -0.00123 0.000001000.00000 44 A28 0.03842 -0.02582 0.000001000.00000 45 A29 0.03236 0.00258 0.000001000.00000 46 A30 -0.15881 -0.03438 0.000001000.00000 47 D1 -0.00682 0.03448 0.000001000.00000 48 D2 0.03103 0.06981 0.000001000.00000 49 D3 0.08146 0.08987 0.000001000.00000 50 D4 0.11930 0.12520 0.000001000.00000 51 D5 -0.03286 -0.04525 0.000001000.00000 52 D6 0.00499 -0.00991 0.000001000.00000 53 D7 -0.00291 -0.00123 0.000001000.00000 54 D8 -0.08305 -0.00826 0.000001000.00000 55 D9 0.05937 0.02046 0.000001000.00000 56 D10 -0.00265 -0.00425 0.000001000.00000 57 D11 -0.08280 -0.01129 0.000001000.00000 58 D12 0.05962 0.01743 0.000001000.00000 59 D13 0.01308 0.00265 0.000001000.00000 60 D14 -0.06706 -0.00438 0.000001000.00000 61 D15 0.07536 0.02434 0.000001000.00000 62 D16 0.10791 0.08601 0.000001000.00000 63 D17 0.19785 0.19028 0.000001000.00000 64 D18 0.04651 0.04407 0.000001000.00000 65 D19 0.06871 0.05207 0.000001000.00000 66 D20 0.15865 0.15634 0.000001000.00000 67 D21 0.00731 0.01013 0.000001000.00000 68 D22 -0.00684 -0.00581 0.000001000.00000 69 D23 -0.00933 0.00261 0.000001000.00000 70 D24 -0.01154 -0.00136 0.000001000.00000 71 D25 0.00538 -0.00422 0.000001000.00000 72 D26 0.00289 0.00419 0.000001000.00000 73 D27 0.00068 0.00023 0.000001000.00000 74 D28 0.00099 -0.00998 0.000001000.00000 75 D29 -0.00151 -0.00156 0.000001000.00000 76 D30 -0.00372 -0.00553 0.000001000.00000 77 D31 -0.13007 -0.07508 0.000001000.00000 78 D32 -0.07689 -0.05444 0.000001000.00000 79 D33 -0.05398 -0.02641 0.000001000.00000 80 D34 -0.00080 -0.00576 0.000001000.00000 81 D35 -0.21392 -0.17784 0.000001000.00000 82 D36 -0.16074 -0.15720 0.000001000.00000 83 D37 0.01052 -0.04489 0.000001000.00000 84 D38 0.13074 0.06029 0.000001000.00000 85 D39 -0.16742 -0.11981 0.000001000.00000 86 D40 -0.04036 -0.06850 0.000001000.00000 87 D41 0.07986 0.03668 0.000001000.00000 88 D42 -0.21830 -0.14342 0.000001000.00000 RFO step: Lambda0=2.037970211D-05 Lambda=-2.22463500D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.817 Iteration 1 RMS(Cart)= 0.07536162 RMS(Int)= 0.00351500 Iteration 2 RMS(Cart)= 0.00429303 RMS(Int)= 0.00136037 Iteration 3 RMS(Cart)= 0.00001654 RMS(Int)= 0.00136031 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00136031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63008 -0.01359 0.00000 -0.01159 -0.01143 2.61866 R2 4.78858 0.01129 0.00000 -0.07627 -0.07618 4.71240 R3 2.05354 -0.00113 0.00000 -0.00284 -0.00284 2.05070 R4 2.05605 -0.00087 0.00000 -0.00224 -0.00224 2.05381 R5 2.63151 -0.00645 0.00000 -0.00668 -0.00657 2.62494 R6 2.06379 -0.00403 0.00000 0.00062 0.00062 2.06441 R7 4.74965 0.00726 0.00000 -0.15054 -0.15062 4.59902 R8 2.05676 -0.00114 0.00000 -0.00374 -0.00374 2.05302 R9 2.05909 -0.00086 0.00000 -0.00398 -0.00398 2.05511 R10 2.63294 -0.00736 0.00000 -0.00621 -0.00634 2.62660 R11 2.05867 -0.00078 0.00000 -0.00313 -0.00313 2.05554 R12 2.05662 -0.00122 0.00000 -0.00395 -0.00395 2.05267 R13 2.62884 -0.01218 0.00000 -0.01017 -0.01033 2.61851 R14 2.06506 -0.00434 0.00000 0.00068 0.00068 2.06574 R15 2.05725 -0.00097 0.00000 -0.00486 -0.00486 2.05238 R16 2.05419 -0.00091 0.00000 -0.00453 -0.00453 2.04966 A1 1.54984 0.00737 0.00000 0.07242 0.07399 1.62383 A2 2.12478 -0.00058 0.00000 0.00365 0.00385 2.12863 A3 2.08648 -0.00051 0.00000 -0.00636 -0.00551 2.08097 A4 1.67916 0.00236 0.00000 -0.02533 -0.02648 1.65268 A5 1.76578 -0.01007 0.00000 -0.05423 -0.05474 1.71104 A6 2.02775 0.00107 0.00000 0.00424 0.00308 2.03083 A7 2.13709 0.00754 0.00000 -0.02200 -0.02354 2.11355 A8 2.06902 -0.00512 0.00000 0.00504 0.00390 2.07292 A9 2.05780 -0.00340 0.00000 0.00006 -0.00107 2.05673 A10 1.56353 0.00787 0.00000 0.06804 0.06971 1.63325 A11 2.10898 -0.00075 0.00000 0.00632 0.00703 2.11601 A12 2.07867 -0.00098 0.00000 0.00826 0.00927 2.08794 A13 1.77298 -0.00030 0.00000 -0.06415 -0.06581 1.70717 A14 1.84474 -0.01209 0.00000 -0.09950 -0.10045 1.74428 A15 1.97513 0.00371 0.00000 0.03225 0.02637 2.00150 A16 1.56552 0.00788 0.00000 0.07721 0.07841 1.64393 A17 1.83481 -0.01174 0.00000 -0.09235 -0.09321 1.74160 A18 1.76522 -0.00013 0.00000 -0.06434 -0.06581 1.69941 A19 2.08053 -0.00070 0.00000 0.00009 0.00185 2.08238 A20 2.10985 -0.00107 0.00000 0.00864 0.00944 2.11929 A21 1.98011 0.00343 0.00000 0.02866 0.02338 2.00349 A22 2.14458 0.00693 0.00000 -0.02261 -0.02276 2.12182 A23 2.05410 -0.00358 0.00000 0.00791 0.00689 2.06099 A24 2.05881 -0.00432 0.00000 0.00030 -0.00063 2.05818 A25 1.56437 0.00677 0.00000 0.04469 0.04598 1.61035 A26 1.77911 -0.01033 0.00000 -0.06801 -0.06842 1.71070 A27 1.70493 0.00185 0.00000 -0.04009 -0.04073 1.66420 A28 2.09466 -0.00064 0.00000 -0.01206 -0.01156 2.08311 A29 2.11616 -0.00075 0.00000 -0.00553 -0.00549 2.11067 A30 2.00984 0.00187 0.00000 0.03953 0.03735 2.04720 D1 1.59712 -0.01391 0.00000 -0.13010 -0.12981 1.46731 D2 -1.33031 -0.00807 0.00000 -0.03751 -0.03751 -1.36782 D3 -3.00078 -0.00660 0.00000 -0.11482 -0.11426 -3.11505 D4 0.35498 -0.00075 0.00000 -0.02222 -0.02197 0.33301 D5 -0.18616 -0.00648 0.00000 -0.10856 -0.10860 -0.29476 D6 -3.11358 -0.00064 0.00000 -0.01596 -0.01631 -3.12989 D7 -0.00740 -0.00001 0.00000 0.00390 0.00438 -0.00302 D8 -2.11331 0.00024 0.00000 0.01351 0.01475 -2.09856 D9 2.11326 0.00042 0.00000 0.00219 0.00182 2.11508 D10 -2.13328 -0.00037 0.00000 -0.00702 -0.00651 -2.13979 D11 2.04400 -0.00013 0.00000 0.00259 0.00386 2.04786 D12 -0.01262 0.00005 0.00000 -0.00873 -0.00906 -0.02168 D13 2.08541 0.00016 0.00000 0.00818 0.00753 2.09294 D14 -0.02049 0.00040 0.00000 0.01779 0.01790 -0.00259 D15 -2.07711 0.00059 0.00000 0.00646 0.00497 -2.07214 D16 -1.60008 0.01357 0.00000 0.12670 0.12598 -1.47409 D17 2.88071 0.00920 0.00000 0.15944 0.15904 3.03976 D18 0.28126 0.00399 0.00000 0.05258 0.05219 0.33345 D19 1.32866 0.00755 0.00000 0.03527 0.03513 1.36378 D20 -0.47374 0.00319 0.00000 0.06802 0.06819 -0.40556 D21 -3.07320 -0.00203 0.00000 -0.03884 -0.03866 -3.11186 D22 -0.00031 -0.00032 0.00000 0.00610 0.00577 0.00546 D23 2.09876 -0.00039 0.00000 0.01611 0.01357 2.11233 D24 -2.12047 -0.00100 0.00000 -0.01298 -0.01130 -2.13177 D25 2.11940 0.00073 0.00000 0.02114 0.01908 2.13848 D26 -2.06472 0.00066 0.00000 0.03115 0.02688 -2.03784 D27 -0.00076 0.00005 0.00000 0.00206 0.00201 0.00125 D28 -2.09832 0.00006 0.00000 -0.00897 -0.00671 -2.10503 D29 0.00075 -0.00001 0.00000 0.00105 0.00109 0.00184 D30 2.06471 -0.00062 0.00000 -0.02805 -0.02378 2.04093 D31 1.58199 -0.01304 0.00000 -0.10635 -0.10611 1.47588 D32 -1.31276 -0.00776 0.00000 -0.03863 -0.03850 -1.35127 D33 -0.28932 -0.00393 0.00000 -0.04450 -0.04444 -0.33377 D34 3.09911 0.00135 0.00000 0.02322 0.02316 3.12227 D35 -2.90656 -0.00851 0.00000 -0.13339 -0.13320 -3.03976 D36 0.48187 -0.00323 0.00000 -0.06566 -0.06559 0.41628 D37 -1.57683 0.01352 0.00000 0.11851 0.11813 -1.45869 D38 0.23133 0.00543 0.00000 0.06434 0.06417 0.29550 D39 2.98244 0.00726 0.00000 0.13862 0.13833 3.12077 D40 1.31730 0.00833 0.00000 0.05161 0.05164 1.36894 D41 3.12545 0.00024 0.00000 -0.00256 -0.00232 3.12313 D42 -0.40662 0.00207 0.00000 0.07172 0.07184 -0.33478 Item Value Threshold Converged? Maximum Force 0.013908 0.000450 NO RMS Force 0.005800 0.000300 NO Maximum Displacement 0.213928 0.001800 NO RMS Displacement 0.075851 0.001200 NO Predicted change in Energy=-1.373450D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.081861 2.649705 1.098002 2 6 0 -0.863400 1.806287 0.536414 3 6 0 -0.855088 0.442541 0.800240 4 6 0 0.783237 -0.037708 -0.934158 5 6 0 0.907237 1.289750 -1.327097 6 6 0 1.764957 2.161918 -0.676192 7 1 0 0.073944 3.720311 0.920901 8 1 0 -1.430840 2.154982 -0.329521 9 1 0 0.117741 1.717901 -1.950267 10 1 0 2.546890 1.761959 -0.037310 11 1 0 1.867894 3.190817 -1.003606 12 1 0 0.658417 2.306286 1.952896 13 1 0 -1.647828 -0.206184 0.438290 14 1 0 -0.322609 0.066547 1.670749 15 1 0 1.566190 -0.489288 -0.328971 16 1 0 0.182629 -0.742648 -1.501799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385733 0.000000 3 C 2.416219 1.389057 0.000000 4 C 3.441481 2.876511 2.433698 0.000000 5 C 2.900316 2.621954 2.889484 1.389936 0.000000 6 C 2.493695 2.916359 3.464210 2.422535 1.385655 7 H 1.085184 2.165625 3.409023 4.250535 3.414015 8 H 2.137952 1.092437 2.130799 3.174211 2.685217 9 H 3.187710 2.674702 3.184059 2.134836 1.093141 10 H 2.855415 3.458498 3.743770 2.674624 2.138924 11 H 2.810600 3.427616 4.268667 3.406564 2.154429 12 H 1.086829 2.138305 2.663242 3.720883 3.442908 13 H 3.403402 2.162173 1.086410 2.796797 3.447139 14 H 2.676629 2.146129 1.087516 2.831837 3.463500 15 H 3.754032 3.452747 2.829489 1.087745 2.143700 16 H 4.275182 3.427180 2.789429 1.086226 2.164768 6 7 8 9 10 6 C 0.000000 7 H 2.799789 0.000000 8 H 3.214553 2.505631 0.000000 9 H 2.129258 3.500739 2.283848 0.000000 10 H 1.086074 3.296782 4.007767 3.092267 0.000000 11 H 1.084633 2.683719 3.522641 2.475619 1.853752 12 H 2.856112 1.845560 3.097954 3.984120 2.797060 13 H 4.300823 4.314484 2.492332 3.539002 4.657837 14 H 3.775797 3.750936 3.096904 4.004077 3.745119 15 H 2.681224 4.637855 3.996792 3.098110 2.472843 16 H 3.409090 5.079300 3.517638 2.501926 3.742662 11 12 13 14 15 11 H 0.000000 12 H 3.314534 0.000000 13 H 5.096958 3.731662 0.000000 14 H 4.659565 2.461392 1.830176 0.000000 15 H 3.753576 3.721048 3.316436 2.806313 0.000000 16 H 4.308186 4.632201 2.720719 3.312872 1.831381 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 -1.206961 1.239822 0.205652 2 6 0 -1.310048 0.036075 -0.473038 3 6 0 -1.255602 -1.175906 0.203437 4 6 0 1.177196 -1.242025 0.201048 5 6 0 1.311029 -0.031594 -0.468928 6 6 0 1.285968 1.178061 0.206458 7 1 0 -1.271922 2.194873 -0.305506 8 1 0 -1.145018 0.025513 -1.552886 9 1 0 1.138393 -0.018963 -1.548277 10 1 0 1.437425 1.190621 1.281846 11 1 0 1.410561 2.115675 -0.324377 12 1 0 -1.358844 1.257117 1.281677 13 1 0 -1.429430 -2.116731 -0.311267 14 1 0 -1.443076 -1.202822 1.274333 15 1 0 1.362145 -1.281057 1.272243 16 1 0 1.290277 -2.190822 -0.315560 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4244479 3.3435459 2.2254406 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 222.9131062506 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= 2.84D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Cope Rearragement Tutorial\Optimisationchairboat\B3LYP OPTIMISATIONS\qloQSTt2trial2modifiedOPTFREQB3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999883 -0.000984 -0.000659 0.015234 Ang= -1.75 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) = -234.526627155 A.U. after 14 cycles NFock= 14 Conv=0.42D-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 -0.003976549 0.000043454 -0.007734065 2 6 0.000742318 0.002777184 0.017563165 3 6 -0.000921735 -0.003530524 -0.007548433 4 6 -0.007250825 -0.000707530 0.000255442 5 6 0.015978263 -0.002655108 -0.000441252 6 6 -0.009731765 -0.000543577 -0.004098864 7 1 -0.000026813 -0.000210259 -0.000627651 8 1 -0.003844908 0.001689436 0.006643687 9 1 0.006529018 -0.002509595 -0.004628049 10 1 0.000340024 0.001644798 0.001150334 11 1 0.000584807 0.000593708 0.001262180 12 1 0.001315383 0.000601298 -0.000642191 13 1 0.001150527 0.000359321 -0.002455508 14 1 0.002207644 0.000217218 -0.001331683 15 1 -0.001106530 0.000793664 0.001837959 16 1 -0.001988857 0.001436511 0.000794928 ------------------------------------------------------------------- Cartesian Forces: Max 0.017563165 RMS 0.004694192 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009226891 RMS 0.003617481 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 --- -0.08190 0.00598 0.01345 0.01710 0.01995 Eigenvalues --- 0.02556 0.03774 0.04605 0.05330 0.05524 Eigenvalues --- 0.05832 0.06048 0.06539 0.06897 0.07523 Eigenvalues --- 0.07690 0.07748 0.07901 0.08224 0.08696 Eigenvalues --- 0.08802 0.09375 0.13430 0.14652 0.15249 Eigenvalues --- 0.15829 0.17843 0.30520 0.34342 0.34435 Eigenvalues --- 0.34439 0.34440 0.34445 0.34447 0.34450 Eigenvalues --- 0.34538 0.34600 0.38226 0.38618 0.39366 Eigenvalues --- 0.41281 0.467411000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 D17 D35 D36 1 0.60331 -0.56312 0.17117 -0.16410 -0.15141 D20 D42 D39 D4 A25 1 0.15002 -0.14936 -0.13323 0.12771 0.11937 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04701 0.11578 -0.00465 -0.08190 2 R2 -0.51355 -0.56312 0.00082 0.00598 3 R3 0.00084 -0.00210 -0.01574 0.01345 4 R4 0.00046 -0.00184 -0.00120 0.01710 5 R5 -0.05346 -0.10682 0.00104 0.01995 6 R6 0.00020 0.01494 0.00768 0.02556 7 R7 0.51655 0.60331 0.00072 0.03774 8 R8 -0.00601 -0.00218 0.00042 0.04605 9 R9 -0.00463 0.00038 -0.00674 0.05330 10 R10 -0.06228 -0.10717 -0.00020 0.05524 11 R11 -0.00455 -0.00011 0.00022 0.05832 12 R12 -0.00607 -0.00131 -0.00011 0.06048 13 R13 0.02572 0.11135 -0.00140 0.06539 14 R14 0.00045 0.01770 -0.00028 0.06897 15 R15 0.00039 0.00670 0.00026 0.07523 16 R16 0.00045 0.00696 0.00033 0.07690 17 A1 0.12636 0.10982 0.00120 0.07748 18 A2 -0.01382 -0.01114 0.00042 0.07901 19 A3 -0.00458 -0.02054 0.00052 0.08224 20 A4 0.00929 -0.01249 -0.00001 0.08696 21 A5 -0.04199 0.01853 -0.00231 0.08802 22 A6 -0.01210 -0.00513 0.00009 0.09375 23 A7 -0.01396 -0.03537 -0.00062 0.13430 24 A8 -0.00632 0.01827 0.00600 0.14652 25 A9 0.00589 0.01045 0.00112 0.15249 26 A10 -0.04348 -0.09599 0.00544 0.15829 27 A11 0.02975 0.02315 0.00175 0.17843 28 A12 0.01181 0.02467 0.01455 0.30520 29 A13 -0.06166 -0.03840 0.00030 0.34342 30 A14 -0.04391 0.01553 -0.00029 0.34435 31 A15 0.02055 0.00317 0.00001 0.34439 32 A16 -0.05617 -0.11084 0.00000 0.34440 33 A17 -0.04893 0.01399 0.00022 0.34445 34 A18 -0.04811 -0.02877 -0.00004 0.34447 35 A19 0.02038 0.03340 -0.00009 0.34450 36 A20 0.02456 0.01818 0.00011 0.34538 37 A21 0.01914 0.00249 0.00013 0.34600 38 A22 -0.02044 -0.04159 -0.01108 0.38226 39 A23 0.01154 0.00820 0.00721 0.38618 40 A24 -0.00840 0.02839 0.00184 0.39366 41 A25 0.16326 0.11937 0.00194 0.41281 42 A26 0.01197 0.03643 -0.01733 0.46741 43 A27 0.06374 0.00064 0.000001000.00000 44 A28 0.04287 -0.01922 0.000001000.00000 45 A29 0.03439 0.00534 0.000001000.00000 46 A30 -0.15033 -0.03456 0.000001000.00000 47 D1 -0.02766 0.05139 0.000001000.00000 48 D2 0.02495 0.07417 0.000001000.00000 49 D3 0.06189 0.10493 0.000001000.00000 50 D4 0.11449 0.12771 0.000001000.00000 51 D5 -0.05164 -0.03044 0.000001000.00000 52 D6 0.00096 -0.00766 0.000001000.00000 53 D7 -0.00158 -0.00129 0.000001000.00000 54 D8 -0.07704 -0.00852 0.000001000.00000 55 D9 0.06158 0.02014 0.000001000.00000 56 D10 -0.00524 -0.00299 0.000001000.00000 57 D11 -0.08070 -0.01021 0.000001000.00000 58 D12 0.05793 0.01845 0.000001000.00000 59 D13 0.01224 0.00171 0.000001000.00000 60 D14 -0.06322 -0.00552 0.000001000.00000 61 D15 0.07541 0.02314 0.000001000.00000 62 D16 0.12866 0.06940 0.000001000.00000 63 D17 0.22360 0.17117 0.000001000.00000 64 D18 0.05366 0.03490 0.000001000.00000 65 D19 0.07449 0.04825 0.000001000.00000 66 D20 0.16943 0.15002 0.000001000.00000 67 D21 -0.00051 0.01375 0.000001000.00000 68 D22 -0.00545 -0.00709 0.000001000.00000 69 D23 -0.00731 0.00295 0.000001000.00000 70 D24 -0.01119 0.00135 0.000001000.00000 71 D25 0.00630 -0.00894 0.000001000.00000 72 D26 0.00444 0.00110 0.000001000.00000 73 D27 0.00056 -0.00050 0.000001000.00000 74 D28 0.00071 -0.01208 0.000001000.00000 75 D29 -0.00115 -0.00204 0.000001000.00000 76 D30 -0.00504 -0.00364 0.000001000.00000 77 D31 -0.14642 -0.06280 0.000001000.00000 78 D32 -0.08244 -0.05011 0.000001000.00000 79 D33 -0.06022 -0.02018 0.000001000.00000 80 D34 0.00376 -0.00749 0.000001000.00000 81 D35 -0.23458 -0.16410 0.000001000.00000 82 D36 -0.17060 -0.15141 0.000001000.00000 83 D37 0.03020 -0.05903 0.000001000.00000 84 D38 0.14482 0.04947 0.000001000.00000 85 D39 -0.14820 -0.13323 0.000001000.00000 86 D40 -0.03023 -0.07516 0.000001000.00000 87 D41 0.08439 0.03334 0.000001000.00000 88 D42 -0.20863 -0.14936 0.000001000.00000 RFO step: Lambda0=2.637227899D-04 Lambda=-1.37046783D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.733 Iteration 1 RMS(Cart)= 0.06932941 RMS(Int)= 0.00238816 Iteration 2 RMS(Cart)= 0.00337843 RMS(Int)= 0.00069402 Iteration 3 RMS(Cart)= 0.00000776 RMS(Int)= 0.00069401 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00069401 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61866 -0.00532 0.00000 0.00500 0.00503 2.62368 R2 4.71240 0.00514 0.00000 -0.16922 -0.16921 4.54319 R3 2.05070 -0.00011 0.00000 -0.00045 -0.00045 2.05025 R4 2.05381 0.00000 0.00000 0.00013 0.00013 2.05393 R5 2.62494 0.00108 0.00000 0.00326 0.00324 2.62818 R6 2.06441 -0.00273 0.00000 0.00058 0.00058 2.06498 R7 4.59902 0.00026 0.00000 -0.15476 -0.15476 4.44426 R8 2.05302 -0.00024 0.00000 -0.00154 -0.00154 2.05148 R9 2.05511 -0.00006 0.00000 -0.00106 -0.00106 2.05405 R10 2.62660 0.00000 0.00000 0.00035 0.00036 2.62696 R11 2.05554 -0.00011 0.00000 -0.00091 -0.00091 2.05463 R12 2.05267 -0.00025 0.00000 -0.00147 -0.00147 2.05120 R13 2.61851 -0.00460 0.00000 0.00559 0.00557 2.62408 R14 2.06574 -0.00306 0.00000 0.00017 0.00017 2.06590 R15 2.05238 0.00032 0.00000 0.00070 0.00070 2.05309 R16 2.04966 0.00024 0.00000 0.00033 0.00033 2.04999 A1 1.62383 0.00343 0.00000 0.06258 0.06169 1.68552 A2 2.12863 -0.00076 0.00000 -0.00188 -0.00255 2.12608 A3 2.08097 0.00065 0.00000 0.00171 0.00273 2.08370 A4 1.65268 0.00337 0.00000 0.00441 0.00470 1.65738 A5 1.71104 -0.00696 0.00000 -0.05755 -0.05748 1.65355 A6 2.03083 0.00008 0.00000 -0.00369 -0.00407 2.02676 A7 2.11355 0.00798 0.00000 0.00686 0.00603 2.11958 A8 2.07292 -0.00501 0.00000 -0.00971 -0.00970 2.06322 A9 2.05673 -0.00349 0.00000 -0.00829 -0.00832 2.04841 A10 1.63325 0.00523 0.00000 0.05927 0.05845 1.69170 A11 2.11601 -0.00049 0.00000 0.00307 0.00348 2.11949 A12 2.08794 -0.00063 0.00000 0.00432 0.00541 2.09335 A13 1.70717 0.00111 0.00000 -0.03364 -0.03359 1.67358 A14 1.74428 -0.00756 0.00000 -0.08217 -0.08213 1.66215 A15 2.00150 0.00147 0.00000 0.01440 0.01160 2.01310 A16 1.64393 0.00427 0.00000 0.05371 0.05291 1.69684 A17 1.74160 -0.00740 0.00000 -0.07731 -0.07731 1.66430 A18 1.69941 0.00188 0.00000 -0.02897 -0.02880 1.67061 A19 2.08238 0.00018 0.00000 0.00513 0.00623 2.08862 A20 2.11929 -0.00104 0.00000 0.00274 0.00287 2.12216 A21 2.00349 0.00123 0.00000 0.01240 0.01005 2.01354 A22 2.12182 0.00767 0.00000 0.00556 0.00554 2.12735 A23 2.06099 -0.00414 0.00000 -0.00667 -0.00683 2.05415 A24 2.05818 -0.00397 0.00000 -0.00588 -0.00604 2.05215 A25 1.61035 0.00442 0.00000 0.05601 0.05508 1.66543 A26 1.71070 -0.00682 0.00000 -0.06141 -0.06130 1.64940 A27 1.66420 0.00250 0.00000 -0.00699 -0.00676 1.65744 A28 2.08311 0.00052 0.00000 -0.00092 0.00020 2.08330 A29 2.11067 0.00008 0.00000 0.00197 0.00170 2.11238 A30 2.04720 -0.00068 0.00000 0.00227 0.00144 2.04864 D1 1.46731 -0.00923 0.00000 -0.11106 -0.11136 1.35595 D2 -1.36782 -0.00667 0.00000 -0.06797 -0.06807 -1.43589 D3 -3.11505 -0.00315 0.00000 -0.06627 -0.06657 3.10157 D4 0.33301 -0.00059 0.00000 -0.02318 -0.02328 0.30973 D5 -0.29476 -0.00327 0.00000 -0.08104 -0.08117 -0.37593 D6 -3.12989 -0.00071 0.00000 -0.03796 -0.03788 3.11541 D7 -0.00302 -0.00021 0.00000 0.00368 0.00402 0.00100 D8 -2.09856 -0.00069 0.00000 0.00204 0.00335 -2.09521 D9 2.11508 0.00072 0.00000 0.01245 0.01296 2.12804 D10 -2.13979 -0.00028 0.00000 -0.00312 -0.00363 -2.14341 D11 2.04786 -0.00076 0.00000 -0.00477 -0.00430 2.04356 D12 -0.02168 0.00065 0.00000 0.00564 0.00531 -0.01637 D13 2.09294 0.00012 0.00000 0.00932 0.00848 2.10142 D14 -0.00259 -0.00036 0.00000 0.00767 0.00780 0.00521 D15 -2.07214 0.00105 0.00000 0.01808 0.01741 -2.05472 D16 -1.47409 0.00846 0.00000 0.10955 0.10982 -1.36427 D17 3.03976 0.00393 0.00000 0.11141 0.11169 -3.13174 D18 0.33345 0.00265 0.00000 0.05003 0.05002 0.38347 D19 1.36378 0.00564 0.00000 0.06657 0.06662 1.43040 D20 -0.40556 0.00112 0.00000 0.06843 0.06849 -0.33706 D21 -3.11186 -0.00017 0.00000 0.00705 0.00682 -3.10504 D22 0.00546 -0.00053 0.00000 0.00147 0.00126 0.00672 D23 2.11233 -0.00069 0.00000 0.00537 0.00389 2.11622 D24 -2.13177 -0.00064 0.00000 -0.00717 -0.00675 -2.13852 D25 2.13848 0.00021 0.00000 0.01116 0.01034 2.14882 D26 -2.03784 0.00005 0.00000 0.01505 0.01297 -2.02487 D27 0.00125 0.00010 0.00000 0.00252 0.00233 0.00358 D28 -2.10503 0.00020 0.00000 -0.00269 -0.00122 -2.10625 D29 0.00184 0.00004 0.00000 0.00120 0.00140 0.00324 D30 2.04093 0.00009 0.00000 -0.01133 -0.00923 2.03169 D31 1.47588 -0.00863 0.00000 -0.10145 -0.10179 1.37409 D32 -1.35127 -0.00625 0.00000 -0.07503 -0.07513 -1.42639 D33 -0.33377 -0.00258 0.00000 -0.04437 -0.04442 -0.37819 D34 3.12227 -0.00020 0.00000 -0.01795 -0.01776 3.10450 D35 -3.03976 -0.00388 0.00000 -0.10108 -0.10141 -3.14117 D36 0.41628 -0.00150 0.00000 -0.07466 -0.07475 0.34152 D37 -1.45869 0.00855 0.00000 0.09640 0.09678 -1.36191 D38 0.29550 0.00331 0.00000 0.05770 0.05780 0.35329 D39 3.12077 0.00291 0.00000 0.07020 0.07049 -3.09193 D40 1.36894 0.00614 0.00000 0.06987 0.07001 1.43895 D41 3.12313 0.00090 0.00000 0.03117 0.03102 -3.12903 D42 -0.33478 0.00050 0.00000 0.04367 0.04371 -0.29106 Item Value Threshold Converged? Maximum Force 0.009227 0.000450 NO RMS Force 0.003617 0.000300 NO Maximum Displacement 0.180882 0.001800 NO RMS Displacement 0.069269 0.001200 NO Predicted change in Energy=-7.714924D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.111975 2.648062 1.061653 2 6 0 -0.881385 1.810013 0.573243 3 6 0 -0.830069 0.433871 0.767795 4 6 0 0.751099 -0.031014 -0.909928 5 6 0 0.936824 1.277040 -1.342306 6 6 0 1.736616 2.173318 -0.645716 7 1 0 0.097074 3.717941 0.882103 8 1 0 -1.518590 2.179788 -0.233802 9 1 0 0.205147 1.689601 -2.042013 10 1 0 2.481610 1.794446 0.048407 11 1 0 1.835524 3.203694 -0.970286 12 1 0 0.740767 2.308955 1.880780 13 1 0 -1.602164 -0.222258 0.378076 14 1 0 -0.236477 0.022594 1.580184 15 1 0 1.478184 -0.485138 -0.241150 16 1 0 0.125099 -0.727738 -1.458467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388392 0.000000 3 C 2.424137 1.390773 0.000000 4 C 3.387191 2.873009 2.351801 0.000000 5 C 2.887749 2.694303 2.878432 1.390126 0.000000 6 C 2.404152 2.910631 3.407574 2.429019 1.388603 7 H 1.084944 2.166325 3.414348 4.206399 3.407517 8 H 2.134532 1.092742 2.127319 3.239797 2.841266 9 H 3.249627 2.834540 3.247084 2.130774 1.093229 10 H 2.714866 3.403737 3.651835 2.691724 2.141997 11 H 2.721787 3.421465 4.218796 3.412178 2.158253 12 H 1.086895 2.142422 2.687415 3.641924 3.389921 13 H 3.412373 2.165119 1.085596 2.689494 3.413806 14 H 2.698772 2.150512 1.086957 2.679335 3.389869 15 H 3.657972 3.390946 2.681525 1.087265 2.147297 16 H 4.212742 3.403091 2.686619 1.085447 2.165993 6 7 8 9 10 6 C 0.000000 7 H 2.721798 0.000000 8 H 3.281170 2.494298 0.000000 9 H 2.128151 3.560379 2.545816 0.000000 10 H 1.086447 3.175042 4.028614 3.092432 0.000000 11 H 1.084806 2.591911 3.583416 2.469657 1.855032 12 H 2.719060 1.843079 3.097230 4.007343 2.579311 13 H 4.234901 4.320489 2.480163 3.574691 4.566508 14 H 3.670604 3.775468 3.096424 4.011765 3.588007 15 H 2.701453 4.564541 4.010304 3.097293 2.507431 16 H 3.416676 5.024252 3.557418 2.488064 3.766327 11 12 13 14 15 11 H 0.000000 12 H 3.182393 0.000000 13 H 5.037155 3.762245 0.000000 14 H 4.573563 2.504558 1.835788 0.000000 15 H 3.777144 3.585153 3.152949 2.552471 0.000000 16 H 4.315094 4.555339 2.571349 3.150735 1.836179 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 -1.161243 1.243379 0.198983 2 6 0 -1.349548 0.035781 -0.459714 3 6 0 -1.212510 -1.180215 0.201213 4 6 0 1.138429 -1.243496 0.194196 5 6 0 1.343860 -0.033640 -0.458873 6 6 0 1.242156 1.183294 0.202145 7 1 0 -1.230644 2.194248 -0.318833 8 1 0 -1.278823 0.025575 -1.550118 9 1 0 1.266484 -0.025332 -1.549328 10 1 0 1.326736 1.210103 1.284962 11 1 0 1.360197 2.120749 -0.330819 12 1 0 -1.251619 1.280207 1.281488 13 1 0 -1.350895 -2.124566 -0.316057 14 1 0 -1.309644 -1.223678 1.282948 15 1 0 1.241794 -1.295870 1.275268 16 1 0 1.219545 -2.192051 -0.327204 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4100507 3.4405214 2.2580864 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 223.8205104715 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= 2.89D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Cope Rearragement Tutorial\Optimisationchairboat\B3LYP OPTIMISATIONS\qloQSTt2trial2modifiedOPTFREQB3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000405 -0.000573 -0.000283 Ang= 0.09 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) = -234.534526660 A.U. after 13 cycles NFock= 13 Conv=0.71D-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 -0.002952640 -0.001485207 -0.006672515 2 6 0.002092645 0.001212645 0.011696342 3 6 0.002160194 -0.001533671 -0.008415828 4 6 -0.007506347 0.001166841 0.002950501 5 6 0.011961838 -0.000918677 0.000181201 6 6 -0.010540254 -0.001883215 -0.001919602 7 1 -0.001408054 0.000177340 0.000846833 8 1 -0.002272557 0.001126679 0.005217217 9 1 0.004884011 -0.002019138 -0.002587920 10 1 0.000770064 0.001854336 0.000113039 11 1 0.002220476 -0.000415801 -0.000333841 12 1 0.000714796 0.000575477 -0.000381597 13 1 -0.001084020 0.001013241 0.000667782 14 1 0.000283375 0.000346831 -0.000011772 15 1 -0.000080577 0.000219697 0.000084395 16 1 0.000757049 0.000562622 -0.001434234 ------------------------------------------------------------------- Cartesian Forces: Max 0.011961838 RMS 0.003796282 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006334437 RMS 0.002558109 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 --- -0.08123 0.00594 0.01316 0.01631 0.02003 Eigenvalues --- 0.02481 0.03881 0.04828 0.05378 0.05554 Eigenvalues --- 0.05829 0.06050 0.06573 0.06798 0.07234 Eigenvalues --- 0.07943 0.07984 0.08005 0.08336 0.08867 Eigenvalues --- 0.08880 0.08978 0.14128 0.14564 0.15083 Eigenvalues --- 0.15753 0.18281 0.30264 0.34342 0.34435 Eigenvalues --- 0.34439 0.34440 0.34445 0.34447 0.34450 Eigenvalues --- 0.34538 0.34600 0.38103 0.38554 0.39369 Eigenvalues --- 0.41289 0.465381000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 D17 D42 D35 1 0.62561 -0.54950 0.15850 -0.15381 -0.15309 D36 D20 D39 D4 A25 1 -0.14305 0.14188 -0.14012 0.13036 0.11610 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04162 0.11457 -0.00380 -0.08123 2 R2 -0.51771 -0.54950 0.00035 0.00594 3 R3 0.00154 -0.00208 -0.01189 0.01316 4 R4 0.00108 -0.00186 -0.00037 0.01631 5 R5 -0.06448 -0.10715 -0.00070 0.02003 6 R6 0.00022 0.01479 0.00367 0.02481 7 R7 0.47825 0.62561 0.00028 0.03881 8 R8 -0.00542 -0.00209 0.00025 0.04828 9 R9 -0.00412 0.00049 -0.00049 0.05378 10 R10 -0.04406 -0.10725 -0.00227 0.05554 11 R11 -0.00404 -0.00005 0.00016 0.05829 12 R12 -0.00545 -0.00122 0.00005 0.06050 13 R13 0.03830 0.11002 0.00047 0.06573 14 R14 0.00033 0.01756 -0.00125 0.06798 15 R15 0.00125 0.00666 0.00004 0.07234 16 R16 0.00123 0.00692 0.00028 0.07943 17 A1 0.13333 0.10449 0.00007 0.07984 18 A2 -0.02528 -0.01372 0.00014 0.08005 19 A3 0.00204 -0.01969 -0.00072 0.08336 20 A4 0.00984 -0.01040 0.00184 0.08867 21 A5 -0.03741 0.02151 -0.00049 0.08880 22 A6 -0.01282 -0.00498 -0.00058 0.08978 23 A7 -0.00725 -0.03322 -0.00111 0.14128 24 A8 -0.01052 0.01729 0.00525 0.14564 25 A9 0.00472 0.00959 0.00129 0.15083 26 A10 -0.05554 -0.09794 0.00567 0.15753 27 A11 0.02875 0.02073 0.00140 0.18281 28 A12 0.01025 0.02051 0.00888 0.30264 29 A13 -0.05236 -0.03608 -0.00006 0.34342 30 A14 -0.04197 0.02247 -0.00006 0.34435 31 A15 0.01490 0.00011 -0.00002 0.34439 32 A16 -0.02221 -0.11279 0.00007 0.34440 33 A17 -0.06241 0.02040 0.00005 0.34445 34 A18 -0.05671 -0.02630 -0.00007 0.34447 35 A19 0.01306 0.02964 -0.00004 0.34450 36 A20 0.02061 0.01535 -0.00020 0.34538 37 A21 0.01725 -0.00024 0.00008 0.34600 38 A22 -0.01762 -0.03907 -0.00699 0.38103 39 A23 -0.01866 0.00727 0.00458 0.38554 40 A24 -0.00017 0.02709 0.00138 0.39369 41 A25 0.16228 0.11610 0.00015 0.41289 42 A26 0.03113 0.03893 -0.01337 0.46538 43 A27 -0.04956 0.00059 0.000001000.00000 44 A28 0.07203 -0.01634 0.000001000.00000 45 A29 0.06959 0.00330 0.000001000.00000 46 A30 -0.18568 -0.03371 0.000001000.00000 47 D1 -0.01313 0.05963 0.000001000.00000 48 D2 0.02832 0.07797 0.000001000.00000 49 D3 0.07965 0.11201 0.000001000.00000 50 D4 0.12110 0.13036 0.000001000.00000 51 D5 -0.04848 -0.02294 0.000001000.00000 52 D6 -0.00703 -0.00459 0.000001000.00000 53 D7 -0.00637 -0.00133 0.000001000.00000 54 D8 -0.10803 -0.00775 0.000001000.00000 55 D9 0.08238 0.02085 0.000001000.00000 56 D10 -0.00614 -0.00387 0.000001000.00000 57 D11 -0.10780 -0.01029 0.000001000.00000 58 D12 0.08262 0.01831 0.000001000.00000 59 D13 0.01071 -0.00040 0.000001000.00000 60 D14 -0.09095 -0.00683 0.000001000.00000 61 D15 0.09946 0.02178 0.000001000.00000 62 D16 0.12369 0.05697 0.000001000.00000 63 D17 0.21529 0.15850 0.000001000.00000 64 D18 0.04295 0.02861 0.000001000.00000 65 D19 0.07968 0.04034 0.000001000.00000 66 D20 0.17128 0.14188 0.000001000.00000 67 D21 -0.00106 0.01198 0.000001000.00000 68 D22 -0.00379 -0.00795 0.000001000.00000 69 D23 -0.00722 0.00571 0.000001000.00000 70 D24 -0.00826 0.00464 0.000001000.00000 71 D25 0.00356 -0.01392 0.000001000.00000 72 D26 0.00013 -0.00026 0.000001000.00000 73 D27 -0.00091 -0.00132 0.000001000.00000 74 D28 0.00400 -0.01573 0.000001000.00000 75 D29 0.00056 -0.00207 0.000001000.00000 76 D30 -0.00048 -0.00313 0.000001000.00000 77 D31 -0.17458 -0.05180 0.000001000.00000 78 D32 -0.05315 -0.04176 0.000001000.00000 79 D33 -0.09096 -0.01472 0.000001000.00000 80 D34 0.03047 -0.00468 0.000001000.00000 81 D35 -0.25196 -0.15309 0.000001000.00000 82 D36 -0.13054 -0.14305 0.000001000.00000 83 D37 0.08102 -0.06628 0.000001000.00000 84 D38 0.22448 0.04364 0.000001000.00000 85 D39 0.02487 -0.14012 0.000001000.00000 86 D40 -0.04371 -0.07997 0.000001000.00000 87 D41 0.09975 0.02995 0.000001000.00000 88 D42 -0.09985 -0.15381 0.000001000.00000 RFO step: Lambda0=1.774898134D-04 Lambda=-8.37755194D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.800 Iteration 1 RMS(Cart)= 0.06437308 RMS(Int)= 0.00235473 Iteration 2 RMS(Cart)= 0.00336634 RMS(Int)= 0.00055799 Iteration 3 RMS(Cart)= 0.00000786 RMS(Int)= 0.00055797 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00055797 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62368 -0.00516 0.00000 -0.00147 -0.00152 2.62217 R2 4.54319 0.00342 0.00000 -0.19366 -0.19366 4.34953 R3 2.05025 0.00006 0.00000 -0.00004 -0.00004 2.05021 R4 2.05393 -0.00005 0.00000 -0.00015 -0.00015 2.05378 R5 2.62818 -0.00056 0.00000 -0.00390 -0.00392 2.62426 R6 2.06498 -0.00215 0.00000 0.00081 0.00081 2.06579 R7 4.44426 0.00062 0.00000 -0.14751 -0.14751 4.29675 R8 2.05148 -0.00008 0.00000 -0.00130 -0.00130 2.05018 R9 2.05405 0.00001 0.00000 -0.00047 -0.00047 2.05358 R10 2.62696 -0.00058 0.00000 -0.00309 -0.00306 2.62390 R11 2.05463 -0.00010 0.00000 -0.00084 -0.00084 2.05379 R12 2.05120 -0.00007 0.00000 -0.00108 -0.00108 2.05012 R13 2.62408 -0.00506 0.00000 -0.00205 -0.00200 2.62208 R14 2.06590 -0.00237 0.00000 0.00043 0.00043 2.06634 R15 2.05309 -0.00005 0.00000 -0.00002 -0.00002 2.05307 R16 2.04999 -0.00010 0.00000 -0.00059 -0.00059 2.04940 A1 1.68552 0.00204 0.00000 0.06241 0.06147 1.74699 A2 2.12608 -0.00101 0.00000 -0.00962 -0.01156 2.11453 A3 2.08370 0.00064 0.00000 0.00238 0.00316 2.08686 A4 1.65738 0.00365 0.00000 0.03073 0.03116 1.68855 A5 1.65355 -0.00472 0.00000 -0.05367 -0.05339 1.60016 A6 2.02676 0.00000 0.00000 -0.00672 -0.00652 2.02024 A7 2.11958 0.00430 0.00000 -0.00165 -0.00227 2.11732 A8 2.06322 -0.00299 0.00000 -0.00722 -0.00717 2.05605 A9 2.04841 -0.00157 0.00000 -0.00110 -0.00112 2.04729 A10 1.69170 0.00338 0.00000 0.05789 0.05692 1.74862 A11 2.11949 -0.00084 0.00000 -0.00548 -0.00606 2.11344 A12 2.09335 -0.00042 0.00000 0.00059 0.00168 2.09503 A13 1.67358 0.00274 0.00000 0.00444 0.00475 1.67833 A14 1.66215 -0.00450 0.00000 -0.06423 -0.06389 1.59826 A15 2.01310 0.00060 0.00000 0.00423 0.00383 2.01693 A16 1.69684 0.00252 0.00000 0.05107 0.05018 1.74702 A17 1.66430 -0.00444 0.00000 -0.06150 -0.06118 1.60312 A18 1.67061 0.00330 0.00000 0.00864 0.00895 1.67956 A19 2.08862 0.00018 0.00000 0.00262 0.00355 2.09217 A20 2.12216 -0.00126 0.00000 -0.00657 -0.00717 2.11499 A21 2.01354 0.00051 0.00000 0.00333 0.00311 2.01665 A22 2.12735 0.00405 0.00000 -0.00259 -0.00289 2.12447 A23 2.05415 -0.00227 0.00000 -0.00206 -0.00213 2.05202 A24 2.05215 -0.00207 0.00000 -0.00310 -0.00311 2.04904 A25 1.66543 0.00314 0.00000 0.06397 0.06307 1.72851 A26 1.64940 -0.00455 0.00000 -0.05295 -0.05282 1.59658 A27 1.65744 0.00313 0.00000 0.02166 0.02179 1.67923 A28 2.08330 0.00071 0.00000 0.00237 0.00327 2.08657 A29 2.11238 -0.00027 0.00000 -0.00236 -0.00396 2.10842 A30 2.04864 -0.00099 0.00000 -0.01040 -0.01034 2.03830 D1 1.35595 -0.00633 0.00000 -0.11045 -0.11055 1.24541 D2 -1.43589 -0.00513 0.00000 -0.07781 -0.07774 -1.51363 D3 3.10157 -0.00086 0.00000 -0.03521 -0.03572 3.06585 D4 0.30973 0.00034 0.00000 -0.00257 -0.00291 0.30682 D5 -0.37593 -0.00216 0.00000 -0.08513 -0.08517 -0.46111 D6 3.11541 -0.00095 0.00000 -0.05248 -0.05237 3.06304 D7 0.00100 -0.00013 0.00000 0.00333 0.00351 0.00451 D8 -2.09521 -0.00060 0.00000 -0.00019 0.00107 -2.09414 D9 2.12804 0.00062 0.00000 0.01484 0.01640 2.14444 D10 -2.14341 -0.00016 0.00000 -0.00387 -0.00547 -2.14888 D11 2.04356 -0.00063 0.00000 -0.00740 -0.00791 2.03565 D12 -0.01637 0.00059 0.00000 0.00763 0.00742 -0.00895 D13 2.10142 0.00000 0.00000 0.00620 0.00520 2.10662 D14 0.00521 -0.00047 0.00000 0.00268 0.00276 0.00797 D15 -2.05472 0.00076 0.00000 0.01770 0.01809 -2.03664 D16 -1.36427 0.00596 0.00000 0.11125 0.11143 -1.25284 D17 -3.13174 0.00069 0.00000 0.06979 0.07014 -3.06159 D18 0.38347 0.00262 0.00000 0.07099 0.07105 0.45452 D19 1.43040 0.00448 0.00000 0.07770 0.07762 1.50803 D20 -0.33706 -0.00079 0.00000 0.03624 0.03634 -0.30072 D21 -3.10504 0.00114 0.00000 0.03743 0.03724 -3.06780 D22 0.00672 -0.00041 0.00000 0.00035 0.00028 0.00700 D23 2.11622 -0.00066 0.00000 -0.00005 -0.00100 2.11522 D24 -2.13852 -0.00034 0.00000 -0.00504 -0.00578 -2.14430 D25 2.14882 -0.00002 0.00000 0.00728 0.00789 2.15672 D26 -2.02487 -0.00027 0.00000 0.00688 0.00662 -2.01825 D27 0.00358 0.00005 0.00000 0.00189 0.00184 0.00542 D28 -2.10625 0.00030 0.00000 0.00197 0.00296 -2.10329 D29 0.00324 0.00005 0.00000 0.00158 0.00169 0.00494 D30 2.03169 0.00037 0.00000 -0.00341 -0.00309 2.02860 D31 1.37409 -0.00624 0.00000 -0.11091 -0.11097 1.26312 D32 -1.42639 -0.00482 0.00000 -0.08451 -0.08439 -1.51078 D33 -0.37819 -0.00259 0.00000 -0.07006 -0.07008 -0.44827 D34 3.10450 -0.00117 0.00000 -0.04366 -0.04350 3.06101 D35 -3.14117 -0.00095 0.00000 -0.06888 -0.06919 3.07282 D36 0.34152 0.00047 0.00000 -0.04248 -0.04261 0.29891 D37 -1.36191 0.00613 0.00000 0.10182 0.10208 -1.25983 D38 0.35329 0.00280 0.00000 0.07802 0.07814 0.43143 D39 -3.09193 0.00052 0.00000 0.03671 0.03703 -3.05489 D40 1.43895 0.00468 0.00000 0.07564 0.07573 1.51467 D41 -3.12903 0.00134 0.00000 0.05184 0.05178 -3.07725 D42 -0.29106 -0.00093 0.00000 0.01053 0.01067 -0.28039 Item Value Threshold Converged? Maximum Force 0.006334 0.000450 NO RMS Force 0.002558 0.000300 NO Maximum Displacement 0.208802 0.001800 NO RMS Displacement 0.064186 0.001200 NO Predicted change in Energy=-4.811801D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.141559 2.639800 1.021149 2 6 0 -0.893027 1.810768 0.611582 3 6 0 -0.804235 0.430507 0.735987 4 6 0 0.722393 -0.022234 -0.887079 5 6 0 0.969048 1.261839 -1.354274 6 6 0 1.696968 2.180936 -0.612200 7 1 0 0.099364 3.711770 0.859422 8 1 0 -1.600655 2.203477 -0.123309 9 1 0 0.306556 1.653828 -2.130869 10 1 0 2.410547 1.827871 0.127053 11 1 0 1.813141 3.203507 -0.954231 12 1 0 0.817971 2.306622 1.803853 13 1 0 -1.582504 -0.218198 0.348032 14 1 0 -0.166609 -0.006928 1.499543 15 1 0 1.401305 -0.477355 -0.170757 16 1 0 0.099410 -0.713033 -1.445330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387591 0.000000 3 C 2.420087 1.388698 0.000000 4 C 3.326428 2.866262 2.273744 0.000000 5 C 2.868126 2.762831 2.864409 1.388507 0.000000 6 C 2.301670 2.888380 3.337309 2.424730 1.387545 7 H 1.084922 2.158720 3.405644 4.169078 3.414522 8 H 2.129664 1.093170 2.125111 3.306612 3.000888 9 H 3.306749 2.997443 3.308964 2.128172 1.093459 10 H 2.570398 3.338961 3.557844 2.702076 2.143044 11 H 2.648411 3.422694 4.170974 3.405824 2.154669 12 H 1.086815 2.143571 2.700315 3.560031 3.329889 13 H 3.404942 2.159060 1.084910 2.622299 3.405698 14 H 2.707212 2.149460 1.086708 2.546866 3.323215 15 H 3.567107 3.333394 2.551627 1.086818 2.147639 16 H 4.162546 3.403731 2.623433 1.084876 2.159788 6 7 8 9 10 6 C 0.000000 7 H 2.657340 0.000000 8 H 3.333743 2.476039 0.000000 9 H 2.125429 3.635917 2.823095 0.000000 10 H 1.086437 3.070343 4.036521 3.091162 0.000000 11 H 1.084496 2.546507 3.653011 2.460849 1.848904 12 H 2.574052 1.839235 3.094243 4.021160 2.361602 13 H 4.175264 4.305212 2.467185 3.635655 4.492181 14 H 3.566389 3.782752 3.094516 4.020186 3.448471 15 H 2.710867 4.506116 4.025030 3.095554 2.534033 16 H 3.409012 4.989064 3.625464 2.472834 3.777557 11 12 13 14 15 11 H 0.000000 12 H 3.066235 0.000000 13 H 4.993432 3.775767 0.000000 14 H 4.499701 2.532690 1.837218 0.000000 15 H 3.785787 3.462642 3.039641 2.338708 0.000000 16 H 4.303177 4.493533 2.507956 3.040005 1.837120 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 -1.126702 1.227481 0.190587 2 6 0 -1.385272 0.019786 -0.441887 3 6 0 -1.156303 -1.192419 0.195775 4 6 0 1.117144 -1.228180 0.187360 5 6 0 1.377285 -0.019048 -0.443734 6 6 0 1.174745 1.195853 0.195229 7 1 0 -1.240149 2.170871 -0.333054 8 1 0 -1.418145 0.013208 -1.534543 9 1 0 1.404816 -0.014297 -1.536836 10 1 0 1.201192 1.241527 1.280383 11 1 0 1.306056 2.131781 -0.336681 12 1 0 -1.160047 1.282637 1.275489 13 1 0 -1.289502 -2.134052 -0.326351 14 1 0 -1.183032 -1.249943 1.280630 15 1 0 1.155279 -1.292075 1.271628 16 1 0 1.218148 -2.170497 -0.340648 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4408571 3.5370635 2.2953252 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 225.1768373238 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= 2.91D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Cope Rearragement Tutorial\Optimisationchairboat\B3LYP OPTIMISATIONS\qloQSTt2trial2modifiedOPTFREQB3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 0.000260 -0.000234 -0.006311 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) = -234.539420151 A.U. after 13 cycles NFock= 13 Conv=0.41D-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 0.000266154 0.001051714 -0.004180942 2 6 0.000613600 0.000515913 0.005361438 3 6 0.002041752 -0.002887968 -0.007013082 4 6 -0.006828037 0.000161683 0.003003026 5 6 0.006429326 -0.000644897 -0.001174707 6 6 -0.007273883 0.000921877 0.000920997 7 1 -0.001431830 0.000711813 0.001869580 8 1 -0.000889000 0.000343200 0.003959052 9 1 0.003478782 -0.001657473 -0.000816401 10 1 0.001393078 0.001178334 -0.001077392 11 1 0.003164449 -0.000270645 -0.001177610 12 1 -0.000442081 0.000616884 0.000366065 13 1 -0.002232768 0.000377625 0.002453916 14 1 -0.001294571 0.000538349 0.001100402 15 1 0.000888416 -0.000191968 -0.001290557 16 1 0.002116613 -0.000764441 -0.002303785 ------------------------------------------------------------------- Cartesian Forces: Max 0.007273883 RMS 0.002681560 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003577321 RMS 0.001699495 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 --- -0.08100 0.00587 0.01239 0.01535 0.02010 Eigenvalues --- 0.02473 0.03989 0.05007 0.05200 0.05795 Eigenvalues --- 0.05965 0.06099 0.06444 0.06720 0.06853 Eigenvalues --- 0.08100 0.08128 0.08188 0.08466 0.08624 Eigenvalues --- 0.09025 0.09232 0.14482 0.14927 0.14963 Eigenvalues --- 0.15703 0.18712 0.30001 0.34342 0.34435 Eigenvalues --- 0.34439 0.34440 0.34446 0.34447 0.34450 Eigenvalues --- 0.34538 0.34600 0.37997 0.38516 0.39352 Eigenvalues --- 0.41281 0.464461000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D42 D17 D35 1 0.63565 -0.54436 -0.15438 0.15276 -0.14727 D39 D36 D20 D4 A25 1 -0.14243 -0.13922 0.13797 0.12990 0.11542 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04054 0.11477 -0.00161 -0.08100 2 R2 -0.52236 -0.54436 0.00044 0.00587 3 R3 0.00176 -0.00193 -0.00722 0.01239 4 R4 0.00123 -0.00192 -0.00011 0.01535 5 R5 -0.06502 -0.10634 -0.00034 0.02010 6 R6 0.00027 0.01458 0.00159 0.02473 7 R7 0.45215 0.63565 -0.00016 0.03989 8 R8 -0.00517 -0.00189 -0.00006 0.05007 9 R9 -0.00386 0.00045 -0.00018 0.05200 10 R10 -0.03965 -0.10636 0.00140 0.05795 11 R11 -0.00384 -0.00009 -0.00045 0.05965 12 R12 -0.00518 -0.00104 0.00091 0.06099 13 R13 0.03879 0.11028 -0.00081 0.06444 14 R14 0.00033 0.01735 -0.00219 0.06720 15 R15 0.00145 0.00660 -0.00008 0.06853 16 R16 0.00137 0.00709 0.00067 0.08100 17 A1 0.13114 0.10263 -0.00012 0.08128 18 A2 -0.03481 -0.01790 -0.00002 0.08188 19 A3 0.00561 -0.02009 -0.00066 0.08466 20 A4 0.01753 -0.00904 -0.00027 0.08624 21 A5 -0.03822 0.02225 -0.00040 0.09025 22 A6 -0.01381 -0.00617 0.00034 0.09232 23 A7 -0.00297 -0.03047 0.00350 0.14482 24 A8 -0.01242 0.01608 0.00075 0.14927 25 A9 0.00195 0.00800 -0.00038 0.14963 26 A10 -0.05594 -0.09764 0.00420 0.15703 27 A11 0.02960 0.02168 0.00062 0.18712 28 A12 0.00987 0.01911 0.00737 0.30001 29 A13 -0.04736 -0.03641 -0.00018 0.34342 30 A14 -0.04132 0.02498 0.00046 0.34435 31 A15 0.01270 -0.00014 -0.00001 0.34439 32 A16 -0.01694 -0.11188 0.00006 0.34440 33 A17 -0.06452 0.02266 -0.00056 0.34446 34 A18 -0.05307 -0.02672 -0.00004 0.34447 35 A19 0.01196 0.02822 0.00030 0.34450 36 A20 0.02121 0.01621 0.00034 0.34538 37 A21 0.01533 -0.00039 0.00004 0.34600 38 A22 -0.01814 -0.03571 -0.00820 0.37997 39 A23 -0.02286 0.00575 0.00242 0.38516 40 A24 0.00121 0.02547 -0.00026 0.39352 41 A25 0.16068 0.11542 0.00177 0.41281 42 A26 0.03403 0.03941 -0.00494 0.46446 43 A27 -0.04801 -0.00042 0.000001000.00000 44 A28 0.07790 -0.01670 0.000001000.00000 45 A29 0.06963 -0.00248 0.000001000.00000 46 A30 -0.20158 -0.03392 0.000001000.00000 47 D1 -0.01746 0.06164 0.000001000.00000 48 D2 0.02159 0.07826 0.000001000.00000 49 D3 0.07986 0.11329 0.000001000.00000 50 D4 0.11892 0.12990 0.000001000.00000 51 D5 -0.05215 -0.02067 0.000001000.00000 52 D6 -0.01310 -0.00405 0.000001000.00000 53 D7 -0.00716 -0.00083 0.000001000.00000 54 D8 -0.11309 -0.00579 0.000001000.00000 55 D9 0.08986 0.02315 0.000001000.00000 56 D10 -0.00974 -0.00601 0.000001000.00000 57 D11 -0.11567 -0.01097 0.000001000.00000 58 D12 0.08729 0.01797 0.000001000.00000 59 D13 0.00822 -0.00221 0.000001000.00000 60 D14 -0.09771 -0.00717 0.000001000.00000 61 D15 0.10524 0.02177 0.000001000.00000 62 D16 0.12363 0.05090 0.000001000.00000 63 D17 0.20847 0.15276 0.000001000.00000 64 D18 0.04324 0.02606 0.000001000.00000 65 D19 0.08176 0.03611 0.000001000.00000 66 D20 0.16660 0.13797 0.000001000.00000 67 D21 0.00137 0.01128 0.000001000.00000 68 D22 -0.00192 -0.00834 0.000001000.00000 69 D23 -0.00670 0.00966 0.000001000.00000 70 D24 -0.00479 0.01000 0.000001000.00000 71 D25 0.00173 -0.02012 0.000001000.00000 72 D26 -0.00305 -0.00212 0.000001000.00000 73 D27 -0.00115 -0.00178 0.000001000.00000 74 D28 0.00511 -0.01995 0.000001000.00000 75 D29 0.00032 -0.00195 0.000001000.00000 76 D30 0.00223 -0.00161 0.000001000.00000 77 D31 -0.17757 -0.04564 0.000001000.00000 78 D32 -0.05576 -0.03759 0.000001000.00000 79 D33 -0.09414 -0.01207 0.000001000.00000 80 D34 0.02766 -0.00402 0.000001000.00000 81 D35 -0.24631 -0.14727 0.000001000.00000 82 D36 -0.12450 -0.13922 0.000001000.00000 83 D37 0.08937 -0.06890 0.000001000.00000 84 D38 0.24195 0.04160 0.000001000.00000 85 D39 0.02217 -0.14243 0.000001000.00000 86 D40 -0.03705 -0.08086 0.000001000.00000 87 D41 0.11552 0.02965 0.000001000.00000 88 D42 -0.10426 -0.15438 0.000001000.00000 RFO step: Lambda0=3.186183510D-05 Lambda=-4.05230875D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05141535 RMS(Int)= 0.00211441 Iteration 2 RMS(Cart)= 0.00255480 RMS(Int)= 0.00077800 Iteration 3 RMS(Cart)= 0.00000381 RMS(Int)= 0.00077800 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00077800 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62217 -0.00005 0.00000 0.00944 0.00934 2.63151 R2 4.34953 0.00300 0.00000 -0.17633 -0.17633 4.17320 R3 2.05021 0.00048 0.00000 0.00232 0.00232 2.05252 R4 2.05378 -0.00020 0.00000 -0.00102 -0.00102 2.05276 R5 2.62426 0.00196 0.00000 0.00752 0.00748 2.63174 R6 2.06579 -0.00196 0.00000 -0.00061 -0.00061 2.06519 R7 4.29675 0.00231 0.00000 -0.13563 -0.13564 4.16112 R8 2.05018 0.00050 0.00000 0.00180 0.00180 2.05199 R9 2.05358 -0.00020 0.00000 -0.00118 -0.00118 2.05240 R10 2.62390 0.00162 0.00000 0.00793 0.00797 2.63187 R11 2.05379 -0.00021 0.00000 -0.00139 -0.00139 2.05240 R12 2.05012 0.00046 0.00000 0.00178 0.00178 2.05190 R13 2.62208 -0.00023 0.00000 0.00675 0.00685 2.62893 R14 2.06634 -0.00212 0.00000 -0.00101 -0.00101 2.06533 R15 2.05307 -0.00020 0.00000 -0.00070 -0.00070 2.05237 R16 2.04940 0.00045 0.00000 0.00230 0.00230 2.05170 A1 1.74699 0.00066 0.00000 0.04956 0.04831 1.79530 A2 2.11453 -0.00065 0.00000 -0.01041 -0.01315 2.10137 A3 2.08686 0.00010 0.00000 -0.00451 -0.00472 2.08213 A4 1.68855 0.00311 0.00000 0.05129 0.05169 1.74024 A5 1.60016 -0.00190 0.00000 -0.02570 -0.02514 1.57502 A6 2.02024 -0.00017 0.00000 -0.01410 -0.01442 2.00582 A7 2.11732 0.00338 0.00000 0.00318 0.00270 2.12001 A8 2.05605 -0.00205 0.00000 -0.00639 -0.00622 2.04983 A9 2.04729 -0.00127 0.00000 -0.00076 -0.00062 2.04667 A10 1.74862 0.00120 0.00000 0.04656 0.04529 1.79391 A11 2.11344 -0.00061 0.00000 -0.00671 -0.00889 2.10455 A12 2.09503 -0.00060 0.00000 -0.00891 -0.00892 2.08611 A13 1.67833 0.00330 0.00000 0.04279 0.04312 1.72145 A14 1.59826 -0.00132 0.00000 -0.02541 -0.02478 1.57348 A15 2.01693 0.00005 0.00000 -0.00836 -0.00857 2.00835 A16 1.74702 0.00107 0.00000 0.04421 0.04308 1.79011 A17 1.60312 -0.00155 0.00000 -0.02709 -0.02642 1.57670 A18 1.67956 0.00346 0.00000 0.04547 0.04572 1.72528 A19 2.09217 -0.00021 0.00000 -0.00732 -0.00742 2.08475 A20 2.11499 -0.00095 0.00000 -0.00844 -0.01049 2.10450 A21 2.01665 0.00006 0.00000 -0.00802 -0.00817 2.00848 A22 2.12447 0.00307 0.00000 0.00035 -0.00014 2.12432 A23 2.05202 -0.00173 0.00000 -0.00101 -0.00089 2.05113 A24 2.04904 -0.00138 0.00000 -0.00370 -0.00349 2.04555 A25 1.72851 0.00160 0.00000 0.05685 0.05576 1.78427 A26 1.59658 -0.00178 0.00000 -0.02157 -0.02122 1.57535 A27 1.67923 0.00298 0.00000 0.04673 0.04676 1.72599 A28 2.08657 0.00024 0.00000 -0.00309 -0.00352 2.08306 A29 2.10842 -0.00031 0.00000 -0.00410 -0.00710 2.10132 A30 2.03830 -0.00091 0.00000 -0.02132 -0.02175 2.01655 D1 1.24541 -0.00337 0.00000 -0.09699 -0.09718 1.14822 D2 -1.51363 -0.00322 0.00000 -0.08508 -0.08502 -1.59865 D3 3.06585 0.00063 0.00000 -0.00495 -0.00573 3.06012 D4 0.30682 0.00079 0.00000 0.00696 0.00643 0.31325 D5 -0.46111 -0.00155 0.00000 -0.09514 -0.09497 -0.55607 D6 3.06304 -0.00139 0.00000 -0.08323 -0.08280 2.98024 D7 0.00451 -0.00004 0.00000 0.00704 0.00702 0.01152 D8 -2.09414 -0.00013 0.00000 0.00751 0.00835 -2.08579 D9 2.14444 0.00078 0.00000 0.02799 0.02979 2.17423 D10 -2.14888 -0.00043 0.00000 -0.00982 -0.01163 -2.16051 D11 2.03565 -0.00052 0.00000 -0.00935 -0.01030 2.02536 D12 -0.00895 0.00038 0.00000 0.01114 0.01114 0.00219 D13 2.10662 -0.00027 0.00000 0.00353 0.00267 2.10928 D14 0.00797 -0.00036 0.00000 0.00401 0.00400 0.01197 D15 -2.03664 0.00055 0.00000 0.02449 0.02544 -2.01120 D16 -1.25284 0.00330 0.00000 0.09400 0.09426 -1.15858 D17 -3.06159 -0.00131 0.00000 0.01337 0.01402 -3.04757 D18 0.45452 0.00231 0.00000 0.08990 0.08974 0.54426 D19 1.50803 0.00297 0.00000 0.08096 0.08094 1.58897 D20 -0.30072 -0.00163 0.00000 0.00033 0.00070 -0.30002 D21 -3.06780 0.00198 0.00000 0.07686 0.07642 -2.99138 D22 0.00700 -0.00030 0.00000 0.00342 0.00354 0.01054 D23 2.11522 -0.00072 0.00000 -0.00387 -0.00449 2.11073 D24 -2.14430 -0.00056 0.00000 -0.01163 -0.01300 -2.15730 D25 2.15672 0.00030 0.00000 0.02008 0.02156 2.17828 D26 -2.01825 -0.00012 0.00000 0.01279 0.01353 -2.00471 D27 0.00542 0.00004 0.00000 0.00503 0.00502 0.01044 D28 -2.10329 0.00045 0.00000 0.01181 0.01255 -2.09073 D29 0.00494 0.00003 0.00000 0.00451 0.00452 0.00946 D30 2.02860 0.00019 0.00000 -0.00325 -0.00399 2.02461 D31 1.26312 -0.00358 0.00000 -0.10261 -0.10262 1.16050 D32 -1.51078 -0.00312 0.00000 -0.08847 -0.08829 -1.59907 D33 -0.44827 -0.00233 0.00000 -0.09543 -0.09520 -0.54347 D34 3.06101 -0.00187 0.00000 -0.08128 -0.08086 2.98014 D35 3.07282 0.00102 0.00000 -0.02072 -0.02126 3.05156 D36 0.29891 0.00148 0.00000 -0.00657 -0.00693 0.29199 D37 -1.25983 0.00346 0.00000 0.09098 0.09127 -1.16856 D38 0.43143 0.00237 0.00000 0.09855 0.09841 0.52984 D39 -3.05489 -0.00107 0.00000 -0.00080 -0.00021 -3.05511 D40 1.51467 0.00292 0.00000 0.07739 0.07750 1.59217 D41 -3.07725 0.00184 0.00000 0.08496 0.08463 -2.99262 D42 -0.28039 -0.00161 0.00000 -0.01439 -0.01399 -0.29438 Item Value Threshold Converged? Maximum Force 0.003577 0.000450 NO RMS Force 0.001699 0.000300 NO Maximum Displacement 0.207161 0.001800 NO RMS Displacement 0.051103 0.001200 NO Predicted change in Energy=-2.425879D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.166908 2.639914 0.983068 2 6 0 -0.896965 1.808135 0.643266 3 6 0 -0.784089 0.421435 0.705002 4 6 0 0.690250 -0.018010 -0.870395 5 6 0 0.997244 1.249139 -1.360058 6 6 0 1.659575 2.193167 -0.581932 7 1 0 0.085585 3.715638 0.856884 8 1 0 -1.667656 2.218955 -0.013684 9 1 0 0.410215 1.620325 -2.203921 10 1 0 2.362079 1.859795 0.176282 11 1 0 1.817300 3.200206 -0.955780 12 1 0 0.867715 2.320524 1.749131 13 1 0 -1.591392 -0.214699 0.354720 14 1 0 -0.131005 -0.029937 1.446167 15 1 0 1.345081 -0.480327 -0.137566 16 1 0 0.100390 -0.711083 -1.462612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392533 0.000000 3 C 2.429684 1.392656 0.000000 4 C 3.282342 2.853985 2.201968 0.000000 5 C 2.848500 2.813150 2.850038 1.392725 0.000000 6 C 2.208362 2.860990 3.281270 2.431483 1.391169 7 H 1.086149 2.156294 3.410451 4.158033 3.439414 8 H 2.129870 1.092849 2.127975 3.361203 3.139260 9 H 3.354945 3.138546 3.365343 2.130928 1.092926 10 H 2.465414 3.292737 3.499543 2.723362 2.143833 11 H 2.607077 3.444132 4.152950 3.410931 2.154669 12 H 1.086275 2.144663 2.724923 3.515985 3.291155 13 H 3.411049 2.158088 1.085864 2.597207 3.432830 14 H 2.726044 2.147057 1.086085 2.457857 3.283882 15 H 3.518496 3.297504 2.460988 1.086084 2.146283 16 H 4.149090 3.431603 2.600663 1.085820 2.158085 6 7 8 9 10 6 C 0.000000 7 H 2.620220 0.000000 8 H 3.375506 2.464103 0.000000 9 H 2.126005 3.723472 3.077831 0.000000 10 H 1.086065 3.014929 4.050167 3.087473 0.000000 11 H 1.085711 2.559347 3.741031 2.456373 1.837132 12 H 2.465181 1.831441 3.089650 4.040570 2.217938 13 H 4.152581 4.302554 2.462561 3.731003 4.468255 14 H 3.501651 3.797828 3.090303 4.042206 3.376265 15 H 2.728358 4.492370 4.046981 3.091365 2.570789 16 H 3.411938 4.997613 3.716248 2.465967 3.796133 11 12 13 14 15 11 H 0.000000 12 H 2.998683 0.000000 13 H 4.999817 3.797229 0.000000 14 H 4.472032 2.571749 1.832519 0.000000 15 H 3.799841 3.410612 2.989278 2.211310 0.000000 16 H 4.301493 4.482713 2.532038 2.996414 1.832553 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 -1.102309 1.215448 0.178774 2 6 0 -1.409745 -0.002237 -0.422786 3 6 0 -1.099375 -1.214213 0.188993 4 6 0 1.102561 -1.216077 0.177327 5 6 0 1.403399 0.002883 -0.425431 6 6 0 1.106032 1.215378 0.188393 7 1 0 -1.283156 2.148974 -0.346148 8 1 0 -1.543492 -0.008691 -1.507401 9 1 0 1.534274 0.011053 -1.510462 10 1 0 1.106261 1.277286 1.272692 11 1 0 1.276160 2.151845 -0.333961 12 1 0 -1.111615 1.290343 1.262424 13 1 0 -1.265893 -2.153514 -0.329742 14 1 0 -1.096598 -1.281341 1.272999 15 1 0 1.114644 -1.293460 1.260583 16 1 0 1.266039 -2.149595 -0.352601 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4462625 3.6217611 2.3151861 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 225.9620964424 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= 2.93D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Cope Rearragement Tutorial\Optimisationchairboat\B3LYP OPTIMISATIONS\qloQSTt2trial2modifiedOPTFREQB3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999967 0.000070 0.000167 -0.008086 Ang= 0.93 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) = -234.542094391 A.U. after 12 cycles NFock= 12 Conv=0.93D-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 -0.000687091 0.000382238 -0.002021077 2 6 0.000344360 -0.000472558 0.002672697 3 6 0.000514163 0.000103943 -0.003808123 4 6 -0.003418544 0.001876015 0.000560676 5 6 0.003298815 -0.001631735 -0.001113394 6 6 -0.003929257 0.001010133 0.000479643 7 1 -0.001092072 0.000309832 0.001399381 8 1 0.000231486 -0.000202958 0.002021617 9 1 0.001495637 -0.001110827 0.000421776 10 1 0.001636922 0.000155777 -0.001320275 11 1 0.002267735 -0.000500626 -0.001191926 12 1 -0.000935741 0.000340631 0.001149816 13 1 -0.001690629 0.000437447 0.002215359 14 1 -0.001383794 0.000401906 0.001637544 15 1 0.001361189 -0.000478530 -0.001324681 16 1 0.001986821 -0.000620690 -0.001779034 ------------------------------------------------------------------- Cartesian Forces: Max 0.003929257 RMS 0.001598572 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003678823 RMS 0.001086226 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 --- -0.08113 0.00586 0.01201 0.01444 0.02008 Eigenvalues --- 0.02444 0.04054 0.04898 0.05155 0.05880 Eigenvalues --- 0.06173 0.06278 0.06330 0.06513 0.06739 Eigenvalues --- 0.07951 0.08101 0.08290 0.08512 0.08710 Eigenvalues --- 0.09249 0.09676 0.14490 0.14868 0.15618 Eigenvalues --- 0.15763 0.19125 0.29697 0.34342 0.34435 Eigenvalues --- 0.34439 0.34440 0.34446 0.34447 0.34450 Eigenvalues --- 0.34538 0.34600 0.37838 0.38485 0.39330 Eigenvalues --- 0.41274 0.463311000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D42 D17 D35 1 0.63791 -0.54639 -0.15363 0.15029 -0.14410 D39 D36 D20 D4 A25 1 -0.14201 -0.13660 0.13526 0.12799 0.11621 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04117 0.11439 0.00011 -0.08113 2 R2 -0.52419 -0.54639 0.00035 0.00586 3 R3 0.00215 -0.00189 -0.00321 0.01201 4 R4 0.00128 -0.00189 -0.00001 0.01444 5 R5 -0.06419 -0.10624 -0.00011 0.02008 6 R6 0.00017 0.01448 0.00056 0.02444 7 R7 0.43598 0.63791 -0.00025 0.04054 8 R8 -0.00467 -0.00184 -0.00038 0.04898 9 R9 -0.00372 0.00047 -0.00027 0.05155 10 R10 -0.03500 -0.10606 0.00321 0.05880 11 R11 -0.00372 -0.00006 -0.00226 0.06173 12 R12 -0.00468 -0.00098 -0.00039 0.06278 13 R13 0.03926 0.11039 0.00003 0.06330 14 R14 0.00019 0.01726 0.00067 0.06513 15 R15 0.00156 0.00661 -0.00177 0.06739 16 R16 0.00176 0.00713 0.00022 0.07951 17 A1 0.12520 0.10297 0.00127 0.08101 18 A2 -0.04576 -0.02382 0.00026 0.08290 19 A3 0.00611 -0.02226 0.00048 0.08512 20 A4 0.02699 -0.00753 0.00027 0.08710 21 A5 -0.03492 0.02153 0.00096 0.09249 22 A6 -0.01603 -0.00880 0.00023 0.09676 23 A7 0.00136 -0.02879 0.00207 0.14490 24 A8 -0.01326 0.01543 0.00009 0.14868 25 A9 -0.00059 0.00668 -0.00182 0.15618 26 A10 -0.05849 -0.09566 0.00244 0.15763 27 A11 0.03375 0.02526 0.00009 0.19125 28 A12 0.01114 0.02085 0.00383 0.29697 29 A13 -0.04049 -0.03686 0.00010 0.34342 30 A14 -0.03682 0.02511 0.00044 0.34435 31 A15 0.01387 0.00226 -0.00003 0.34439 32 A16 -0.01516 -0.10919 0.00009 0.34440 33 A17 -0.06286 0.02273 0.00002 0.34446 34 A18 -0.04652 -0.02739 0.00002 0.34447 35 A19 0.01231 0.02993 0.00008 0.34450 36 A20 0.02378 0.02008 0.00020 0.34538 37 A21 0.01726 0.00201 -0.00002 0.34600 38 A22 -0.01943 -0.03280 -0.00411 0.37838 39 A23 -0.02493 0.00408 -0.00088 0.38485 40 A24 0.00290 0.02427 -0.00095 0.39330 41 A25 0.15985 0.11621 0.00176 0.41274 42 A26 0.03600 0.03959 -0.00452 0.46331 43 A27 -0.04748 0.00021 0.000001000.00000 44 A28 0.07902 -0.02064 0.000001000.00000 45 A29 0.06496 -0.01199 0.000001000.00000 46 A30 -0.21673 -0.03644 0.000001000.00000 47 D1 -0.01993 0.05868 0.000001000.00000 48 D2 0.01564 0.07564 0.000001000.00000 49 D3 0.08112 0.11103 0.000001000.00000 50 D4 0.11669 0.12799 0.000001000.00000 51 D5 -0.05508 -0.02152 0.000001000.00000 52 D6 -0.01951 -0.00456 0.000001000.00000 53 D7 -0.00767 0.00010 0.000001000.00000 54 D8 -0.11929 -0.00389 0.000001000.00000 55 D9 0.09830 0.02612 0.000001000.00000 56 D10 -0.01409 -0.00849 0.000001000.00000 57 D11 -0.12571 -0.01248 0.000001000.00000 58 D12 0.09187 0.01752 0.000001000.00000 59 D13 0.00659 -0.00301 0.000001000.00000 60 D14 -0.10503 -0.00700 0.000001000.00000 61 D15 0.11256 0.02301 0.000001000.00000 62 D16 0.12027 0.04886 0.000001000.00000 63 D17 0.19661 0.15029 0.000001000.00000 64 D18 0.04471 0.02752 0.000001000.00000 65 D19 0.08203 0.03384 0.000001000.00000 66 D20 0.15837 0.13526 0.000001000.00000 67 D21 0.00646 0.01249 0.000001000.00000 68 D22 0.00009 -0.00857 0.000001000.00000 69 D23 -0.00572 0.01333 0.000001000.00000 70 D24 -0.00297 0.01714 0.000001000.00000 71 D25 0.00148 -0.02753 0.000001000.00000 72 D26 -0.00433 -0.00563 0.000001000.00000 73 D27 -0.00158 -0.00182 0.000001000.00000 74 D28 0.00627 -0.02376 0.000001000.00000 75 D29 0.00047 -0.00186 0.000001000.00000 76 D30 0.00321 0.00196 0.000001000.00000 77 D31 -0.17907 -0.04277 0.000001000.00000 78 D32 -0.05755 -0.03526 0.000001000.00000 79 D33 -0.09906 -0.01329 0.000001000.00000 80 D34 0.02246 -0.00579 0.000001000.00000 81 D35 -0.23702 -0.14410 0.000001000.00000 82 D36 -0.11550 -0.13660 0.000001000.00000 83 D37 0.09550 -0.06683 0.000001000.00000 84 D38 0.25615 0.04313 0.000001000.00000 85 D39 0.01681 -0.14201 0.000001000.00000 86 D40 -0.03141 -0.07846 0.000001000.00000 87 D41 0.12924 0.03151 0.000001000.00000 88 D42 -0.11010 -0.15363 0.000001000.00000 RFO step: Lambda0=1.372196355D-07 Lambda=-1.38634365D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02188787 RMS(Int)= 0.00063600 Iteration 2 RMS(Cart)= 0.00055403 RMS(Int)= 0.00041485 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00041485 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63151 -0.00057 0.00000 0.00182 0.00179 2.63330 R2 4.17320 0.00349 0.00000 -0.05509 -0.05508 4.11812 R3 2.05252 0.00023 0.00000 0.00135 0.00135 2.05387 R4 2.05276 0.00011 0.00000 0.00039 0.00039 2.05315 R5 2.63174 -0.00042 0.00000 0.00183 0.00181 2.63355 R6 2.06519 -0.00146 0.00000 -0.00099 -0.00099 2.06420 R7 4.16112 0.00368 0.00000 -0.05457 -0.05458 4.10653 R8 2.05199 0.00029 0.00000 0.00142 0.00142 2.05341 R9 2.05240 0.00012 0.00000 0.00046 0.00046 2.05286 R10 2.63187 -0.00070 0.00000 0.00263 0.00264 2.63450 R11 2.05240 0.00013 0.00000 0.00040 0.00040 2.05280 R12 2.05190 0.00029 0.00000 0.00148 0.00148 2.05338 R13 2.62893 0.00007 0.00000 0.00277 0.00280 2.63173 R14 2.06533 -0.00151 0.00000 -0.00102 -0.00102 2.06431 R15 2.05237 0.00009 0.00000 0.00042 0.00042 2.05278 R16 2.05170 0.00028 0.00000 0.00156 0.00156 2.05325 A1 1.79530 0.00008 0.00000 0.01828 0.01807 1.81337 A2 2.10137 -0.00051 0.00000 -0.01121 -0.01216 2.08921 A3 2.08213 -0.00030 0.00000 -0.00792 -0.00848 2.07365 A4 1.74024 0.00169 0.00000 0.03363 0.03382 1.77406 A5 1.57502 0.00018 0.00000 0.01387 0.01403 1.58905 A6 2.00582 -0.00007 0.00000 -0.01107 -0.01193 1.99390 A7 2.12001 0.00166 0.00000 -0.00131 -0.00138 2.11864 A8 2.04983 -0.00090 0.00000 -0.00043 -0.00042 2.04940 A9 2.04667 -0.00069 0.00000 0.00080 0.00082 2.04749 A10 1.79391 0.00013 0.00000 0.01957 0.01937 1.81328 A11 2.10455 -0.00060 0.00000 -0.01079 -0.01204 2.09251 A12 2.08611 -0.00060 0.00000 -0.01142 -0.01212 2.07398 A13 1.72145 0.00225 0.00000 0.03906 0.03926 1.76071 A14 1.57348 0.00057 0.00000 0.01590 0.01609 1.58957 A15 2.00835 -0.00005 0.00000 -0.01024 -0.01138 1.99697 A16 1.79011 0.00029 0.00000 0.02221 0.02203 1.81214 A17 1.57670 0.00026 0.00000 0.01215 0.01239 1.58909 A18 1.72528 0.00226 0.00000 0.03982 0.03998 1.76526 A19 2.08475 -0.00033 0.00000 -0.01056 -0.01131 2.07343 A20 2.10450 -0.00083 0.00000 -0.01178 -0.01307 2.09143 A21 2.00848 -0.00004 0.00000 -0.01027 -0.01133 1.99715 A22 2.12432 0.00138 0.00000 -0.00374 -0.00394 2.12039 A23 2.05113 -0.00106 0.00000 -0.00028 -0.00022 2.05090 A24 2.04555 -0.00035 0.00000 0.00041 0.00047 2.04603 A25 1.78427 0.00037 0.00000 0.02370 0.02353 1.80780 A26 1.57535 0.00027 0.00000 0.01710 0.01724 1.59260 A27 1.72599 0.00199 0.00000 0.03657 0.03665 1.76264 A28 2.08306 -0.00024 0.00000 -0.00798 -0.00886 2.07420 A29 2.10132 -0.00044 0.00000 -0.00836 -0.00968 2.09163 A30 2.01655 -0.00045 0.00000 -0.01725 -0.01835 1.99819 D1 1.14822 -0.00108 0.00000 -0.04209 -0.04211 1.10611 D2 -1.59865 -0.00113 0.00000 -0.03960 -0.03956 -1.63821 D3 3.06012 0.00084 0.00000 0.00755 0.00720 3.06732 D4 0.31325 0.00079 0.00000 0.01004 0.00976 0.32301 D5 -0.55607 -0.00125 0.00000 -0.06703 -0.06683 -0.62290 D6 2.98024 -0.00131 0.00000 -0.06454 -0.06427 2.91597 D7 0.01152 -0.00005 0.00000 0.00651 0.00644 0.01797 D8 -2.08579 0.00008 0.00000 0.00730 0.00744 -2.07835 D9 2.17423 0.00032 0.00000 0.01883 0.01909 2.19332 D10 -2.16051 -0.00019 0.00000 -0.00120 -0.00148 -2.16199 D11 2.02536 -0.00006 0.00000 -0.00041 -0.00048 2.02487 D12 0.00219 0.00019 0.00000 0.01112 0.01117 0.01336 D13 2.10928 -0.00030 0.00000 0.00453 0.00431 2.11359 D14 0.01197 -0.00017 0.00000 0.00532 0.00530 0.01727 D15 -2.01120 0.00007 0.00000 0.01685 0.01695 -1.99424 D16 -1.15858 0.00111 0.00000 0.03519 0.03528 -1.12331 D17 -3.04757 -0.00151 0.00000 -0.02219 -0.02177 -3.06934 D18 0.54426 0.00168 0.00000 0.06239 0.06213 0.60639 D19 1.58897 0.00111 0.00000 0.03245 0.03246 1.62142 D20 -0.30002 -0.00150 0.00000 -0.02494 -0.02459 -0.32461 D21 -2.99138 0.00169 0.00000 0.05964 0.05931 -2.93207 D22 0.01054 -0.00020 0.00000 0.00647 0.00657 0.01711 D23 2.11073 -0.00043 0.00000 0.00178 0.00159 2.11231 D24 -2.15730 -0.00025 0.00000 -0.00331 -0.00362 -2.16092 D25 2.17828 0.00004 0.00000 0.01618 0.01653 2.19481 D26 -2.00471 -0.00019 0.00000 0.01149 0.01155 -1.99316 D27 0.01044 0.00000 0.00000 0.00640 0.00635 0.01678 D28 -2.09073 0.00026 0.00000 0.01141 0.01173 -2.07900 D29 0.00946 0.00003 0.00000 0.00672 0.00674 0.01620 D30 2.02461 0.00021 0.00000 0.00163 0.00154 2.02615 D31 1.16050 -0.00135 0.00000 -0.04825 -0.04824 1.11226 D32 -1.59907 -0.00117 0.00000 -0.03774 -0.03769 -1.63676 D33 -0.54347 -0.00174 0.00000 -0.07282 -0.07252 -0.61600 D34 2.98014 -0.00156 0.00000 -0.06230 -0.06197 2.91817 D35 3.05156 0.00129 0.00000 0.01147 0.01109 3.06265 D36 0.29199 0.00147 0.00000 0.02199 0.02164 0.31362 D37 -1.16856 0.00136 0.00000 0.04123 0.04126 -1.12729 D38 0.52984 0.00184 0.00000 0.07324 0.07297 0.60280 D39 -3.05511 -0.00116 0.00000 -0.01665 -0.01630 -3.07141 D40 1.59217 0.00104 0.00000 0.03060 0.03060 1.62277 D41 -2.99262 0.00151 0.00000 0.06261 0.06230 -2.93032 D42 -0.29438 -0.00149 0.00000 -0.02728 -0.02696 -0.32134 Item Value Threshold Converged? Maximum Force 0.003679 0.000450 NO RMS Force 0.001086 0.000300 NO Maximum Displacement 0.094128 0.001800 NO RMS Displacement 0.021870 0.001200 NO Predicted change in Energy=-7.283032D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.171063 2.640640 0.969475 2 6 0 -0.900826 1.806619 0.657620 3 6 0 -0.775158 0.419131 0.692956 4 6 0 0.674822 -0.013365 -0.866786 5 6 0 1.011982 1.243813 -1.366183 6 6 0 1.645995 2.195972 -0.571894 7 1 0 0.063549 3.717229 0.866209 8 1 0 -1.697267 2.222079 0.036127 9 1 0 0.458678 1.606383 -2.235499 10 1 0 2.361165 1.863193 0.174972 11 1 0 1.837750 3.189431 -0.967906 12 1 0 0.863554 2.334170 1.748563 13 1 0 -1.605732 -0.207974 0.380511 14 1 0 -0.131443 -0.029598 1.444211 15 1 0 1.337662 -0.485645 -0.147318 16 1 0 0.115439 -0.708901 -1.486484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393481 0.000000 3 C 2.430412 1.393616 0.000000 4 C 3.266400 2.849355 2.173083 0.000000 5 C 2.848432 2.841014 2.848512 1.394120 0.000000 6 C 2.179214 2.854750 3.258680 2.431318 1.392650 7 H 1.086861 2.150339 3.407477 4.158636 3.464229 8 H 2.130021 1.092327 2.128927 3.382199 3.203671 9 H 3.379980 3.202887 3.392310 2.131591 1.092388 10 H 2.456055 3.297990 3.491439 2.729557 2.139880 11 H 2.613898 3.471930 4.154554 3.408890 2.150802 12 H 1.086483 2.140445 2.732593 3.519459 3.303415 13 H 3.408589 2.152271 1.086616 2.606635 3.465696 14 H 2.728929 2.140647 1.086329 2.447659 3.290488 15 H 3.518783 3.303518 2.447180 1.086296 2.140730 16 H 4.153823 3.458008 2.610666 1.086602 2.152057 6 7 8 9 10 6 C 0.000000 7 H 2.624214 0.000000 8 H 3.398201 2.454584 0.000000 9 H 2.127185 3.772583 3.191781 0.000000 10 H 1.086287 3.032210 4.076635 3.081522 0.000000 11 H 1.086535 2.605827 3.800026 2.452483 1.827305 12 H 2.452719 1.825214 3.082662 4.070178 2.222801 13 H 4.154487 4.292973 2.456041 3.794362 4.479760 14 H 3.489575 3.796159 3.082946 4.070006 3.377384 15 H 2.732472 4.507188 4.071390 3.083779 2.582338 16 H 3.408425 5.012831 3.767610 2.457514 3.797286 11 12 13 14 15 11 H 0.000000 12 H 3.009939 0.000000 13 H 5.021768 3.798873 0.000000 14 H 4.478636 2.582645 1.826692 0.000000 15 H 3.798637 3.430816 3.003210 2.213417 0.000000 16 H 4.293282 4.503941 2.588247 3.018505 1.826756 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 -1.097769 1.209651 0.170904 2 6 0 -1.421814 -0.012308 -0.415271 3 6 0 -1.076693 -1.220614 0.187268 4 6 0 1.096301 -1.210148 0.170478 5 6 0 1.419093 0.012336 -0.416811 6 6 0 1.081357 1.221069 0.186821 7 1 0 -1.318185 2.134697 -0.355379 8 1 0 -1.598131 -0.022131 -1.493230 9 1 0 1.593321 0.023672 -1.495157 10 1 0 1.096771 1.287739 1.270950 11 1 0 1.287368 2.157134 -0.324941 12 1 0 -1.125952 1.294820 1.253676 13 1 0 -1.281256 -2.157994 -0.322838 14 1 0 -1.088388 -1.287490 1.271473 15 1 0 1.124942 -1.294383 1.253124 16 1 0 1.306659 -2.135978 -0.358004 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4612949 3.6300915 2.3146228 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 226.0678464075 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\ql811\Desktop\COMPPHY\Cope Rearragement Tutorial\Optimisationchairboat\B3LYP OPTIMISATIONS\qloQSTt2trial2modifiedOPTFREQB3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000157 0.000330 -0.003265 Ang= 0.38 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) = -234.542914278 A.U. after 11 cycles NFock= 11 Conv=0.92D-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 -0.000959376 0.001442127 0.000477452 2 6 0.000063628 -0.000034274 0.000422698 3 6 -0.001048440 -0.000662243 -0.000974789 4 6 -0.001028626 -0.000043171 -0.000807085 5 6 0.000774416 -0.000377808 -0.000533737 6 6 -0.000216967 0.001242425 -0.000834722 7 1 -0.000306483 0.000261766 0.000369793 8 1 0.000645550 -0.000270920 0.000611945 9 1 0.000333153 -0.000579843 0.000759518 10 1 0.000413049 -0.000071753 0.000215161 11 1 0.000782190 -0.000000415 -0.000550553 12 1 0.000253310 -0.000208346 0.000171073 13 1 -0.000746467 0.000054156 0.000809021 14 1 -0.000108029 -0.000067175 0.000609137 15 1 0.000409947 -0.000279346 0.000015694 16 1 0.000739143 -0.000405179 -0.000760605 ------------------------------------------------------------------- Cartesian Forces: Max 0.001442127 RMS 0.000604240 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001718943 RMS 0.000538598 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 --- -0.08116 0.00600 0.01365 0.01400 0.02007 Eigenvalues --- 0.02434 0.04109 0.04752 0.05185 0.05780 Eigenvalues --- 0.06118 0.06292 0.06426 0.06607 0.06859 Eigenvalues --- 0.07842 0.07972 0.08289 0.08502 0.08754 Eigenvalues --- 0.09403 0.09941 0.14500 0.14836 0.15684 Eigenvalues --- 0.16021 0.19282 0.29483 0.34342 0.34433 Eigenvalues --- 0.34439 0.34440 0.34446 0.34447 0.34450 Eigenvalues --- 0.34538 0.34600 0.37695 0.38491 0.39317 Eigenvalues --- 0.41257 0.462741000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D42 D17 D35 1 0.63971 -0.54633 -0.15184 0.14939 -0.14226 D39 D36 D20 D4 A25 1 -0.14074 -0.13542 0.13421 0.12598 0.11575 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04150 0.11410 -0.00014 -0.08116 2 R2 -0.52293 -0.54633 -0.00003 0.00600 3 R3 0.00232 -0.00194 -0.00058 0.01365 4 R4 0.00137 -0.00194 -0.00004 0.01400 5 R5 -0.06366 -0.10642 -0.00003 0.02007 6 R6 0.00008 0.01456 0.00025 0.02434 7 R7 0.43118 0.63971 0.00012 0.04109 8 R8 -0.00444 -0.00189 0.00003 0.04752 9 R9 -0.00358 0.00042 -0.00019 0.05185 10 R10 -0.03339 -0.10609 0.00070 0.05780 11 R11 -0.00358 -0.00011 -0.00106 0.06118 12 R12 -0.00444 -0.00103 -0.00006 0.06292 13 R13 0.03859 0.11037 0.00022 0.06426 14 R14 0.00009 0.01734 0.00000 0.06607 15 R15 0.00166 0.00655 -0.00031 0.06859 16 R16 0.00195 0.00707 0.00009 0.07842 17 A1 0.12121 0.10302 0.00035 0.07972 18 A2 -0.05203 -0.02709 -0.00006 0.08289 19 A3 0.00366 -0.02464 0.00003 0.08502 20 A4 0.03252 -0.00809 0.00008 0.08754 21 A5 -0.03087 0.02057 -0.00012 0.09403 22 A6 -0.01850 -0.01084 0.00007 0.09941 23 A7 0.00261 -0.02847 0.00027 0.14500 24 A8 -0.01314 0.01537 -0.00012 0.14836 25 A9 -0.00154 0.00632 0.00059 0.15684 26 A10 -0.05916 -0.09552 -0.00034 0.16021 27 A11 0.03697 0.02916 -0.00015 0.19282 28 A12 0.01311 0.02399 0.00285 0.29483 29 A13 -0.03709 -0.03827 0.00048 0.34342 30 A14 -0.03342 0.02435 0.00072 0.34433 31 A15 0.01630 0.00534 -0.00002 0.34439 32 A16 -0.01472 -0.10866 0.00014 0.34440 33 A17 -0.06070 0.02209 0.00031 0.34446 34 A18 -0.04230 -0.02897 0.00003 0.34447 35 A19 0.01359 0.03304 -0.00003 0.34450 36 A20 0.02551 0.02443 0.00027 0.34538 37 A21 0.02035 0.00514 -0.00001 0.34600 38 A22 -0.02159 -0.03125 -0.00331 0.37695 39 A23 -0.02561 0.00335 -0.00024 0.38491 40 A24 0.00414 0.02354 -0.00062 0.39317 41 A25 0.16155 0.11575 0.00124 0.41257 42 A26 0.03587 0.03982 -0.00073 0.46274 43 A27 -0.04886 0.00047 0.000001000.00000 44 A28 0.07585 -0.02498 0.000001000.00000 45 A29 0.05986 -0.01872 0.000001000.00000 46 A30 -0.22331 -0.03891 0.000001000.00000 47 D1 -0.02099 0.05854 0.000001000.00000 48 D2 0.01332 0.07571 0.000001000.00000 49 D3 0.08084 0.10881 0.000001000.00000 50 D4 0.11515 0.12598 0.000001000.00000 51 D5 -0.05778 -0.01906 0.000001000.00000 52 D6 -0.02347 -0.00189 0.000001000.00000 53 D7 -0.00742 0.00067 0.000001000.00000 54 D8 -0.12362 -0.00405 0.000001000.00000 55 D9 0.10291 0.02683 0.000001000.00000 56 D10 -0.01534 -0.00922 0.000001000.00000 57 D11 -0.13154 -0.01395 0.000001000.00000 58 D12 0.09499 0.01693 0.000001000.00000 59 D13 0.00717 -0.00200 0.000001000.00000 60 D14 -0.10903 -0.00672 0.000001000.00000 61 D15 0.11750 0.02416 0.000001000.00000 62 D16 0.11831 0.04743 0.000001000.00000 63 D17 0.18893 0.14939 0.000001000.00000 64 D18 0.04763 0.02752 0.000001000.00000 65 D19 0.08151 0.03226 0.000001000.00000 66 D20 0.15213 0.13421 0.000001000.00000 67 D21 0.01084 0.01234 0.000001000.00000 68 D22 0.00118 -0.00882 0.000001000.00000 69 D23 -0.00496 0.01438 0.000001000.00000 70 D24 -0.00259 0.02138 0.000001000.00000 71 D25 0.00199 -0.03192 0.000001000.00000 72 D26 -0.00415 -0.00872 0.000001000.00000 73 D27 -0.00178 -0.00172 0.000001000.00000 74 D28 0.00719 -0.02531 0.000001000.00000 75 D29 0.00105 -0.00211 0.000001000.00000 76 D30 0.00342 0.00489 0.000001000.00000 77 D31 -0.18047 -0.04024 0.000001000.00000 78 D32 -0.05865 -0.03340 0.000001000.00000 79 D33 -0.10405 -0.01291 0.000001000.00000 80 D34 0.01776 -0.00607 0.000001000.00000 81 D35 -0.23145 -0.14226 0.000001000.00000 82 D36 -0.10964 -0.13542 0.000001000.00000 83 D37 0.09777 -0.06695 0.000001000.00000 84 D38 0.26207 0.04114 0.000001000.00000 85 D39 0.01506 -0.14074 0.000001000.00000 86 D40 -0.03007 -0.07805 0.000001000.00000 87 D41 0.13423 0.03004 0.000001000.00000 88 D42 -0.11278 -0.15184 0.000001000.00000 RFO step: Lambda0=2.461979051D-07 Lambda=-1.28428055D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00573978 RMS(Int)= 0.00003909 Iteration 2 RMS(Cart)= 0.00003459 RMS(Int)= 0.00002287 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002287 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63330 0.00074 0.00000 0.00327 0.00327 2.63657 R2 4.11812 0.00165 0.00000 -0.00840 -0.00840 4.10971 R3 2.05387 0.00025 0.00000 0.00095 0.00095 2.05482 R4 2.05315 0.00034 0.00000 0.00121 0.00121 2.05437 R5 2.63355 0.00084 0.00000 0.00279 0.00279 2.63635 R6 2.06420 -0.00092 0.00000 -0.00161 -0.00161 2.06259 R7 4.10653 0.00172 0.00000 -0.00374 -0.00374 4.10280 R8 2.05341 0.00031 0.00000 0.00112 0.00112 2.05453 R9 2.05286 0.00038 0.00000 0.00140 0.00140 2.05426 R10 2.63450 0.00056 0.00000 0.00237 0.00237 2.63687 R11 2.05280 0.00038 0.00000 0.00136 0.00136 2.05416 R12 2.05338 0.00031 0.00000 0.00116 0.00116 2.05454 R13 2.63173 0.00096 0.00000 0.00351 0.00351 2.63524 R14 2.06431 -0.00097 0.00000 -0.00167 -0.00167 2.06265 R15 2.05278 0.00044 0.00000 0.00161 0.00161 2.05440 R16 2.05325 0.00034 0.00000 0.00129 0.00129 2.05454 A1 1.81337 -0.00030 0.00000 0.00138 0.00137 1.81474 A2 2.08921 -0.00011 0.00000 -0.00214 -0.00216 2.08705 A3 2.07365 0.00003 0.00000 -0.00148 -0.00149 2.07216 A4 1.77406 0.00062 0.00000 0.00697 0.00698 1.78104 A5 1.58905 -0.00017 0.00000 0.00223 0.00224 1.59129 A6 1.99390 0.00001 0.00000 -0.00193 -0.00196 1.99194 A7 2.11864 0.00165 0.00000 0.00551 0.00550 2.12414 A8 2.04940 -0.00087 0.00000 -0.00334 -0.00333 2.04607 A9 2.04749 -0.00071 0.00000 -0.00261 -0.00261 2.04489 A10 1.81328 -0.00031 0.00000 0.00108 0.00107 1.81435 A11 2.09251 -0.00017 0.00000 -0.00269 -0.00275 2.08975 A12 2.07398 -0.00017 0.00000 -0.00336 -0.00340 2.07058 A13 1.76071 0.00098 0.00000 0.01187 0.01189 1.77260 A14 1.58957 0.00016 0.00000 0.00572 0.00573 1.59530 A15 1.99697 -0.00007 0.00000 -0.00348 -0.00357 1.99340 A16 1.81214 -0.00014 0.00000 0.00233 0.00231 1.81445 A17 1.58909 -0.00005 0.00000 0.00421 0.00422 1.59331 A18 1.76526 0.00098 0.00000 0.01181 0.01183 1.77709 A19 2.07343 0.00003 0.00000 -0.00190 -0.00194 2.07149 A20 2.09143 -0.00035 0.00000 -0.00370 -0.00376 2.08768 A21 1.99715 -0.00007 0.00000 -0.00384 -0.00392 1.99323 A22 2.12039 0.00151 0.00000 0.00440 0.00438 2.12477 A23 2.05090 -0.00103 0.00000 -0.00443 -0.00443 2.04648 A24 2.04603 -0.00045 0.00000 -0.00131 -0.00130 2.04472 A25 1.80780 -0.00014 0.00000 0.00371 0.00368 1.81148 A26 1.59260 -0.00015 0.00000 0.00292 0.00294 1.59553 A27 1.76264 0.00083 0.00000 0.01051 0.01052 1.77316 A28 2.07420 -0.00004 0.00000 -0.00300 -0.00304 2.07116 A29 2.09163 -0.00014 0.00000 -0.00195 -0.00202 2.08961 A30 1.99819 -0.00010 0.00000 -0.00394 -0.00400 1.99419 D1 1.10611 -0.00034 0.00000 -0.00522 -0.00523 1.10088 D2 -1.63821 -0.00036 0.00000 -0.00333 -0.00333 -1.64154 D3 3.06732 0.00017 0.00000 0.00345 0.00343 3.07075 D4 0.32301 0.00014 0.00000 0.00534 0.00533 0.32834 D5 -0.62290 0.00002 0.00000 -0.00821 -0.00820 -0.63110 D6 2.91597 0.00000 0.00000 -0.00631 -0.00630 2.90967 D7 0.01797 -0.00009 0.00000 -0.00183 -0.00184 0.01613 D8 -2.07835 0.00002 0.00000 -0.00016 -0.00015 -2.07851 D9 2.19332 0.00005 0.00000 0.00200 0.00201 2.19534 D10 -2.16199 -0.00012 0.00000 -0.00313 -0.00315 -2.16514 D11 2.02487 0.00000 0.00000 -0.00147 -0.00147 2.02341 D12 0.01336 0.00003 0.00000 0.00070 0.00070 0.01407 D13 2.11359 -0.00016 0.00000 -0.00248 -0.00250 2.11109 D14 0.01727 -0.00005 0.00000 -0.00082 -0.00082 0.01645 D15 -1.99424 -0.00001 0.00000 0.00135 0.00135 -1.99289 D16 -1.12331 0.00042 0.00000 0.00717 0.00717 -1.11613 D17 -3.06934 -0.00051 0.00000 -0.00717 -0.00714 -3.07648 D18 0.60639 0.00036 0.00000 0.01349 0.01347 0.61986 D19 1.62142 0.00041 0.00000 0.00512 0.00512 1.62654 D20 -0.32461 -0.00052 0.00000 -0.00922 -0.00920 -0.33381 D21 -2.93207 0.00035 0.00000 0.01143 0.01141 -2.92065 D22 0.01711 -0.00015 0.00000 -0.00182 -0.00181 0.01529 D23 2.11231 -0.00016 0.00000 -0.00218 -0.00219 2.11012 D24 -2.16092 -0.00014 0.00000 -0.00383 -0.00384 -2.16477 D25 2.19481 -0.00004 0.00000 0.00080 0.00081 2.19562 D26 -1.99316 -0.00005 0.00000 0.00044 0.00042 -1.99274 D27 0.01678 -0.00002 0.00000 -0.00122 -0.00122 0.01556 D28 -2.07900 0.00003 0.00000 -0.00018 -0.00016 -2.07916 D29 0.01620 0.00003 0.00000 -0.00054 -0.00054 0.01566 D30 2.02615 0.00005 0.00000 -0.00220 -0.00218 2.02397 D31 1.11226 -0.00046 0.00000 -0.00782 -0.00782 1.10444 D32 -1.63676 -0.00043 0.00000 -0.00362 -0.00362 -1.64038 D33 -0.61600 -0.00033 0.00000 -0.01358 -0.01357 -0.62956 D34 2.91817 -0.00029 0.00000 -0.00938 -0.00936 2.90881 D35 3.06265 0.00050 0.00000 0.00684 0.00681 3.06945 D36 0.31362 0.00053 0.00000 0.01103 0.01101 0.32464 D37 -1.12729 0.00053 0.00000 0.00888 0.00890 -1.11840 D38 0.60280 0.00026 0.00000 0.01357 0.01356 0.61636 D39 -3.07141 -0.00034 0.00000 -0.00594 -0.00592 -3.07732 D40 1.62277 0.00037 0.00000 0.00402 0.00402 1.62680 D41 -2.93032 0.00010 0.00000 0.00871 0.00869 -2.92163 D42 -0.32134 -0.00050 0.00000 -0.01080 -0.01079 -0.33213 Item Value Threshold Converged? Maximum Force 0.001719 0.000450 NO RMS Force 0.000539 0.000300 NO Maximum Displacement 0.018300 0.001800 NO RMS Displacement 0.005732 0.001200 NO Predicted change in Energy=-6.426232D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.173085 2.642982 0.968819 2 6 0 -0.899584 1.805623 0.660882 3 6 0 -0.777141 0.416230 0.690600 4 6 0 0.672693 -0.015029 -0.866866 5 6 0 1.015052 1.242394 -1.365606 6 6 0 1.643750 2.200491 -0.570972 7 1 0 0.058763 3.719855 0.870681 8 1 0 -1.697362 2.222447 0.043525 9 1 0 0.464397 1.601387 -2.236976 10 1 0 2.363556 1.869751 0.173585 11 1 0 1.841736 3.190268 -0.974931 12 1 0 0.865950 2.338928 1.749415 13 1 0 -1.615416 -0.205599 0.386214 14 1 0 -0.139046 -0.034473 1.446524 15 1 0 1.337419 -0.490903 -0.150426 16 1 0 0.123382 -0.711176 -1.495895 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395211 0.000000 3 C 2.436957 1.395095 0.000000 4 C 3.268695 2.849709 2.171106 0.000000 5 C 2.849578 2.844242 2.849997 1.395372 0.000000 6 C 2.174768 2.853408 3.261268 2.437013 1.394509 7 H 1.087363 2.150984 3.412493 4.164774 3.471784 8 H 2.128753 1.091476 2.127894 3.384120 3.209882 9 H 3.383328 3.209321 3.393629 2.129176 1.091505 10 H 2.455290 3.299948 3.499144 2.737508 2.140362 11 H 2.619558 3.479650 4.162667 3.413541 2.151801 12 H 1.087125 2.141595 2.741825 3.524682 3.305748 13 H 3.413586 2.152410 1.087210 2.615716 3.476336 14 H 2.737588 2.140468 1.087069 2.451749 3.297030 15 H 3.525566 3.307028 2.449812 1.087015 2.141238 16 H 4.162651 3.468779 2.619684 1.087218 2.151392 6 7 8 9 10 6 C 0.000000 7 H 2.626598 0.000000 8 H 3.397223 2.451611 0.000000 9 H 2.127291 3.782854 3.203062 0.000000 10 H 1.087140 3.036593 4.078279 3.080524 0.000000 11 H 1.087217 2.620256 3.807774 2.452419 1.826239 12 H 2.451190 1.825017 3.081265 4.073883 2.224003 13 H 4.162648 4.294971 2.453478 3.804201 4.492717 14 H 3.499102 3.803381 3.080656 4.075336 3.392560 15 H 2.741222 4.517533 4.075510 3.081158 2.594345 16 H 3.412449 5.023834 3.780353 2.452233 3.803515 11 12 13 14 15 11 H 0.000000 12 H 3.016455 0.000000 13 H 5.033540 3.806587 0.000000 14 H 4.492872 2.595148 1.825708 0.000000 15 H 3.805938 3.440875 3.014733 2.222280 0.000000 16 H 4.294812 4.515150 2.611773 3.030615 1.825566 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 -1.096005 1.212850 0.170212 2 6 0 -1.422811 -0.011961 -0.412581 3 6 0 -1.076059 -1.223980 0.184966 4 6 0 1.094968 -1.212846 0.170091 5 6 0 1.421331 0.011870 -0.413536 6 6 0 1.078686 1.224069 0.184647 7 1 0 -1.324207 2.136043 -0.357041 8 1 0 -1.602822 -0.020636 -1.489076 9 1 0 1.599974 0.020647 -1.490287 10 1 0 1.098015 1.294259 1.269346 11 1 0 1.295786 2.158276 -0.327373 12 1 0 -1.125921 1.300623 1.253375 13 1 0 -1.292692 -2.158702 -0.326298 14 1 0 -1.094901 -1.294288 1.269596 15 1 0 1.127311 -1.299870 1.253134 16 1 0 1.318791 -2.136364 -0.358171 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4486425 3.6304429 2.3089193 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 225.8839885410 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\ql811\Desktop\COMPPHY\Cope Rearragement Tutorial\Optimisationchairboat\B3LYP OPTIMISATIONS\qloQSTt2trial2modifiedOPTFREQB3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000030 0.000153 0.000075 Ang= 0.02 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) = -234.542990437 A.U. after 10 cycles NFock= 10 Conv=0.27D-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 -0.001411995 0.000231202 0.000818971 2 6 0.000672429 -0.000131269 0.000317871 3 6 -0.000818574 0.000363030 0.000255622 4 6 0.000334143 0.000201893 -0.000903889 5 6 0.000485165 -0.000178691 0.000325174 6 6 0.000326660 -0.000114121 -0.001163170 7 1 -0.000185753 -0.000070242 0.000106989 8 1 0.000199925 -0.000037529 0.000171633 9 1 0.000067811 -0.000168345 0.000237401 10 1 -0.000119365 0.000087003 0.000141970 11 1 0.000211552 -0.000204295 -0.000277191 12 1 0.000146319 -0.000153192 -0.000205018 13 1 -0.000265119 0.000238717 0.000328310 14 1 0.000083484 -0.000065349 -0.000038281 15 1 -0.000083736 0.000021076 0.000167402 16 1 0.000357054 -0.000019887 -0.000283793 ------------------------------------------------------------------- Cartesian Forces: Max 0.001411995 RMS 0.000407370 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001252031 RMS 0.000276097 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 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08113 0.00571 0.01394 0.02003 0.02085 Eigenvalues --- 0.02386 0.04089 0.04725 0.05172 0.05679 Eigenvalues --- 0.05927 0.06294 0.06452 0.06648 0.06876 Eigenvalues --- 0.07816 0.07931 0.08279 0.08491 0.08764 Eigenvalues --- 0.09428 0.09982 0.14491 0.14836 0.15575 Eigenvalues --- 0.16031 0.19333 0.28748 0.34343 0.34430 Eigenvalues --- 0.34439 0.34441 0.34444 0.34447 0.34452 Eigenvalues --- 0.34541 0.34600 0.37279 0.38488 0.39315 Eigenvalues --- 0.41224 0.461221000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 D17 D35 D42 1 0.64679 -0.53773 0.15290 -0.14502 -0.14456 D36 D20 D39 D4 R1 1 -0.14168 0.13934 -0.13711 0.12212 0.11333 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04184 0.11333 -0.00021 -0.08113 2 R2 -0.52286 -0.53773 -0.00013 0.00571 3 R3 0.00241 -0.00220 0.00000 0.01394 4 R4 0.00148 -0.00225 -0.00005 0.02003 5 R5 -0.06323 -0.10698 0.00023 0.02085 6 R6 -0.00006 0.01482 0.00013 0.02386 7 R7 0.43109 0.64679 -0.00010 0.04089 8 R8 -0.00433 -0.00222 0.00002 0.04725 9 R9 -0.00344 0.00000 -0.00012 0.05172 10 R10 -0.03296 -0.10669 0.00031 0.05679 11 R11 -0.00345 -0.00051 -0.00025 0.05927 12 R12 -0.00433 -0.00140 0.00000 0.06294 13 R13 0.03862 0.10948 0.00003 0.06452 14 R14 -0.00006 0.01762 -0.00002 0.06648 15 R15 0.00181 0.00611 -0.00011 0.06876 16 R16 0.00206 0.00669 0.00006 0.07816 17 A1 0.12001 0.10104 0.00003 0.07931 18 A2 -0.05306 -0.02585 -0.00001 0.08279 19 A3 0.00341 -0.02390 0.00006 0.08491 20 A4 0.03388 -0.01280 0.00007 0.08764 21 A5 -0.03029 0.01885 -0.00016 0.09428 22 A6 -0.01892 -0.00960 0.00005 0.09982 23 A7 0.00337 -0.02980 0.00061 0.14491 24 A8 -0.01332 0.01656 0.00000 0.14836 25 A9 -0.00206 0.00691 0.00089 0.15575 26 A10 -0.05951 -0.09742 -0.00019 0.16031 27 A11 0.03780 0.03211 -0.00001 0.19333 28 A12 0.01344 0.02687 0.00126 0.28748 29 A13 -0.03630 -0.04602 0.00000 0.34343 30 A14 -0.03249 0.02123 0.00005 0.34430 31 A15 0.01691 0.00860 -0.00001 0.34439 32 A16 -0.01498 -0.11109 0.00001 0.34441 33 A17 -0.06007 0.01980 0.00006 0.34444 34 A18 -0.04118 -0.03676 0.00000 0.34447 35 A19 0.01397 0.03519 -0.00007 0.34452 36 A20 0.02580 0.02793 -0.00005 0.34541 37 A21 0.02107 0.00860 0.00001 0.34600 38 A22 -0.02192 -0.03201 -0.00079 0.37279 39 A23 -0.02604 0.00480 -0.00025 0.38488 40 A24 0.00433 0.02397 -0.00007 0.39315 41 A25 0.16175 0.11225 0.00026 0.41224 42 A26 0.03546 0.03804 -0.00167 0.46122 43 A27 -0.04868 -0.00609 0.000001000.00000 44 A28 0.07525 -0.02394 0.000001000.00000 45 A29 0.05854 -0.01863 0.000001000.00000 46 A30 -0.22445 -0.03659 0.000001000.00000 47 D1 -0.02135 0.06287 0.000001000.00000 48 D2 0.01292 0.07854 0.000001000.00000 49 D3 0.08075 0.10645 0.000001000.00000 50 D4 0.11501 0.12212 0.000001000.00000 51 D5 -0.05795 -0.01161 0.000001000.00000 52 D6 -0.02369 0.00406 0.000001000.00000 53 D7 -0.00791 0.00165 0.000001000.00000 54 D8 -0.12456 -0.00382 0.000001000.00000 55 D9 0.10380 0.02549 0.000001000.00000 56 D10 -0.01607 -0.00755 0.000001000.00000 57 D11 -0.13272 -0.01302 0.000001000.00000 58 D12 0.09564 0.01629 0.000001000.00000 59 D13 0.00670 -0.00073 0.000001000.00000 60 D14 -0.10996 -0.00619 0.000001000.00000 61 D15 0.11840 0.02312 0.000001000.00000 62 D16 0.11778 0.04114 0.000001000.00000 63 D17 0.18719 0.15290 0.000001000.00000 64 D18 0.04832 0.01765 0.000001000.00000 65 D19 0.08109 0.02757 0.000001000.00000 66 D20 0.15051 0.13934 0.000001000.00000 67 D21 0.01163 0.00409 0.000001000.00000 68 D22 0.00104 -0.00777 0.000001000.00000 69 D23 -0.00494 0.01607 0.000001000.00000 70 D24 -0.00283 0.02519 0.000001000.00000 71 D25 0.00178 -0.03373 0.000001000.00000 72 D26 -0.00420 -0.00989 0.000001000.00000 73 D27 -0.00209 -0.00077 0.000001000.00000 74 D28 0.00700 -0.02550 0.000001000.00000 75 D29 0.00102 -0.00166 0.000001000.00000 76 D30 0.00313 0.00746 0.000001000.00000 77 D31 -0.18061 -0.03307 0.000001000.00000 78 D32 -0.05853 -0.02973 0.000001000.00000 79 D33 -0.10498 -0.00252 0.000001000.00000 80 D34 0.01711 0.00082 0.000001000.00000 81 D35 -0.23009 -0.14502 0.000001000.00000 82 D36 -0.10800 -0.14168 0.000001000.00000 83 D37 0.09894 -0.07353 0.000001000.00000 84 D38 0.26285 0.03035 0.000001000.00000 85 D39 0.01482 -0.13711 0.000001000.00000 86 D40 -0.02956 -0.08098 0.000001000.00000 87 D41 0.13435 0.02290 0.000001000.00000 88 D42 -0.11369 -0.14456 0.000001000.00000 RFO step: Lambda0=5.446471047D-07 Lambda=-3.19505995D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00415570 RMS(Int)= 0.00000915 Iteration 2 RMS(Cart)= 0.00000981 RMS(Int)= 0.00000392 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000392 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63657 -0.00063 0.00000 -0.00091 -0.00091 2.63566 R2 4.10971 0.00125 0.00000 0.00065 0.00065 4.11036 R3 2.05482 -0.00006 0.00000 -0.00019 -0.00019 2.05463 R4 2.05437 -0.00001 0.00000 0.00004 0.00004 2.05441 R5 2.63635 -0.00037 0.00000 -0.00091 -0.00091 2.63544 R6 2.06259 -0.00026 0.00000 0.00008 0.00008 2.06267 R7 4.10280 0.00114 0.00000 0.00502 0.00502 4.10782 R8 2.05453 -0.00002 0.00000 -0.00006 -0.00006 2.05447 R9 2.05426 0.00005 0.00000 0.00028 0.00028 2.05454 R10 2.63687 -0.00039 0.00000 -0.00081 -0.00081 2.63606 R11 2.05416 0.00005 0.00000 0.00027 0.00027 2.05443 R12 2.05454 0.00000 0.00000 0.00004 0.00004 2.05458 R13 2.63524 -0.00043 0.00000 -0.00018 -0.00018 2.63506 R14 2.06265 -0.00028 0.00000 0.00006 0.00006 2.06271 R15 2.05440 -0.00001 0.00000 0.00008 0.00008 2.05448 R16 2.05454 -0.00004 0.00000 -0.00010 -0.00010 2.05445 A1 1.81474 -0.00003 0.00000 0.00113 0.00112 1.81586 A2 2.08705 -0.00014 0.00000 -0.00157 -0.00157 2.08548 A3 2.07216 0.00009 0.00000 -0.00009 -0.00009 2.07206 A4 1.78104 0.00029 0.00000 0.00232 0.00233 1.78337 A5 1.59129 -0.00029 0.00000 -0.00041 -0.00041 1.59088 A6 1.99194 0.00008 0.00000 0.00005 0.00005 1.99199 A7 2.12414 0.00053 0.00000 0.00079 0.00079 2.12493 A8 2.04607 -0.00032 0.00000 -0.00106 -0.00106 2.04501 A9 2.04489 -0.00020 0.00000 -0.00032 -0.00032 2.04457 A10 1.81435 -0.00001 0.00000 0.00085 0.00084 1.81519 A11 2.08975 -0.00019 0.00000 -0.00235 -0.00236 2.08740 A12 2.07058 0.00003 0.00000 0.00028 0.00028 2.07087 A13 1.77260 0.00046 0.00000 0.00512 0.00512 1.77772 A14 1.59530 -0.00021 0.00000 -0.00052 -0.00052 1.59478 A15 1.99340 0.00004 0.00000 -0.00079 -0.00080 1.99260 A16 1.81445 0.00002 0.00000 0.00120 0.00120 1.81564 A17 1.59331 -0.00029 0.00000 -0.00070 -0.00070 1.59261 A18 1.77709 0.00045 0.00000 0.00435 0.00436 1.78145 A19 2.07149 0.00012 0.00000 0.00043 0.00043 2.07192 A20 2.08768 -0.00024 0.00000 -0.00197 -0.00198 2.08570 A21 1.99323 0.00003 0.00000 -0.00104 -0.00105 1.99218 A22 2.12477 0.00047 0.00000 0.00033 0.00032 2.12509 A23 2.04648 -0.00034 0.00000 -0.00140 -0.00140 2.04508 A24 2.04472 -0.00013 0.00000 -0.00015 -0.00015 2.04457 A25 1.81148 0.00001 0.00000 0.00258 0.00257 1.81406 A26 1.59553 -0.00031 0.00000 -0.00118 -0.00118 1.59436 A27 1.77316 0.00043 0.00000 0.00534 0.00535 1.77851 A28 2.07116 0.00007 0.00000 -0.00079 -0.00080 2.07037 A29 2.08961 -0.00016 0.00000 -0.00196 -0.00197 2.08764 A30 1.99419 0.00002 0.00000 -0.00089 -0.00089 1.99330 D1 1.10088 -0.00022 0.00000 0.00015 0.00014 1.10102 D2 -1.64154 -0.00023 0.00000 0.00187 0.00186 -1.63967 D3 3.07075 0.00004 0.00000 0.00308 0.00308 3.07383 D4 0.32834 0.00004 0.00000 0.00481 0.00480 0.33314 D5 -0.63110 0.00011 0.00000 -0.00001 -0.00001 -0.63111 D6 2.90967 0.00010 0.00000 0.00171 0.00171 2.91138 D7 0.01613 -0.00006 0.00000 -0.00534 -0.00535 0.01079 D8 -2.07851 -0.00004 0.00000 -0.00460 -0.00460 -2.08311 D9 2.19534 -0.00004 0.00000 -0.00407 -0.00406 2.19127 D10 -2.16514 -0.00002 0.00000 -0.00513 -0.00514 -2.17027 D11 2.02341 0.00000 0.00000 -0.00439 -0.00439 2.01902 D12 0.01407 0.00000 0.00000 -0.00386 -0.00385 0.01021 D13 2.11109 -0.00006 0.00000 -0.00537 -0.00538 2.10571 D14 0.01645 -0.00004 0.00000 -0.00463 -0.00463 0.01182 D15 -1.99289 -0.00004 0.00000 -0.00410 -0.00409 -1.99699 D16 -1.11613 0.00027 0.00000 0.00508 0.00508 -1.11105 D17 -3.07648 -0.00020 0.00000 -0.00078 -0.00078 -3.07726 D18 0.61986 0.00002 0.00000 0.00506 0.00506 0.62492 D19 1.62654 0.00025 0.00000 0.00320 0.00319 1.62974 D20 -0.33381 -0.00022 0.00000 -0.00267 -0.00266 -0.33647 D21 -2.92065 0.00000 0.00000 0.00318 0.00318 -2.91747 D22 0.01529 -0.00008 0.00000 -0.00495 -0.00495 0.01034 D23 2.11012 -0.00004 0.00000 -0.00451 -0.00452 2.10560 D24 -2.16477 -0.00002 0.00000 -0.00522 -0.00523 -2.16999 D25 2.19562 -0.00009 0.00000 -0.00493 -0.00492 2.19070 D26 -1.99274 -0.00005 0.00000 -0.00449 -0.00449 -1.99723 D27 0.01556 -0.00004 0.00000 -0.00520 -0.00520 0.01036 D28 -2.07916 -0.00005 0.00000 -0.00524 -0.00523 -2.08440 D29 0.01566 -0.00001 0.00000 -0.00480 -0.00480 0.01087 D30 2.02397 0.00001 0.00000 -0.00551 -0.00551 2.01846 D31 1.10444 -0.00030 0.00000 -0.00197 -0.00197 1.10247 D32 -1.64038 -0.00025 0.00000 0.00152 0.00152 -1.63886 D33 -0.62956 0.00000 0.00000 -0.00199 -0.00199 -0.63155 D34 2.90881 0.00004 0.00000 0.00150 0.00150 2.91031 D35 3.06945 0.00016 0.00000 0.00336 0.00336 3.07281 D36 0.32464 0.00021 0.00000 0.00686 0.00685 0.33149 D37 -1.11840 0.00035 0.00000 0.00636 0.00636 -1.11204 D38 0.61636 0.00001 0.00000 0.00622 0.00622 0.62258 D39 -3.07732 -0.00011 0.00000 -0.00122 -0.00121 -3.07854 D40 1.62680 0.00027 0.00000 0.00260 0.00260 1.62940 D41 -2.92163 -0.00008 0.00000 0.00246 0.00246 -2.91917 D42 -0.33213 -0.00020 0.00000 -0.00498 -0.00498 -0.33710 Item Value Threshold Converged? Maximum Force 0.001252 0.000450 NO RMS Force 0.000276 0.000300 YES Maximum Displacement 0.015473 0.001800 NO RMS Displacement 0.004154 0.001200 NO Predicted change in Energy=-1.572134D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.173821 2.641500 0.970481 2 6 0 -0.900027 1.806085 0.663545 3 6 0 -0.779988 0.416898 0.689974 4 6 0 0.674987 -0.015026 -0.866221 5 6 0 1.017499 1.241086 -1.366960 6 6 0 1.642073 2.202329 -0.573043 7 1 0 0.057828 3.718506 0.876959 8 1 0 -1.697508 2.225400 0.047422 9 1 0 0.466444 1.597193 -2.239304 10 1 0 2.363941 1.874414 0.170830 11 1 0 1.840302 3.190163 -0.981478 12 1 0 0.868168 2.335162 1.748893 13 1 0 -1.621666 -0.200691 0.386462 14 1 0 -0.144653 -0.037154 1.446433 15 1 0 1.338441 -0.489386 -0.147384 16 1 0 0.131570 -0.713303 -1.498036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394732 0.000000 3 C 2.436655 1.394613 0.000000 4 C 3.268297 2.852595 2.173764 0.000000 5 C 2.852469 2.849400 2.853282 1.394945 0.000000 6 C 2.175109 2.854545 3.263334 2.436774 1.394412 7 H 1.087264 2.149508 3.411379 4.166391 3.477607 8 H 2.127686 1.091517 2.127297 3.388655 3.215682 9 H 3.388056 3.215185 3.395196 2.127933 1.091539 10 H 2.454484 3.301655 3.504019 2.738252 2.139815 11 H 2.624564 3.482984 4.165413 3.412400 2.150466 12 H 1.087146 2.141125 2.741799 3.521295 3.305729 13 H 3.412169 2.150509 1.087179 2.622651 3.481150 14 H 2.739186 2.140334 1.087218 2.453704 3.301465 15 H 3.522557 3.307193 2.451583 1.087159 2.141239 16 H 4.165341 3.476197 2.625963 1.087237 2.149811 6 7 8 9 10 6 C 0.000000 7 H 2.628903 0.000000 8 H 3.396808 2.449224 0.000000 9 H 2.127138 3.791837 3.210366 0.000000 10 H 1.087184 3.036026 4.078454 3.079950 0.000000 11 H 1.087166 2.628716 3.808609 2.450952 1.825707 12 H 2.451114 1.824982 3.080542 4.075745 2.222591 13 H 4.164990 4.292015 2.450841 3.806211 4.498624 14 H 3.505132 3.803981 3.080217 4.077890 3.402102 15 H 2.742026 4.516149 4.077376 3.080637 2.596240 16 H 3.411471 5.028615 3.790771 2.449492 3.803271 11 12 13 14 15 11 H 0.000000 12 H 3.021754 0.000000 13 H 5.035313 3.806053 0.000000 14 H 4.500041 2.597147 1.825335 0.000000 15 H 3.806134 3.434399 3.021683 2.223585 0.000000 16 H 4.292277 4.514229 2.624489 3.033706 1.825086 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 -1.093324 1.214688 0.172100 2 6 0 -1.424976 -0.007809 -0.411669 3 6 0 -1.080770 -1.221915 0.181977 4 6 0 1.092959 -1.214701 0.172034 5 6 0 1.424381 0.007890 -0.412176 6 6 0 1.081751 1.222027 0.181843 7 1 0 -1.323481 2.138500 -0.353009 8 1 0 -1.605901 -0.013375 -1.488073 9 1 0 1.604353 0.013440 -1.488762 10 1 0 1.102258 1.295357 1.266358 11 1 0 1.305110 2.153557 -0.332251 12 1 0 -1.120300 1.300671 1.255505 13 1 0 -1.303402 -2.153419 -0.332508 14 1 0 -1.101640 -1.296386 1.266441 15 1 0 1.121914 -1.300785 1.255393 16 1 0 1.320959 -2.138637 -0.353745 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4514087 3.6228210 2.3056697 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 225.8243762228 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\ql811\Desktop\COMPPHY\Cope Rearragement Tutorial\Optimisationchairboat\B3LYP OPTIMISATIONS\qloQSTt2trial2modifiedOPTFREQB3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000041 0.000104 0.001229 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) = -234.543011510 A.U. after 9 cycles NFock= 9 Conv=0.51D-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 -0.000953570 0.000541428 0.000966087 2 6 0.000572102 -0.000105711 -0.000386221 3 6 -0.000949589 -0.000050975 0.000610951 4 6 0.000571887 -0.000344271 -0.000973156 5 6 -0.000329274 0.000057001 0.000484971 6 6 0.000777532 -0.000008760 -0.000989203 7 1 -0.000004263 0.000037629 0.000013926 8 1 0.000130635 -0.000058250 0.000233978 9 1 0.000194231 -0.000142393 0.000149394 10 1 -0.000167600 0.000111716 0.000184174 11 1 0.000078444 -0.000009782 -0.000110192 12 1 0.000135459 -0.000127525 -0.000196911 13 1 -0.000145882 0.000049123 0.000112586 14 1 0.000159149 -0.000026519 -0.000203735 15 1 -0.000156394 0.000128370 0.000192768 16 1 0.000087133 -0.000051082 -0.000089416 ------------------------------------------------------------------- Cartesian Forces: Max 0.000989203 RMS 0.000401747 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000833248 RMS 0.000190666 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 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08057 0.00251 0.01391 0.01992 0.02090 Eigenvalues --- 0.03135 0.04053 0.04718 0.05175 0.05432 Eigenvalues --- 0.05974 0.06316 0.06461 0.06679 0.06881 Eigenvalues --- 0.07799 0.07948 0.08284 0.08508 0.08778 Eigenvalues --- 0.09386 0.09999 0.14157 0.14824 0.15223 Eigenvalues --- 0.16035 0.19347 0.27377 0.34345 0.34427 Eigenvalues --- 0.34439 0.34441 0.34446 0.34447 0.34453 Eigenvalues --- 0.34542 0.34600 0.36709 0.38497 0.39312 Eigenvalues --- 0.41175 0.456041000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 D36 D17 D35 1 0.64734 -0.53337 -0.15526 0.15328 -0.15131 D20 D39 D42 R1 A16 1 0.14417 -0.13660 -0.13644 0.11324 -0.11304 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04189 0.11324 -0.00015 -0.08057 2 R2 -0.52228 -0.53337 -0.00038 0.00251 3 R3 0.00240 -0.00220 0.00001 0.01391 4 R4 0.00149 -0.00248 -0.00001 0.01992 5 R5 -0.06328 -0.10684 -0.00006 0.02090 6 R6 -0.00005 0.01455 0.00001 0.03135 7 R7 0.43150 0.64734 -0.00010 0.04053 8 R8 -0.00432 -0.00233 0.00009 0.04718 9 R9 -0.00341 -0.00044 -0.00010 0.05175 10 R10 -0.03288 -0.10659 0.00030 0.05432 11 R11 -0.00342 -0.00092 -0.00015 0.05974 12 R12 -0.00431 -0.00158 0.00006 0.06316 13 R13 0.03853 0.10876 0.00006 0.06461 14 R14 -0.00005 0.01734 -0.00006 0.06679 15 R15 0.00182 0.00576 -0.00009 0.06881 16 R16 0.00206 0.00655 0.00003 0.07799 17 A1 0.11962 0.09985 0.00005 0.07948 18 A2 -0.05358 -0.02455 -0.00006 0.08284 19 A3 0.00354 -0.02324 -0.00005 0.08508 20 A4 0.03440 -0.01545 0.00000 0.08778 21 A5 -0.03018 0.01785 -0.00017 0.09386 22 A6 -0.01897 -0.00930 0.00002 0.09999 23 A7 0.00388 -0.03019 0.00046 0.14157 24 A8 -0.01353 0.01793 -0.00001 0.14824 25 A9 -0.00239 0.00737 0.00029 0.15223 26 A10 -0.05981 -0.09902 0.00006 0.16035 27 A11 0.03796 0.03524 -0.00005 0.19347 28 A12 0.01364 0.02760 0.00124 0.27377 29 A13 -0.03589 -0.05341 -0.00001 0.34345 30 A14 -0.03223 0.01987 0.00002 0.34427 31 A15 0.01708 0.01099 0.00001 0.34439 32 A16 -0.01497 -0.11304 -0.00001 0.34441 33 A17 -0.06004 0.01832 -0.00005 0.34446 34 A18 -0.04077 -0.04300 -0.00002 0.34447 35 A19 0.01407 0.03577 0.00004 0.34453 36 A20 0.02584 0.03044 0.00004 0.34542 37 A21 0.02125 0.01144 0.00000 0.34600 38 A22 -0.02239 -0.03223 -0.00086 0.36709 39 A23 -0.02628 0.00701 0.00004 0.38497 40 A24 0.00453 0.02448 -0.00009 0.39312 41 A25 0.16191 0.10855 0.00024 0.41175 42 A26 0.03522 0.03828 -0.00042 0.45604 43 A27 -0.04848 -0.01333 0.000001000.00000 44 A28 0.07520 -0.02222 0.000001000.00000 45 A29 0.05782 -0.01709 0.000001000.00000 46 A30 -0.22501 -0.03504 0.000001000.00000 47 D1 -0.02115 0.06140 0.000001000.00000 48 D2 0.01313 0.07281 0.000001000.00000 49 D3 0.08090 0.10136 0.000001000.00000 50 D4 0.11518 0.11277 0.000001000.00000 51 D5 -0.05770 -0.01139 0.000001000.00000 52 D6 -0.02343 0.00002 0.000001000.00000 53 D7 -0.00874 0.01165 0.000001000.00000 54 D8 -0.12542 0.00488 0.000001000.00000 55 D9 0.10370 0.03329 0.000001000.00000 56 D10 -0.01684 0.00243 0.000001000.00000 57 D11 -0.13352 -0.00433 0.000001000.00000 58 D12 0.09561 0.02408 0.000001000.00000 59 D13 0.00595 0.00950 0.000001000.00000 60 D14 -0.11073 0.00273 0.000001000.00000 61 D15 0.11840 0.03114 0.000001000.00000 62 D16 0.11771 0.03276 0.000001000.00000 63 D17 0.18661 0.15328 0.000001000.00000 64 D18 0.04842 0.00693 0.000001000.00000 65 D19 0.08102 0.02365 0.000001000.00000 66 D20 0.14992 0.14417 0.000001000.00000 67 D21 0.01173 -0.00217 0.000001000.00000 68 D22 0.00077 0.00213 0.000001000.00000 69 D23 -0.00516 0.02583 0.000001000.00000 70 D24 -0.00311 0.03679 0.000001000.00000 71 D25 0.00126 -0.02519 0.000001000.00000 72 D26 -0.00468 -0.00149 0.000001000.00000 73 D27 -0.00263 0.00947 0.000001000.00000 74 D28 0.00653 -0.01570 0.000001000.00000 75 D29 0.00060 0.00800 0.000001000.00000 76 D30 0.00265 0.01896 0.000001000.00000 77 D31 -0.18051 -0.03143 0.000001000.00000 78 D32 -0.05829 -0.03538 0.000001000.00000 79 D33 -0.10492 0.00188 0.000001000.00000 80 D34 0.01730 -0.00207 0.000001000.00000 81 D35 -0.22936 -0.15131 0.000001000.00000 82 D36 -0.10714 -0.15526 0.000001000.00000 83 D37 0.09943 -0.08388 0.000001000.00000 84 D38 0.26323 0.01855 0.000001000.00000 85 D39 0.01456 -0.13660 0.000001000.00000 86 D40 -0.02943 -0.08372 0.000001000.00000 87 D41 0.13437 0.01871 0.000001000.00000 88 D42 -0.11431 -0.13644 0.000001000.00000 RFO step: Lambda0=2.779389796D-07 Lambda=-6.86730419D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01896338 RMS(Int)= 0.00014699 Iteration 2 RMS(Cart)= 0.00019049 RMS(Int)= 0.00003908 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003908 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63566 0.00001 0.00000 0.00078 0.00078 2.63644 R2 4.11036 0.00083 0.00000 0.00910 0.00909 4.11945 R3 2.05463 0.00004 0.00000 0.00014 0.00014 2.05477 R4 2.05441 -0.00002 0.00000 -0.00024 -0.00024 2.05417 R5 2.63544 0.00011 0.00000 0.00067 0.00068 2.63612 R6 2.06267 -0.00025 0.00000 -0.00028 -0.00028 2.06239 R7 4.10782 0.00075 0.00000 0.02110 0.02110 4.12892 R8 2.05447 0.00005 0.00000 0.00039 0.00039 2.05487 R9 2.05454 -0.00004 0.00000 -0.00032 -0.00032 2.05423 R10 2.63606 0.00001 0.00000 -0.00061 -0.00061 2.63545 R11 2.05443 -0.00002 0.00000 -0.00018 -0.00018 2.05425 R12 2.05458 0.00004 0.00000 0.00031 0.00031 2.05489 R13 2.63506 0.00005 0.00000 0.00186 0.00186 2.63692 R14 2.06271 -0.00026 0.00000 -0.00028 -0.00028 2.06243 R15 2.05448 -0.00002 0.00000 -0.00016 -0.00016 2.05432 R16 2.05445 0.00005 0.00000 0.00038 0.00038 2.05482 A1 1.81586 -0.00014 0.00000 -0.00437 -0.00450 1.81136 A2 2.08548 0.00001 0.00000 0.00249 0.00250 2.08798 A3 2.07206 0.00006 0.00000 -0.00023 -0.00023 2.07183 A4 1.78337 0.00015 0.00000 -0.00148 -0.00141 1.78196 A5 1.59088 -0.00019 0.00000 -0.00062 -0.00060 1.59028 A6 1.99199 0.00003 0.00000 0.00126 0.00125 1.99323 A7 2.12493 0.00059 0.00000 0.00646 0.00639 2.13132 A8 2.04501 -0.00028 0.00000 -0.00220 -0.00220 2.04281 A9 2.04457 -0.00025 0.00000 -0.00084 -0.00083 2.04374 A10 1.81519 -0.00012 0.00000 -0.00377 -0.00389 1.81131 A11 2.08740 -0.00003 0.00000 -0.00112 -0.00110 2.08630 A12 2.07087 0.00004 0.00000 0.00367 0.00366 2.07453 A13 1.77772 0.00025 0.00000 0.00669 0.00676 1.78448 A14 1.59478 -0.00020 0.00000 -0.00746 -0.00742 1.58736 A15 1.99260 0.00002 0.00000 -0.00011 -0.00010 1.99250 A16 1.81564 -0.00008 0.00000 -0.00495 -0.00509 1.81055 A17 1.59261 -0.00022 0.00000 -0.00362 -0.00359 1.58902 A18 1.78145 0.00020 0.00000 0.00180 0.00187 1.78331 A19 2.07192 0.00007 0.00000 0.00058 0.00057 2.07249 A20 2.08570 -0.00004 0.00000 0.00290 0.00293 2.08863 A21 1.99218 0.00003 0.00000 0.00008 0.00006 1.99225 A22 2.12509 0.00056 0.00000 0.00573 0.00563 2.13073 A23 2.04508 -0.00029 0.00000 -0.00250 -0.00248 2.04260 A24 2.04457 -0.00022 0.00000 -0.00072 -0.00069 2.04388 A25 1.81406 -0.00009 0.00000 0.00011 -0.00003 1.81403 A26 1.59436 -0.00023 0.00000 -0.00657 -0.00655 1.58781 A27 1.77851 0.00021 0.00000 0.00694 0.00701 1.78552 A28 2.07037 0.00008 0.00000 0.00167 0.00167 2.07204 A29 2.08764 -0.00003 0.00000 -0.00176 -0.00175 2.08589 A30 1.99330 0.00000 0.00000 -0.00025 -0.00024 1.99306 D1 1.10102 -0.00009 0.00000 0.01913 0.01908 1.12010 D2 -1.63967 -0.00019 0.00000 0.00990 0.00988 -1.62979 D3 3.07383 0.00000 0.00000 0.01539 0.01534 3.08917 D4 0.33314 -0.00010 0.00000 0.00615 0.00614 0.33928 D5 -0.63111 0.00019 0.00000 0.02255 0.02255 -0.60857 D6 2.91138 0.00009 0.00000 0.01332 0.01335 2.92472 D7 0.01079 -0.00003 0.00000 -0.02969 -0.02969 -0.01890 D8 -2.08311 -0.00003 0.00000 -0.02948 -0.02948 -2.11259 D9 2.19127 0.00000 0.00000 -0.02849 -0.02848 2.16280 D10 -2.17027 -0.00004 0.00000 -0.02988 -0.02989 -2.20016 D11 2.01902 -0.00004 0.00000 -0.02968 -0.02968 1.98934 D12 0.01021 -0.00001 0.00000 -0.02869 -0.02868 -0.01846 D13 2.10571 -0.00004 0.00000 -0.03085 -0.03085 2.07486 D14 0.01182 -0.00005 0.00000 -0.03064 -0.03064 -0.01883 D15 -1.99699 -0.00002 0.00000 -0.02965 -0.02964 -2.02663 D16 -1.11105 0.00010 0.00000 0.00950 0.00954 -1.10151 D17 -3.07726 -0.00010 0.00000 0.00437 0.00441 -3.07286 D18 0.62492 -0.00019 0.00000 -0.00035 -0.00036 0.62456 D19 1.62974 0.00020 0.00000 0.01844 0.01845 1.64819 D20 -0.33647 -0.00001 0.00000 0.01330 0.01332 -0.32316 D21 -2.91747 -0.00009 0.00000 0.00858 0.00855 -2.90892 D22 0.01034 -0.00004 0.00000 -0.02918 -0.02917 -0.01882 D23 2.10560 -0.00005 0.00000 -0.03050 -0.03048 2.07512 D24 -2.16999 -0.00005 0.00000 -0.03109 -0.03107 -2.20106 D25 2.19070 -0.00001 0.00000 -0.02903 -0.02903 2.16166 D26 -1.99723 -0.00003 0.00000 -0.03036 -0.03035 -2.02758 D27 0.01036 -0.00002 0.00000 -0.03095 -0.03094 -0.02058 D28 -2.08440 -0.00001 0.00000 -0.03012 -0.03013 -2.11453 D29 0.01087 -0.00002 0.00000 -0.03144 -0.03145 -0.02059 D30 2.01846 -0.00002 0.00000 -0.03203 -0.03204 1.98642 D31 1.10247 -0.00011 0.00000 0.01561 0.01558 1.11805 D32 -1.63886 -0.00020 0.00000 0.00886 0.00886 -1.63000 D33 -0.63155 0.00018 0.00000 0.02268 0.02268 -0.60887 D34 2.91031 0.00009 0.00000 0.01593 0.01596 2.92627 D35 3.07281 0.00007 0.00000 0.01579 0.01575 3.08856 D36 0.33149 -0.00003 0.00000 0.00904 0.00903 0.34052 D37 -1.11204 0.00013 0.00000 0.01079 0.01084 -1.10119 D38 0.62258 -0.00017 0.00000 0.00361 0.00361 0.62619 D39 -3.07854 -0.00006 0.00000 0.00289 0.00293 -3.07560 D40 1.62940 0.00021 0.00000 0.01716 0.01718 1.64658 D41 -2.91917 -0.00009 0.00000 0.00997 0.00995 -2.90922 D42 -0.33710 0.00002 0.00000 0.00925 0.00927 -0.32783 Item Value Threshold Converged? Maximum Force 0.000833 0.000450 NO RMS Force 0.000191 0.000300 YES Maximum Displacement 0.052474 0.001800 NO RMS Displacement 0.018985 0.001200 NO Predicted change in Energy=-3.492541D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.181006 2.635629 0.981055 2 6 0 -0.897116 1.808690 0.664429 3 6 0 -0.795765 0.417553 0.684853 4 6 0 0.686552 -0.019015 -0.859839 5 6 0 1.016689 1.237623 -1.366628 6 6 0 1.637546 2.212390 -0.584645 7 1 0 0.071434 3.714737 0.904727 8 1 0 -1.690464 2.240392 0.051798 9 1 0 0.462005 1.580975 -2.241598 10 1 0 2.369980 1.899955 0.155430 11 1 0 1.820448 3.198925 -1.003762 12 1 0 0.879788 2.311780 1.748150 13 1 0 -1.642978 -0.186340 0.368697 14 1 0 -0.172249 -0.052076 1.441394 15 1 0 1.345528 -0.476456 -0.126213 16 1 0 0.158831 -0.731587 -1.489276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395144 0.000000 3 C 2.441655 1.394974 0.000000 4 C 3.269802 2.858654 2.184932 0.000000 5 C 2.857341 2.848501 2.857635 1.394620 0.000000 6 C 2.179921 2.854412 3.279339 2.441166 1.395397 7 H 1.087339 2.151475 3.416401 4.175280 3.491225 8 H 2.126530 1.091368 2.126967 3.403852 3.216544 9 H 3.402461 3.216217 3.391113 2.125947 1.091393 10 H 2.452443 3.307767 3.535498 2.747207 2.141668 11 H 2.635256 3.478616 4.175167 3.414904 2.150443 12 H 1.087019 2.141247 2.743388 3.503078 3.297635 13 H 3.415467 2.150329 1.087388 2.638941 3.480352 14 H 2.749629 2.142793 1.087051 2.456482 3.310873 15 H 3.502460 3.297948 2.458092 1.087064 2.141221 16 H 4.176263 3.493777 2.637919 1.087400 2.151452 6 7 8 9 10 6 C 0.000000 7 H 2.632105 0.000000 8 H 3.388435 2.450605 0.000000 9 H 2.127457 3.821628 3.213661 0.000000 10 H 1.087100 3.022944 4.076008 3.080237 0.000000 11 H 1.087365 2.639592 3.789393 2.448543 1.825660 12 H 2.454793 1.825674 3.080407 4.077586 2.219691 13 H 4.174279 4.294757 2.447797 3.790515 4.527907 14 H 3.536665 3.812647 3.080806 4.078427 3.453557 15 H 2.743233 4.500250 4.078014 3.080339 2.603105 16 H 3.416424 5.050612 3.824587 2.450683 3.810414 11 12 13 14 15 11 H 0.000000 12 H 3.040541 0.000000 13 H 5.033785 3.808917 0.000000 14 H 4.529750 2.605513 1.825308 0.000000 15 H 3.808420 3.391816 3.043070 2.222867 0.000000 16 H 4.294836 4.501421 2.644972 3.026579 1.825180 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 -1.079873 1.226707 0.185498 2 6 0 -1.423877 0.013301 -0.410935 3 6 0 -1.102840 -1.214774 0.167614 4 6 0 1.081989 -1.226446 0.185361 5 6 0 1.424502 -0.013056 -0.410738 6 6 0 1.099942 1.214591 0.167775 7 1 0 -1.306747 2.159845 -0.324488 8 1 0 -1.606465 0.023377 -1.486873 9 1 0 1.606861 -0.023020 -1.486741 10 1 0 1.127748 1.305364 1.250722 11 1 0 1.332451 2.134879 -0.362671 12 1 0 -1.091843 1.297287 1.270158 13 1 0 -1.334040 -2.134642 -0.364176 14 1 0 -1.130141 -1.307869 1.250327 15 1 0 1.092613 -1.297432 1.270052 16 1 0 1.310504 -2.159725 -0.323766 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4398378 3.6116712 2.2972582 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 225.5771808075 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\ql811\Desktop\COMPPHY\Cope Rearragement Tutorial\Optimisationchairboat\B3LYP OPTIMISATIONS\qloQSTt2trial2modifiedOPTFREQB3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 -0.000038 0.000156 0.006128 Ang= -0.70 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) = -234.543039306 A.U. after 10 cycles NFock= 10 Conv=0.98D-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 -0.000840273 -0.000319562 0.000288358 2 6 0.000222891 -0.000356969 0.000153236 3 6 -0.000737229 0.000935038 0.000722748 4 6 0.001101352 0.000335238 -0.001019646 5 6 -0.000215139 -0.000284854 0.000316843 6 6 0.000331566 -0.000611832 -0.000619887 7 1 -0.000039290 -0.000143462 -0.000179423 8 1 0.000039437 -0.000066903 0.000134677 9 1 0.000210190 -0.000042299 0.000015238 10 1 -0.000127336 0.000032253 0.000089607 11 1 -0.000053150 -0.000105505 0.000011737 12 1 0.000002832 -0.000023429 0.000065706 13 1 0.000051468 0.000150371 0.000001755 14 1 0.000266100 0.000099266 -0.000186558 15 1 -0.000003332 0.000089612 0.000121560 16 1 -0.000210085 0.000313037 0.000084049 ------------------------------------------------------------------- Cartesian Forces: Max 0.001101352 RMS 0.000381203 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001006129 RMS 0.000236460 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 9 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08057 0.00263 0.01395 0.01638 0.02003 Eigenvalues --- 0.02764 0.04026 0.04734 0.05174 0.05575 Eigenvalues --- 0.05818 0.06338 0.06454 0.06653 0.06875 Eigenvalues --- 0.07782 0.07925 0.08265 0.08495 0.08790 Eigenvalues --- 0.09287 0.09982 0.14035 0.14878 0.15194 Eigenvalues --- 0.15979 0.19342 0.26765 0.34345 0.34428 Eigenvalues --- 0.34439 0.34441 0.34446 0.34447 0.34454 Eigenvalues --- 0.34543 0.34600 0.36502 0.38502 0.39315 Eigenvalues --- 0.41170 0.454791000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 D17 D36 D35 1 0.64341 -0.54250 0.15048 -0.14896 -0.14572 D20 D42 D39 D4 R1 1 0.14273 -0.13983 -0.13915 0.11584 0.11378 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04250 0.11378 0.00031 -0.08057 2 R2 -0.52139 -0.54250 -0.00002 0.00263 3 R3 0.00241 -0.00200 0.00001 0.01395 4 R4 0.00148 -0.00230 -0.00035 0.01638 5 R5 -0.06303 -0.10660 0.00000 0.02003 6 R6 -0.00008 0.01418 -0.00013 0.02764 7 R7 0.43320 0.64341 0.00003 0.04026 8 R8 -0.00428 -0.00200 -0.00013 0.04734 9 R9 -0.00343 -0.00028 0.00001 0.05174 10 R10 -0.03272 -0.10677 0.00022 0.05575 11 R11 -0.00343 -0.00067 0.00002 0.05818 12 R12 -0.00428 -0.00128 0.00003 0.06338 13 R13 0.03865 0.10962 0.00014 0.06454 14 R14 -0.00007 0.01695 -0.00028 0.06653 15 R15 0.00181 0.00596 -0.00009 0.06875 16 R16 0.00209 0.00692 0.00001 0.07782 17 A1 0.11866 0.10271 0.00005 0.07925 18 A2 -0.05337 -0.02701 0.00004 0.08265 19 A3 0.00435 -0.02402 0.00010 0.08495 20 A4 0.03476 -0.00903 0.00003 0.08790 21 A5 -0.03032 0.01947 0.00026 0.09287 22 A6 -0.01870 -0.01115 0.00008 0.09982 23 A7 0.00625 -0.02703 0.00097 0.14035 24 A8 -0.01432 0.01652 0.00001 0.14878 25 A9 -0.00324 0.00639 0.00034 0.15194 26 A10 -0.06080 -0.09596 -0.00005 0.15979 27 A11 0.03785 0.03154 -0.00002 0.19342 28 A12 0.01355 0.02631 -0.00032 0.26765 29 A13 -0.03528 -0.04306 -0.00002 0.34345 30 A14 -0.03215 0.01999 -0.00005 0.34428 31 A15 0.01684 0.00813 0.00002 0.34439 32 A16 -0.01541 -0.11017 0.00003 0.34441 33 A17 -0.06016 0.01908 0.00020 0.34446 34 A18 -0.04058 -0.03416 0.00003 0.34447 35 A19 0.01356 0.03326 -0.00009 0.34454 36 A20 0.02597 0.02816 -0.00011 0.34543 37 A21 0.02101 0.00857 0.00000 0.34600 38 A22 -0.02308 -0.03256 0.00017 0.36502 39 A23 -0.02505 0.00656 -0.00013 0.38502 40 A24 0.00504 0.02501 -0.00023 0.39315 41 A25 0.16144 0.11372 0.00020 0.41170 42 A26 0.03475 0.03878 -0.00175 0.45479 43 A27 -0.04756 -0.00343 0.000001000.00000 44 A28 0.07584 -0.02399 0.000001000.00000 45 A29 0.05759 -0.01991 0.000001000.00000 46 A30 -0.22555 -0.03916 0.000001000.00000 47 D1 -0.01989 0.05697 0.000001000.00000 48 D2 0.01352 0.06686 0.000001000.00000 49 D3 0.08230 0.10596 0.000001000.00000 50 D4 0.11571 0.11584 0.000001000.00000 51 D5 -0.05575 -0.01908 0.000001000.00000 52 D6 -0.02234 -0.00920 0.000001000.00000 53 D7 -0.01277 0.00279 0.000001000.00000 54 D8 -0.12843 -0.00218 0.000001000.00000 55 D9 0.10112 0.02895 0.000001000.00000 56 D10 -0.02018 -0.00748 0.000001000.00000 57 D11 -0.13584 -0.01245 0.000001000.00000 58 D12 0.09371 0.01868 0.000001000.00000 59 D13 0.00230 0.00031 0.000001000.00000 60 D14 -0.11337 -0.00465 0.000001000.00000 61 D15 0.11618 0.02648 0.000001000.00000 62 D16 0.11778 0.04336 0.000001000.00000 63 D17 0.18665 0.15048 0.000001000.00000 64 D18 0.04781 0.01872 0.000001000.00000 65 D19 0.08201 0.03560 0.000001000.00000 66 D20 0.15088 0.14273 0.000001000.00000 67 D21 0.01204 0.01096 0.000001000.00000 68 D22 -0.00121 -0.00328 0.000001000.00000 69 D23 -0.00718 0.01911 0.000001000.00000 70 D24 -0.00527 0.02853 0.000001000.00000 71 D25 -0.00130 -0.02926 0.000001000.00000 72 D26 -0.00727 -0.00687 0.000001000.00000 73 D27 -0.00536 0.00255 0.000001000.00000 74 D28 0.00389 -0.02110 0.000001000.00000 75 D29 -0.00208 0.00130 0.000001000.00000 76 D30 -0.00017 0.01072 0.000001000.00000 77 D31 -0.17890 -0.03750 0.000001000.00000 78 D32 -0.05711 -0.04074 0.000001000.00000 79 D33 -0.10278 -0.00587 0.000001000.00000 80 D34 0.01901 -0.00911 0.000001000.00000 81 D35 -0.22789 -0.14572 0.000001000.00000 82 D36 -0.10610 -0.14896 0.000001000.00000 83 D37 0.10051 -0.07159 0.000001000.00000 84 D38 0.26332 0.03396 0.000001000.00000 85 D39 0.01439 -0.13915 0.000001000.00000 86 D40 -0.02776 -0.07228 0.000001000.00000 87 D41 0.13506 0.03328 0.000001000.00000 88 D42 -0.11388 -0.13983 0.000001000.00000 RFO step: Lambda0=1.176873436D-06 Lambda=-2.71928024D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00259347 RMS(Int)= 0.00000530 Iteration 2 RMS(Cart)= 0.00000513 RMS(Int)= 0.00000255 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000255 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63644 -0.00075 0.00000 -0.00223 -0.00223 2.63421 R2 4.11945 0.00061 0.00000 0.01351 0.01351 4.13296 R3 2.05477 -0.00013 0.00000 -0.00044 -0.00044 2.05433 R4 2.05417 0.00006 0.00000 0.00011 0.00011 2.05428 R5 2.63612 -0.00101 0.00000 -0.00176 -0.00176 2.63436 R6 2.06239 -0.00013 0.00000 0.00007 0.00007 2.06246 R7 4.12892 0.00085 0.00000 0.00735 0.00735 4.13628 R8 2.05487 -0.00012 0.00000 -0.00046 -0.00046 2.05440 R9 2.05423 -0.00002 0.00000 -0.00016 -0.00016 2.05407 R10 2.63545 -0.00096 0.00000 -0.00167 -0.00167 2.63378 R11 2.05425 0.00004 0.00000 0.00003 0.00003 2.05428 R12 2.05489 -0.00015 0.00000 -0.00055 -0.00055 2.05434 R13 2.63692 -0.00059 0.00000 -0.00180 -0.00180 2.63512 R14 2.06243 -0.00013 0.00000 0.00009 0.00009 2.06253 R15 2.05432 -0.00003 0.00000 -0.00024 -0.00024 2.05409 R16 2.05482 -0.00011 0.00000 -0.00050 -0.00050 2.05433 A1 1.81136 0.00021 0.00000 -0.00093 -0.00093 1.81043 A2 2.08798 -0.00006 0.00000 0.00090 0.00089 2.08888 A3 2.07183 -0.00004 0.00000 -0.00002 -0.00002 2.07182 A4 1.78196 -0.00008 0.00000 -0.00355 -0.00355 1.77841 A5 1.59028 -0.00011 0.00000 0.00043 0.00043 1.59071 A6 1.99323 0.00007 0.00000 0.00133 0.00132 1.99456 A7 2.13132 -0.00033 0.00000 -0.00275 -0.00275 2.12857 A8 2.04281 0.00021 0.00000 0.00170 0.00170 2.04452 A9 2.04374 0.00009 0.00000 0.00079 0.00079 2.04452 A10 1.81131 0.00011 0.00000 -0.00024 -0.00024 1.81106 A11 2.08630 -0.00010 0.00000 0.00008 0.00008 2.08638 A12 2.07453 0.00004 0.00000 0.00096 0.00096 2.07549 A13 1.78448 0.00003 0.00000 -0.00232 -0.00232 1.78216 A14 1.58736 -0.00025 0.00000 -0.00260 -0.00260 1.58477 A15 1.99250 0.00011 0.00000 0.00172 0.00171 1.99421 A16 1.81055 0.00014 0.00000 -0.00029 -0.00030 1.81025 A17 1.58902 -0.00015 0.00000 -0.00094 -0.00094 1.58808 A18 1.78331 -0.00013 0.00000 -0.00430 -0.00430 1.77901 A19 2.07249 -0.00003 0.00000 -0.00021 -0.00021 2.07228 A20 2.08863 -0.00003 0.00000 0.00110 0.00109 2.08973 A21 1.99225 0.00013 0.00000 0.00206 0.00206 1.99430 A22 2.13073 -0.00034 0.00000 -0.00235 -0.00235 2.12837 A23 2.04260 0.00023 0.00000 0.00191 0.00191 2.04451 A24 2.04388 0.00009 0.00000 0.00056 0.00056 2.04444 A25 1.81403 0.00007 0.00000 -0.00195 -0.00195 1.81208 A26 1.58781 -0.00015 0.00000 -0.00110 -0.00110 1.58671 A27 1.78552 0.00001 0.00000 -0.00284 -0.00284 1.78268 A28 2.07204 0.00009 0.00000 0.00176 0.00176 2.07380 A29 2.08589 -0.00009 0.00000 -0.00011 -0.00012 2.08578 A30 1.99306 0.00003 0.00000 0.00164 0.00164 1.99469 D1 1.12010 -0.00013 0.00000 0.00309 0.00309 1.12319 D2 -1.62979 -0.00008 0.00000 0.00362 0.00362 -1.62617 D3 3.08917 -0.00010 0.00000 -0.00159 -0.00159 3.08758 D4 0.33928 -0.00005 0.00000 -0.00106 -0.00106 0.33821 D5 -0.60857 -0.00011 0.00000 0.00314 0.00314 -0.60542 D6 2.92472 -0.00007 0.00000 0.00367 0.00367 2.92839 D7 -0.01890 0.00008 0.00000 -0.00047 -0.00047 -0.01938 D8 -2.11259 0.00002 0.00000 -0.00167 -0.00167 -2.11426 D9 2.16280 0.00002 0.00000 -0.00274 -0.00274 2.16005 D10 -2.20016 0.00009 0.00000 0.00052 0.00052 -2.19965 D11 1.98934 0.00003 0.00000 -0.00067 -0.00068 1.98866 D12 -0.01846 0.00003 0.00000 -0.00175 -0.00175 -0.02021 D13 2.07486 0.00005 0.00000 -0.00052 -0.00052 2.07434 D14 -0.01883 -0.00002 0.00000 -0.00171 -0.00171 -0.02054 D15 -2.02663 -0.00001 0.00000 -0.00279 -0.00279 -2.02941 D16 -1.10151 0.00008 0.00000 -0.00316 -0.00316 -1.10466 D17 -3.07286 0.00001 0.00000 -0.00011 -0.00011 -3.07297 D18 0.62456 -0.00013 0.00000 -0.00607 -0.00607 0.61849 D19 1.64819 0.00006 0.00000 -0.00349 -0.00349 1.64470 D20 -0.32316 -0.00001 0.00000 -0.00044 -0.00044 -0.32360 D21 -2.90892 -0.00015 0.00000 -0.00640 -0.00640 -2.91532 D22 -0.01882 0.00006 0.00000 -0.00033 -0.00033 -0.01915 D23 2.07512 0.00000 0.00000 -0.00087 -0.00087 2.07425 D24 -2.20106 0.00009 0.00000 0.00050 0.00050 -2.20056 D25 2.16166 0.00001 0.00000 -0.00139 -0.00139 2.16028 D26 -2.02758 -0.00005 0.00000 -0.00193 -0.00193 -2.02951 D27 -0.02058 0.00004 0.00000 -0.00055 -0.00055 -0.02113 D28 -2.11453 0.00007 0.00000 -0.00054 -0.00053 -2.11506 D29 -0.02059 0.00002 0.00000 -0.00107 -0.00107 -0.02166 D30 1.98642 0.00010 0.00000 0.00030 0.00030 1.98671 D31 1.11805 -0.00010 0.00000 0.00404 0.00404 1.12209 D32 -1.63000 -0.00009 0.00000 0.00355 0.00355 -1.62645 D33 -0.60887 0.00001 0.00000 0.00541 0.00541 -0.60346 D34 2.92627 0.00003 0.00000 0.00491 0.00491 2.93118 D35 3.08856 -0.00018 0.00000 -0.00102 -0.00102 3.08754 D36 0.34052 -0.00016 0.00000 -0.00152 -0.00152 0.33900 D37 -1.10119 0.00004 0.00000 -0.00296 -0.00296 -1.10415 D38 0.62619 -0.00007 0.00000 -0.00483 -0.00483 0.62136 D39 -3.07560 0.00001 0.00000 0.00207 0.00207 -3.07353 D40 1.64658 0.00005 0.00000 -0.00218 -0.00217 1.64440 D41 -2.90922 -0.00005 0.00000 -0.00405 -0.00405 -2.91327 D42 -0.32783 0.00003 0.00000 0.00286 0.00286 -0.32497 Item Value Threshold Converged? Maximum Force 0.001006 0.000450 NO RMS Force 0.000236 0.000300 YES Maximum Displacement 0.007107 0.001800 NO RMS Displacement 0.002595 0.001200 NO Predicted change in Energy=-1.301721D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.178461 2.634123 0.983607 2 6 0 -0.899117 1.809500 0.664291 3 6 0 -0.796451 0.419420 0.686548 4 6 0 0.688794 -0.018000 -0.860599 5 6 0 1.016604 1.237774 -1.368608 6 6 0 1.639950 2.210060 -0.587217 7 1 0 0.072257 3.713201 0.905472 8 1 0 -1.690638 2.240512 0.048748 9 1 0 0.459890 1.582460 -2.241823 10 1 0 2.371318 1.897303 0.153593 11 1 0 1.820256 3.197612 -1.004378 12 1 0 0.876107 2.308020 1.750865 13 1 0 -1.641877 -0.185644 0.368689 14 1 0 -0.170489 -0.049351 1.441481 15 1 0 1.348139 -0.472797 -0.125638 16 1 0 0.158032 -0.731017 -1.486459 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393965 0.000000 3 C 2.437952 1.394045 0.000000 4 C 3.270366 2.861208 2.188824 0.000000 5 C 2.860977 2.851235 2.860164 1.393737 0.000000 6 C 2.187068 2.858948 3.280994 2.437968 1.394443 7 H 1.087104 2.150770 3.413441 4.173846 3.491557 8 H 2.126599 1.091407 2.126673 3.404334 3.216137 9 H 3.404203 3.216201 3.392110 2.126418 1.091442 10 H 2.457733 3.311234 3.535949 2.743694 2.141804 11 H 2.639146 3.479411 4.174295 3.411897 2.149298 12 H 1.087078 2.140230 2.738071 3.502171 3.300951 13 H 3.412160 2.149343 1.087144 2.640318 3.480207 14 H 2.744531 2.142487 1.086967 2.457422 3.310964 15 H 3.500217 3.298943 2.460683 1.087080 2.140314 16 H 4.174424 3.492495 2.637518 1.087107 2.151087 6 7 8 9 10 6 C 0.000000 7 H 2.635378 0.000000 8 H 3.390899 2.451650 0.000000 9 H 2.127005 3.820443 3.210065 0.000000 10 H 1.086975 3.024648 4.077778 3.080699 0.000000 11 H 1.087103 2.639859 3.788336 2.447567 1.826300 12 H 2.461642 1.826308 3.080575 4.079367 2.226123 13 H 4.174152 4.292713 2.447647 3.789247 4.526662 14 H 3.535286 3.808285 3.081239 4.077612 3.450928 15 H 2.737870 4.495959 4.077575 3.080797 2.596582 16 H 3.413892 5.047749 3.821574 2.452320 3.807424 11 12 13 14 15 11 H 0.000000 12 H 3.045350 0.000000 13 H 5.031709 3.803816 0.000000 14 H 4.526374 2.597746 1.826044 0.000000 15 H 3.803548 3.387775 3.044176 2.222925 0.000000 16 H 4.292962 4.497961 2.641719 3.024141 1.826162 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 -1.081093 1.226545 0.186232 2 6 0 -1.425330 0.015623 -0.412357 3 6 0 -1.106939 -1.211202 0.168063 4 6 0 1.081758 -1.226489 0.186126 5 6 0 1.425733 -0.015606 -0.412160 6 6 0 1.105848 1.211295 0.168237 7 1 0 -1.302859 2.161044 -0.323009 8 1 0 -1.604524 0.025566 -1.488908 9 1 0 1.605137 -0.025387 -1.488712 10 1 0 1.132688 1.301563 1.251125 11 1 0 1.336529 2.131278 -0.362998 12 1 0 -1.093335 1.294824 1.271094 13 1 0 -1.337073 -2.131345 -0.363217 14 1 0 -1.131699 -1.302560 1.250901 15 1 0 1.091121 -1.294610 1.271029 16 1 0 1.304156 -2.161368 -0.322148 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4477084 3.6005292 2.2959953 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 225.5583254609 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\ql811\Desktop\COMPPHY\Cope Rearragement Tutorial\Optimisationchairboat\B3LYP OPTIMISATIONS\qloQSTt2trial2modifiedOPTFREQB3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000046 -0.000015 0.000848 Ang= 0.10 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) = -234.543054427 A.U. after 10 cycles NFock= 10 Conv=0.23D-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 -0.000412974 0.000375178 0.000389732 2 6 0.000315073 -0.000255986 -0.000221796 3 6 -0.000742809 0.000054299 0.000356745 4 6 0.000540279 -0.000268460 -0.000735660 5 6 -0.000344009 0.000016413 0.000423558 6 6 0.000328575 0.000017322 -0.000509305 7 1 -0.000014784 0.000011701 -0.000080976 8 1 0.000013148 -0.000039395 0.000287662 9 1 0.000289017 -0.000150131 0.000008999 10 1 -0.000116247 0.000013826 0.000127059 11 1 0.000120174 0.000052507 0.000030480 12 1 0.000083125 0.000023388 -0.000061374 13 1 -0.000029559 -0.000048928 0.000066140 14 1 0.000121656 0.000102673 -0.000061661 15 1 -0.000027513 0.000000408 0.000007529 16 1 -0.000123152 0.000095184 -0.000027131 ------------------------------------------------------------------- Cartesian Forces: Max 0.000742809 RMS 0.000260180 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000606439 RMS 0.000122109 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 9 10 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07915 0.00223 0.00933 0.01398 0.02004 Eigenvalues --- 0.02767 0.04030 0.04733 0.05175 0.05629 Eigenvalues --- 0.05915 0.06337 0.06497 0.06576 0.06878 Eigenvalues --- 0.07790 0.07935 0.08280 0.08534 0.08794 Eigenvalues --- 0.09247 0.09966 0.13653 0.14872 0.15165 Eigenvalues --- 0.15964 0.19316 0.27238 0.34345 0.34428 Eigenvalues --- 0.34439 0.34441 0.34447 0.34448 0.34457 Eigenvalues --- 0.34549 0.34600 0.36656 0.38527 0.39301 Eigenvalues --- 0.41152 0.454231000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 D17 D36 D35 1 0.66076 -0.51886 0.15329 -0.14988 -0.14640 D20 D42 D39 D4 A16 1 0.14416 -0.13421 -0.13409 0.11793 -0.11337 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04235 0.11070 0.00017 -0.07915 2 R2 -0.52104 -0.51886 0.00014 0.00223 3 R3 0.00237 -0.00271 0.00028 0.00933 4 R4 0.00148 -0.00241 0.00000 0.01398 5 R5 -0.06323 -0.10870 0.00000 0.02004 6 R6 -0.00007 0.01532 -0.00011 0.02767 7 R7 0.43373 0.66076 0.00001 0.04030 8 R8 -0.00433 -0.00279 -0.00004 0.04733 9 R9 -0.00345 -0.00057 -0.00001 0.05175 10 R10 -0.03305 -0.10879 0.00000 0.05629 11 R11 -0.00344 -0.00078 -0.00013 0.05915 12 R12 -0.00434 -0.00206 0.00005 0.06337 13 R13 0.03856 0.10725 -0.00007 0.06497 14 R14 -0.00007 0.01821 -0.00008 0.06576 15 R15 0.00179 0.00546 0.00001 0.06878 16 R16 0.00205 0.00589 0.00000 0.07790 17 A1 0.11937 0.09941 0.00001 0.07935 18 A2 -0.05289 -0.02479 -0.00006 0.08280 19 A3 0.00430 -0.02389 -0.00006 0.08534 20 A4 0.03415 -0.01748 -0.00005 0.08794 21 A5 -0.03058 0.02287 0.00005 0.09247 22 A6 -0.01853 -0.00835 0.00001 0.09966 23 A7 0.00586 -0.03290 0.00037 0.13653 24 A8 -0.01425 0.01945 0.00001 0.14872 25 A9 -0.00308 0.00858 0.00009 0.15165 26 A10 -0.06045 -0.09822 0.00000 0.15964 27 A11 0.03759 0.03206 -0.00005 0.19316 28 A12 0.01343 0.02921 0.00074 0.27238 29 A13 -0.03546 -0.04997 0.00001 0.34345 30 A14 -0.03279 0.01572 0.00001 0.34428 31 A15 0.01676 0.01120 0.00001 0.34439 32 A16 -0.01516 -0.11337 0.00000 0.34441 33 A17 -0.06056 0.01789 0.00000 0.34447 34 A18 -0.04100 -0.04386 0.00000 0.34448 35 A19 0.01343 0.03377 0.00002 0.34457 36 A20 0.02588 0.03073 0.00005 0.34549 37 A21 0.02087 0.01220 0.00000 0.34600 38 A22 -0.02312 -0.03751 -0.00057 0.36656 39 A23 -0.02490 0.00975 0.00011 0.38527 40 A24 0.00496 0.02670 -0.00014 0.39301 41 A25 0.16158 0.10958 0.00019 0.41152 42 A26 0.03452 0.03859 -0.00020 0.45423 43 A27 -0.04739 -0.01042 0.000001000.00000 44 A28 0.07601 -0.02054 0.000001000.00000 45 A29 0.05776 -0.01999 0.000001000.00000 46 A30 -0.22477 -0.03519 0.000001000.00000 47 D1 -0.01997 0.06943 0.000001000.00000 48 D2 0.01372 0.08086 0.000001000.00000 49 D3 0.08218 0.10650 0.000001000.00000 50 D4 0.11587 0.11793 0.000001000.00000 51 D5 -0.05591 -0.00874 0.000001000.00000 52 D6 -0.02222 0.00270 0.000001000.00000 53 D7 -0.01277 -0.00333 0.000001000.00000 54 D8 -0.12807 -0.01084 0.000001000.00000 55 D9 0.10053 0.01717 0.000001000.00000 56 D10 -0.02004 -0.01041 0.000001000.00000 57 D11 -0.13534 -0.01792 0.000001000.00000 58 D12 0.09326 0.01009 0.000001000.00000 59 D13 0.00230 -0.00524 0.000001000.00000 60 D14 -0.11300 -0.01275 0.000001000.00000 61 D15 0.11560 0.01526 0.000001000.00000 62 D16 0.11840 0.03626 0.000001000.00000 63 D17 0.18734 0.15329 0.000001000.00000 64 D18 0.04779 0.00610 0.000001000.00000 65 D19 0.08234 0.02713 0.000001000.00000 66 D20 0.15128 0.14416 0.000001000.00000 67 D21 0.01173 -0.00303 0.000001000.00000 68 D22 -0.00124 -0.00848 0.000001000.00000 69 D23 -0.00734 0.01371 0.000001000.00000 70 D24 -0.00532 0.02541 0.000001000.00000 71 D25 -0.00129 -0.03753 0.000001000.00000 72 D26 -0.00740 -0.01534 0.000001000.00000 73 D27 -0.00537 -0.00364 0.000001000.00000 74 D28 0.00388 -0.02796 0.000001000.00000 75 D29 -0.00223 -0.00576 0.000001000.00000 76 D30 -0.00021 0.00594 0.000001000.00000 77 D31 -0.17909 -0.02506 0.000001000.00000 78 D32 -0.05730 -0.02854 0.000001000.00000 79 D33 -0.10263 0.00967 0.000001000.00000 80 D34 0.01916 0.00619 0.000001000.00000 81 D35 -0.22852 -0.14640 0.000001000.00000 82 D36 -0.10673 -0.14988 0.000001000.00000 83 D37 0.10024 -0.07863 0.000001000.00000 84 D38 0.26292 0.02562 0.000001000.00000 85 D39 0.01457 -0.13409 0.000001000.00000 86 D40 -0.02790 -0.07874 0.000001000.00000 87 D41 0.13479 0.02550 0.000001000.00000 88 D42 -0.11356 -0.13421 0.000001000.00000 RFO step: Lambda0=3.697607723D-07 Lambda=-2.25356746D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00583754 RMS(Int)= 0.00003080 Iteration 2 RMS(Cart)= 0.00003342 RMS(Int)= 0.00001512 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001512 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63421 0.00011 0.00000 -0.00043 -0.00043 2.63378 R2 4.13296 0.00037 0.00000 0.02659 0.02659 4.15955 R3 2.05433 0.00002 0.00000 -0.00012 -0.00012 2.05421 R4 2.05428 0.00000 0.00000 -0.00004 -0.00004 2.05424 R5 2.63436 0.00000 0.00000 0.00072 0.00072 2.63508 R6 2.06246 -0.00019 0.00000 -0.00045 -0.00045 2.06201 R7 4.13628 0.00061 0.00000 0.01997 0.01997 4.15624 R8 2.05440 0.00003 0.00000 0.00004 0.00004 2.05444 R9 2.05407 -0.00002 0.00000 -0.00033 -0.00033 2.05374 R10 2.63378 -0.00007 0.00000 -0.00004 -0.00003 2.63375 R11 2.05428 -0.00001 0.00000 -0.00021 -0.00021 2.05408 R12 2.05434 0.00001 0.00000 -0.00017 -0.00017 2.05416 R13 2.63512 0.00011 0.00000 -0.00038 -0.00038 2.63474 R14 2.06253 -0.00020 0.00000 -0.00051 -0.00051 2.06201 R15 2.05409 0.00000 0.00000 -0.00021 -0.00021 2.05387 R16 2.05433 0.00006 0.00000 0.00014 0.00014 2.05447 A1 1.81043 -0.00003 0.00000 -0.00610 -0.00611 1.80432 A2 2.08888 0.00002 0.00000 0.00445 0.00440 2.09328 A3 2.07182 0.00002 0.00000 0.00059 0.00056 2.07238 A4 1.77841 0.00006 0.00000 -0.00648 -0.00646 1.77195 A5 1.59071 -0.00013 0.00000 -0.00226 -0.00226 1.58845 A6 1.99456 0.00001 0.00000 0.00282 0.00278 1.99734 A7 2.12857 0.00034 0.00000 0.00293 0.00292 2.13148 A8 2.04452 -0.00015 0.00000 0.00032 0.00032 2.04484 A9 2.04452 -0.00016 0.00000 -0.00045 -0.00046 2.04407 A10 1.81106 -0.00008 0.00000 -0.00459 -0.00461 1.80646 A11 2.08638 0.00001 0.00000 0.00197 0.00196 2.08833 A12 2.07549 -0.00001 0.00000 0.00126 0.00123 2.07672 A13 1.78216 0.00013 0.00000 -0.00053 -0.00052 1.78164 A14 1.58477 -0.00010 0.00000 -0.00525 -0.00524 1.57952 A15 1.99421 0.00003 0.00000 0.00224 0.00222 1.99644 A16 1.81025 -0.00006 0.00000 -0.00517 -0.00517 1.80509 A17 1.58808 -0.00008 0.00000 -0.00144 -0.00145 1.58664 A18 1.77901 0.00006 0.00000 -0.00574 -0.00573 1.77328 A19 2.07228 -0.00001 0.00000 -0.00023 -0.00025 2.07203 A20 2.08973 0.00001 0.00000 0.00374 0.00370 2.09342 A21 1.99430 0.00004 0.00000 0.00303 0.00301 1.99731 A22 2.12837 0.00034 0.00000 0.00354 0.00353 2.13190 A23 2.04451 -0.00014 0.00000 0.00055 0.00054 2.04505 A24 2.04444 -0.00015 0.00000 -0.00072 -0.00074 2.04370 A25 1.81208 -0.00004 0.00000 -0.00611 -0.00612 1.80595 A26 1.58671 -0.00015 0.00000 -0.00600 -0.00598 1.58073 A27 1.78268 0.00009 0.00000 -0.00258 -0.00258 1.78011 A28 2.07380 0.00006 0.00000 0.00361 0.00356 2.07735 A29 2.08578 0.00002 0.00000 0.00180 0.00177 2.08755 A30 1.99469 -0.00002 0.00000 0.00248 0.00245 1.99714 D1 1.12319 -0.00012 0.00000 0.01298 0.01299 1.13618 D2 -1.62617 -0.00018 0.00000 0.00507 0.00507 -1.62110 D3 3.08758 -0.00005 0.00000 0.00270 0.00268 3.09026 D4 0.33821 -0.00011 0.00000 -0.00521 -0.00523 0.33298 D5 -0.60542 0.00005 0.00000 0.01909 0.01909 -0.58633 D6 2.92839 -0.00001 0.00000 0.01117 0.01118 2.93957 D7 -0.01938 0.00005 0.00000 -0.00795 -0.00794 -0.02731 D8 -2.11426 0.00004 0.00000 -0.00896 -0.00896 -2.12322 D9 2.16005 0.00009 0.00000 -0.00974 -0.00974 2.15032 D10 -2.19965 0.00001 0.00000 -0.00742 -0.00743 -2.20707 D11 1.98866 0.00000 0.00000 -0.00844 -0.00845 1.98021 D12 -0.02021 0.00005 0.00000 -0.00922 -0.00923 -0.02944 D13 2.07434 0.00003 0.00000 -0.00899 -0.00898 2.06536 D14 -0.02054 0.00001 0.00000 -0.01001 -0.01001 -0.03055 D15 -2.02941 0.00006 0.00000 -0.01079 -0.01079 -2.04020 D16 -1.10466 0.00009 0.00000 -0.00619 -0.00619 -1.11086 D17 -3.07297 -0.00002 0.00000 -0.00322 -0.00322 -3.07618 D18 0.61849 -0.00008 0.00000 -0.01476 -0.01477 0.60373 D19 1.64470 0.00016 0.00000 0.00188 0.00188 1.64658 D20 -0.32360 0.00004 0.00000 0.00485 0.00486 -0.31874 D21 -2.91532 -0.00002 0.00000 -0.00668 -0.00669 -2.92202 D22 -0.01915 0.00003 0.00000 -0.00753 -0.00753 -0.02668 D23 2.07425 -0.00001 0.00000 -0.00902 -0.00902 2.06523 D24 -2.20056 0.00002 0.00000 -0.00693 -0.00693 -2.20749 D25 2.16028 0.00007 0.00000 -0.00756 -0.00756 2.15272 D26 -2.02951 0.00003 0.00000 -0.00905 -0.00905 -2.03856 D27 -0.02113 0.00005 0.00000 -0.00695 -0.00696 -0.02809 D28 -2.11506 0.00009 0.00000 -0.00659 -0.00660 -2.12166 D29 -0.02166 0.00004 0.00000 -0.00808 -0.00809 -0.02975 D30 1.98671 0.00007 0.00000 -0.00599 -0.00600 1.98071 D31 1.12209 -0.00010 0.00000 0.01378 0.01378 1.13587 D32 -1.62645 -0.00019 0.00000 0.00435 0.00434 -1.62211 D33 -0.60346 0.00003 0.00000 0.01863 0.01864 -0.58482 D34 2.93118 -0.00006 0.00000 0.00920 0.00920 2.94038 D35 3.08754 -0.00006 0.00000 0.00473 0.00471 3.09225 D36 0.33900 -0.00015 0.00000 -0.00471 -0.00473 0.33427 D37 -1.10415 0.00005 0.00000 -0.00577 -0.00577 -1.10992 D38 0.62136 -0.00013 0.00000 -0.01534 -0.01536 0.60600 D39 -3.07353 -0.00004 0.00000 0.00095 0.00096 -3.07257 D40 1.64440 0.00013 0.00000 0.00393 0.00393 1.64834 D41 -2.91327 -0.00005 0.00000 -0.00563 -0.00565 -2.91892 D42 -0.32497 0.00005 0.00000 0.01065 0.01066 -0.31431 Item Value Threshold Converged? Maximum Force 0.000606 0.000450 NO RMS Force 0.000122 0.000300 YES Maximum Displacement 0.015041 0.001800 NO RMS Displacement 0.005846 0.001200 NO Predicted change in Energy=-1.121385D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.176692 2.633488 0.991251 2 6 0 -0.898991 1.810461 0.662558 3 6 0 -0.803290 0.419557 0.687928 4 6 0 0.694614 -0.020465 -0.861259 5 6 0 1.014679 1.237606 -1.368480 6 6 0 1.644000 2.211526 -0.594303 7 1 0 0.077257 3.713170 0.913412 8 1 0 -1.686806 2.243589 0.044174 9 1 0 0.454962 1.580632 -2.240088 10 1 0 2.374728 1.903441 0.148926 11 1 0 1.816546 3.200558 -1.011438 12 1 0 0.876009 2.300061 1.753793 13 1 0 -1.648238 -0.183691 0.365316 14 1 0 -0.176971 -0.051627 1.440812 15 1 0 1.353239 -0.468443 -0.121640 16 1 0 0.162804 -0.736688 -1.482390 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393738 0.000000 3 C 2.440053 1.394423 0.000000 4 C 3.277728 2.865988 2.199390 0.000000 5 C 2.866886 2.848755 2.864092 1.393721 0.000000 6 C 2.201142 2.864848 3.293098 2.440160 1.394243 7 H 1.087041 2.153204 3.416737 4.179787 3.494883 8 H 2.126406 1.091170 2.126526 3.408360 3.210236 9 H 3.409911 3.211131 3.391839 2.126527 1.091170 10 H 2.464516 3.315071 3.548553 2.746756 2.143732 11 H 2.649802 3.479766 4.181549 3.414129 2.150268 12 H 1.087055 2.140357 2.737226 3.500891 3.301004 13 H 3.414478 2.150899 1.087164 2.649544 3.480985 14 H 2.745365 2.143447 1.086795 2.461740 3.312744 15 H 3.499252 3.298623 2.468717 1.086972 2.140055 16 H 4.180572 3.495165 2.642068 1.087015 2.153255 6 7 8 9 10 6 C 0.000000 7 H 2.642503 0.000000 8 H 3.391600 2.455028 0.000000 9 H 2.126135 3.825565 3.200709 0.000000 10 H 1.086862 3.022901 4.077099 3.081736 0.000000 11 H 1.087179 2.644418 3.782009 2.446969 1.827710 12 H 2.472085 1.827874 3.081235 4.079945 2.231381 13 H 4.182913 4.296890 2.448736 3.784761 4.537311 14 H 3.546758 3.810050 3.081918 4.075860 3.464452 15 H 2.736820 4.492811 4.077314 3.081142 2.596628 16 H 3.416813 5.054545 3.825377 2.455491 3.811047 11 12 13 14 15 11 H 0.000000 12 H 3.056470 0.000000 13 H 5.035208 3.803776 0.000000 14 H 4.534793 2.595604 1.827227 0.000000 15 H 3.803677 3.377811 3.054026 2.226328 0.000000 16 H 4.296344 4.494818 2.645694 3.021567 1.827768 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 -1.081098 1.232089 0.190538 2 6 0 -1.424106 0.023904 -0.413730 3 6 0 -1.118968 -1.207536 0.164944 4 6 0 1.080137 -1.232169 0.190370 5 6 0 1.424247 -0.023989 -0.413242 6 6 0 1.119760 1.207540 0.165152 7 1 0 -1.293673 2.170866 -0.314603 8 1 0 -1.599153 0.037632 -1.490680 9 1 0 1.600679 -0.037343 -1.489971 10 1 0 1.144103 1.302157 1.247615 11 1 0 1.349726 2.124584 -0.371601 12 1 0 -1.087085 1.293934 1.275816 13 1 0 -1.350622 -2.125291 -0.369832 14 1 0 -1.142017 -1.300934 1.247473 15 1 0 1.084122 -1.293627 1.275595 16 1 0 1.294087 -2.171014 -0.314009 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4398330 3.5845893 2.2885388 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 225.3165000219 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\ql811\Desktop\COMPPHY\Cope Rearragement Tutorial\Optimisationchairboat\B3LYP OPTIMISATIONS\qloQSTt2trial2modifiedOPTFREQB3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000039 -0.000002 0.002628 Ang= 0.30 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) = -234.543056315 A.U. after 10 cycles NFock= 10 Conv=0.41D-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 -0.000632851 -0.000309007 -0.000127946 2 6 0.000433843 -0.000265022 0.000404610 3 6 -0.000055104 0.000628057 -0.000103594 4 6 0.000102150 0.000467687 -0.000227377 5 6 0.000438576 -0.000036018 0.000382821 6 6 -0.000359616 -0.000377836 -0.000446229 7 1 -0.000216270 -0.000115220 -0.000012383 8 1 -0.000134738 0.000063512 0.000304276 9 1 0.000206884 -0.000161696 -0.000140563 10 1 -0.000039414 -0.000052615 -0.000017172 11 1 0.000158936 -0.000140350 0.000024306 12 1 0.000049689 0.000146331 -0.000032556 13 1 0.000041383 0.000066192 0.000089068 14 1 -0.000049664 0.000077718 0.000129737 15 1 0.000006451 -0.000182551 -0.000094853 16 1 0.000049744 0.000190818 -0.000132143 ------------------------------------------------------------------- Cartesian Forces: Max 0.000632851 RMS 0.000246301 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000739978 RMS 0.000186562 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 9 10 11 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07837 0.00341 0.01198 0.01407 0.01998 Eigenvalues --- 0.02725 0.04007 0.04773 0.05166 0.05587 Eigenvalues --- 0.05954 0.06348 0.06485 0.06528 0.06857 Eigenvalues --- 0.07796 0.07948 0.08270 0.08527 0.08787 Eigenvalues --- 0.09184 0.09913 0.13344 0.14922 0.15184 Eigenvalues --- 0.15878 0.19283 0.27004 0.34345 0.34428 Eigenvalues --- 0.34439 0.34441 0.34447 0.34448 0.34458 Eigenvalues --- 0.34551 0.34600 0.36540 0.38537 0.39299 Eigenvalues --- 0.41140 0.453751000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 D17 D36 D35 1 0.65848 -0.52109 0.15215 -0.14860 -0.14479 D20 D39 D42 D4 A16 1 0.14398 -0.13453 -0.13422 0.11957 -0.11293 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04244 0.11013 -0.00001 -0.07837 2 R2 -0.52077 -0.52109 -0.00004 0.00341 3 R3 0.00235 -0.00278 -0.00019 0.01198 4 R4 0.00146 -0.00238 -0.00002 0.01407 5 R5 -0.06313 -0.10895 -0.00001 0.01998 6 R6 -0.00011 0.01586 -0.00004 0.02725 7 R7 0.43554 0.65848 -0.00002 0.04007 8 R8 -0.00436 -0.00288 0.00011 0.04773 9 R9 -0.00351 -0.00052 -0.00009 0.05166 10 R10 -0.03347 -0.10900 0.00008 0.05587 11 R11 -0.00348 -0.00069 0.00004 0.05954 12 R12 -0.00438 -0.00209 0.00004 0.06348 13 R13 0.03864 0.10694 0.00002 0.06485 14 R14 -0.00011 0.01880 0.00001 0.06528 15 R15 0.00175 0.00543 -0.00002 0.06857 16 R16 0.00205 0.00571 0.00001 0.07796 17 A1 0.12012 0.09987 0.00003 0.07948 18 A2 -0.05148 -0.02471 -0.00002 0.08270 19 A3 0.00481 -0.02433 0.00002 0.08527 20 A4 0.03317 -0.01648 0.00004 0.08787 21 A5 -0.03151 0.02580 0.00006 0.09184 22 A6 -0.01796 -0.00851 -0.00002 0.09913 23 A7 0.00615 -0.03469 0.00079 0.13344 24 A8 -0.01434 0.02049 0.00002 0.14922 25 A9 -0.00295 0.00971 0.00040 0.15184 26 A10 -0.06019 -0.09731 -0.00003 0.15878 27 A11 0.03734 0.03054 0.00012 0.19283 28 A12 0.01296 0.02846 0.00019 0.27004 29 A13 -0.03559 -0.04746 -0.00001 0.34345 30 A14 -0.03392 0.01629 -0.00002 0.34428 31 A15 0.01657 0.00995 0.00000 0.34439 32 A16 -0.01536 -0.11293 0.00000 0.34441 33 A17 -0.06109 0.01911 0.00002 0.34447 34 A18 -0.04158 -0.04210 0.00003 0.34448 35 A19 0.01307 0.03230 -0.00012 0.34458 36 A20 0.02579 0.02963 -0.00012 0.34551 37 A21 0.02054 0.01110 -0.00001 0.34600 38 A22 -0.02256 -0.03998 -0.00001 0.36540 39 A23 -0.02378 0.01101 -0.00022 0.38537 40 A24 0.00469 0.02799 0.00000 0.39299 41 A25 0.16127 0.11083 0.00010 0.41140 42 A26 0.03362 0.04040 -0.00143 0.45375 43 A27 -0.04629 -0.00837 0.000001000.00000 44 A28 0.07694 -0.02006 0.000001000.00000 45 A29 0.05816 -0.02024 0.000001000.00000 46 A30 -0.22322 -0.03585 0.000001000.00000 47 D1 -0.02006 0.07029 0.000001000.00000 48 D2 0.01348 0.08070 0.000001000.00000 49 D3 0.08245 0.10915 0.000001000.00000 50 D4 0.11600 0.11957 0.000001000.00000 51 D5 -0.05527 -0.01143 0.000001000.00000 52 D6 -0.02172 -0.00102 0.000001000.00000 53 D7 -0.01386 -0.00708 0.000001000.00000 54 D8 -0.12756 -0.01431 0.000001000.00000 55 D9 0.09905 0.01381 0.000001000.00000 56 D10 -0.02093 -0.01397 0.000001000.00000 57 D11 -0.13463 -0.02120 0.000001000.00000 58 D12 0.09198 0.00692 0.000001000.00000 59 D13 0.00105 -0.00935 0.000001000.00000 60 D14 -0.11265 -0.01658 0.000001000.00000 61 D15 0.11396 0.01154 0.000001000.00000 62 D16 0.11931 0.03810 0.000001000.00000 63 D17 0.18850 0.15215 0.000001000.00000 64 D18 0.04741 0.00879 0.000001000.00000 65 D19 0.08342 0.02994 0.000001000.00000 66 D20 0.15261 0.14398 0.000001000.00000 67 D21 0.01152 0.00062 0.000001000.00000 68 D22 -0.00193 -0.01073 0.000001000.00000 69 D23 -0.00809 0.01074 0.000001000.00000 70 D24 -0.00606 0.02182 0.000001000.00000 71 D25 -0.00183 -0.03935 0.000001000.00000 72 D26 -0.00800 -0.01787 0.000001000.00000 73 D27 -0.00596 -0.00679 0.000001000.00000 74 D28 0.00315 -0.03042 0.000001000.00000 75 D29 -0.00302 -0.00894 0.000001000.00000 76 D30 -0.00098 0.00214 0.000001000.00000 77 D31 -0.17898 -0.02539 0.000001000.00000 78 D32 -0.05752 -0.02920 0.000001000.00000 79 D33 -0.10173 0.00813 0.000001000.00000 80 D34 0.01973 0.00432 0.000001000.00000 81 D35 -0.22950 -0.14479 0.000001000.00000 82 D36 -0.10804 -0.14860 0.000001000.00000 83 D37 0.10060 -0.07589 0.000001000.00000 84 D38 0.26151 0.03166 0.000001000.00000 85 D39 0.01468 -0.13453 0.000001000.00000 86 D40 -0.02665 -0.07558 0.000001000.00000 87 D41 0.13425 0.03197 0.000001000.00000 88 D42 -0.11257 -0.13422 0.000001000.00000 RFO step: Lambda0=1.349853514D-09 Lambda=-1.51853532D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00224534 RMS(Int)= 0.00000457 Iteration 2 RMS(Cart)= 0.00000506 RMS(Int)= 0.00000227 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000227 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63378 -0.00074 0.00000 -0.00088 -0.00088 2.63291 R2 4.15955 0.00046 0.00000 -0.00526 -0.00526 4.15430 R3 2.05421 -0.00009 0.00000 -0.00013 -0.00013 2.05408 R4 2.05424 -0.00004 0.00000 -0.00001 -0.00001 2.05423 R5 2.63508 -0.00063 0.00000 -0.00092 -0.00092 2.63416 R6 2.06201 -0.00005 0.00000 0.00024 0.00024 2.06225 R7 4.15624 0.00044 0.00000 -0.00420 -0.00420 4.15204 R8 2.05444 -0.00010 0.00000 -0.00016 -0.00016 2.05428 R9 2.05374 0.00003 0.00000 0.00018 0.00018 2.05392 R10 2.63375 -0.00057 0.00000 -0.00058 -0.00058 2.63317 R11 2.05408 0.00001 0.00000 0.00013 0.00013 2.05421 R12 2.05416 -0.00007 0.00000 -0.00007 -0.00007 2.05409 R13 2.63474 -0.00062 0.00000 -0.00066 -0.00066 2.63408 R14 2.06201 -0.00004 0.00000 0.00027 0.00027 2.06229 R15 2.05387 -0.00002 0.00000 0.00005 0.00005 2.05392 R16 2.05447 -0.00011 0.00000 -0.00021 -0.00021 2.05426 A1 1.80432 0.00012 0.00000 0.00232 0.00232 1.80664 A2 2.09328 -0.00014 0.00000 -0.00183 -0.00184 2.09144 A3 2.07238 0.00006 0.00000 0.00002 0.00002 2.07240 A4 1.77195 0.00020 0.00000 0.00304 0.00305 1.77500 A5 1.58845 -0.00022 0.00000 -0.00054 -0.00054 1.58791 A6 1.99734 0.00003 0.00000 -0.00069 -0.00069 1.99664 A7 2.13148 -0.00004 0.00000 -0.00131 -0.00131 2.13017 A8 2.04484 -0.00003 0.00000 0.00027 0.00027 2.04510 A9 2.04407 0.00006 0.00000 0.00063 0.00063 2.04469 A10 1.80646 0.00015 0.00000 0.00216 0.00216 1.80861 A11 2.08833 -0.00011 0.00000 -0.00146 -0.00147 2.08687 A12 2.07672 -0.00001 0.00000 -0.00035 -0.00036 2.07636 A13 1.78164 0.00010 0.00000 0.00144 0.00144 1.78308 A14 1.57952 -0.00008 0.00000 0.00118 0.00118 1.58071 A15 1.99644 0.00003 0.00000 -0.00064 -0.00064 1.99579 A16 1.80509 0.00008 0.00000 0.00227 0.00227 1.80736 A17 1.58664 -0.00013 0.00000 0.00002 0.00002 1.58666 A18 1.77328 0.00020 0.00000 0.00276 0.00277 1.77605 A19 2.07203 0.00006 0.00000 0.00030 0.00029 2.07232 A20 2.09342 -0.00015 0.00000 -0.00200 -0.00200 2.09142 A21 1.99731 0.00001 0.00000 -0.00090 -0.00090 1.99641 A22 2.13190 -0.00005 0.00000 -0.00154 -0.00154 2.13036 A23 2.04505 -0.00004 0.00000 0.00006 0.00006 2.04511 A24 2.04370 0.00008 0.00000 0.00075 0.00075 2.04446 A25 1.80595 0.00013 0.00000 0.00252 0.00252 1.80848 A26 1.58073 -0.00016 0.00000 0.00051 0.00051 1.58125 A27 1.78011 0.00014 0.00000 0.00241 0.00241 1.78251 A28 2.07735 0.00002 0.00000 -0.00095 -0.00096 2.07640 A29 2.08755 -0.00008 0.00000 -0.00096 -0.00097 2.08657 A30 1.99714 0.00000 0.00000 -0.00095 -0.00096 1.99618 D1 1.13618 -0.00026 0.00000 -0.00466 -0.00466 1.13152 D2 -1.62110 -0.00025 0.00000 -0.00360 -0.00359 -1.62470 D3 3.09026 0.00001 0.00000 -0.00007 -0.00008 3.09018 D4 0.33298 0.00002 0.00000 0.00099 0.00099 0.33397 D5 -0.58633 -0.00009 0.00000 -0.00539 -0.00539 -0.59172 D6 2.93957 -0.00008 0.00000 -0.00433 -0.00433 2.93525 D7 -0.02731 0.00004 0.00000 0.00161 0.00161 -0.02571 D8 -2.12322 0.00005 0.00000 0.00207 0.00207 -2.12115 D9 2.15032 0.00007 0.00000 0.00266 0.00267 2.15298 D10 -2.20707 0.00006 0.00000 0.00136 0.00135 -2.20572 D11 1.98021 0.00007 0.00000 0.00182 0.00182 1.98203 D12 -0.02944 0.00009 0.00000 0.00241 0.00241 -0.02703 D13 2.06536 0.00006 0.00000 0.00184 0.00184 2.06720 D14 -0.03055 0.00007 0.00000 0.00231 0.00231 -0.02824 D15 -2.04020 0.00009 0.00000 0.00290 0.00290 -2.03730 D16 -1.11086 0.00020 0.00000 0.00317 0.00317 -1.10769 D17 -3.07618 0.00001 0.00000 0.00055 0.00055 -3.07563 D18 0.60373 0.00019 0.00000 0.00574 0.00574 0.60947 D19 1.64658 0.00017 0.00000 0.00203 0.00203 1.64861 D20 -0.31874 -0.00002 0.00000 -0.00059 -0.00059 -0.31933 D21 -2.92202 0.00016 0.00000 0.00460 0.00460 -2.91742 D22 -0.02668 0.00003 0.00000 0.00157 0.00157 -0.02511 D23 2.06523 0.00007 0.00000 0.00223 0.00223 2.06746 D24 -2.20749 0.00008 0.00000 0.00163 0.00163 -2.20586 D25 2.15272 0.00002 0.00000 0.00149 0.00150 2.15422 D26 -2.03856 0.00006 0.00000 0.00216 0.00216 -2.03639 D27 -0.02809 0.00007 0.00000 0.00156 0.00156 -0.02654 D28 -2.12166 0.00004 0.00000 0.00128 0.00128 -2.12038 D29 -0.02975 0.00008 0.00000 0.00194 0.00194 -0.02780 D30 1.98071 0.00009 0.00000 0.00134 0.00134 1.98205 D31 1.13587 -0.00027 0.00000 -0.00509 -0.00509 1.13079 D32 -1.62211 -0.00024 0.00000 -0.00316 -0.00316 -1.62526 D33 -0.58482 -0.00018 0.00000 -0.00655 -0.00655 -0.59137 D34 2.94038 -0.00016 0.00000 -0.00462 -0.00462 2.93576 D35 3.09225 -0.00003 0.00000 -0.00097 -0.00097 3.09128 D36 0.33427 -0.00001 0.00000 0.00096 0.00096 0.33523 D37 -1.10992 0.00020 0.00000 0.00339 0.00339 -1.10653 D38 0.60600 0.00009 0.00000 0.00519 0.00519 0.61120 D39 -3.07257 -0.00003 0.00000 -0.00095 -0.00095 -3.07352 D40 1.64834 0.00015 0.00000 0.00132 0.00132 1.64965 D41 -2.91892 0.00005 0.00000 0.00312 0.00312 -2.91580 D42 -0.31431 -0.00008 0.00000 -0.00302 -0.00302 -0.31734 Item Value Threshold Converged? Maximum Force 0.000740 0.000450 NO RMS Force 0.000187 0.000300 YES Maximum Displacement 0.008729 0.001800 NO RMS Displacement 0.002245 0.001200 NO Predicted change in Energy=-7.592573D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.176507 2.633223 0.989489 2 6 0 -0.899790 1.810445 0.664172 3 6 0 -0.801627 0.420168 0.687612 4 6 0 0.693561 -0.019351 -0.861187 5 6 0 1.016326 1.237262 -1.369470 6 6 0 1.642703 2.210848 -0.593119 7 1 0 0.074388 3.712681 0.912970 8 1 0 -1.690116 2.243598 0.048793 9 1 0 0.459161 1.579688 -2.243129 10 1 0 2.373051 1.901928 0.150173 11 1 0 1.818498 3.198773 -1.011231 12 1 0 0.876313 2.301315 1.752238 13 1 0 -1.647459 -0.182807 0.367094 14 1 0 -0.175484 -0.050688 1.440983 15 1 0 1.351981 -0.469133 -0.122382 16 1 0 0.163223 -0.734774 -1.484432 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393273 0.000000 3 C 2.438337 1.393936 0.000000 4 C 3.275438 2.865945 2.197167 0.000000 5 C 2.866826 2.852322 2.864295 1.393415 0.000000 6 C 2.198359 2.864503 3.289614 2.438549 1.393894 7 H 1.086975 2.151610 3.414504 4.178406 3.496353 8 H 2.126264 1.091296 2.126593 3.410413 3.216988 9 H 3.411693 3.217514 3.394602 2.126413 1.091315 10 H 2.462528 3.314220 3.544437 2.744968 2.142849 11 H 2.649314 3.481885 4.179925 3.412377 2.149265 12 H 1.087050 2.139950 2.736353 3.499841 3.301042 13 H 3.412367 2.149492 1.087079 2.648729 3.482528 14 H 2.744289 2.142865 1.086888 2.460936 3.313287 15 H 3.498944 3.299335 2.466774 1.087039 2.140018 16 H 4.178979 3.496375 2.642462 1.086978 2.151726 6 7 8 9 10 6 C 0.000000 7 H 2.642616 0.000000 8 H 3.394231 2.453259 0.000000 9 H 2.126421 3.828665 3.211398 0.000000 10 H 1.086887 3.023993 4.078766 3.081348 0.000000 11 H 1.087068 2.647371 3.787662 2.446795 1.827072 12 H 2.469057 1.827405 3.080846 4.081387 2.228530 13 H 4.180521 4.293898 2.447565 3.789129 4.534057 14 H 3.543716 3.808436 3.081566 4.078429 3.460337 15 H 2.736496 4.493525 4.079529 3.080968 2.595920 16 H 3.414673 5.053246 3.828361 2.453556 3.808868 11 12 13 14 15 11 H 0.000000 12 H 3.054489 0.000000 13 H 5.034652 3.802488 0.000000 14 H 4.533025 2.595203 1.826856 0.000000 15 H 3.802791 3.378734 3.052574 2.225389 0.000000 16 H 4.293791 4.494705 2.647903 3.023367 1.827263 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 -1.081942 1.229731 0.189404 2 6 0 -1.425819 0.021462 -0.413128 3 6 0 -1.115771 -1.208254 0.165428 4 6 0 1.081160 -1.229840 0.189320 5 6 0 1.426180 -0.021471 -0.412686 6 6 0 1.116184 1.208342 0.165589 7 1 0 -1.298743 2.167135 -0.316349 8 1 0 -1.604689 0.034439 -1.489587 9 1 0 1.605974 -0.034263 -1.489012 10 1 0 1.140184 1.302000 1.248167 11 1 0 1.347777 2.125926 -0.369314 12 1 0 -1.088171 1.293072 1.274589 13 1 0 -1.348047 -2.126162 -0.368645 14 1 0 -1.139235 -1.301493 1.248055 15 1 0 1.085981 -1.293221 1.274499 16 1 0 1.299013 -2.167257 -0.315962 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4456976 3.5844940 2.2894901 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 225.3733514067 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\ql811\Desktop\COMPPHY\Cope Rearragement Tutorial\Optimisationchairboat\B3LYP OPTIMISATIONS\qloQSTt2trial2modifiedOPTFREQB3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000022 0.000011 -0.000819 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) = -234.543065507 A.U. after 9 cycles NFock= 9 Conv=0.29D-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 -0.000332041 0.000212958 0.000168649 2 6 0.000272569 -0.000162074 -0.000020325 3 6 -0.000304046 0.000037133 0.000054223 4 6 0.000126230 -0.000109245 -0.000320015 5 6 -0.000015787 0.000101976 0.000335161 6 6 0.000107893 -0.000021336 -0.000389063 7 1 -0.000074723 0.000004121 -0.000057625 8 1 -0.000032695 0.000003078 0.000272659 9 1 0.000225736 -0.000146517 -0.000030759 10 1 -0.000085518 -0.000041686 0.000039843 11 1 0.000119719 0.000031274 0.000068539 12 1 0.000062644 0.000110340 -0.000052780 13 1 0.000022942 -0.000085874 0.000039576 14 1 0.000013642 0.000089277 0.000013180 15 1 -0.000041643 -0.000097142 -0.000060554 16 1 -0.000064924 0.000073717 -0.000060709 ------------------------------------------------------------------- Cartesian Forces: Max 0.000389063 RMS 0.000148023 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000301900 RMS 0.000092676 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 9 10 11 12 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07777 0.00268 0.01298 0.01403 0.01998 Eigenvalues --- 0.02584 0.04015 0.04700 0.05144 0.05560 Eigenvalues --- 0.05973 0.06346 0.06489 0.06542 0.06872 Eigenvalues --- 0.07790 0.07926 0.08267 0.08535 0.08796 Eigenvalues --- 0.09142 0.09933 0.11877 0.14911 0.15041 Eigenvalues --- 0.15912 0.19287 0.26277 0.34345 0.34427 Eigenvalues --- 0.34439 0.34441 0.34447 0.34448 0.34460 Eigenvalues --- 0.34553 0.34600 0.36234 0.38548 0.39289 Eigenvalues --- 0.41100 0.448911000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 D17 D36 D35 1 0.65986 -0.51762 0.15088 -0.15034 -0.14451 D20 D39 D42 D4 A16 1 0.14336 -0.13297 -0.13036 0.11850 -0.11495 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04236 0.10989 -0.00006 -0.07777 2 R2 -0.52051 -0.51762 0.00015 0.00268 3 R3 0.00234 -0.00290 -0.00006 0.01298 4 R4 0.00147 -0.00229 -0.00002 0.01403 5 R5 -0.06324 -0.10908 0.00001 0.01998 6 R6 -0.00009 0.01647 -0.00014 0.02584 7 R7 0.43512 0.65986 0.00000 0.04015 8 R8 -0.00436 -0.00305 0.00006 0.04700 9 R9 -0.00349 -0.00063 -0.00004 0.05144 10 R10 -0.03337 -0.10907 0.00003 0.05560 11 R11 -0.00346 -0.00073 -0.00007 0.05973 12 R12 -0.00438 -0.00230 -0.00001 0.06346 13 R13 0.03855 0.10674 -0.00004 0.06489 14 R14 -0.00009 0.01945 0.00003 0.06542 15 R15 0.00176 0.00535 0.00000 0.06872 16 R16 0.00203 0.00548 -0.00001 0.07790 17 A1 0.11988 0.09784 0.00007 0.07926 18 A2 -0.05210 -0.02324 -0.00005 0.08267 19 A3 0.00477 -0.02512 -0.00006 0.08535 20 A4 0.03360 -0.02101 -0.00003 0.08796 21 A5 -0.03130 0.02909 0.00007 0.09142 22 A6 -0.01811 -0.00800 -0.00004 0.09933 23 A7 0.00613 -0.03719 0.00036 0.11877 24 A8 -0.01431 0.02209 0.00001 0.14911 25 A9 -0.00299 0.01068 0.00009 0.15041 26 A10 -0.06031 -0.09917 -0.00001 0.15912 27 A11 0.03745 0.03229 0.00002 0.19287 28 A12 0.01317 0.02905 0.00060 0.26277 29 A13 -0.03544 -0.05077 -0.00002 0.34345 30 A14 -0.03357 0.01603 -0.00001 0.34427 31 A15 0.01669 0.01111 0.00000 0.34439 32 A16 -0.01524 -0.11495 -0.00001 0.34441 33 A17 -0.06097 0.02032 0.00000 0.34447 34 A18 -0.04132 -0.04685 -0.00002 0.34448 35 A19 0.01322 0.03186 0.00002 0.34460 36 A20 0.02581 0.03212 0.00002 0.34553 37 A21 0.02071 0.01270 0.00000 0.34600 38 A22 -0.02280 -0.04173 -0.00039 0.36234 39 A23 -0.02400 0.01295 0.00004 0.38548 40 A24 0.00483 0.02844 -0.00001 0.39289 41 A25 0.16143 0.10816 0.00008 0.41100 42 A26 0.03374 0.04247 -0.00013 0.44891 43 A27 -0.04650 -0.01281 0.000001000.00000 44 A28 0.07677 -0.01934 0.000001000.00000 45 A29 0.05779 -0.02023 0.000001000.00000 46 A30 -0.22381 -0.03465 0.000001000.00000 47 D1 -0.02005 0.07622 0.000001000.00000 48 D2 0.01342 0.08612 0.000001000.00000 49 D3 0.08239 0.10860 0.000001000.00000 50 D4 0.11586 0.11850 0.000001000.00000 51 D5 -0.05541 -0.00797 0.000001000.00000 52 D6 -0.02194 0.00193 0.000001000.00000 53 D7 -0.01368 -0.00736 0.000001000.00000 54 D8 -0.12777 -0.01586 0.000001000.00000 55 D9 0.09957 0.01093 0.000001000.00000 56 D10 -0.02088 -0.01346 0.000001000.00000 57 D11 -0.13497 -0.02196 0.000001000.00000 58 D12 0.09237 0.00484 0.000001000.00000 59 D13 0.00124 -0.00968 0.000001000.00000 60 D14 -0.11285 -0.01819 0.000001000.00000 61 D15 0.11449 0.00861 0.000001000.00000 62 D16 0.11910 0.03229 0.000001000.00000 63 D17 0.18803 0.15088 0.000001000.00000 64 D18 0.04760 0.00179 0.000001000.00000 65 D19 0.08328 0.02477 0.000001000.00000 66 D20 0.15221 0.14336 0.000001000.00000 67 D21 0.01178 -0.00573 0.000001000.00000 68 D22 -0.00171 -0.01084 0.000001000.00000 69 D23 -0.00786 0.01012 0.000001000.00000 70 D24 -0.00582 0.02260 0.000001000.00000 71 D25 -0.00175 -0.04023 0.000001000.00000 72 D26 -0.00789 -0.01928 0.000001000.00000 73 D27 -0.00585 -0.00679 0.000001000.00000 74 D28 0.00333 -0.03059 0.000001000.00000 75 D29 -0.00282 -0.00963 0.000001000.00000 76 D30 -0.00078 0.00285 0.000001000.00000 77 D31 -0.17910 -0.01901 0.000001000.00000 78 D32 -0.05762 -0.02484 0.000001000.00000 79 D33 -0.10207 0.01442 0.000001000.00000 80 D34 0.01940 0.00859 0.000001000.00000 81 D35 -0.22910 -0.14451 0.000001000.00000 82 D36 -0.10762 -0.15034 0.000001000.00000 83 D37 0.10062 -0.08171 0.000001000.00000 84 D38 0.26196 0.02688 0.000001000.00000 85 D39 0.01446 -0.13297 0.000001000.00000 86 D40 -0.02681 -0.07910 0.000001000.00000 87 D41 0.13452 0.02949 0.000001000.00000 88 D42 -0.11298 -0.13036 0.000001000.00000 RFO step: Lambda0=4.150928493D-08 Lambda=-1.26067687D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00670760 RMS(Int)= 0.00001945 Iteration 2 RMS(Cart)= 0.00002386 RMS(Int)= 0.00000591 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000591 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63291 -0.00001 0.00000 0.00152 0.00152 2.63443 R2 4.15430 0.00030 0.00000 -0.01075 -0.01075 4.14355 R3 2.05408 0.00002 0.00000 0.00027 0.00027 2.05435 R4 2.05423 -0.00003 0.00000 -0.00011 -0.00011 2.05411 R5 2.63416 0.00004 0.00000 0.00071 0.00071 2.63487 R6 2.06225 -0.00013 0.00000 0.00003 0.00003 2.06228 R7 4.15204 0.00029 0.00000 -0.00699 -0.00699 4.14506 R8 2.05428 0.00002 0.00000 0.00019 0.00019 2.05447 R9 2.05392 -0.00002 0.00000 0.00004 0.00004 2.05396 R10 2.63317 0.00000 0.00000 0.00105 0.00105 2.63423 R11 2.05421 -0.00003 0.00000 -0.00007 -0.00007 2.05413 R12 2.05409 0.00002 0.00000 0.00028 0.00028 2.05437 R13 2.63408 -0.00002 0.00000 0.00089 0.00089 2.63497 R14 2.06229 -0.00014 0.00000 0.00003 0.00003 2.06232 R15 2.05392 -0.00002 0.00000 0.00006 0.00006 2.05398 R16 2.05426 0.00002 0.00000 0.00020 0.00020 2.05446 A1 1.80664 -0.00003 0.00000 0.00243 0.00241 1.80906 A2 2.09144 -0.00001 0.00000 -0.00148 -0.00149 2.08995 A3 2.07240 0.00004 0.00000 0.00016 0.00016 2.07256 A4 1.77500 0.00012 0.00000 0.00323 0.00325 1.77824 A5 1.58791 -0.00013 0.00000 -0.00062 -0.00061 1.58730 A6 1.99664 0.00000 0.00000 -0.00135 -0.00136 1.99529 A7 2.13017 0.00028 0.00000 -0.00013 -0.00014 2.13003 A8 2.04510 -0.00015 0.00000 -0.00019 -0.00018 2.04492 A9 2.04469 -0.00011 0.00000 -0.00016 -0.00015 2.04454 A10 1.80861 -0.00001 0.00000 0.00120 0.00118 1.80979 A11 2.08687 0.00001 0.00000 0.00035 0.00036 2.08723 A12 2.07636 -0.00001 0.00000 -0.00104 -0.00104 2.07532 A13 1.78308 0.00006 0.00000 -0.00150 -0.00149 1.78159 A14 1.58071 -0.00005 0.00000 0.00348 0.00349 1.58419 A15 1.99579 0.00000 0.00000 -0.00099 -0.00099 1.99480 A16 1.80736 -0.00003 0.00000 0.00161 0.00159 1.80895 A17 1.58666 -0.00007 0.00000 0.00097 0.00097 1.58763 A18 1.77605 0.00010 0.00000 0.00182 0.00183 1.77788 A19 2.07232 0.00002 0.00000 0.00054 0.00054 2.07286 A20 2.09142 -0.00001 0.00000 -0.00151 -0.00151 2.08991 A21 1.99641 0.00000 0.00000 -0.00130 -0.00131 1.99511 A22 2.13036 0.00028 0.00000 -0.00015 -0.00016 2.13020 A23 2.04511 -0.00015 0.00000 -0.00048 -0.00047 2.04464 A24 2.04446 -0.00010 0.00000 0.00009 0.00009 2.04455 A25 1.80848 -0.00001 0.00000 0.00179 0.00177 1.81025 A26 1.58125 -0.00010 0.00000 0.00251 0.00251 1.58376 A27 1.78251 0.00006 0.00000 -0.00001 -0.00001 1.78251 A28 2.07640 0.00002 0.00000 -0.00166 -0.00166 2.07474 A29 2.08657 0.00002 0.00000 0.00057 0.00057 2.08714 A30 1.99618 -0.00002 0.00000 -0.00123 -0.00124 1.99494 D1 1.13152 -0.00016 0.00000 -0.00834 -0.00834 1.12318 D2 -1.62470 -0.00019 0.00000 -0.00693 -0.00693 -1.63162 D3 3.09018 -0.00004 0.00000 -0.00327 -0.00328 3.08691 D4 0.33397 -0.00007 0.00000 -0.00186 -0.00186 0.33210 D5 -0.59172 0.00001 0.00000 -0.00910 -0.00910 -0.60082 D6 2.93525 -0.00002 0.00000 -0.00769 -0.00768 2.92756 D7 -0.02571 0.00005 0.00000 0.01042 0.01043 -0.01528 D8 -2.12115 0.00006 0.00000 0.01116 0.01116 -2.10999 D9 2.15298 0.00009 0.00000 0.01182 0.01182 2.16481 D10 -2.20572 0.00003 0.00000 0.00963 0.00963 -2.19609 D11 1.98203 0.00004 0.00000 0.01037 0.01037 1.99239 D12 -0.02703 0.00007 0.00000 0.01103 0.01103 -0.01600 D13 2.06720 0.00005 0.00000 0.01079 0.01079 2.07799 D14 -0.02824 0.00006 0.00000 0.01153 0.01153 -0.01672 D15 -2.03730 0.00009 0.00000 0.01219 0.01219 -2.02511 D16 -1.10769 0.00010 0.00000 -0.00111 -0.00110 -1.10879 D17 -3.07563 0.00002 0.00000 -0.00026 -0.00026 -3.07589 D18 0.60947 0.00003 0.00000 0.00340 0.00340 0.61287 D19 1.64861 0.00012 0.00000 -0.00252 -0.00252 1.64609 D20 -0.31933 0.00005 0.00000 -0.00168 -0.00168 -0.32101 D21 -2.91742 0.00005 0.00000 0.00199 0.00198 -2.91544 D22 -0.02511 0.00004 0.00000 0.01024 0.01024 -0.01487 D23 2.06746 0.00004 0.00000 0.01133 0.01133 2.07880 D24 -2.20586 0.00003 0.00000 0.01044 0.01043 -2.19543 D25 2.15422 0.00008 0.00000 0.01048 0.01048 2.16470 D26 -2.03639 0.00007 0.00000 0.01158 0.01158 -2.02482 D27 -0.02654 0.00006 0.00000 0.01068 0.01068 -0.01586 D28 -2.12038 0.00007 0.00000 0.01014 0.01014 -2.11024 D29 -0.02780 0.00006 0.00000 0.01123 0.01123 -0.01657 D30 1.98205 0.00006 0.00000 0.01034 0.01033 1.99239 D31 1.13079 -0.00014 0.00000 -0.00829 -0.00829 1.12249 D32 -1.62526 -0.00018 0.00000 -0.00672 -0.00672 -1.63199 D33 -0.59137 -0.00004 0.00000 -0.01057 -0.01057 -0.60195 D34 2.93576 -0.00009 0.00000 -0.00900 -0.00900 2.92676 D35 3.09128 -0.00005 0.00000 -0.00559 -0.00560 3.08568 D36 0.33523 -0.00009 0.00000 -0.00403 -0.00403 0.33119 D37 -1.10653 0.00008 0.00000 -0.00186 -0.00185 -1.10839 D38 0.61120 -0.00004 0.00000 0.00164 0.00164 0.61284 D39 -3.07352 -0.00001 0.00000 -0.00341 -0.00340 -3.07692 D40 1.64965 0.00011 0.00000 -0.00354 -0.00354 1.64611 D41 -2.91580 -0.00001 0.00000 -0.00004 -0.00005 -2.91585 D42 -0.31734 0.00002 0.00000 -0.00509 -0.00509 -0.32242 Item Value Threshold Converged? Maximum Force 0.000302 0.000450 YES RMS Force 0.000093 0.000300 YES Maximum Displacement 0.020423 0.001800 NO RMS Displacement 0.006704 0.001200 NO Predicted change in Energy=-6.314626D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.175461 2.636603 0.984457 2 6 0 -0.899958 1.809191 0.664583 3 6 0 -0.796602 0.418934 0.689324 4 6 0 0.689041 -0.019022 -0.863857 5 6 0 1.017242 1.238135 -1.368832 6 6 0 1.642871 2.209057 -0.587711 7 1 0 0.068648 3.715438 0.903649 8 1 0 -1.693702 2.238594 0.050951 9 1 0 0.463390 1.583601 -2.243422 10 1 0 2.370075 1.895335 0.156700 11 1 0 1.826130 3.196580 -1.003834 12 1 0 0.874955 2.312123 1.750595 13 1 0 -1.641561 -0.187895 0.373474 14 1 0 -0.167751 -0.047840 1.443011 15 1 0 1.348052 -0.476467 -0.130361 16 1 0 0.154940 -0.729190 -1.490153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394079 0.000000 3 C 2.439276 1.394313 0.000000 4 C 3.276030 2.864159 2.193470 0.000000 5 C 2.863962 2.852462 2.863063 1.393973 0.000000 6 C 2.192670 2.862536 3.284264 2.439341 1.394364 7 H 1.087118 2.151541 3.414899 4.177937 3.492997 8 H 2.126879 1.091311 2.126845 3.407516 3.219615 9 H 3.407480 3.219643 3.397798 2.126622 1.091333 10 H 2.459876 3.310360 3.534303 2.744481 2.142269 11 H 2.644160 3.484253 4.178616 3.413600 2.150124 12 H 1.086990 2.140719 2.739446 3.507729 3.302199 13 H 3.413599 2.150133 1.087179 2.644090 3.484025 14 H 2.744868 2.142578 1.086911 2.461009 3.311254 15 H 3.508418 3.302986 2.464380 1.087000 2.140819 16 H 4.177640 3.492717 2.640784 1.087128 2.151430 6 7 8 9 10 6 C 0.000000 7 H 2.640363 0.000000 8 H 3.397276 2.452354 0.000000 9 H 2.126911 3.821597 3.216553 0.000000 10 H 1.086920 3.027751 4.079619 3.081106 0.000000 11 H 1.087173 2.645079 3.797305 2.448539 1.826460 12 H 2.463329 1.826676 3.080940 4.080723 2.224769 13 H 4.178128 4.294405 2.448385 3.796995 4.525491 14 H 3.534935 3.809076 3.081255 4.080408 3.445444 15 H 2.740096 4.503124 4.081262 3.080834 2.598534 16 H 3.414913 5.049005 3.821023 2.451848 3.808816 11 12 13 14 15 11 H 0.000000 12 H 3.045304 0.000000 13 H 5.037513 3.805181 0.000000 14 H 4.526464 2.598320 1.826374 0.000000 15 H 3.805626 3.396771 3.045474 2.226406 0.000000 16 H 4.294305 4.502271 2.644527 3.028501 1.826587 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 -1.086411 1.225764 0.184247 2 6 0 -1.426106 0.012474 -0.412403 3 6 0 -1.106682 -1.213387 0.170129 4 6 0 1.086708 -1.225751 0.184233 5 6 0 1.426247 -0.012421 -0.412177 6 6 0 1.106178 1.213472 0.170054 7 1 0 -1.308400 2.159097 -0.327061 8 1 0 -1.607984 0.020050 -1.488425 9 1 0 1.608318 -0.020157 -1.488187 10 1 0 1.127775 1.301670 1.253175 11 1 0 1.336383 2.135155 -0.358576 12 1 0 -1.096931 1.296025 1.268912 13 1 0 -1.335965 -2.135102 -0.358860 14 1 0 -1.128707 -1.302053 1.253194 15 1 0 1.097637 -1.296642 1.268864 16 1 0 1.308269 -2.158946 -0.327534 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4439287 3.5914036 2.2911883 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 225.4152703040 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\ql811\Desktop\COMPPHY\Cope Rearragement Tutorial\Optimisationchairboat\B3LYP OPTIMISATIONS\qloQSTt2trial2modifiedOPTFREQB3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.000020 -0.000041 -0.002741 Ang= -0.31 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) = -234.543071770 A.U. after 10 cycles NFock= 10 Conv=0.63D-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 -0.000589343 0.000028850 0.000199276 2 6 0.000421495 -0.000259084 0.000036046 3 6 -0.000498704 0.000373386 0.000214648 4 6 0.000346486 0.000094861 -0.000579559 5 6 -0.000046056 -0.000041453 0.000432846 6 6 0.000164088 -0.000192209 -0.000544773 7 1 -0.000074994 -0.000047715 -0.000068637 8 1 0.000047328 -0.000012472 0.000170519 9 1 0.000157181 -0.000083453 0.000043276 10 1 -0.000071792 -0.000039052 0.000068342 11 1 0.000020551 -0.000029696 0.000019831 12 1 0.000061370 0.000026634 -0.000025517 13 1 0.000009397 0.000019263 0.000056559 14 1 0.000140356 0.000056627 -0.000064935 15 1 -0.000077168 -0.000003024 0.000087417 16 1 -0.000010194 0.000108539 -0.000045341 ------------------------------------------------------------------- Cartesian Forces: Max 0.000589343 RMS 0.000215979 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000380130 RMS 0.000112008 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 9 10 11 12 13 14 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07726 0.00261 0.00854 0.01403 0.01979 Eigenvalues --- 0.02067 0.04018 0.04675 0.05140 0.05549 Eigenvalues --- 0.05791 0.06323 0.06449 0.06574 0.06879 Eigenvalues --- 0.07774 0.07790 0.08231 0.08476 0.08780 Eigenvalues --- 0.09029 0.09929 0.10195 0.14903 0.14993 Eigenvalues --- 0.15938 0.19305 0.24164 0.34344 0.34426 Eigenvalues --- 0.34439 0.34441 0.34447 0.34448 0.34462 Eigenvalues --- 0.34555 0.34600 0.35472 0.38545 0.39277 Eigenvalues --- 0.41044 0.445011000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 D17 D35 D36 1 0.63154 -0.54674 0.15369 -0.14247 -0.13914 D20 D42 D39 D4 R1 1 0.13721 -0.13386 -0.12752 0.12747 0.11266 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04227 0.11266 -0.00005 -0.07726 2 R2 -0.52069 -0.54674 0.00016 0.00261 3 R3 0.00237 -0.00250 0.00046 0.00854 4 R4 0.00146 -0.00201 0.00001 0.01403 5 R5 -0.06319 -0.10679 -0.00001 0.01979 6 R6 -0.00009 0.01783 0.00000 0.02067 7 R7 0.43459 0.63154 0.00000 0.04018 8 R8 -0.00434 -0.00277 -0.00006 0.04675 9 R9 -0.00347 -0.00058 -0.00002 0.05140 10 R10 -0.03319 -0.10668 0.00003 0.05549 11 R11 -0.00346 -0.00059 -0.00013 0.05791 12 R12 -0.00435 -0.00196 0.00003 0.06323 13 R13 0.03860 0.10958 -0.00005 0.06449 14 R14 -0.00008 0.02089 -0.00003 0.06574 15 R15 0.00177 0.00549 0.00005 0.06879 16 R16 0.00206 0.00565 0.00008 0.07774 17 A1 0.11962 0.10050 -0.00003 0.07790 18 A2 -0.05253 -0.02446 -0.00005 0.08231 19 A3 0.00456 -0.02816 -0.00004 0.08476 20 A4 0.03393 -0.02155 -0.00003 0.08780 21 A5 -0.03103 0.03944 0.00010 0.09029 22 A6 -0.01831 -0.01078 -0.00007 0.09929 23 A7 0.00567 -0.04345 -0.00035 0.10195 24 A8 -0.01407 0.02366 0.00001 0.14903 25 A9 -0.00279 0.01212 0.00004 0.14993 26 A10 -0.06033 -0.09639 0.00001 0.15938 27 A11 0.03757 0.03162 0.00000 0.19305 28 A12 0.01327 0.02812 0.00032 0.24164 29 A13 -0.03555 -0.05098 0.00002 0.34344 30 A14 -0.03307 0.02118 0.00000 0.34426 31 A15 0.01674 0.00911 0.00001 0.34439 32 A16 -0.01531 -0.11178 0.00001 0.34441 33 A17 -0.06065 0.02568 -0.00001 0.34447 34 A18 -0.04111 -0.04646 0.00003 0.34448 35 A19 0.01345 0.02926 -0.00006 0.34462 36 A20 0.02579 0.03262 -0.00004 0.34555 37 A21 0.02079 0.01072 0.00000 0.34600 38 A22 -0.02248 -0.04713 -0.00022 0.35472 39 A23 -0.02444 0.01460 -0.00005 0.38545 40 A24 0.00473 0.02896 -0.00009 0.39277 41 A25 0.16145 0.11139 0.00015 0.41044 42 A26 0.03411 0.05212 -0.00070 0.44501 43 A27 -0.04694 -0.01425 0.000001000.00000 44 A28 0.07654 -0.02166 0.000001000.00000 45 A29 0.05773 -0.02279 0.000001000.00000 46 A30 -0.22436 -0.03626 0.000001000.00000 47 D1 -0.02025 0.07557 0.000001000.00000 48 D2 0.01314 0.09447 0.000001000.00000 49 D3 0.08214 0.10857 0.000001000.00000 50 D4 0.11553 0.12747 0.000001000.00000 51 D5 -0.05579 -0.02151 0.000001000.00000 52 D6 -0.02241 -0.00261 0.000001000.00000 53 D7 -0.01229 -0.01044 0.000001000.00000 54 D8 -0.12705 -0.02037 0.000001000.00000 55 D9 0.10097 0.00591 0.000001000.00000 56 D10 -0.01984 -0.01651 0.000001000.00000 57 D11 -0.13460 -0.02643 0.000001000.00000 58 D12 0.09342 -0.00015 0.000001000.00000 59 D13 0.00247 -0.01237 0.000001000.00000 60 D14 -0.11228 -0.02229 0.000001000.00000 61 D15 0.11574 0.00399 0.000001000.00000 62 D16 0.11846 0.03644 0.000001000.00000 63 D17 0.18750 0.15369 0.000001000.00000 64 D18 0.04758 0.01351 0.000001000.00000 65 D19 0.08272 0.01996 0.000001000.00000 66 D20 0.15176 0.13721 0.000001000.00000 67 D21 0.01185 -0.00297 0.000001000.00000 68 D22 -0.00098 -0.01492 0.000001000.00000 69 D23 -0.00700 0.00518 0.000001000.00000 70 D24 -0.00498 0.01693 0.000001000.00000 71 D25 -0.00091 -0.04390 0.000001000.00000 72 D26 -0.00693 -0.02380 0.000001000.00000 73 D27 -0.00490 -0.01205 0.000001000.00000 74 D28 0.00421 -0.03524 0.000001000.00000 75 D29 -0.00181 -0.01514 0.000001000.00000 76 D30 0.00022 -0.00339 0.000001000.00000 77 D31 -0.17942 -0.02008 0.000001000.00000 78 D32 -0.05787 -0.01675 0.000001000.00000 79 D33 -0.10274 0.00605 0.000001000.00000 80 D34 0.01880 0.00938 0.000001000.00000 81 D35 -0.22915 -0.14247 0.000001000.00000 82 D36 -0.10760 -0.13914 0.000001000.00000 83 D37 0.10036 -0.07685 0.000001000.00000 84 D38 0.26223 0.04421 0.000001000.00000 85 D39 0.01424 -0.12752 0.000001000.00000 86 D40 -0.02728 -0.08319 0.000001000.00000 87 D41 0.13459 0.03787 0.000001000.00000 88 D42 -0.11340 -0.13386 0.000001000.00000 RFO step: Lambda0=2.632125685D-08 Lambda=-3.86228741D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00915172 RMS(Int)= 0.00004092 Iteration 2 RMS(Cart)= 0.00004539 RMS(Int)= 0.00001176 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001176 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63443 -0.00036 0.00000 -0.00205 -0.00205 2.63237 R2 4.14355 0.00035 0.00000 0.02223 0.02223 4.16578 R3 2.05435 -0.00003 0.00000 -0.00039 -0.00039 2.05397 R4 2.05411 0.00001 0.00000 -0.00031 -0.00031 2.05380 R5 2.63487 -0.00037 0.00000 -0.00253 -0.00252 2.63235 R6 2.06228 -0.00014 0.00000 -0.00048 -0.00048 2.06180 R7 4.14506 0.00038 0.00000 0.02587 0.02587 4.17093 R8 2.05447 -0.00003 0.00000 -0.00040 -0.00040 2.05407 R9 2.05396 0.00001 0.00000 -0.00005 -0.00005 2.05391 R10 2.63423 -0.00036 0.00000 -0.00197 -0.00197 2.63225 R11 2.05413 0.00001 0.00000 -0.00020 -0.00020 2.05394 R12 2.05437 -0.00004 0.00000 -0.00039 -0.00039 2.05399 R13 2.63497 -0.00030 0.00000 -0.00242 -0.00241 2.63256 R14 2.06232 -0.00014 0.00000 -0.00048 -0.00048 2.06184 R15 2.05398 0.00001 0.00000 -0.00015 -0.00015 2.05383 R16 2.05446 -0.00003 0.00000 -0.00033 -0.00033 2.05413 A1 1.80906 0.00000 0.00000 -0.00166 -0.00169 1.80736 A2 2.08995 -0.00004 0.00000 0.00032 0.00032 2.09027 A3 2.07256 0.00002 0.00000 0.00242 0.00239 2.07495 A4 1.77824 0.00008 0.00000 0.00061 0.00062 1.77886 A5 1.58730 -0.00011 0.00000 -0.00816 -0.00815 1.57915 A6 1.99529 0.00003 0.00000 0.00203 0.00201 1.99730 A7 2.13003 0.00019 0.00000 0.00280 0.00277 2.13280 A8 2.04492 -0.00010 0.00000 0.00043 0.00041 2.04533 A9 2.04454 -0.00007 0.00000 0.00020 0.00020 2.04474 A10 1.80979 0.00000 0.00000 -0.00326 -0.00327 1.80652 A11 2.08723 -0.00002 0.00000 0.00211 0.00209 2.08932 A12 2.07532 0.00001 0.00000 0.00049 0.00048 2.07580 A13 1.78159 0.00008 0.00000 -0.00310 -0.00308 1.77851 A14 1.58419 -0.00013 0.00000 -0.00311 -0.00312 1.58107 A15 1.99480 0.00004 0.00000 0.00237 0.00235 1.99716 A16 1.80895 -0.00001 0.00000 -0.00304 -0.00307 1.80588 A17 1.58763 -0.00013 0.00000 -0.00483 -0.00481 1.58282 A18 1.77788 0.00009 0.00000 -0.00170 -0.00170 1.77618 A19 2.07286 0.00003 0.00000 0.00307 0.00304 2.07590 A20 2.08991 -0.00004 0.00000 -0.00028 -0.00028 2.08963 A21 1.99511 0.00004 0.00000 0.00234 0.00232 1.99743 A22 2.13020 0.00017 0.00000 0.00315 0.00313 2.13333 A23 2.04464 -0.00008 0.00000 0.00015 0.00014 2.04477 A24 2.04455 -0.00007 0.00000 0.00035 0.00034 2.04488 A25 1.81025 -0.00001 0.00000 -0.00322 -0.00323 1.80702 A26 1.58376 -0.00010 0.00000 -0.00545 -0.00546 1.57830 A27 1.78251 0.00006 0.00000 -0.00129 -0.00127 1.78123 A28 2.07474 0.00003 0.00000 0.00120 0.00118 2.07592 A29 2.08714 -0.00002 0.00000 0.00250 0.00249 2.08963 A30 1.99494 0.00002 0.00000 0.00144 0.00142 1.99636 D1 1.12318 -0.00011 0.00000 -0.00186 -0.00186 1.12132 D2 -1.63162 -0.00013 0.00000 -0.01186 -0.01185 -1.64348 D3 3.08691 -0.00003 0.00000 -0.00213 -0.00214 3.08477 D4 0.33210 -0.00005 0.00000 -0.01213 -0.01214 0.31997 D5 -0.60082 0.00000 0.00000 0.00802 0.00803 -0.59279 D6 2.92756 -0.00001 0.00000 -0.00198 -0.00196 2.92560 D7 -0.01528 0.00004 0.00000 0.01274 0.01275 -0.00253 D8 -2.10999 0.00004 0.00000 0.01357 0.01357 -2.09642 D9 2.16481 0.00004 0.00000 0.01356 0.01356 2.17837 D10 -2.19609 0.00004 0.00000 0.01283 0.01284 -2.18325 D11 1.99239 0.00004 0.00000 0.01365 0.01365 2.00605 D12 -0.01600 0.00004 0.00000 0.01365 0.01365 -0.00235 D13 2.07799 0.00003 0.00000 0.01263 0.01264 2.09063 D14 -0.01672 0.00003 0.00000 0.01346 0.01346 -0.00326 D15 -2.02511 0.00003 0.00000 0.01345 0.01346 -2.01165 D16 -1.10879 0.00008 0.00000 -0.00981 -0.00979 -1.11859 D17 -3.07589 -0.00001 0.00000 -0.00464 -0.00463 -3.08052 D18 0.61287 -0.00007 0.00000 -0.01529 -0.01529 0.59758 D19 1.64609 0.00009 0.00000 0.00023 0.00024 1.64633 D20 -0.32101 0.00000 0.00000 0.00540 0.00541 -0.31560 D21 -2.91544 -0.00005 0.00000 -0.00525 -0.00525 -2.92069 D22 -0.01487 0.00002 0.00000 0.01264 0.01265 -0.00222 D23 2.07880 0.00001 0.00000 0.01395 0.01396 2.09275 D24 -2.19543 0.00003 0.00000 0.01500 0.01501 -2.18042 D25 2.16470 0.00003 0.00000 0.01221 0.01222 2.17692 D26 -2.02482 0.00002 0.00000 0.01352 0.01353 -2.01129 D27 -0.01586 0.00004 0.00000 0.01457 0.01458 -0.00128 D28 -2.11024 0.00005 0.00000 0.01354 0.01354 -2.09670 D29 -0.01657 0.00004 0.00000 0.01485 0.01485 -0.00172 D30 1.99239 0.00006 0.00000 0.01590 0.01590 2.00829 D31 1.12249 -0.00011 0.00000 -0.00134 -0.00134 1.12115 D32 -1.63199 -0.00013 0.00000 -0.01201 -0.01201 -1.64400 D33 -0.60195 0.00005 0.00000 0.00518 0.00520 -0.59675 D34 2.92676 0.00003 0.00000 -0.00548 -0.00547 2.92129 D35 3.08568 -0.00002 0.00000 -0.00581 -0.00581 3.07986 D36 0.33119 -0.00004 0.00000 -0.01647 -0.01648 0.31472 D37 -1.10839 0.00007 0.00000 -0.01103 -0.01101 -1.11940 D38 0.61284 -0.00004 0.00000 -0.01903 -0.01903 0.59381 D39 -3.07692 0.00001 0.00000 -0.00835 -0.00834 -3.08526 D40 1.64611 0.00009 0.00000 -0.00040 -0.00039 1.64572 D41 -2.91585 -0.00002 0.00000 -0.00840 -0.00840 -2.92425 D42 -0.32242 0.00003 0.00000 0.00227 0.00228 -0.32014 Item Value Threshold Converged? Maximum Force 0.000380 0.000450 YES RMS Force 0.000112 0.000300 YES Maximum Displacement 0.027175 0.001800 NO RMS Displacement 0.009161 0.001200 NO Predicted change in Energy=-1.943946D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.167547 2.641649 0.984890 2 6 0 -0.902081 1.808098 0.666271 3 6 0 -0.796126 0.419517 0.697984 4 6 0 0.690192 -0.020056 -0.873383 5 6 0 1.019596 1.239052 -1.369757 6 6 0 1.649390 2.204582 -0.587574 7 1 0 0.056975 3.719256 0.895918 8 1 0 -1.700411 2.232770 0.055757 9 1 0 0.471149 1.588006 -2.246052 10 1 0 2.366140 1.886325 0.164892 11 1 0 1.840511 3.191887 -1.000204 12 1 0 0.871466 2.323506 1.749398 13 1 0 -1.638939 -0.192305 0.386799 14 1 0 -0.157705 -0.042181 1.446697 15 1 0 1.345754 -0.484929 -0.141621 16 1 0 0.147777 -0.722001 -1.501444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392993 0.000000 3 C 2.439027 1.392979 0.000000 4 C 3.288010 2.871936 2.207161 0.000000 5 C 2.870127 2.856933 2.871244 1.392928 0.000000 6 C 2.204434 2.870424 3.289326 2.439418 1.393090 7 H 1.086913 2.150592 3.413976 4.184954 3.494472 8 H 2.125968 1.091056 2.125576 3.413723 3.227693 9 H 3.411938 3.227356 3.411554 2.125573 1.091080 10 H 2.465101 3.307381 3.526421 2.742464 2.141796 11 H 2.653709 3.494828 4.185897 3.414073 2.150357 12 H 1.086825 2.141093 2.740713 3.521948 3.305618 13 H 3.413561 2.150042 1.086967 2.653785 3.493148 14 H 2.742626 2.141657 1.086884 2.470260 3.310590 15 H 3.526002 3.311106 2.471965 1.086897 2.141683 16 H 4.182868 3.493221 2.651697 1.086923 2.150149 6 7 8 9 10 6 C 0.000000 7 H 2.651561 0.000000 8 H 3.411134 2.450289 0.000000 9 H 2.125786 3.819128 3.229507 0.000000 10 H 1.086841 3.037480 4.082741 3.081012 0.000000 11 H 1.086997 2.656012 3.817471 2.449433 1.827082 12 H 2.465917 1.827550 3.080780 4.082258 2.221674 13 H 4.184206 4.293674 2.448337 3.814955 4.517810 14 H 3.528710 3.807604 3.080593 4.085261 3.425194 15 H 2.743089 4.518031 4.087048 3.080685 2.599612 16 H 3.413926 5.047806 3.817242 2.448498 3.808041 11 12 13 14 15 11 H 0.000000 12 H 3.041947 0.000000 13 H 5.048079 3.806326 0.000000 14 H 4.520994 2.597556 1.827560 0.000000 15 H 3.808008 3.418802 3.045201 2.231405 0.000000 16 H 4.293612 4.512960 2.652996 3.040889 1.827696 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 -1.099913 1.221104 0.178100 2 6 0 -1.428648 0.002834 -0.411968 3 6 0 -1.105744 -1.217915 0.176162 4 6 0 1.101413 -1.221266 0.178274 5 6 0 1.428280 -0.002674 -0.412014 6 6 0 1.104518 1.218149 0.175749 7 1 0 -1.323738 2.149680 -0.340581 8 1 0 -1.615145 0.003801 -1.486966 9 1 0 1.614352 -0.004117 -1.487110 10 1 0 1.113941 1.299016 1.259537 11 1 0 1.332265 2.144504 -0.345367 12 1 0 -1.107732 1.298463 1.262139 13 1 0 -1.330812 -2.143984 -0.346558 14 1 0 -1.118076 -1.299071 1.259941 15 1 0 1.113327 -1.300595 1.262207 16 1 0 1.322177 -2.149096 -0.343065 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4448706 3.5683281 2.2816722 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 225.1915598722 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\ql811\Desktop\COMPPHY\Cope Rearragement Tutorial\Optimisationchairboat\B3LYP OPTIMISATIONS\qloQSTt2trial2modifiedOPTFREQB3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.000024 -0.000068 -0.002854 Ang= -0.33 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) = -234.543090508 A.U. after 11 cycles NFock= 11 Conv=0.66D-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 0.000251275 0.000231086 0.000040819 2 6 -0.000117248 -0.000105969 -0.000104925 3 6 -0.000104109 -0.000182327 0.000086736 4 6 -0.000121622 -0.000162399 -0.000073228 5 6 -0.000054648 -0.000073691 -0.000091964 6 6 0.000211925 0.000221946 0.000163606 7 1 -0.000029463 0.000044150 0.000015298 8 1 -0.000009298 0.000054854 -0.000024487 9 1 -0.000021578 0.000032476 -0.000006771 10 1 0.000070946 -0.000056590 -0.000084544 11 1 -0.000070969 0.000029681 0.000008809 12 1 -0.000037154 0.000067725 0.000080976 13 1 -0.000020492 -0.000031841 0.000052338 14 1 0.000084703 -0.000032100 -0.000109435 15 1 -0.000141724 0.000036919 0.000119826 16 1 0.000109454 -0.000073921 -0.000073054 ------------------------------------------------------------------- Cartesian Forces: Max 0.000251275 RMS 0.000103611 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000360307 RMS 0.000079496 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 9 10 11 12 13 14 15 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07667 0.00244 0.00846 0.01426 0.01891 Eigenvalues --- 0.02015 0.03989 0.04681 0.04902 0.05234 Eigenvalues --- 0.06012 0.06338 0.06415 0.06584 0.06833 Eigenvalues --- 0.07458 0.07786 0.08145 0.08370 0.08723 Eigenvalues --- 0.08842 0.09339 0.09925 0.14960 0.15001 Eigenvalues --- 0.15887 0.19291 0.22606 0.34345 0.34427 Eigenvalues --- 0.34439 0.34441 0.34447 0.34448 0.34462 Eigenvalues --- 0.34555 0.34600 0.35078 0.38560 0.39277 Eigenvalues --- 0.41019 0.442591000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 D17 D35 D42 1 0.61291 -0.56535 0.15739 -0.14686 -0.13660 D36 D20 D4 D39 A25 1 -0.13652 0.13269 0.13157 -0.12346 0.11368 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04185 0.11322 -0.00006 -0.07667 2 R2 -0.51952 -0.56535 0.00001 0.00244 3 R3 0.00233 -0.00230 0.00003 0.00846 4 R4 0.00143 -0.00196 0.00001 0.01426 5 R5 -0.06343 -0.10662 0.00001 0.01891 6 R6 -0.00013 0.01754 0.00000 0.02015 7 R7 0.43699 0.61291 0.00005 0.03989 8 R8 -0.00438 -0.00270 -0.00021 0.04681 9 R9 -0.00349 -0.00065 0.00001 0.04902 10 R10 -0.03370 -0.10630 0.00016 0.05234 11 R11 -0.00349 -0.00066 -0.00003 0.06012 12 R12 -0.00439 -0.00188 -0.00003 0.06338 13 R13 0.03851 0.11008 0.00006 0.06415 14 R14 -0.00013 0.02057 0.00005 0.06584 15 R15 0.00175 0.00551 0.00012 0.06833 16 R16 0.00202 0.00569 0.00002 0.07458 17 A1 0.12021 0.10363 0.00000 0.07786 18 A2 -0.05201 -0.02529 -0.00009 0.08145 19 A3 0.00511 -0.02892 0.00000 0.08370 20 A4 0.03360 -0.02045 0.00001 0.08723 21 A5 -0.03199 0.04339 0.00004 0.08842 22 A6 -0.01780 -0.01229 -0.00014 0.09339 23 A7 0.00508 -0.04586 0.00011 0.09925 24 A8 -0.01367 0.02363 0.00000 0.14960 25 A9 -0.00211 0.01209 0.00005 0.15001 26 A10 -0.06031 -0.09396 0.00003 0.15887 27 A11 0.03737 0.03147 0.00005 0.19291 28 A12 0.01276 0.02648 0.00025 0.22606 29 A13 -0.03580 -0.05298 0.00000 0.34345 30 A14 -0.03364 0.02380 -0.00001 0.34427 31 A15 0.01656 0.00796 -0.00002 0.34439 32 A16 -0.01572 -0.10925 0.00000 0.34441 33 A17 -0.06108 0.02730 -0.00001 0.34447 34 A18 -0.04120 -0.04637 0.00001 0.34448 35 A19 0.01347 0.02759 0.00005 0.34462 36 A20 0.02542 0.03176 0.00002 0.34555 37 A21 0.02049 0.00954 0.00001 0.34600 38 A22 -0.02108 -0.04839 0.00003 0.35078 39 A23 -0.02377 0.01443 0.00014 0.38560 40 A24 0.00422 0.02827 -0.00006 0.39277 41 A25 0.16127 0.11368 0.00003 0.41019 42 A26 0.03354 0.05731 0.00056 0.44259 43 A27 -0.04623 -0.01737 0.000001000.00000 44 A28 0.07760 -0.02152 0.000001000.00000 45 A29 0.05775 -0.02315 0.000001000.00000 46 A30 -0.22363 -0.03663 0.000001000.00000 47 D1 -0.02063 0.06829 0.000001000.00000 48 D2 0.01210 0.09534 0.000001000.00000 49 D3 0.08205 0.10451 0.000001000.00000 50 D4 0.11479 0.13157 0.000001000.00000 51 D5 -0.05550 -0.03524 0.000001000.00000 52 D6 -0.02277 -0.00819 0.000001000.00000 53 D7 -0.01068 -0.00466 0.000001000.00000 54 D8 -0.12457 -0.01524 0.000001000.00000 55 D9 0.10236 0.01059 0.000001000.00000 56 D10 -0.01883 -0.01162 0.000001000.00000 57 D11 -0.13271 -0.02219 0.000001000.00000 58 D12 0.09422 0.00364 0.000001000.00000 59 D13 0.00342 -0.00706 0.000001000.00000 60 D14 -0.11046 -0.01763 0.000001000.00000 61 D15 0.11646 0.00820 0.000001000.00000 62 D16 0.11824 0.03927 0.000001000.00000 63 D17 0.18781 0.15739 0.000001000.00000 64 D18 0.04661 0.02031 0.000001000.00000 65 D19 0.08317 0.01458 0.000001000.00000 66 D20 0.15274 0.13269 0.000001000.00000 67 D21 0.01154 -0.00439 0.000001000.00000 68 D22 -0.00018 -0.01103 0.000001000.00000 69 D23 -0.00589 0.00875 0.000001000.00000 70 D24 -0.00383 0.01984 0.000001000.00000 71 D25 0.00009 -0.03915 0.000001000.00000 72 D26 -0.00563 -0.01937 0.000001000.00000 73 D27 -0.00356 -0.00829 0.000001000.00000 74 D28 0.00517 -0.03115 0.000001000.00000 75 D29 -0.00054 -0.01137 0.000001000.00000 76 D30 0.00152 -0.00029 0.000001000.00000 77 D31 -0.18015 -0.02633 0.000001000.00000 78 D32 -0.05905 -0.01599 0.000001000.00000 79 D33 -0.10262 -0.00275 0.000001000.00000 80 D34 0.01848 0.00759 0.000001000.00000 81 D35 -0.23047 -0.14686 0.000001000.00000 82 D36 -0.10938 -0.13652 0.000001000.00000 83 D37 0.10023 -0.07507 0.000001000.00000 84 D38 0.26073 0.05347 0.000001000.00000 85 D39 0.01348 -0.12346 0.000001000.00000 86 D40 -0.02655 -0.08821 0.000001000.00000 87 D41 0.13395 0.04032 0.000001000.00000 88 D42 -0.11331 -0.13660 0.000001000.00000 RFO step: Lambda0=4.849750530D-08 Lambda=-3.55557746D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00094903 RMS(Int)= 0.00000078 Iteration 2 RMS(Cart)= 0.00000071 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63237 0.00036 0.00000 0.00092 0.00092 2.63330 R2 4.16578 0.00003 0.00000 0.00076 0.00076 4.16653 R3 2.05397 0.00005 0.00000 0.00011 0.00011 2.05408 R4 2.05380 0.00001 0.00000 0.00002 0.00002 2.05383 R5 2.63235 0.00025 0.00000 0.00034 0.00034 2.63269 R6 2.06180 0.00004 0.00000 0.00015 0.00015 2.06195 R7 4.17093 0.00000 0.00000 0.00300 0.00300 4.17393 R8 2.05407 0.00002 0.00000 0.00003 0.00003 2.05410 R9 2.05391 -0.00001 0.00000 -0.00003 -0.00003 2.05388 R10 2.63225 0.00020 0.00000 0.00031 0.00031 2.63256 R11 2.05394 -0.00002 0.00000 -0.00007 -0.00007 2.05387 R12 2.05399 0.00004 0.00000 0.00009 0.00009 2.05407 R13 2.63256 0.00031 0.00000 0.00074 0.00074 2.63330 R14 2.06184 0.00003 0.00000 0.00011 0.00011 2.06195 R15 2.05383 0.00000 0.00000 0.00001 0.00001 2.05385 R16 2.05413 0.00001 0.00000 0.00002 0.00002 2.05415 A1 1.80736 -0.00007 0.00000 -0.00031 -0.00031 1.80706 A2 2.09027 0.00000 0.00000 -0.00036 -0.00036 2.08991 A3 2.07495 0.00000 0.00000 0.00031 0.00031 2.07526 A4 1.77886 0.00006 0.00000 0.00042 0.00042 1.77928 A5 1.57915 0.00006 0.00000 0.00059 0.00059 1.57974 A6 1.99730 -0.00003 0.00000 -0.00027 -0.00027 1.99703 A7 2.13280 0.00016 0.00000 0.00092 0.00092 2.13372 A8 2.04533 -0.00010 0.00000 -0.00047 -0.00047 2.04486 A9 2.04474 -0.00005 0.00000 -0.00004 -0.00004 2.04470 A10 1.80652 -0.00003 0.00000 -0.00076 -0.00076 1.80576 A11 2.08932 0.00001 0.00000 0.00047 0.00047 2.08979 A12 2.07580 0.00004 0.00000 0.00040 0.00040 2.07620 A13 1.77851 0.00003 0.00000 0.00040 0.00040 1.77892 A14 1.58107 -0.00007 0.00000 -0.00155 -0.00155 1.57953 A15 1.99716 -0.00001 0.00000 0.00007 0.00007 1.99723 A16 1.80588 -0.00003 0.00000 -0.00044 -0.00044 1.80545 A17 1.58282 -0.00012 0.00000 -0.00219 -0.00219 1.58063 A18 1.77618 0.00010 0.00000 0.00130 0.00130 1.77748 A19 2.07590 0.00004 0.00000 0.00033 0.00033 2.07623 A20 2.08963 -0.00001 0.00000 0.00035 0.00035 2.08998 A21 1.99743 -0.00001 0.00000 -0.00005 -0.00005 1.99738 A22 2.13333 0.00015 0.00000 0.00078 0.00078 2.13410 A23 2.04477 -0.00008 0.00000 -0.00023 -0.00023 2.04455 A24 2.04488 -0.00006 0.00000 -0.00029 -0.00029 2.04459 A25 1.80702 -0.00002 0.00000 -0.00010 -0.00010 1.80692 A26 1.57830 0.00007 0.00000 0.00101 0.00101 1.57931 A27 1.78123 -0.00002 0.00000 -0.00032 -0.00032 1.78091 A28 2.07592 -0.00003 0.00000 -0.00020 -0.00020 2.07572 A29 2.08963 0.00000 0.00000 -0.00018 -0.00018 2.08946 A30 1.99636 0.00002 0.00000 0.00011 0.00011 1.99647 D1 1.12132 -0.00002 0.00000 0.00030 0.00030 1.12162 D2 -1.64348 -0.00004 0.00000 -0.00091 -0.00091 -1.64438 D3 3.08477 0.00001 0.00000 0.00042 0.00042 3.08519 D4 0.31997 -0.00001 0.00000 -0.00078 -0.00078 0.31919 D5 -0.59279 -0.00005 0.00000 -0.00032 -0.00032 -0.59310 D6 2.92560 -0.00007 0.00000 -0.00152 -0.00152 2.92408 D7 -0.00253 0.00001 0.00000 0.00065 0.00065 -0.00188 D8 -2.09642 0.00002 0.00000 0.00059 0.00059 -2.09583 D9 2.17837 -0.00001 0.00000 0.00027 0.00027 2.17864 D10 -2.18325 0.00001 0.00000 0.00100 0.00100 -2.18224 D11 2.00605 0.00003 0.00000 0.00094 0.00094 2.00699 D12 -0.00235 -0.00001 0.00000 0.00062 0.00062 -0.00172 D13 2.09063 0.00002 0.00000 0.00110 0.00110 2.09173 D14 -0.00326 0.00003 0.00000 0.00103 0.00103 -0.00222 D15 -2.01165 0.00000 0.00000 0.00072 0.00072 -2.01093 D16 -1.11859 -0.00001 0.00000 -0.00071 -0.00071 -1.11930 D17 -3.08052 -0.00003 0.00000 -0.00091 -0.00091 -3.08143 D18 0.59758 -0.00010 0.00000 -0.00287 -0.00287 0.59471 D19 1.64633 0.00000 0.00000 0.00041 0.00041 1.64674 D20 -0.31560 -0.00002 0.00000 0.00021 0.00021 -0.31539 D21 -2.92069 -0.00009 0.00000 -0.00175 -0.00175 -2.92244 D22 -0.00222 0.00001 0.00000 0.00066 0.00066 -0.00157 D23 2.09275 0.00001 0.00000 0.00031 0.00031 2.09306 D24 -2.18042 -0.00001 0.00000 -0.00012 -0.00012 -2.18054 D25 2.17692 0.00002 0.00000 0.00104 0.00104 2.17795 D26 -2.01129 0.00003 0.00000 0.00069 0.00069 -2.01060 D27 -0.00128 0.00000 0.00000 0.00026 0.00026 -0.00102 D28 -2.09670 -0.00001 0.00000 0.00079 0.00079 -2.09590 D29 -0.00172 0.00000 0.00000 0.00044 0.00044 -0.00128 D30 2.00829 -0.00003 0.00000 0.00002 0.00002 2.00831 D31 1.12115 -0.00002 0.00000 -0.00017 -0.00017 1.12098 D32 -1.64400 -0.00003 0.00000 -0.00088 -0.00088 -1.64487 D33 -0.59675 0.00012 0.00000 0.00259 0.00259 -0.59416 D34 2.92129 0.00011 0.00000 0.00188 0.00188 2.92317 D35 3.07986 0.00008 0.00000 0.00132 0.00132 3.08119 D36 0.31472 0.00008 0.00000 0.00062 0.00062 0.31533 D37 -1.11940 0.00001 0.00000 -0.00063 -0.00063 -1.12003 D38 0.59381 0.00008 0.00000 0.00044 0.00044 0.59425 D39 -3.08526 0.00005 0.00000 -0.00007 -0.00007 -3.08533 D40 1.64572 0.00001 0.00000 0.00009 0.00009 1.64582 D41 -2.92425 0.00008 0.00000 0.00117 0.00117 -2.92309 D42 -0.32014 0.00005 0.00000 0.00066 0.00066 -0.31948 Item Value Threshold Converged? Maximum Force 0.000360 0.000450 YES RMS Force 0.000079 0.000300 YES Maximum Displacement 0.003432 0.001800 NO RMS Displacement 0.000949 0.001200 YES Predicted change in Energy=-1.753738D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.167606 2.642333 0.985068 2 6 0 -0.901971 1.807936 0.666361 3 6 0 -0.796782 0.419130 0.698633 4 6 0 0.690117 -0.020625 -0.874364 5 6 0 1.019753 1.239000 -1.369727 6 6 0 1.649917 2.204706 -0.587361 7 1 0 0.056213 3.719875 0.895619 8 1 0 -1.700524 2.232785 0.056117 9 1 0 0.471640 1.588324 -2.246157 10 1 0 2.367205 1.886183 0.164491 11 1 0 1.840831 3.192029 -1.000077 12 1 0 0.871290 2.325322 1.750281 13 1 0 -1.639823 -0.192779 0.388174 14 1 0 -0.156971 -0.042913 1.445918 15 1 0 1.344113 -0.485456 -0.141226 16 1 0 0.148620 -0.722675 -1.503178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393481 0.000000 3 C 2.440230 1.393158 0.000000 4 C 3.289658 2.872667 2.208749 0.000000 5 C 2.870637 2.856985 2.872298 1.393090 0.000000 6 C 2.204835 2.870781 3.290654 2.440427 1.393482 7 H 1.086971 2.150858 3.414868 4.186408 3.494987 8 H 2.126167 1.091137 2.125776 3.414501 3.228087 9 H 3.412358 3.227662 3.412873 2.125622 1.091139 10 H 2.466444 3.308400 3.528225 2.743677 2.142032 11 H 2.653799 3.495096 4.187074 3.414834 2.150612 12 H 1.086838 2.141734 2.742626 3.524919 3.307051 13 H 3.414812 2.150505 1.086984 2.655609 3.494789 14 H 2.743770 2.142049 1.086865 2.470175 3.309960 15 H 3.526439 3.310096 2.471248 1.086862 2.142002 16 H 4.185094 3.494944 2.654331 1.086969 2.150547 6 7 8 9 10 6 C 0.000000 7 H 2.652331 0.000000 8 H 3.411790 2.449964 0.000000 9 H 2.125998 3.819272 3.230185 0.000000 10 H 1.086849 3.039352 4.083907 3.081090 0.000000 11 H 1.087009 2.656528 3.817969 2.449340 1.827163 12 H 2.466856 1.827450 3.081068 4.083430 2.223811 13 H 4.185928 4.294520 2.448940 3.817107 4.519778 14 H 3.528577 3.808786 3.081056 4.085034 3.425628 15 H 2.743998 4.518688 4.086268 3.080991 2.600933 16 H 3.414993 5.049655 3.819094 2.448893 3.809118 11 12 13 14 15 11 H 0.000000 12 H 3.042311 0.000000 13 H 5.049665 3.808131 0.000000 14 H 4.520946 2.599710 1.827603 0.000000 15 H 3.808970 3.420795 3.044634 2.228928 0.000000 16 H 4.294368 4.516363 2.656413 3.041813 1.827673 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 -1.100736 1.221284 0.177823 2 6 0 -1.428593 0.002040 -0.411875 3 6 0 -1.105992 -1.218940 0.176364 4 6 0 1.102755 -1.221353 0.177873 5 6 0 1.428390 -0.001973 -0.411852 6 6 0 1.104097 1.219073 0.176085 7 1 0 -1.325188 2.149267 -0.341770 8 1 0 -1.615423 0.002929 -1.486898 9 1 0 1.614756 -0.002968 -1.486957 10 1 0 1.114286 1.299937 1.259874 11 1 0 1.331335 2.145416 -0.345298 12 1 0 -1.109524 1.299758 1.261788 13 1 0 -1.331244 -2.145247 -0.345892 14 1 0 -1.116309 -1.299943 1.260158 15 1 0 1.112619 -1.300995 1.261768 16 1 0 1.325165 -2.148947 -0.343283 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4418664 3.5667535 2.2801558 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 225.1371291808 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\ql811\Desktop\COMPPHY\Cope Rearragement Tutorial\Optimisationchairboat\B3LYP OPTIMISATIONS\qloQSTt2trial2modifiedOPTFREQB3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000016 0.000015 -0.000235 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) = -234.543092970 A.U. after 9 cycles NFock= 9 Conv=0.38D-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 0.000140405 -0.000020906 -0.000126428 2 6 -0.000024160 -0.000199852 0.000019656 3 6 -0.000095887 0.000197692 0.000114873 4 6 0.000069834 0.000117861 -0.000164227 5 6 -0.000043873 -0.000187922 -0.000008723 6 6 -0.000014417 0.000034208 0.000160264 7 1 -0.000030927 -0.000000584 -0.000002583 8 1 0.000027868 0.000005836 -0.000005100 9 1 -0.000002467 0.000009706 0.000019256 10 1 0.000043302 -0.000038549 -0.000051030 11 1 -0.000062917 0.000005647 0.000004697 12 1 -0.000036954 0.000031048 0.000056497 13 1 -0.000006526 0.000013508 0.000020531 14 1 0.000048723 0.000001981 -0.000067562 15 1 -0.000075500 0.000034247 0.000070889 16 1 0.000063497 -0.000003920 -0.000041010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000199852 RMS 0.000077945 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000187347 RMS 0.000039807 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 9 10 11 12 13 14 15 16 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08310 0.00289 0.01073 0.01417 0.01925 Eigenvalues --- 0.02021 0.02733 0.04036 0.04939 0.05094 Eigenvalues --- 0.06004 0.06324 0.06385 0.06552 0.06833 Eigenvalues --- 0.07461 0.07785 0.08100 0.08371 0.08720 Eigenvalues --- 0.08809 0.09143 0.09832 0.14967 0.14990 Eigenvalues --- 0.15874 0.19273 0.22587 0.34345 0.34424 Eigenvalues --- 0.34438 0.34441 0.34447 0.34447 0.34461 Eigenvalues --- 0.34557 0.34600 0.35083 0.38482 0.39178 Eigenvalues --- 0.41009 0.447581000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 D20 D17 R5 1 0.66117 -0.53144 0.12872 0.12750 -0.11970 D36 R10 D39 R1 A16 1 -0.11852 -0.11748 -0.11659 0.11359 -0.11333 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04191 0.11359 0.00017 -0.08310 2 R2 -0.51948 -0.53144 0.00004 0.00289 3 R3 0.00234 -0.00175 0.00008 0.01073 4 R4 0.00143 -0.00140 -0.00002 0.01417 5 R5 -0.06336 -0.11970 0.00005 0.01925 6 R6 -0.00012 0.01616 -0.00001 0.02021 7 R7 0.43729 0.66117 0.00018 0.02733 8 R8 -0.00438 -0.00350 0.00003 0.04036 9 R9 -0.00349 -0.00258 0.00002 0.04939 10 R10 -0.03369 -0.11748 0.00002 0.05094 11 R11 -0.00349 -0.00225 -0.00002 0.06004 12 R12 -0.00438 -0.00219 -0.00001 0.06324 13 R13 0.03855 0.11190 0.00002 0.06385 14 R14 -0.00012 0.01931 0.00002 0.06552 15 R15 0.00175 0.00569 0.00001 0.06833 16 R16 0.00202 0.00476 0.00000 0.07461 17 A1 0.12011 0.09655 0.00001 0.07785 18 A2 -0.05203 -0.03372 -0.00002 0.08100 19 A3 0.00508 -0.02261 0.00001 0.08371 20 A4 0.03372 -0.01364 0.00002 0.08720 21 A5 -0.03197 0.05276 0.00003 0.08809 22 A6 -0.01784 -0.01407 -0.00007 0.09143 23 A7 0.00513 -0.03244 0.00005 0.09832 24 A8 -0.01366 0.01777 -0.00001 0.14967 25 A9 -0.00209 0.01365 0.00002 0.14990 26 A10 -0.06034 -0.10366 0.00002 0.15874 27 A11 0.03736 0.03716 0.00003 0.19273 28 A12 0.01264 0.03154 0.00001 0.22587 29 A13 -0.03578 -0.03845 0.00001 0.34345 30 A14 -0.03373 -0.01175 -0.00002 0.34424 31 A15 0.01648 0.01206 0.00000 0.34438 32 A16 -0.01581 -0.11333 0.00000 0.34441 33 A17 -0.06123 -0.02155 0.00001 0.34447 34 A18 -0.04107 -0.01377 0.00000 0.34447 35 A19 0.01342 0.03193 0.00000 0.34461 36 A20 0.02544 0.03495 0.00000 0.34557 37 A21 0.02041 0.01112 0.00000 0.34600 38 A22 -0.02101 -0.03900 -0.00001 0.35083 39 A23 -0.02372 0.01397 0.00008 0.38482 40 A24 0.00421 0.02551 -0.00013 0.39178 41 A25 0.16127 0.11012 0.00009 0.41009 42 A26 0.03356 0.07286 -0.00015 0.44758 43 A27 -0.04624 -0.02726 0.000001000.00000 44 A28 0.07748 -0.02326 0.000001000.00000 45 A29 0.05778 -0.02793 0.000001000.00000 46 A30 -0.22360 -0.03038 0.000001000.00000 47 D1 -0.02066 0.07145 0.000001000.00000 48 D2 0.01198 0.07106 0.000001000.00000 49 D3 0.08204 0.10691 0.000001000.00000 50 D4 0.11468 0.10652 0.000001000.00000 51 D5 -0.05554 -0.04110 0.000001000.00000 52 D6 -0.02290 -0.04149 0.000001000.00000 53 D7 -0.01057 0.00996 0.000001000.00000 54 D8 -0.12454 -0.00283 0.000001000.00000 55 D9 0.10241 0.01394 0.000001000.00000 56 D10 -0.01870 0.01238 0.000001000.00000 57 D11 -0.13268 -0.00041 0.000001000.00000 58 D12 0.09427 0.01636 0.000001000.00000 59 D13 0.00357 0.01579 0.000001000.00000 60 D14 -0.11041 0.00299 0.000001000.00000 61 D15 0.11654 0.01976 0.000001000.00000 62 D16 0.11812 0.02340 0.000001000.00000 63 D17 0.18773 0.12750 0.000001000.00000 64 D18 0.04633 -0.04193 0.000001000.00000 65 D19 0.08315 0.02462 0.000001000.00000 66 D20 0.15275 0.12872 0.000001000.00000 67 D21 0.01136 -0.04071 0.000001000.00000 68 D22 -0.00014 0.00276 0.000001000.00000 69 D23 -0.00581 0.01293 0.000001000.00000 70 D24 -0.00379 0.01776 0.000001000.00000 71 D25 0.00011 -0.01676 0.000001000.00000 72 D26 -0.00555 -0.00659 0.000001000.00000 73 D27 -0.00353 -0.00176 0.000001000.00000 74 D28 0.00516 -0.01133 0.000001000.00000 75 D29 -0.00050 -0.00116 0.000001000.00000 76 D30 0.00152 0.00367 0.000001000.00000 77 D31 -0.18015 -0.02990 0.000001000.00000 78 D32 -0.05907 -0.03737 0.000001000.00000 79 D33 -0.10238 0.05272 0.000001000.00000 80 D34 0.01870 0.04526 0.000001000.00000 81 D35 -0.23039 -0.11105 0.000001000.00000 82 D36 -0.10930 -0.11852 0.000001000.00000 83 D37 0.10024 -0.08559 0.000001000.00000 84 D38 0.26077 0.05873 0.000001000.00000 85 D39 0.01359 -0.11659 0.000001000.00000 86 D40 -0.02650 -0.08046 0.000001000.00000 87 D41 0.13404 0.06386 0.000001000.00000 88 D42 -0.11314 -0.11146 0.000001000.00000 RFO step: Lambda0=3.579840927D-07 Lambda=-2.60187797D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00202872 RMS(Int)= 0.00000233 Iteration 2 RMS(Cart)= 0.00000256 RMS(Int)= 0.00000067 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000067 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63330 0.00001 0.00000 -0.00033 -0.00033 2.63296 R2 4.16653 -0.00009 0.00000 0.00147 0.00147 4.16800 R3 2.05408 0.00000 0.00000 0.00005 0.00005 2.05412 R4 2.05383 0.00001 0.00000 0.00005 0.00005 2.05388 R5 2.63269 -0.00019 0.00000 -0.00064 -0.00065 2.63204 R6 2.06195 -0.00002 0.00000 -0.00019 -0.00019 2.06176 R7 4.17393 0.00009 0.00000 -0.00080 -0.00080 4.17313 R8 2.05410 -0.00001 0.00000 -0.00005 -0.00005 2.05405 R9 2.05388 -0.00002 0.00000 -0.00011 -0.00011 2.05377 R10 2.63256 -0.00018 0.00000 -0.00042 -0.00042 2.63213 R11 2.05387 -0.00001 0.00000 -0.00009 -0.00009 2.05378 R12 2.05407 -0.00001 0.00000 -0.00002 -0.00002 2.05406 R13 2.63330 0.00004 0.00000 -0.00026 -0.00026 2.63304 R14 2.06195 -0.00001 0.00000 -0.00018 -0.00018 2.06178 R15 2.05385 0.00000 0.00000 0.00002 0.00002 2.05387 R16 2.05415 -0.00001 0.00000 -0.00008 -0.00008 2.05407 A1 1.80706 0.00000 0.00000 -0.00028 -0.00028 1.80678 A2 2.08991 -0.00002 0.00000 -0.00088 -0.00088 2.08903 A3 2.07526 -0.00001 0.00000 0.00054 0.00054 2.07580 A4 1.77928 0.00002 0.00000 0.00048 0.00048 1.77975 A5 1.57974 0.00004 0.00000 0.00074 0.00074 1.58048 A6 1.99703 0.00000 0.00000 -0.00006 -0.00006 1.99697 A7 2.13372 0.00001 0.00000 0.00061 0.00061 2.13433 A8 2.04486 -0.00001 0.00000 -0.00044 -0.00044 2.04442 A9 2.04470 0.00000 0.00000 0.00005 0.00005 2.04475 A10 1.80576 0.00000 0.00000 -0.00009 -0.00009 1.80567 A11 2.08979 -0.00001 0.00000 0.00035 0.00035 2.09014 A12 2.07620 0.00002 0.00000 -0.00019 -0.00019 2.07601 A13 1.77892 0.00001 0.00000 0.00105 0.00105 1.77996 A14 1.57953 -0.00005 0.00000 -0.00187 -0.00187 1.57765 A15 1.99723 0.00001 0.00000 0.00026 0.00026 1.99749 A16 1.80545 -0.00001 0.00000 0.00041 0.00041 1.80585 A17 1.58063 -0.00007 0.00000 -0.00318 -0.00318 1.57745 A18 1.77748 0.00006 0.00000 0.00272 0.00272 1.78020 A19 2.07623 0.00002 0.00000 0.00000 0.00000 2.07623 A20 2.08998 -0.00002 0.00000 -0.00009 -0.00009 2.08989 A21 1.99738 0.00001 0.00000 0.00002 0.00002 1.99740 A22 2.13410 0.00000 0.00000 0.00032 0.00032 2.13443 A23 2.04455 -0.00001 0.00000 0.00002 0.00002 2.04456 A24 2.04459 0.00001 0.00000 -0.00024 -0.00024 2.04435 A25 1.80692 0.00002 0.00000 -0.00033 -0.00033 1.80658 A26 1.57931 0.00004 0.00000 0.00149 0.00149 1.58080 A27 1.78091 -0.00003 0.00000 -0.00134 -0.00134 1.77957 A28 2.07572 -0.00002 0.00000 -0.00017 -0.00017 2.07556 A29 2.08946 -0.00002 0.00000 -0.00030 -0.00030 2.08916 A30 1.99647 0.00002 0.00000 0.00065 0.00065 1.99712 D1 1.12162 -0.00001 0.00000 -0.00140 -0.00140 1.12022 D2 -1.64438 0.00000 0.00000 -0.00207 -0.00207 -1.64645 D3 3.08519 0.00000 0.00000 -0.00144 -0.00144 3.08375 D4 0.31919 0.00001 0.00000 -0.00211 -0.00211 0.31708 D5 -0.59310 -0.00005 0.00000 -0.00229 -0.00229 -0.59539 D6 2.92408 -0.00005 0.00000 -0.00295 -0.00295 2.92112 D7 -0.00188 0.00001 0.00000 0.00286 0.00286 0.00098 D8 -2.09583 0.00001 0.00000 0.00266 0.00266 -2.09317 D9 2.17864 -0.00001 0.00000 0.00179 0.00179 2.18043 D10 -2.18224 0.00002 0.00000 0.00375 0.00375 -2.17850 D11 2.00699 0.00002 0.00000 0.00355 0.00355 2.01054 D12 -0.00172 0.00000 0.00000 0.00268 0.00268 0.00095 D13 2.09173 0.00001 0.00000 0.00358 0.00358 2.09531 D14 -0.00222 0.00001 0.00000 0.00339 0.00339 0.00117 D15 -2.01093 -0.00001 0.00000 0.00251 0.00251 -2.00842 D16 -1.11930 0.00000 0.00000 -0.00143 -0.00143 -1.12073 D17 -3.08143 -0.00001 0.00000 -0.00285 -0.00285 -3.08428 D18 0.59471 -0.00005 0.00000 -0.00377 -0.00377 0.59094 D19 1.64674 0.00000 0.00000 -0.00086 -0.00086 1.64588 D20 -0.31539 -0.00002 0.00000 -0.00228 -0.00228 -0.31767 D21 -2.92244 -0.00005 0.00000 -0.00320 -0.00320 -2.92564 D22 -0.00157 0.00000 0.00000 0.00271 0.00271 0.00115 D23 2.09306 0.00000 0.00000 0.00188 0.00188 2.09494 D24 -2.18054 0.00000 0.00000 0.00145 0.00145 -2.17909 D25 2.17795 0.00000 0.00000 0.00352 0.00352 2.18148 D26 -2.01060 0.00000 0.00000 0.00269 0.00269 -2.00791 D27 -0.00102 0.00000 0.00000 0.00226 0.00226 0.00124 D28 -2.09590 0.00000 0.00000 0.00345 0.00345 -2.09245 D29 -0.00128 0.00000 0.00000 0.00262 0.00262 0.00135 D30 2.00831 0.00000 0.00000 0.00219 0.00219 2.01049 D31 1.12098 -0.00003 0.00000 -0.00141 -0.00141 1.11957 D32 -1.64487 -0.00002 0.00000 -0.00164 -0.00164 -1.64652 D33 -0.59416 0.00006 0.00000 0.00212 0.00212 -0.59204 D34 2.92317 0.00007 0.00000 0.00189 0.00189 2.92506 D35 3.08119 0.00004 0.00000 0.00224 0.00224 3.08343 D36 0.31533 0.00004 0.00000 0.00201 0.00201 0.31734 D37 -1.12003 0.00000 0.00000 -0.00096 -0.00096 -1.12099 D38 0.59425 0.00006 0.00000 0.00056 0.00056 0.59481 D39 -3.08533 0.00004 0.00000 0.00111 0.00112 -3.08421 D40 1.64582 -0.00001 0.00000 -0.00067 -0.00067 1.64514 D41 -2.92309 0.00005 0.00000 0.00084 0.00084 -2.92225 D42 -0.31948 0.00003 0.00000 0.00140 0.00140 -0.31808 Item Value Threshold Converged? Maximum Force 0.000187 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.007297 0.001800 NO RMS Displacement 0.002029 0.001200 NO Predicted change in Energy=-1.121655D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.166826 2.643009 0.984738 2 6 0 -0.901734 1.807447 0.666443 3 6 0 -0.795918 0.419039 0.699087 4 6 0 0.688667 -0.020381 -0.875597 5 6 0 1.019974 1.239078 -1.369634 6 6 0 1.650914 2.203521 -0.586584 7 1 0 0.053823 3.720235 0.893221 8 1 0 -1.700737 2.231750 0.056586 9 1 0 0.472858 1.589726 -2.246042 10 1 0 2.367988 1.883609 0.164900 11 1 0 1.841969 3.191073 -0.998570 12 1 0 0.869948 2.328544 1.751555 13 1 0 -1.639366 -0.193660 0.391398 14 1 0 -0.153110 -0.042127 1.444255 15 1 0 1.340709 -0.485767 -0.141142 16 1 0 0.148423 -0.721920 -1.506041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393304 0.000000 3 C 2.440188 1.392817 0.000000 4 C 3.290412 2.871971 2.208327 0.000000 5 C 2.870880 2.856854 2.872200 1.392866 0.000000 6 C 2.205611 2.871056 3.290032 2.440325 1.393343 7 H 1.086995 2.150180 3.414328 4.186162 3.494295 8 H 2.125651 1.091038 2.125423 3.413255 3.228276 9 H 3.411891 3.227921 3.413808 2.125356 1.091046 10 H 2.468590 3.308840 3.527126 2.743707 2.141811 11 H 2.653297 3.494939 4.186246 3.414479 2.150268 12 H 1.086866 2.141931 2.743904 3.528773 3.309270 13 H 3.414832 2.150391 1.086958 2.656132 3.496578 14 H 2.742895 2.141577 1.086808 2.467949 3.306899 15 H 3.526307 3.307502 2.467758 1.086815 2.141764 16 H 4.186534 3.495742 2.656342 1.086959 2.150284 6 7 8 9 10 6 C 0.000000 7 H 2.653478 0.000000 8 H 3.412921 2.448269 0.000000 9 H 2.125644 3.817019 3.230914 0.000000 10 H 1.086860 3.042861 4.085028 3.080670 0.000000 11 H 1.086966 2.656380 3.818956 2.448462 1.827517 12 H 2.468285 1.827457 3.080700 4.084644 2.227008 13 H 4.186748 4.293866 2.449179 3.820738 4.519428 14 H 3.524449 3.808126 3.080794 4.083267 3.420693 15 H 2.743522 4.518454 4.083428 3.080818 2.600558 16 H 3.414833 5.049569 3.819078 2.448789 3.808844 11 12 13 14 15 11 H 0.000000 12 H 3.041705 0.000000 13 H 5.050556 3.808963 0.000000 14 H 4.516781 2.600224 1.827684 0.000000 15 H 3.808621 3.424071 3.041343 2.223014 0.000000 16 H 4.293849 4.520826 2.659984 3.042579 1.827639 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 -1.103081 1.219979 0.176476 2 6 0 -1.428397 -0.000510 -0.411633 3 6 0 -1.103896 -1.220209 0.177411 4 6 0 1.104432 -1.220041 0.176362 5 6 0 1.428457 0.000368 -0.411586 6 6 0 1.102529 1.220283 0.177466 7 1 0 -1.328460 2.146332 -0.345665 8 1 0 -1.615611 -0.000779 -1.486489 9 1 0 1.615302 0.001021 -1.486514 10 1 0 1.112902 1.300011 1.261349 11 1 0 1.327918 2.147207 -0.343595 12 1 0 -1.114106 1.300968 1.260265 13 1 0 -1.329774 -2.147532 -0.342712 14 1 0 -1.110826 -1.299253 1.261318 15 1 0 1.112187 -1.300547 1.260163 16 1 0 1.330209 -2.146641 -0.345095 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4426079 3.5667482 2.2801412 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 225.1495333421 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\ql811\Desktop\COMPPHY\Cope Rearragement Tutorial\Optimisationchairboat\B3LYP OPTIMISATIONS\qloQSTt2trial2modifiedOPTFREQB3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000046 0.000028 -0.000750 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) = -234.543093125 A.U. after 8 cycles NFock= 8 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 0.000270909 0.000082932 -0.000080470 2 6 -0.000171620 -0.000061903 0.000012774 3 6 -0.000068304 0.000004584 0.000144123 4 6 0.000156869 -0.000052616 -0.000074329 5 6 -0.000049078 -0.000086403 -0.000111223 6 6 -0.000063425 0.000095783 0.000209707 7 1 0.000018434 -0.000001199 0.000015797 8 1 -0.000045680 0.000003601 -0.000046637 9 1 -0.000031244 0.000006710 -0.000051306 10 1 -0.000002038 0.000020547 0.000008726 11 1 0.000015724 0.000014721 0.000013637 12 1 0.000003865 -0.000000855 -0.000016872 13 1 0.000011317 -0.000002671 -0.000037756 14 1 -0.000046942 -0.000009040 0.000042895 15 1 0.000034376 -0.000017824 -0.000042736 16 1 -0.000033164 0.000003633 0.000013670 ------------------------------------------------------------------- Cartesian Forces: Max 0.000270909 RMS 0.000076138 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000215199 RMS 0.000043797 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 9 10 11 12 13 14 15 16 17 18 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08359 0.00187 0.00794 0.01430 0.01965 Eigenvalues --- 0.02016 0.02820 0.04018 0.04897 0.05098 Eigenvalues --- 0.05998 0.06326 0.06390 0.06542 0.06901 Eigenvalues --- 0.07457 0.07782 0.08107 0.08373 0.08727 Eigenvalues --- 0.08814 0.09138 0.09814 0.14969 0.14988 Eigenvalues --- 0.15871 0.19269 0.22584 0.34345 0.34420 Eigenvalues --- 0.34438 0.34441 0.34447 0.34447 0.34461 Eigenvalues --- 0.34557 0.34600 0.35097 0.38464 0.39143 Eigenvalues --- 0.41002 0.447921000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R5 R10 R1 1 0.64598 -0.53410 -0.12034 -0.11630 0.11556 R13 A25 A16 D39 D20 1 0.11284 0.11045 -0.10712 -0.10709 0.10488 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04182 0.11556 0.00025 -0.08359 2 R2 -0.51973 -0.53410 -0.00004 0.00187 3 R3 0.00234 -0.00109 -0.00001 0.00794 4 R4 0.00143 -0.00107 -0.00001 0.01430 5 R5 -0.06341 -0.12034 0.00002 0.01965 6 R6 -0.00013 0.01615 0.00000 0.02016 7 R7 0.43729 0.64598 -0.00010 0.02820 8 R8 -0.00439 -0.00347 0.00000 0.04018 9 R9 -0.00351 -0.00296 0.00003 0.04897 10 R10 -0.03381 -0.11630 -0.00002 0.05098 11 R11 -0.00350 -0.00277 0.00004 0.05998 12 R12 -0.00439 -0.00177 -0.00003 0.06326 13 R13 0.03851 0.11284 -0.00001 0.06390 14 R14 -0.00013 0.01920 -0.00001 0.06542 15 R15 0.00175 0.00594 -0.00007 0.06901 16 R16 0.00201 0.00459 0.00006 0.07457 17 A1 0.12022 0.09714 -0.00001 0.07782 18 A2 -0.05208 -0.04424 0.00005 0.08107 19 A3 0.00500 -0.01736 0.00002 0.08373 20 A4 0.03385 -0.00606 0.00000 0.08727 21 A5 -0.03208 0.06430 -0.00001 0.08814 22 A6 -0.01788 -0.01837 0.00004 0.09138 23 A7 0.00498 -0.02771 0.00004 0.09814 24 A8 -0.01361 0.01374 0.00000 0.14969 25 A9 -0.00200 0.01464 0.00000 0.14988 26 A10 -0.06020 -0.10389 0.00000 0.15871 27 A11 0.03744 0.04157 0.00002 0.19269 28 A12 0.01252 0.02802 -0.00006 0.22584 29 A13 -0.03572 -0.02558 0.00000 0.34345 30 A14 -0.03404 -0.02716 0.00000 0.34420 31 A15 0.01647 0.01177 0.00000 0.34438 32 A16 -0.01583 -0.10712 0.00000 0.34441 33 A17 -0.06155 -0.05072 0.00000 0.34447 34 A18 -0.04085 0.01692 -0.00001 0.34447 35 A19 0.01342 0.02903 0.00000 0.34461 36 A20 0.02552 0.03583 0.00001 0.34557 37 A21 0.02040 0.00804 0.00000 0.34600 38 A22 -0.02092 -0.03718 0.00008 0.35097 39 A23 -0.02371 0.01473 0.00010 0.38464 40 A24 0.00415 0.02282 -0.00005 0.39143 41 A25 0.16141 0.11045 0.00000 0.41002 42 A26 0.03346 0.09353 0.00023 0.44792 43 A27 -0.04622 -0.03809 0.000001000.00000 44 A28 0.07724 -0.02628 0.000001000.00000 45 A29 0.05778 -0.03183 0.000001000.00000 46 A30 -0.22326 -0.02790 0.000001000.00000 47 D1 -0.02104 0.05310 0.000001000.00000 48 D2 0.01167 0.04750 0.000001000.00000 49 D3 0.08172 0.09317 0.000001000.00000 50 D4 0.11443 0.08757 0.000001000.00000 51 D5 -0.05594 -0.07531 0.000001000.00000 52 D6 -0.02323 -0.08091 0.000001000.00000 53 D7 -0.01014 0.04018 0.000001000.00000 54 D8 -0.12414 0.02442 0.000001000.00000 55 D9 0.10253 0.03498 0.000001000.00000 56 D10 -0.01831 0.05072 0.000001000.00000 57 D11 -0.13231 0.03496 0.000001000.00000 58 D12 0.09435 0.04552 0.000001000.00000 59 D13 0.00400 0.05492 0.000001000.00000 60 D14 -0.11000 0.03916 0.000001000.00000 61 D15 0.11666 0.04972 0.000001000.00000 62 D16 0.11827 0.01340 0.000001000.00000 63 D17 0.18772 0.09946 0.000001000.00000 64 D18 0.04620 -0.07142 0.000001000.00000 65 D19 0.08321 0.01882 0.000001000.00000 66 D20 0.15266 0.10488 0.000001000.00000 67 D21 0.01114 -0.06600 0.000001000.00000 68 D22 0.00004 0.03118 0.000001000.00000 69 D23 -0.00559 0.03150 0.000001000.00000 70 D24 -0.00363 0.02951 0.000001000.00000 71 D25 0.00034 0.02193 0.000001000.00000 72 D26 -0.00528 0.02226 0.000001000.00000 73 D27 -0.00332 0.02026 0.000001000.00000 74 D28 0.00536 0.02484 0.000001000.00000 75 D29 -0.00027 0.02516 0.000001000.00000 76 D30 0.00169 0.02317 0.000001000.00000 77 D31 -0.18047 -0.04973 0.000001000.00000 78 D32 -0.05935 -0.05631 0.000001000.00000 79 D33 -0.10232 0.06468 0.000001000.00000 80 D34 0.01880 0.05810 0.000001000.00000 81 D35 -0.23039 -0.08762 0.000001000.00000 82 D36 -0.10928 -0.09420 0.000001000.00000 83 D37 0.10030 -0.09145 0.000001000.00000 84 D38 0.26081 0.07665 0.000001000.00000 85 D39 0.01389 -0.10709 0.000001000.00000 86 D40 -0.02643 -0.08651 0.000001000.00000 87 D41 0.13408 0.08160 0.000001000.00000 88 D42 -0.11285 -0.10214 0.000001000.00000 RFO step: Lambda0=7.610642150D-07 Lambda=-1.62170151D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00265195 RMS(Int)= 0.00000292 Iteration 2 RMS(Cart)= 0.00000371 RMS(Int)= 0.00000083 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000083 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63296 0.00022 0.00000 0.00009 0.00009 2.63305 R2 4.16800 -0.00014 0.00000 -0.00237 -0.00237 4.16563 R3 2.05412 0.00000 0.00000 -0.00001 -0.00001 2.05412 R4 2.05388 -0.00001 0.00000 0.00002 0.00002 2.05390 R5 2.63204 0.00005 0.00000 0.00040 0.00040 2.63245 R6 2.06176 0.00006 0.00000 0.00007 0.00007 2.06183 R7 4.17313 0.00018 0.00000 -0.00189 -0.00189 4.17124 R8 2.05405 0.00000 0.00000 0.00005 0.00005 2.05411 R9 2.05377 0.00001 0.00000 0.00005 0.00005 2.05382 R10 2.63213 0.00003 0.00000 0.00021 0.00021 2.63234 R11 2.05378 0.00000 0.00000 0.00007 0.00007 2.05386 R12 2.05406 0.00001 0.00000 0.00002 0.00002 2.05408 R13 2.63304 0.00017 0.00000 0.00021 0.00021 2.63325 R14 2.06178 0.00006 0.00000 0.00006 0.00006 2.06184 R15 2.05387 0.00000 0.00000 0.00000 0.00000 2.05387 R16 2.05407 0.00001 0.00000 0.00006 0.00006 2.05413 A1 1.80678 0.00002 0.00000 0.00023 0.00023 1.80700 A2 2.08903 0.00001 0.00000 0.00048 0.00048 2.08950 A3 2.07580 0.00000 0.00000 -0.00058 -0.00058 2.07522 A4 1.77975 -0.00003 0.00000 -0.00033 -0.00033 1.77942 A5 1.58048 0.00000 0.00000 0.00045 0.00045 1.58093 A6 1.99697 -0.00001 0.00000 -0.00011 -0.00011 1.99686 A7 2.13433 -0.00005 0.00000 -0.00045 -0.00045 2.13388 A8 2.04442 0.00003 0.00000 0.00016 0.00016 2.04458 A9 2.04475 0.00001 0.00000 -0.00003 -0.00003 2.04472 A10 1.80567 -0.00002 0.00000 0.00045 0.00045 1.80611 A11 2.09014 0.00001 0.00000 -0.00055 -0.00055 2.08959 A12 2.07601 0.00000 0.00000 0.00015 0.00015 2.07616 A13 1.77996 -0.00002 0.00000 0.00026 0.00026 1.78022 A14 1.57765 0.00004 0.00000 0.00073 0.00073 1.57839 A15 1.99749 -0.00001 0.00000 -0.00032 -0.00032 1.99717 A16 1.80585 -0.00002 0.00000 0.00012 0.00011 1.80597 A17 1.57745 0.00004 0.00000 0.00186 0.00186 1.57931 A18 1.78020 -0.00001 0.00000 -0.00111 -0.00110 1.77910 A19 2.07623 0.00000 0.00000 -0.00041 -0.00041 2.07582 A20 2.08989 0.00001 0.00000 0.00016 0.00016 2.09005 A21 1.99740 -0.00001 0.00000 -0.00017 -0.00017 1.99723 A22 2.13443 -0.00004 0.00000 -0.00039 -0.00039 2.13404 A23 2.04456 0.00002 0.00000 -0.00002 -0.00002 2.04455 A24 2.04435 0.00002 0.00000 0.00008 0.00008 2.04443 A25 1.80658 0.00004 0.00000 0.00055 0.00055 1.80713 A26 1.58080 -0.00001 0.00000 -0.00057 -0.00057 1.58023 A27 1.77957 -0.00004 0.00000 0.00121 0.00122 1.78078 A28 2.07556 0.00000 0.00000 0.00010 0.00010 2.07565 A29 2.08916 0.00001 0.00000 -0.00027 -0.00027 2.08889 A30 1.99712 -0.00001 0.00000 -0.00048 -0.00048 1.99664 D1 1.12022 0.00002 0.00000 0.00153 0.00153 1.12175 D2 -1.64645 0.00003 0.00000 0.00251 0.00251 -1.64394 D3 3.08375 0.00001 0.00000 0.00151 0.00151 3.08526 D4 0.31708 0.00002 0.00000 0.00249 0.00249 0.31957 D5 -0.59539 0.00001 0.00000 0.00105 0.00105 -0.59434 D6 2.92112 0.00002 0.00000 0.00203 0.00203 2.92315 D7 0.00098 0.00000 0.00000 -0.00421 -0.00421 -0.00324 D8 -2.09317 -0.00001 0.00000 -0.00424 -0.00424 -2.09741 D9 2.18043 0.00001 0.00000 -0.00374 -0.00374 2.17669 D10 -2.17850 -0.00001 0.00000 -0.00469 -0.00469 -2.18319 D11 2.01054 -0.00002 0.00000 -0.00472 -0.00472 2.00582 D12 0.00095 0.00000 0.00000 -0.00422 -0.00422 -0.00327 D13 2.09531 0.00000 0.00000 -0.00465 -0.00465 2.09066 D14 0.00117 -0.00001 0.00000 -0.00468 -0.00468 -0.00351 D15 -2.00842 0.00001 0.00000 -0.00419 -0.00418 -2.01260 D16 -1.12073 0.00000 0.00000 0.00244 0.00244 -1.11829 D17 -3.08428 0.00003 0.00000 0.00207 0.00207 -3.08221 D18 0.59094 0.00004 0.00000 0.00363 0.00363 0.59456 D19 1.64588 -0.00001 0.00000 0.00150 0.00150 1.64738 D20 -0.31767 0.00002 0.00000 0.00112 0.00113 -0.31654 D21 -2.92564 0.00003 0.00000 0.00269 0.00269 -2.92296 D22 0.00115 0.00000 0.00000 -0.00413 -0.00413 -0.00299 D23 2.09494 0.00000 0.00000 -0.00403 -0.00403 2.09092 D24 -2.17909 0.00001 0.00000 -0.00388 -0.00388 -2.18297 D25 2.18148 -0.00001 0.00000 -0.00444 -0.00444 2.17703 D26 -2.00791 0.00000 0.00000 -0.00433 -0.00433 -2.01224 D27 0.00124 0.00000 0.00000 -0.00419 -0.00419 -0.00295 D28 -2.09245 -0.00001 0.00000 -0.00457 -0.00457 -2.09702 D29 0.00135 0.00000 0.00000 -0.00446 -0.00446 -0.00311 D30 2.01049 0.00000 0.00000 -0.00431 -0.00431 2.00619 D31 1.11957 0.00000 0.00000 0.00144 0.00144 1.12101 D32 -1.64652 0.00000 0.00000 0.00238 0.00238 -1.64414 D33 -0.59204 -0.00003 0.00000 -0.00070 -0.00070 -0.59274 D34 2.92506 -0.00003 0.00000 0.00024 0.00024 2.92530 D35 3.08343 -0.00003 0.00000 0.00021 0.00021 3.08364 D36 0.31734 -0.00003 0.00000 0.00115 0.00115 0.31850 D37 -1.12099 -0.00003 0.00000 0.00242 0.00243 -1.11856 D38 0.59481 -0.00001 0.00000 0.00211 0.00211 0.59691 D39 -3.08421 -0.00001 0.00000 0.00064 0.00064 -3.08357 D40 1.64514 -0.00003 0.00000 0.00146 0.00146 1.64661 D41 -2.92225 -0.00001 0.00000 0.00115 0.00114 -2.92110 D42 -0.31808 -0.00001 0.00000 -0.00032 -0.00032 -0.31840 Item Value Threshold Converged? Maximum Force 0.000215 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.007897 0.001800 NO RMS Displacement 0.002652 0.001200 NO Predicted change in Energy=-4.298562D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.168270 2.641683 0.985362 2 6 0 -0.901570 1.807947 0.666378 3 6 0 -0.797049 0.419193 0.697554 4 6 0 0.689775 -0.020402 -0.873558 5 6 0 1.019683 1.238732 -1.369664 6 6 0 1.649498 2.204918 -0.587658 7 1 0 0.056767 3.719295 0.896649 8 1 0 -1.699810 2.233651 0.056437 9 1 0 0.471571 1.587690 -2.246166 10 1 0 2.368238 1.886959 0.163062 11 1 0 1.838948 3.192277 -1.000936 12 1 0 0.871401 2.324365 1.751008 13 1 0 -1.640840 -0.191894 0.387508 14 1 0 -0.157158 -0.043670 1.444215 15 1 0 1.342946 -0.483776 -0.138777 16 1 0 0.150564 -0.723793 -1.502841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393350 0.000000 3 C 2.440110 1.393031 0.000000 4 C 3.288503 2.871697 2.207325 0.000000 5 C 2.870422 2.856692 2.871506 1.392975 0.000000 6 C 2.204357 2.870216 3.290315 2.440257 1.393455 7 H 1.086991 2.150508 3.414574 4.185651 3.495222 8 H 2.125821 1.091073 2.125621 3.414054 3.227890 9 H 3.412575 3.227529 3.411784 2.125471 1.091080 10 H 2.466910 3.309262 3.529740 2.744057 2.141973 11 H 2.653243 3.493815 4.186089 3.414400 2.150231 12 H 1.086875 2.141619 2.742840 3.524099 3.307443 13 H 3.414597 2.150269 1.086986 2.655459 3.494671 14 H 2.743642 2.141884 1.086833 2.467774 3.308689 15 H 3.523074 3.307284 2.468681 1.086854 2.141638 16 H 4.185439 3.496027 2.654454 1.086970 2.150490 6 7 8 9 10 6 C 0.000000 7 H 2.652036 0.000000 8 H 3.410798 2.449216 0.000000 9 H 2.125825 3.820090 3.230192 0.000000 10 H 1.086861 3.039491 4.084187 3.080794 0.000000 11 H 1.087000 2.656077 3.815731 2.448472 1.827264 12 H 2.467602 1.827399 3.080734 4.084110 2.225628 13 H 4.185926 4.294007 2.448746 3.816470 4.521583 14 H 3.528266 3.808609 3.080892 4.083571 3.427289 15 H 2.743090 4.515770 4.084224 3.080804 2.600522 16 H 3.414924 5.050483 3.821218 2.449190 3.809112 11 12 13 14 15 11 H 0.000000 12 H 3.043454 0.000000 13 H 5.048694 3.808155 0.000000 14 H 4.520460 2.599932 1.827543 0.000000 15 H 3.808241 3.417499 3.043871 2.224831 0.000000 16 H 4.293966 4.516460 2.658094 3.040132 1.827581 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 -1.099853 1.221554 0.178430 2 6 0 -1.428327 0.002845 -0.411720 3 6 0 -1.106001 -1.218546 0.175514 4 6 0 1.101320 -1.221618 0.178383 5 6 0 1.428359 -0.002896 -0.411650 6 6 0 1.104501 1.218635 0.175457 7 1 0 -1.324459 2.149676 -0.340889 8 1 0 -1.615253 0.004610 -1.486659 9 1 0 1.614927 -0.004462 -1.486659 10 1 0 1.116321 1.300592 1.259159 11 1 0 1.331605 2.144195 -0.347354 12 1 0 -1.109304 1.299733 1.262449 13 1 0 -1.332595 -2.144320 -0.347113 14 1 0 -1.115773 -1.300189 1.259232 15 1 0 1.109055 -1.299918 1.262385 16 1 0 1.325487 -2.149763 -0.341041 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4426636 3.5685100 2.2809316 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 225.1667431393 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\ql811\Desktop\COMPPHY\Cope Rearragement Tutorial\Optimisationchairboat\B3LYP OPTIMISATIONS\qloQSTt2trial2modifiedOPTFREQB3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000019 -0.000002 0.000987 Ang= -0.11 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) = -234.543093200 A.U. after 8 cycles NFock= 8 Conv=0.42D-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 0.000198133 0.000067267 -0.000051329 2 6 -0.000111829 -0.000126434 0.000003775 3 6 -0.000106276 0.000070645 0.000148994 4 6 0.000154261 -0.000012736 -0.000131798 5 6 -0.000066848 -0.000110648 -0.000050319 6 6 0.000004515 0.000068443 0.000155179 7 1 -0.000002273 -0.000002940 -0.000009946 8 1 -0.000023074 0.000006643 -0.000028010 9 1 -0.000014876 0.000004155 -0.000032521 10 1 0.000000213 -0.000008880 -0.000004833 11 1 -0.000013391 0.000016131 0.000021576 12 1 -0.000003722 0.000020555 0.000005783 13 1 0.000011418 -0.000006207 -0.000012397 14 1 -0.000002516 0.000006898 -0.000002153 15 1 -0.000010761 -0.000007031 -0.000005623 16 1 -0.000012972 0.000014139 -0.000006377 ------------------------------------------------------------------- Cartesian Forces: Max 0.000198133 RMS 0.000065828 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000167803 RMS 0.000032248 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 9 10 11 12 13 14 15 16 17 18 19 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.08176 0.00222 0.00813 0.01437 0.01925 Eigenvalues --- 0.02009 0.02791 0.04022 0.04926 0.05110 Eigenvalues --- 0.05967 0.06334 0.06391 0.06536 0.06925 Eigenvalues --- 0.07502 0.07785 0.08113 0.08376 0.08727 Eigenvalues --- 0.08805 0.09112 0.09816 0.14962 0.14977 Eigenvalues --- 0.15875 0.19264 0.22560 0.34345 0.34419 Eigenvalues --- 0.34438 0.34441 0.34447 0.34447 0.34461 Eigenvalues --- 0.34558 0.34600 0.35115 0.38460 0.39136 Eigenvalues --- 0.41000 0.449751000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D38 R5 R10 1 0.61200 -0.57020 0.12823 -0.12277 -0.11867 A25 D41 R13 R1 A26 1 0.11834 0.11815 0.11449 0.11446 0.11099 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04192 0.11446 0.00022 -0.08176 2 R2 -0.51968 -0.57020 0.00003 0.00222 3 R3 0.00234 -0.00028 0.00003 0.00813 4 R4 0.00144 0.00004 0.00000 0.01437 5 R5 -0.06337 -0.12277 -0.00001 0.01925 6 R6 -0.00013 0.01460 0.00000 0.02009 7 R7 0.43707 0.61200 -0.00002 0.02791 8 R8 -0.00438 -0.00303 0.00001 0.04022 9 R9 -0.00350 -0.00344 0.00002 0.04926 10 R10 -0.03370 -0.11867 -0.00001 0.05110 11 R11 -0.00349 -0.00264 0.00002 0.05967 12 R12 -0.00439 -0.00135 0.00001 0.06334 13 R13 0.03852 0.11449 -0.00001 0.06391 14 R14 -0.00013 0.01776 0.00000 0.06536 15 R15 0.00175 0.00655 -0.00003 0.06925 16 R16 0.00202 0.00484 0.00005 0.07502 17 A1 0.12009 0.09982 -0.00001 0.07785 18 A2 -0.05212 -0.05194 0.00003 0.08113 19 A3 0.00501 -0.01934 0.00002 0.08376 20 A4 0.03384 -0.00072 0.00002 0.08727 21 A5 -0.03194 0.08531 0.00001 0.08805 22 A6 -0.01790 -0.02313 0.00001 0.09112 23 A7 0.00522 -0.02376 0.00004 0.09816 24 A8 -0.01371 0.00820 0.00001 0.14962 25 A9 -0.00216 0.01380 0.00000 0.14977 26 A10 -0.06030 -0.10008 0.00001 0.15875 27 A11 0.03743 0.03853 0.00002 0.19264 28 A12 0.01263 0.02738 -0.00001 0.22560 29 A13 -0.03568 -0.00293 0.00000 0.34345 30 A14 -0.03385 -0.04054 -0.00001 0.34419 31 A15 0.01650 0.00850 0.00000 0.34438 32 A16 -0.01578 -0.10065 0.00000 0.34441 33 A17 -0.06137 -0.06624 0.00000 0.34447 34 A18 -0.04094 0.04310 0.00000 0.34447 35 A19 0.01339 0.02238 0.00000 0.34461 36 A20 0.02553 0.03776 0.00000 0.34558 37 A21 0.02044 0.00307 0.00000 0.34600 38 A22 -0.02117 -0.03720 0.00005 0.35115 39 A23 -0.02372 0.01294 0.00010 0.38460 40 A24 0.00426 0.01977 -0.00008 0.39136 41 A25 0.16135 0.11834 0.00003 0.41000 42 A26 0.03353 0.11099 0.00011 0.44975 43 A27 -0.04625 -0.03272 0.000001000.00000 44 A28 0.07728 -0.02993 0.000001000.00000 45 A29 0.05775 -0.04200 0.000001000.00000 46 A30 -0.22352 -0.02963 0.000001000.00000 47 D1 -0.02078 0.05619 0.000001000.00000 48 D2 0.01193 0.05817 0.000001000.00000 49 D3 0.08193 0.10110 0.000001000.00000 50 D4 0.11464 0.10308 0.000001000.00000 51 D5 -0.05572 -0.09804 0.000001000.00000 52 D6 -0.02300 -0.09606 0.000001000.00000 53 D7 -0.01073 0.01372 0.000001000.00000 54 D8 -0.12475 -0.00438 0.000001000.00000 55 D9 0.10219 0.00309 0.000001000.00000 56 D10 -0.01879 0.02933 0.000001000.00000 57 D11 -0.13281 0.01124 0.000001000.00000 58 D12 0.09412 0.01871 0.000001000.00000 59 D13 0.00349 0.03283 0.000001000.00000 60 D14 -0.11052 0.01474 0.000001000.00000 61 D15 0.11641 0.02221 0.000001000.00000 62 D16 0.11827 0.03553 0.000001000.00000 63 D17 0.18770 0.09190 0.000001000.00000 64 D18 0.04637 -0.06318 0.000001000.00000 65 D19 0.08321 0.03241 0.000001000.00000 66 D20 0.15264 0.08878 0.000001000.00000 67 D21 0.01131 -0.06630 0.000001000.00000 68 D22 -0.00023 0.00455 0.000001000.00000 69 D23 -0.00593 -0.00575 0.000001000.00000 70 D24 -0.00394 -0.01364 0.000001000.00000 71 D25 0.00000 0.00346 0.000001000.00000 72 D26 -0.00570 -0.00683 0.000001000.00000 73 D27 -0.00371 -0.01473 0.000001000.00000 74 D28 0.00503 0.00222 0.000001000.00000 75 D29 -0.00066 -0.00807 0.000001000.00000 76 D30 0.00133 -0.01597 0.000001000.00000 77 D31 -0.18018 -0.05202 0.000001000.00000 78 D32 -0.05906 -0.04333 0.000001000.00000 79 D33 -0.10229 0.07910 0.000001000.00000 80 D34 0.01884 0.08779 0.000001000.00000 81 D35 -0.23019 -0.05149 0.000001000.00000 82 D36 -0.10906 -0.04279 0.000001000.00000 83 D37 0.10035 -0.06413 0.000001000.00000 84 D38 0.26097 0.12823 0.000001000.00000 85 D39 0.01382 -0.08710 0.000001000.00000 86 D40 -0.02644 -0.07420 0.000001000.00000 87 D41 0.13418 0.11815 0.000001000.00000 88 D42 -0.11297 -0.09717 0.000001000.00000 RFO step: Lambda0=5.979708837D-07 Lambda=-7.58179245D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00185061 RMS(Int)= 0.00000147 Iteration 2 RMS(Cart)= 0.00000182 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 2.63305 0.00015 0.00000 0.00001 0.00001 2.63306 R2 4.16563 -0.00009 0.00000 0.00324 0.00324 4.16887 R3 2.05412 0.00000 0.00000 -0.00001 -0.00001 2.05410 R4 2.05390 0.00000 0.00000 -0.00004 -0.00004 2.05385 R5 2.63245 -0.00003 0.00000 0.00020 0.00020 2.63264 R6 2.06183 0.00004 0.00000 0.00006 0.00006 2.06189 R7 4.17124 0.00017 0.00000 0.00034 0.00034 4.17158 R8 2.05411 0.00000 0.00000 -0.00002 -0.00002 2.05408 R9 2.05382 -0.00001 0.00000 0.00000 0.00000 2.05382 R10 2.63234 -0.00004 0.00000 0.00027 0.00027 2.63261 R11 2.05386 -0.00001 0.00000 -0.00004 -0.00004 2.05382 R12 2.05408 0.00000 0.00000 0.00000 0.00000 2.05407 R13 2.63325 0.00013 0.00000 -0.00019 -0.00019 2.63306 R14 2.06184 0.00003 0.00000 0.00005 0.00005 2.06189 R15 2.05387 0.00000 0.00000 -0.00003 -0.00003 2.05384 R16 2.05413 0.00000 0.00000 -0.00004 -0.00004 2.05410 A1 1.80700 0.00001 0.00000 -0.00037 -0.00037 1.80663 A2 2.08950 0.00000 0.00000 0.00012 0.00012 2.08963 A3 2.07522 0.00000 0.00000 0.00040 0.00040 2.07561 A4 1.77942 -0.00001 0.00000 -0.00010 -0.00010 1.77933 A5 1.58093 0.00001 0.00000 -0.00097 -0.00097 1.57997 A6 1.99686 0.00000 0.00000 0.00021 0.00021 1.99707 A7 2.13388 -0.00001 0.00000 0.00010 0.00010 2.13399 A8 2.04458 0.00001 0.00000 0.00003 0.00003 2.04461 A9 2.04472 0.00000 0.00000 -0.00005 -0.00005 2.04467 A10 1.80611 -0.00001 0.00000 -0.00003 -0.00003 1.80608 A11 2.08959 0.00000 0.00000 0.00021 0.00021 2.08980 A12 2.07616 0.00000 0.00000 -0.00017 -0.00017 2.07599 A13 1.78022 -0.00001 0.00000 -0.00065 -0.00065 1.77958 A14 1.57839 0.00001 0.00000 0.00044 0.00044 1.57883 A15 1.99717 0.00000 0.00000 0.00009 0.00009 1.99726 A16 1.80597 -0.00002 0.00000 0.00006 0.00006 1.80602 A17 1.57931 0.00000 0.00000 -0.00011 -0.00011 1.57920 A18 1.77910 0.00001 0.00000 -0.00004 -0.00004 1.77906 A19 2.07582 0.00001 0.00000 0.00032 0.00032 2.07614 A20 2.09005 0.00000 0.00000 -0.00034 -0.00034 2.08971 A21 1.99723 0.00000 0.00000 0.00008 0.00008 1.99731 A22 2.13404 -0.00002 0.00000 0.00021 0.00020 2.13424 A23 2.04455 0.00001 0.00000 0.00001 0.00001 2.04456 A24 2.04443 0.00001 0.00000 0.00000 0.00000 2.04443 A25 1.80713 0.00003 0.00000 -0.00068 -0.00068 1.80646 A26 1.58023 0.00001 0.00000 -0.00039 -0.00039 1.57984 A27 1.78078 -0.00004 0.00000 -0.00096 -0.00096 1.77982 A28 2.07565 0.00000 0.00000 0.00015 0.00015 2.07580 A29 2.08889 0.00000 0.00000 0.00053 0.00053 2.08941 A30 1.99664 0.00000 0.00000 0.00037 0.00037 1.99701 D1 1.12175 0.00000 0.00000 -0.00111 -0.00111 1.12064 D2 -1.64394 0.00001 0.00000 -0.00136 -0.00136 -1.64530 D3 3.08526 0.00000 0.00000 -0.00144 -0.00144 3.08383 D4 0.31957 0.00001 0.00000 -0.00168 -0.00168 0.31789 D5 -0.59434 -0.00001 0.00000 0.00013 0.00013 -0.59421 D6 2.92315 0.00000 0.00000 -0.00012 -0.00012 2.92303 D7 -0.00324 0.00001 0.00000 0.00288 0.00288 -0.00036 D8 -2.09741 0.00000 0.00000 0.00293 0.00293 -2.09447 D9 2.17669 0.00001 0.00000 0.00275 0.00275 2.17944 D10 -2.18319 0.00001 0.00000 0.00294 0.00294 -2.18025 D11 2.00582 0.00000 0.00000 0.00300 0.00300 2.00882 D12 -0.00327 0.00001 0.00000 0.00281 0.00281 -0.00046 D13 2.09066 0.00001 0.00000 0.00296 0.00296 2.09362 D14 -0.00351 0.00001 0.00000 0.00302 0.00302 -0.00049 D15 -2.01260 0.00001 0.00000 0.00283 0.00283 -2.00977 D16 -1.11829 0.00000 0.00000 -0.00187 -0.00187 -1.12015 D17 -3.08221 0.00002 0.00000 -0.00114 -0.00114 -3.08334 D18 0.59456 0.00000 0.00000 -0.00142 -0.00142 0.59315 D19 1.64738 -0.00001 0.00000 -0.00160 -0.00160 1.64578 D20 -0.31654 0.00001 0.00000 -0.00087 -0.00087 -0.31742 D21 -2.92296 0.00000 0.00000 -0.00115 -0.00115 -2.92411 D22 -0.00299 0.00001 0.00000 0.00288 0.00288 -0.00011 D23 2.09092 0.00001 0.00000 0.00320 0.00320 2.09412 D24 -2.18297 0.00001 0.00000 0.00325 0.00325 -2.17972 D25 2.17703 0.00000 0.00000 0.00281 0.00281 2.17985 D26 -2.01224 0.00000 0.00000 0.00313 0.00313 -2.00912 D27 -0.00295 0.00001 0.00000 0.00318 0.00318 0.00024 D28 -2.09702 0.00000 0.00000 0.00294 0.00294 -2.09407 D29 -0.00311 0.00001 0.00000 0.00326 0.00326 0.00015 D30 2.00619 0.00001 0.00000 0.00331 0.00331 2.00950 D31 1.12101 -0.00001 0.00000 -0.00067 -0.00067 1.12033 D32 -1.64414 -0.00001 0.00000 -0.00131 -0.00131 -1.64545 D33 -0.59274 0.00000 0.00000 -0.00068 -0.00068 -0.59342 D34 2.92530 0.00000 0.00000 -0.00132 -0.00132 2.92398 D35 3.08364 -0.00001 0.00000 -0.00085 -0.00085 3.08280 D36 0.31850 -0.00001 0.00000 -0.00149 -0.00149 0.31701 D37 -1.11856 -0.00002 0.00000 -0.00177 -0.00177 -1.12033 D38 0.59691 0.00000 0.00000 -0.00259 -0.00259 0.59433 D39 -3.08357 0.00001 0.00000 -0.00034 -0.00034 -3.08391 D40 1.64661 -0.00002 0.00000 -0.00113 -0.00113 1.64548 D41 -2.92110 0.00000 0.00000 -0.00194 -0.00194 -2.92305 D42 -0.31840 0.00001 0.00000 0.00031 0.00031 -0.31809 Item Value Threshold Converged? Maximum Force 0.000168 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.005116 0.001800 NO RMS Displacement 0.001851 0.001200 NO Predicted change in Energy=-8.000915D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.166978 2.642800 0.985207 2 6 0 -0.901858 1.807690 0.666424 3 6 0 -0.795977 0.418955 0.698525 4 6 0 0.688985 -0.020432 -0.874659 5 6 0 1.019875 1.239022 -1.369690 6 6 0 1.650770 2.203989 -0.587227 7 1 0 0.054898 3.720178 0.894495 8 1 0 -1.700509 2.232177 0.056116 9 1 0 0.472193 1.589088 -2.246050 10 1 0 2.367763 1.884828 0.164631 11 1 0 1.841389 3.191565 -0.999396 12 1 0 0.870475 2.327073 1.751140 13 1 0 -1.639301 -0.193342 0.389642 14 1 0 -0.154797 -0.042573 1.444906 15 1 0 1.342112 -0.485658 -0.141041 16 1 0 0.148236 -0.722184 -1.504450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393356 0.000000 3 C 2.440278 1.393136 0.000000 4 C 3.290046 2.871890 2.207506 0.000000 5 C 2.871161 2.856957 2.871818 1.393115 0.000000 6 C 2.206070 2.871342 3.290300 2.440430 1.393355 7 H 1.086984 2.150584 3.414743 4.186185 3.494831 8 H 2.125871 1.091104 2.125710 3.413250 3.227966 9 H 3.412402 3.227741 3.412915 2.125621 1.091104 10 H 2.468061 3.308802 3.527475 2.743800 2.141963 11 H 2.653950 3.495064 4.186407 3.414751 2.150448 12 H 1.086852 2.141853 2.743351 3.526832 3.308437 13 H 3.414827 2.150479 1.086974 2.655047 3.495445 14 H 2.743371 2.141870 1.086832 2.468368 3.308215 15 H 3.526560 3.308602 2.468728 1.086832 2.141947 16 H 4.185912 3.495090 2.654587 1.086969 2.150406 6 7 8 9 10 6 C 0.000000 7 H 2.653514 0.000000 8 H 3.412588 2.449179 0.000000 9 H 2.125757 3.818207 3.230196 0.000000 10 H 1.086845 3.041473 4.084515 3.080913 0.000000 11 H 1.086980 2.656653 3.818321 2.448832 1.827454 12 H 2.468192 1.827499 3.080920 4.084211 2.225862 13 H 4.186411 4.294279 2.449108 3.818683 4.519512 14 H 3.526566 3.808572 3.080982 4.083942 3.423052 15 H 2.743820 4.518663 4.084487 3.080972 2.600885 16 H 3.414879 5.049577 3.818570 2.448856 3.809021 11 12 13 14 15 11 H 0.000000 12 H 3.042281 0.000000 13 H 5.049973 3.808562 0.000000 14 H 4.518740 2.600035 1.827585 0.000000 15 H 3.808939 3.422608 3.042350 2.225373 0.000000 16 H 4.294098 4.518679 2.657545 3.041775 1.827612 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 -1.102455 1.220574 0.177117 2 6 0 -1.428513 0.000602 -0.411776 3 6 0 -1.104300 -1.219703 0.176924 4 6 0 1.103206 -1.220627 0.177081 5 6 0 1.428444 -0.000658 -0.411703 6 6 0 1.103615 1.219803 0.176853 7 1 0 -1.327222 2.147725 -0.343849 8 1 0 -1.615232 0.000814 -1.486785 9 1 0 1.614964 -0.000771 -1.486746 10 1 0 1.113597 1.300115 1.260681 11 1 0 1.329431 2.146458 -0.344532 12 1 0 -1.112265 1.300358 1.260992 13 1 0 -1.329946 -2.146553 -0.344175 14 1 0 -1.113142 -1.299676 1.260774 15 1 0 1.112231 -1.300769 1.260917 16 1 0 1.327600 -2.147640 -0.344260 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4420337 3.5668927 2.2801672 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 225.1421228215 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\ql811\Desktop\COMPPHY\Cope Rearragement Tutorial\Optimisationchairboat\B3LYP OPTIMISATIONS\qloQSTt2trial2modifiedOPTFREQB3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000002 -0.000006 -0.000664 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) = -234.543093156 A.U. after 8 cycles NFock= 8 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 0.000074294 -0.000017082 -0.000058571 2 6 -0.000014038 -0.000050472 0.000013957 3 6 -0.000032645 0.000077154 0.000065696 4 6 0.000045169 0.000034311 -0.000063450 5 6 -0.000003716 -0.000045561 -0.000013430 6 6 -0.000044684 -0.000004735 0.000080494 7 1 -0.000011795 -0.000005428 0.000005924 8 1 -0.000009064 0.000001163 -0.000008661 9 1 -0.000010532 -0.000000364 -0.000011944 10 1 0.000012382 -0.000003536 -0.000009217 11 1 -0.000007165 0.000004704 0.000004759 12 1 -0.000003278 0.000011145 0.000004022 13 1 0.000003115 0.000002163 -0.000009964 14 1 -0.000013923 0.000000583 0.000011049 15 1 0.000002071 0.000001376 -0.000002887 16 1 0.000013811 -0.000005421 -0.000007777 ------------------------------------------------------------------- Cartesian Forces: Max 0.000080494 RMS 0.000030058 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000081372 RMS 0.000015489 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 9 10 11 12 13 14 15 16 17 18 19 20 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.05140 0.00205 0.00818 0.01450 0.01784 Eigenvalues --- 0.02012 0.02749 0.04013 0.04819 0.05104 Eigenvalues --- 0.05938 0.06332 0.06393 0.06528 0.06846 Eigenvalues --- 0.07452 0.07785 0.08110 0.08377 0.08741 Eigenvalues --- 0.08816 0.09103 0.09780 0.14967 0.14981 Eigenvalues --- 0.15870 0.19275 0.22625 0.34346 0.34417 Eigenvalues --- 0.34438 0.34442 0.34447 0.34448 0.34462 Eigenvalues --- 0.34558 0.34600 0.35123 0.38444 0.39167 Eigenvalues --- 0.41023 0.454371000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R1 D34 D21 1 0.60995 -0.56014 0.11181 0.11056 -0.11031 D4 A26 R5 R13 D38 1 0.11014 0.10988 -0.10975 0.10943 0.10885 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04185 0.11181 0.00011 -0.05140 2 R2 -0.51972 -0.56014 0.00000 0.00205 3 R3 0.00234 0.00129 0.00000 0.00818 4 R4 0.00143 0.00091 0.00001 0.01450 5 R5 -0.06337 -0.10975 0.00000 0.01784 6 R6 -0.00012 0.00945 0.00000 0.02012 7 R7 0.43715 0.60995 0.00000 0.02749 8 R8 -0.00439 -0.00345 0.00000 0.04013 9 R9 -0.00350 -0.00388 0.00001 0.04819 10 R10 -0.03376 -0.10776 0.00000 0.05104 11 R11 -0.00350 -0.00273 0.00004 0.05938 12 R12 -0.00439 -0.00253 0.00000 0.06332 13 R13 0.03853 0.10943 0.00001 0.06393 14 R14 -0.00012 0.01165 0.00000 0.06528 15 R15 0.00175 0.00533 -0.00002 0.06846 16 R16 0.00202 0.00378 0.00002 0.07452 17 A1 0.12027 0.09887 0.00000 0.07785 18 A2 -0.05201 -0.04388 0.00002 0.08110 19 A3 0.00506 -0.02413 0.00001 0.08377 20 A4 0.03376 -0.01093 0.00001 0.08741 21 A5 -0.03214 0.08641 0.00001 0.08816 22 A6 -0.01784 -0.02130 0.00001 0.09103 23 A7 0.00500 -0.01828 0.00001 0.09780 24 A8 -0.01364 0.00314 0.00001 0.14967 25 A9 -0.00204 0.00984 -0.00001 0.14981 26 A10 -0.06016 -0.10700 0.00001 0.15870 27 A11 0.03742 0.04490 0.00002 0.19275 28 A12 0.01262 0.03503 -0.00003 0.22625 29 A13 -0.03577 -0.01498 0.00000 0.34346 30 A14 -0.03397 -0.05993 0.00000 0.34417 31 A15 0.01650 0.01391 0.00000 0.34438 32 A16 -0.01576 -0.10513 0.00000 0.34442 33 A17 -0.06144 -0.07538 0.00000 0.34447 34 A18 -0.04098 0.01468 0.00000 0.34448 35 A19 0.01346 0.03109 0.00000 0.34462 36 A20 0.02550 0.04352 0.00000 0.34558 37 A21 0.02044 0.01028 0.00000 0.34600 38 A22 -0.02097 -0.02527 0.00002 0.35123 39 A23 -0.02372 0.01096 0.00002 0.38444 40 A24 0.00416 0.00966 -0.00003 0.39167 41 A25 0.16138 0.10604 0.00002 0.41023 42 A26 0.03341 0.10988 -0.00005 0.45437 43 A27 -0.04616 -0.03150 0.000001000.00000 44 A28 0.07735 -0.02952 0.000001000.00000 45 A29 0.05778 -0.03835 0.000001000.00000 46 A30 -0.22324 -0.02677 0.000001000.00000 47 D1 -0.02104 0.06108 0.000001000.00000 48 D2 0.01174 0.07470 0.000001000.00000 49 D3 0.08176 0.09652 0.000001000.00000 50 D4 0.11455 0.11014 0.000001000.00000 51 D5 -0.05587 -0.09237 0.000001000.00000 52 D6 -0.02308 -0.07876 0.000001000.00000 53 D7 -0.01034 0.01705 0.000001000.00000 54 D8 -0.12420 0.00089 0.000001000.00000 55 D9 0.10239 0.00566 0.000001000.00000 56 D10 -0.01852 0.02863 0.000001000.00000 57 D11 -0.13238 0.01247 0.000001000.00000 58 D12 0.09422 0.01724 0.000001000.00000 59 D13 0.00378 0.03115 0.000001000.00000 60 D14 -0.11008 0.01499 0.000001000.00000 61 D15 0.11651 0.01976 0.000001000.00000 62 D16 0.11839 0.02802 0.000001000.00000 63 D17 0.18784 0.10130 0.000001000.00000 64 D18 0.04644 -0.09534 0.000001000.00000 65 D19 0.08325 0.01304 0.000001000.00000 66 D20 0.15271 0.08633 0.000001000.00000 67 D21 0.01130 -0.11031 0.000001000.00000 68 D22 -0.00005 0.01118 0.000001000.00000 69 D23 -0.00570 0.00670 0.000001000.00000 70 D24 -0.00372 0.00096 0.000001000.00000 71 D25 0.00026 0.00902 0.000001000.00000 72 D26 -0.00539 0.00453 0.000001000.00000 73 D27 -0.00341 -0.00120 0.000001000.00000 74 D28 0.00527 0.00744 0.000001000.00000 75 D29 -0.00038 0.00296 0.000001000.00000 76 D30 0.00160 -0.00278 0.000001000.00000 77 D31 -0.18043 -0.04284 0.000001000.00000 78 D32 -0.05931 -0.03133 0.000001000.00000 79 D33 -0.10246 0.09904 0.000001000.00000 80 D34 0.01866 0.11056 0.000001000.00000 81 D35 -0.23047 -0.07826 0.000001000.00000 82 D36 -0.10935 -0.06675 0.000001000.00000 83 D37 0.10037 -0.07501 0.000001000.00000 84 D38 0.26076 0.10885 0.000001000.00000 85 D39 0.01382 -0.09253 0.000001000.00000 86 D40 -0.02638 -0.08626 0.000001000.00000 87 D41 0.13400 0.09760 0.000001000.00000 88 D42 -0.11293 -0.10378 0.000001000.00000 RFO step: Lambda0=2.337173800D-07 Lambda=-7.11917018D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00018225 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63306 0.00001 0.00000 -0.00022 -0.00022 2.63284 R2 4.16887 -0.00006 0.00000 0.00094 0.00094 4.16981 R3 2.05410 0.00000 0.00000 -0.00001 -0.00001 2.05409 R4 2.05385 0.00000 0.00000 -0.00001 -0.00001 2.05385 R5 2.63264 -0.00006 0.00000 0.00014 0.00014 2.63278 R6 2.06189 0.00001 0.00000 0.00002 0.00002 2.06190 R7 4.17158 0.00008 0.00000 -0.00129 -0.00129 4.17029 R8 2.05408 0.00000 0.00000 0.00001 0.00001 2.05409 R9 2.05382 0.00000 0.00000 0.00001 0.00001 2.05383 R10 2.63261 -0.00005 0.00000 0.00015 0.00015 2.63275 R11 2.05382 0.00000 0.00000 0.00001 0.00001 2.05382 R12 2.05407 0.00000 0.00000 0.00001 0.00001 2.05409 R13 2.63306 0.00002 0.00000 -0.00019 -0.00019 2.63286 R14 2.06189 0.00001 0.00000 0.00002 0.00002 2.06191 R15 2.05384 0.00000 0.00000 0.00000 0.00000 2.05384 R16 2.05410 0.00000 0.00000 0.00000 0.00000 2.05409 A1 1.80663 0.00001 0.00000 -0.00018 -0.00018 1.80645 A2 2.08963 -0.00001 0.00000 0.00002 0.00002 2.08965 A3 2.07561 0.00000 0.00000 0.00012 0.00012 2.07573 A4 1.77933 0.00000 0.00000 0.00001 0.00001 1.77934 A5 1.57997 0.00001 0.00000 -0.00017 -0.00017 1.57980 A6 1.99707 0.00000 0.00000 0.00004 0.00004 1.99712 A7 2.13399 -0.00002 0.00000 -0.00003 -0.00003 2.13396 A8 2.04461 0.00001 0.00000 0.00002 0.00002 2.04463 A9 2.04467 0.00001 0.00000 -0.00002 -0.00002 2.04464 A10 1.80608 0.00000 0.00000 0.00025 0.00025 1.80633 A11 2.08980 0.00000 0.00000 -0.00018 -0.00018 2.08961 A12 2.07599 0.00000 0.00000 -0.00011 -0.00011 2.07588 A13 1.77958 -0.00001 0.00000 0.00006 0.00006 1.77964 A14 1.57883 0.00001 0.00000 0.00047 0.00047 1.57930 A15 1.99726 0.00000 0.00000 -0.00011 -0.00011 1.99716 A16 1.80602 -0.00001 0.00000 0.00024 0.00024 1.80626 A17 1.57920 0.00000 0.00000 0.00038 0.00038 1.57958 A18 1.77906 0.00002 0.00000 0.00019 0.00019 1.77925 A19 2.07614 0.00000 0.00000 -0.00016 -0.00016 2.07598 A20 2.08971 0.00000 0.00000 -0.00013 -0.00013 2.08958 A21 1.99731 0.00000 0.00000 -0.00012 -0.00012 1.99719 A22 2.13424 -0.00002 0.00000 -0.00009 -0.00009 2.13415 A23 2.04456 0.00000 0.00000 0.00000 0.00000 2.04456 A24 2.04443 0.00002 0.00000 0.00007 0.00007 2.04451 A25 1.80646 0.00002 0.00000 -0.00013 -0.00013 1.80632 A26 1.57984 0.00001 0.00000 -0.00018 -0.00018 1.57966 A27 1.77982 -0.00002 0.00000 -0.00009 -0.00009 1.77973 A28 2.07580 0.00000 0.00000 0.00009 0.00009 2.07589 A29 2.08941 -0.00001 0.00000 0.00006 0.00006 2.08947 A30 1.99701 0.00000 0.00000 0.00006 0.00006 1.99707 D1 1.12064 0.00001 0.00000 -0.00013 -0.00013 1.12051 D2 -1.64530 0.00001 0.00000 -0.00004 -0.00004 -1.64534 D3 3.08383 0.00001 0.00000 -0.00023 -0.00023 3.08359 D4 0.31789 0.00001 0.00000 -0.00014 -0.00014 0.31774 D5 -0.59421 -0.00001 0.00000 0.00014 0.00014 -0.59407 D6 2.92303 0.00000 0.00000 0.00023 0.00023 2.92326 D7 -0.00036 0.00000 0.00000 -0.00008 -0.00008 -0.00044 D8 -2.09447 0.00000 0.00000 -0.00010 -0.00010 -2.09458 D9 2.17944 0.00000 0.00000 -0.00011 -0.00011 2.17933 D10 -2.18025 0.00001 0.00000 -0.00003 -0.00003 -2.18028 D11 2.00882 0.00000 0.00000 -0.00005 -0.00005 2.00877 D12 -0.00046 0.00000 0.00000 -0.00006 -0.00006 -0.00051 D13 2.09362 0.00001 0.00000 -0.00004 -0.00004 2.09359 D14 -0.00049 0.00000 0.00000 -0.00006 -0.00006 -0.00055 D15 -2.00977 0.00000 0.00000 -0.00006 -0.00006 -2.00983 D16 -1.12015 0.00000 0.00000 0.00003 0.00003 -1.12012 D17 -3.08334 0.00001 0.00000 -0.00014 -0.00014 -3.08349 D18 0.59315 0.00001 0.00000 0.00070 0.00070 0.59385 D19 1.64578 0.00000 0.00000 -0.00005 -0.00005 1.64572 D20 -0.31742 0.00000 0.00000 -0.00023 -0.00022 -0.31764 D21 -2.92411 0.00001 0.00000 0.00062 0.00062 -2.92349 D22 -0.00011 0.00000 0.00000 -0.00015 -0.00015 -0.00026 D23 2.09412 0.00000 0.00000 -0.00017 -0.00017 2.09394 D24 -2.17972 0.00000 0.00000 -0.00019 -0.00019 -2.17991 D25 2.17985 0.00000 0.00000 -0.00022 -0.00022 2.17963 D26 -2.00912 0.00000 0.00000 -0.00024 -0.00024 -2.00936 D27 0.00024 0.00000 0.00000 -0.00026 -0.00026 -0.00002 D28 -2.09407 0.00000 0.00000 -0.00021 -0.00021 -2.09428 D29 0.00015 0.00000 0.00000 -0.00023 -0.00023 -0.00008 D30 2.00950 0.00000 0.00000 -0.00025 -0.00025 2.00925 D31 1.12033 -0.00001 0.00000 0.00010 0.00010 1.12044 D32 -1.64545 -0.00001 0.00000 0.00014 0.00014 -1.64532 D33 -0.59342 0.00000 0.00000 -0.00044 -0.00044 -0.59386 D34 2.92398 0.00000 0.00000 -0.00041 -0.00041 2.92357 D35 3.08280 0.00001 0.00000 0.00044 0.00044 3.08324 D36 0.31701 0.00001 0.00000 0.00048 0.00048 0.31749 D37 -1.12033 -0.00001 0.00000 0.00020 0.00020 -1.12013 D38 0.59433 0.00001 0.00000 -0.00007 -0.00007 0.59426 D39 -3.08391 0.00000 0.00000 0.00037 0.00037 -3.08353 D40 1.64548 -0.00001 0.00000 0.00015 0.00015 1.64563 D41 -2.92305 0.00001 0.00000 -0.00012 -0.00012 -2.92316 D42 -0.31809 0.00000 0.00000 0.00032 0.00032 -0.31777 Item Value Threshold Converged? Maximum Force 0.000081 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.000607 0.001800 YES RMS Displacement 0.000182 0.001200 YES Predicted change in Energy= 8.126405D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3934 1.3335 1.5042 -DE/DX = 0.0 ! ! R2 R(1,6) 2.2061 3.3704 1.5484 -DE/DX = -0.0001 ! ! R3 R(1,7) 1.087 1.0868 1.0997 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0869 1.0885 1.0979 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3931 1.5042 1.3335 -DE/DX = -0.0001 ! ! R6 R(2,8) 1.0911 1.0918 1.0918 -DE/DX = 0.0 ! ! R7 R(3,4) 2.2075 1.5484 3.3704 -DE/DX = 0.0001 ! ! R8 R(3,13) 1.087 1.0997 1.0868 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0868 1.0979 1.0885 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3931 1.5042 1.3335 -DE/DX = -0.0001 ! ! R11 R(4,15) 1.0868 1.0979 1.0885 -DE/DX = 0.0 ! ! R12 R(4,16) 1.087 1.0997 1.0868 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3934 1.3335 1.5042 -DE/DX = 0.0 ! ! R14 R(5,9) 1.0911 1.0918 1.0918 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0868 1.0885 1.0997 -DE/DX = 0.0 ! ! R16 R(6,11) 1.087 1.0868 1.0979 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.5122 60.836 100.0 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.7269 121.8744 112.8934 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.9239 121.639 113.0544 -DE/DX = 0.0 ! ! A4 A(6,1,7) 101.9478 98.0621 111.4189 -DE/DX = 0.0 ! ! A5 A(6,1,12) 90.5255 112.1496 112.9084 -DE/DX = 0.0 ! ! A6 A(7,1,12) 114.4238 116.4859 106.6687 -DE/DX = 0.0 ! ! A7 A(1,2,3) 122.2684 125.2776 125.2776 -DE/DX = 0.0 ! ! A8 A(1,2,8) 117.1476 118.9969 115.7213 -DE/DX = 0.0 ! ! A9 A(3,2,8) 117.1508 115.7213 118.9969 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.4808 100.0 60.836 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.7365 112.8934 121.8744 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.9453 113.0544 121.639 -DE/DX = 0.0 ! ! A13 A(4,3,13) 101.9623 111.4189 98.0621 -DE/DX = 0.0 ! ! A14 A(4,3,14) 90.4604 112.9084 112.1496 -DE/DX = 0.0 ! ! A15 A(13,3,14) 114.4347 106.6687 116.4859 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.4775 100.0 60.836 -DE/DX = 0.0 ! ! A17 A(3,4,15) 90.4816 112.9084 112.1496 -DE/DX = 0.0 ! ! A18 A(3,4,16) 101.9327 111.4189 98.0621 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.9541 113.0544 121.639 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.7317 112.8934 121.8744 -DE/DX = 0.0 ! ! A21 A(15,4,16) 114.4377 106.6687 116.4859 -DE/DX = 0.0 ! ! A22 A(4,5,6) 122.283 125.2776 125.2776 -DE/DX = 0.0 ! ! A23 A(4,5,9) 117.1445 115.7213 118.9969 -DE/DX = 0.0 ! ! A24 A(6,5,9) 117.1375 118.9969 115.7213 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.5023 60.836 100.0 -DE/DX = 0.0 ! ! A26 A(1,6,10) 90.5179 112.1496 111.4189 -DE/DX = 0.0 ! ! A27 A(1,6,11) 101.9762 98.0621 112.9084 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.9348 121.639 112.8934 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.7146 121.8744 113.0544 -DE/DX = 0.0 ! ! A30 A(10,6,11) 114.4204 116.4859 106.6687 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.2081 98.6971 118.7766 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -94.2686 -80.5287 -60.4718 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 176.6903 179.6126 -122.7349 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 18.2137 0.3868 58.0168 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -34.046 -0.7011 -1.5293 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 167.4774 -179.9269 179.2224 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -0.0206 0.0 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -120.0046 -114.9241 119.5704 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 124.8725 122.1211 -120.4116 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -124.9191 -122.1211 -119.5704 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) 115.0969 122.9548 0.0 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) -0.0261 0.0 120.018 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) 119.9557 114.9241 120.4116 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) -0.0283 0.0 -120.018 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) -115.1513 -122.9548 0.0 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -64.18 -118.7766 -98.6971 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) -176.6626 122.7349 -179.6126 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) 33.985 1.5293 0.7011 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) 94.296 60.4718 80.5287 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) -18.1865 -58.0168 -0.3868 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) -167.539 -179.2224 179.9269 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) -0.0061 0.0 0.0 -DE/DX = 0.0 ! ! D23 D(2,3,4,15) 119.984 120.4116 114.9241 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) -124.8886 -119.5704 -122.1211 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) 124.896 119.5704 122.1211 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) -115.1139 -120.018 -122.9548 -DE/DX = 0.0 ! ! D27 D(13,3,4,16) 0.0135 0.0 0.0 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) -119.9815 -120.4116 -114.9241 -DE/DX = 0.0 ! ! D29 D(14,3,4,15) 0.0085 0.0 0.0 -DE/DX = 0.0 ! ! D30 D(14,3,4,16) 115.1359 120.018 122.9548 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 64.1905 118.7766 98.6971 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) -94.2775 -60.4718 -80.5287 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) -34.0006 -1.5293 -0.7011 -DE/DX = 0.0 ! ! D34 D(15,4,5,9) 167.5314 179.2224 -179.9269 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) 176.6313 -122.7349 179.6126 -DE/DX = 0.0 ! ! D36 D(16,4,5,9) 18.1634 58.0168 0.3868 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -64.1903 -98.6971 -118.7766 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) 34.0525 0.7011 122.7349 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) -176.6948 -179.6126 1.5293 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) 94.2791 80.5287 60.4718 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) -167.4782 179.9269 -58.0168 -DE/DX = 0.0 ! ! D42 D(9,5,6,11) -18.2255 -0.3868 -179.2224 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.166978 2.642800 0.985207 2 6 0 -0.901858 1.807690 0.666424 3 6 0 -0.795977 0.418955 0.698525 4 6 0 0.688985 -0.020432 -0.874659 5 6 0 1.019875 1.239022 -1.369690 6 6 0 1.650770 2.203989 -0.587227 7 1 0 0.054898 3.720178 0.894495 8 1 0 -1.700509 2.232177 0.056116 9 1 0 0.472193 1.589088 -2.246050 10 1 0 2.367763 1.884828 0.164631 11 1 0 1.841389 3.191565 -0.999396 12 1 0 0.870475 2.327073 1.751140 13 1 0 -1.639301 -0.193342 0.389642 14 1 0 -0.154797 -0.042573 1.444906 15 1 0 1.342112 -0.485658 -0.141041 16 1 0 0.148236 -0.722184 -1.504450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393356 0.000000 3 C 2.440278 1.393136 0.000000 4 C 3.290046 2.871890 2.207506 0.000000 5 C 2.871161 2.856957 2.871818 1.393115 0.000000 6 C 2.206070 2.871342 3.290300 2.440430 1.393355 7 H 1.086984 2.150584 3.414743 4.186185 3.494831 8 H 2.125871 1.091104 2.125710 3.413250 3.227966 9 H 3.412402 3.227741 3.412915 2.125621 1.091104 10 H 2.468061 3.308802 3.527475 2.743800 2.141963 11 H 2.653950 3.495064 4.186407 3.414751 2.150448 12 H 1.086852 2.141853 2.743351 3.526832 3.308437 13 H 3.414827 2.150479 1.086974 2.655047 3.495445 14 H 2.743371 2.141870 1.086832 2.468368 3.308215 15 H 3.526560 3.308602 2.468728 1.086832 2.141947 16 H 4.185912 3.495090 2.654587 1.086969 2.150406 6 7 8 9 10 6 C 0.000000 7 H 2.653514 0.000000 8 H 3.412588 2.449179 0.000000 9 H 2.125757 3.818207 3.230196 0.000000 10 H 1.086845 3.041473 4.084515 3.080913 0.000000 11 H 1.086980 2.656653 3.818321 2.448832 1.827454 12 H 2.468192 1.827499 3.080920 4.084211 2.225862 13 H 4.186411 4.294279 2.449108 3.818683 4.519512 14 H 3.526566 3.808572 3.080982 4.083942 3.423052 15 H 2.743820 4.518663 4.084487 3.080972 2.600885 16 H 3.414879 5.049577 3.818570 2.448856 3.809021 11 12 13 14 15 11 H 0.000000 12 H 3.042281 0.000000 13 H 5.049973 3.808562 0.000000 14 H 4.518740 2.600035 1.827585 0.000000 15 H 3.808939 3.422608 3.042350 2.225373 0.000000 16 H 4.294098 4.518679 2.657545 3.041775 1.827612 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 -1.102455 1.220574 0.177117 2 6 0 -1.428513 0.000602 -0.411776 3 6 0 -1.104300 -1.219703 0.176924 4 6 0 1.103206 -1.220627 0.177081 5 6 0 1.428444 -0.000658 -0.411703 6 6 0 1.103615 1.219803 0.176853 7 1 0 -1.327222 2.147725 -0.343849 8 1 0 -1.615232 0.000814 -1.486785 9 1 0 1.614964 -0.000771 -1.486746 10 1 0 1.113597 1.300115 1.260681 11 1 0 1.329431 2.146458 -0.344532 12 1 0 -1.112265 1.300358 1.260992 13 1 0 -1.329946 -2.146553 -0.344175 14 1 0 -1.113142 -1.299676 1.260774 15 1 0 1.112231 -1.300769 1.260917 16 1 0 1.327600 -2.147640 -0.344260 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4420337 3.5668927 2.2801672 ********************************************************************** 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 -- -10.18445 -10.18445 -10.18441 -10.18440 -10.17265 Alpha occ. eigenvalues -- -10.17263 -0.79548 -0.75757 -0.68438 -0.63889 Alpha occ. eigenvalues -- -0.56260 -0.52546 -0.47615 -0.44914 -0.43520 Alpha occ. eigenvalues -- -0.39885 -0.37908 -0.36754 -0.35436 -0.34036 Alpha occ. eigenvalues -- -0.33398 -0.22862 -0.21277 Alpha virt. eigenvalues -- 0.00179 0.00837 0.09662 0.11580 0.12928 Alpha virt. eigenvalues -- 0.13494 0.14031 0.17728 0.18743 0.19108 Alpha virt. eigenvalues -- 0.19579 0.23225 0.23469 0.26877 0.32845 Alpha virt. eigenvalues -- 0.36268 0.40853 0.48514 0.49953 0.54637 Alpha virt. eigenvalues -- 0.55114 0.55846 0.58264 0.60936 0.62010 Alpha virt. eigenvalues -- 0.64532 0.64806 0.67152 0.70481 0.72810 Alpha virt. eigenvalues -- 0.78203 0.79565 0.83971 0.85407 0.87105 Alpha virt. eigenvalues -- 0.87700 0.88170 0.89978 0.91141 0.92632 Alpha virt. eigenvalues -- 0.94172 0.95474 0.98042 1.01392 1.09296 Alpha virt. eigenvalues -- 1.13656 1.21503 1.21866 1.27802 1.42531 Alpha virt. eigenvalues -- 1.53000 1.53099 1.53246 1.60684 1.64511 Alpha virt. eigenvalues -- 1.73580 1.78203 1.81249 1.86669 1.89396 Alpha virt. eigenvalues -- 1.96340 2.01941 2.05455 2.05802 2.06400 Alpha virt. eigenvalues -- 2.07088 2.13696 2.17975 2.25898 2.25990 Alpha virt. eigenvalues -- 2.30126 2.31340 2.35461 2.50915 2.51910 Alpha virt. eigenvalues -- 2.56669 2.58135 2.76022 2.81150 2.85099 Alpha virt. eigenvalues -- 2.89338 4.11764 4.27092 4.29061 4.38718 Alpha virt. eigenvalues -- 4.42739 4.53560 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092674 0.566289 -0.042799 -0.021190 -0.023341 0.107991 2 C 0.566289 4.723730 0.566801 -0.023277 -0.041556 -0.023333 3 C -0.042799 0.566801 5.092558 0.107374 -0.023272 -0.021175 4 C -0.021190 -0.023277 0.107374 5.092554 0.566827 -0.042813 5 C -0.023341 -0.041556 -0.023272 0.566827 4.723713 0.566284 6 C 0.107991 -0.023333 -0.021175 -0.042813 0.566284 5.092687 7 H 0.364837 -0.025869 0.005210 0.000207 0.000375 -0.007208 8 H -0.054249 0.377111 -0.054229 0.000337 -0.001129 0.000342 9 H 0.000340 -0.001126 0.000338 -0.054229 0.377111 -0.054253 10 H -0.013132 -0.001337 0.001182 -0.008931 -0.035399 0.370456 11 H -0.007202 0.000375 0.000207 0.005211 -0.025870 0.364837 12 H 0.370457 -0.035400 -0.008941 0.001184 -0.001341 -0.013128 13 H 0.005210 -0.025864 0.364842 -0.007148 0.000374 0.000206 14 H -0.008941 -0.035409 0.370471 -0.013095 -0.001345 0.001183 15 H 0.001182 -0.001342 -0.013090 0.370475 -0.035406 -0.008935 16 H 0.000207 0.000374 -0.007149 0.364844 -0.025861 0.005211 7 8 9 10 11 12 1 C 0.364837 -0.054249 0.000340 -0.013132 -0.007202 0.370457 2 C -0.025869 0.377111 -0.001126 -0.001337 0.000375 -0.035400 3 C 0.005210 -0.054229 0.000338 0.001182 0.000207 -0.008941 4 C 0.000207 0.000337 -0.054229 -0.008931 0.005211 0.001184 5 C 0.000375 -0.001129 0.377111 -0.035399 -0.025870 -0.001341 6 C -0.007208 0.000342 -0.054253 0.370456 0.364837 -0.013128 7 H 0.567521 -0.007033 0.000054 0.000863 -0.001474 -0.041528 8 H -0.007033 0.617631 -0.000315 -0.000052 0.000054 0.005751 9 H 0.000054 -0.000315 0.617652 0.005751 -0.007039 -0.000052 10 H 0.000863 -0.000052 0.005751 0.575635 -0.041531 -0.003866 11 H -0.001474 0.000054 -0.007039 -0.041531 0.567536 0.000864 12 H -0.041528 0.005751 -0.000052 -0.003866 0.000864 0.575638 13 H -0.000208 -0.007038 0.000054 -0.000008 -0.000002 -0.000054 14 H -0.000054 0.005752 -0.000051 -0.000174 -0.000008 0.005004 15 H -0.000008 -0.000051 0.005752 0.004998 -0.000054 -0.000174 16 H -0.000002 0.000054 -0.007044 -0.000054 -0.000208 -0.000008 13 14 15 16 1 C 0.005210 -0.008941 0.001182 0.000207 2 C -0.025864 -0.035409 -0.001342 0.000374 3 C 0.364842 0.370471 -0.013090 -0.007149 4 C -0.007148 -0.013095 0.370475 0.364844 5 C 0.000374 -0.001345 -0.035406 -0.025861 6 C 0.000206 0.001183 -0.008935 0.005211 7 H -0.000208 -0.000054 -0.000008 -0.000002 8 H -0.007038 0.005752 -0.000051 0.000054 9 H 0.000054 -0.000051 0.005752 -0.007044 10 H -0.000008 -0.000174 0.004998 -0.000054 11 H -0.000002 -0.000008 -0.000054 -0.000208 12 H -0.000054 0.005004 -0.000174 -0.000008 13 H 0.567498 -0.041545 0.000859 -0.001468 14 H -0.041545 0.575639 -0.003856 0.000859 15 H 0.000859 -0.003856 0.575628 -0.041546 16 H -0.001468 0.000859 -0.041546 0.567491 Mulliken charges: 1 1 C -0.338333 2 C -0.020166 3 C -0.338327 4 C -0.338328 5 C -0.020165 6 C -0.338350 7 H 0.144316 8 H 0.117064 9 H 0.117059 10 H 0.145600 11 H 0.144304 12 H 0.145594 13 H 0.144291 14 H 0.145571 15 H 0.145568 16 H 0.144302 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.048423 2 C 0.096898 3 C -0.048465 4 C -0.048458 5 C 0.096894 6 C -0.048446 Electronic spatial extent (au): = 605.5642 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.0003 Z= 0.0612 Tot= 0.0612 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.4843 YY= -35.5678 ZZ= -35.6118 XY= 0.0039 XZ= 0.0005 YZ= -0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.5963 YY= 2.3201 ZZ= 2.2762 XY= 0.0039 XZ= 0.0005 YZ= -0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0010 YYY= -0.0051 ZZZ= 1.2144 XYY= -0.0006 XXY= 0.0050 XXZ= -2.5331 XZZ= 0.0004 YZZ= -0.0005 YYZ= -1.5463 XYZ= -0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -436.1628 YYYY= -319.1308 ZZZZ= -94.8248 XXXY= 0.0287 XXXZ= 0.0034 YYYX= 0.0109 YYYZ= 0.0001 ZZZX= 0.0016 ZZZY= -0.0011 XXYY= -119.4816 XXZZ= -79.0201 YYZZ= -70.2677 XXYZ= 0.0036 YYXZ= 0.0006 ZZXY= 0.0005 N-N= 2.251421228215D+02 E-N=-9.924316098875D+02 KE= 2.321693804154D+02 1|1| IMPERIAL COLLEGE-CHWS-282|FTS|RB3LYP|6-31G(d)|C6H10|QL811|12-Mar- 2014|0||# opt=qst2 freq b3lyp/6-31g(d) geom=connectivity||ANTI215hexad ieneOPTDFT||0,1|C,0.1669775492,2.6427999831,0.9852071504|C,-0.90185824 74,1.8076900715,0.6664244457|C,-0.7959768482,0.4189548206,0.6985246442 |C,0.688985222,-0.0204324147,-0.874659355|C,1.0198752664,1.239022425,- 1.3696896397|C,1.6507704908,2.2039886626,-0.587226649|H,0.054898116,3. 7201783702,0.8944945858|H,-1.7005086327,2.2321771103,0.0561162758|H,0. 4721932758,1.5890878155,-2.2460498991|H,2.3677631687,1.8848281965,0.16 46305391|H,1.8413892874,3.191564963,-0.9993962682|H,0.8704753495,2.327 072505,1.7511402372|H,-1.6393011553,-0.1933420936,0.3896422885|H,-0.15 47965184,-0.0425725968,1.4449055632|H,1.3421117002,-0.4856579454,-0.14 10413581|H,0.148236026,-0.722184293,-1.5044495808||Version=EM64W-G09Re vD.01|State=1-A|HF=-234.5430932|RMSD=7.125e-009|RMSF=3.006e-005|Dipole =0.0150995,-0.0085544,0.0166954|Quadrupole=-0.614008,1.5171561,-0.9031 481,0.6957978,2.4507005,-0.7219648|PG=C01 [X(C6H10)]||@ LORD, MAN... WERE YE BUT WHYLES WHERE I AM, THE GENTILES YE WAD NE'ER ENVY 'EM. IT'S TRUE, THEY NEEDNA STARVE OR SWEAT, THRO' WINTER'S CAULD OR SIMMER'S HEAT... THEY'VE NAE SAIR WARK TO CRAZE THEIR BANES, AND FILL AULD AGE WITH GRIPS AN' GRANES... BUT HUMAN BODIES ARE SIC FOOLS FOR A' THEIR COLLEGES AND SCHOOLS, THAT WHEN NAE REAL ILLS PERPLEX THEM, THEY MAK ENOW THEMSELVES TO VEX THEM, AN' AYE THE LESS THEY HAE TO STURT THEM, IN LIKE PROPORTION LESS WILL HURT THEM.... (ROBERT BURNS 'THE TWA DOGS') Job cpu time: 0 days 0 hours 4 minutes 31.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 12 22:22:29 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\ql811\Desktop\COMPPHY\Cope Rearragement Tutorial\Optimisationchairboat\B3LYP OPTIMISATIONS\qloQSTt2trial2modifiedOPTFREQB3LYP.chk" ---------------------- ANTI215hexadieneOPTDFT ---------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.1669775492,2.6427999831,0.9852071504 C,0,-0.9018582474,1.8076900715,0.6664244457 C,0,-0.7959768482,0.4189548206,0.6985246442 C,0,0.688985222,-0.0204324147,-0.874659355 C,0,1.0198752664,1.239022425,-1.3696896397 C,0,1.6507704908,2.2039886626,-0.587226649 H,0,0.054898116,3.7201783702,0.8944945858 H,0,-1.7005086327,2.2321771103,0.0561162758 H,0,0.4721932758,1.5890878155,-2.2460498991 H,0,2.3677631687,1.8848281965,0.1646305391 H,0,1.8413892874,3.191564963,-0.9993962682 H,0,0.8704753495,2.327072505,1.7511402372 H,0,-1.6393011553,-0.1933420936,0.3896422885 H,0,-0.1547965184,-0.0425725968,1.4449055632 H,0,1.3421117002,-0.4856579454,-0.1410413581 H,0,0.148236026,-0.722184293,-1.5044495808 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3934 calculate D2E/DX2 analytically ! ! R2 R(1,6) 2.2061 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.087 calculate D2E/DX2 analytically ! ! R4 R(1,12) 1.0869 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3931 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) 1.3931 calculate D2E/DX2 analytically ! ! R11 R(4,15) 1.0868 calculate D2E/DX2 analytically ! ! R12 R(4,16) 1.087 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3934 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) 103.5122 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.7269 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 118.9239 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 101.9478 calculate D2E/DX2 analytically ! ! A5 A(6,1,12) 90.5255 calculate D2E/DX2 analytically ! ! A6 A(7,1,12) 114.4238 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 122.2684 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 117.1476 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 117.1508 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 103.4808 calculate D2E/DX2 analytically ! ! A11 A(2,3,13) 119.7365 calculate D2E/DX2 analytically ! ! A12 A(2,3,14) 118.9453 calculate D2E/DX2 analytically ! ! A13 A(4,3,13) 101.9623 calculate D2E/DX2 analytically ! ! A14 A(4,3,14) 90.4604 calculate D2E/DX2 analytically ! ! A15 A(13,3,14) 114.4347 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 103.4775 calculate D2E/DX2 analytically ! ! A17 A(3,4,15) 90.4816 calculate D2E/DX2 analytically ! ! A18 A(3,4,16) 101.9327 calculate D2E/DX2 analytically ! ! A19 A(5,4,15) 118.9541 calculate D2E/DX2 analytically ! ! A20 A(5,4,16) 119.7317 calculate D2E/DX2 analytically ! ! A21 A(15,4,16) 114.4377 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 122.283 calculate D2E/DX2 analytically ! ! A23 A(4,5,9) 117.1445 calculate D2E/DX2 analytically ! ! A24 A(6,5,9) 117.1375 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 103.5023 calculate D2E/DX2 analytically ! ! A26 A(1,6,10) 90.5179 calculate D2E/DX2 analytically ! ! A27 A(1,6,11) 101.9762 calculate D2E/DX2 analytically ! ! A28 A(5,6,10) 118.9348 calculate D2E/DX2 analytically ! ! A29 A(5,6,11) 119.7146 calculate D2E/DX2 analytically ! ! A30 A(10,6,11) 114.4204 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 64.2081 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -94.2686 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 176.6903 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 18.2137 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,3) -34.046 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,8) 167.4774 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -0.0206 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) -120.0046 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) 124.8725 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) -124.9191 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,10) 115.0969 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,11) -0.0261 calculate D2E/DX2 analytically ! ! D13 D(12,1,6,5) 119.9557 calculate D2E/DX2 analytically ! ! D14 D(12,1,6,10) -0.0283 calculate D2E/DX2 analytically ! ! D15 D(12,1,6,11) -115.1513 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -64.18 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,13) -176.6626 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,14) 33.985 calculate D2E/DX2 analytically ! ! D19 D(8,2,3,4) 94.296 calculate D2E/DX2 analytically ! ! D20 D(8,2,3,13) -18.1865 calculate D2E/DX2 analytically ! ! D21 D(8,2,3,14) -167.539 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,5) -0.0061 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,15) 119.984 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,16) -124.8886 calculate D2E/DX2 analytically ! ! D25 D(13,3,4,5) 124.896 calculate D2E/DX2 analytically ! ! D26 D(13,3,4,15) -115.1139 calculate D2E/DX2 analytically ! ! D27 D(13,3,4,16) 0.0135 calculate D2E/DX2 analytically ! ! D28 D(14,3,4,5) -119.9815 calculate D2E/DX2 analytically ! ! D29 D(14,3,4,15) 0.0085 calculate D2E/DX2 analytically ! ! D30 D(14,3,4,16) 115.1359 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) 64.1905 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,9) -94.2775 calculate D2E/DX2 analytically ! ! D33 D(15,4,5,6) -34.0006 calculate D2E/DX2 analytically ! ! D34 D(15,4,5,9) 167.5314 calculate D2E/DX2 analytically ! ! D35 D(16,4,5,6) 176.6313 calculate D2E/DX2 analytically ! ! D36 D(16,4,5,9) 18.1634 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,1) -64.1903 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,10) 34.0525 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,11) -176.6948 calculate D2E/DX2 analytically ! ! D40 D(9,5,6,1) 94.2791 calculate D2E/DX2 analytically ! ! D41 D(9,5,6,10) -167.4782 calculate D2E/DX2 analytically ! ! D42 D(9,5,6,11) -18.2255 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 0.166978 2.642800 0.985207 2 6 0 -0.901858 1.807690 0.666424 3 6 0 -0.795977 0.418955 0.698525 4 6 0 0.688985 -0.020432 -0.874659 5 6 0 1.019875 1.239022 -1.369690 6 6 0 1.650770 2.203989 -0.587227 7 1 0 0.054898 3.720178 0.894495 8 1 0 -1.700509 2.232177 0.056116 9 1 0 0.472193 1.589088 -2.246050 10 1 0 2.367763 1.884828 0.164631 11 1 0 1.841389 3.191565 -0.999396 12 1 0 0.870475 2.327073 1.751140 13 1 0 -1.639301 -0.193342 0.389642 14 1 0 -0.154797 -0.042573 1.444906 15 1 0 1.342112 -0.485658 -0.141041 16 1 0 0.148236 -0.722184 -1.504450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393356 0.000000 3 C 2.440278 1.393136 0.000000 4 C 3.290046 2.871890 2.207506 0.000000 5 C 2.871161 2.856957 2.871818 1.393115 0.000000 6 C 2.206070 2.871342 3.290300 2.440430 1.393355 7 H 1.086984 2.150584 3.414743 4.186185 3.494831 8 H 2.125871 1.091104 2.125710 3.413250 3.227966 9 H 3.412402 3.227741 3.412915 2.125621 1.091104 10 H 2.468061 3.308802 3.527475 2.743800 2.141963 11 H 2.653950 3.495064 4.186407 3.414751 2.150448 12 H 1.086852 2.141853 2.743351 3.526832 3.308437 13 H 3.414827 2.150479 1.086974 2.655047 3.495445 14 H 2.743371 2.141870 1.086832 2.468368 3.308215 15 H 3.526560 3.308602 2.468728 1.086832 2.141947 16 H 4.185912 3.495090 2.654587 1.086969 2.150406 6 7 8 9 10 6 C 0.000000 7 H 2.653514 0.000000 8 H 3.412588 2.449179 0.000000 9 H 2.125757 3.818207 3.230196 0.000000 10 H 1.086845 3.041473 4.084515 3.080913 0.000000 11 H 1.086980 2.656653 3.818321 2.448832 1.827454 12 H 2.468192 1.827499 3.080920 4.084211 2.225862 13 H 4.186411 4.294279 2.449108 3.818683 4.519512 14 H 3.526566 3.808572 3.080982 4.083942 3.423052 15 H 2.743820 4.518663 4.084487 3.080972 2.600885 16 H 3.414879 5.049577 3.818570 2.448856 3.809021 11 12 13 14 15 11 H 0.000000 12 H 3.042281 0.000000 13 H 5.049973 3.808562 0.000000 14 H 4.518740 2.600035 1.827585 0.000000 15 H 3.808939 3.422608 3.042350 2.225373 0.000000 16 H 4.294098 4.518679 2.657545 3.041775 1.827612 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 -1.102455 1.220574 0.177117 2 6 0 -1.428513 0.000602 -0.411776 3 6 0 -1.104300 -1.219703 0.176924 4 6 0 1.103206 -1.220627 0.177081 5 6 0 1.428444 -0.000658 -0.411703 6 6 0 1.103615 1.219803 0.176853 7 1 0 -1.327222 2.147725 -0.343849 8 1 0 -1.615232 0.000814 -1.486785 9 1 0 1.614964 -0.000771 -1.486746 10 1 0 1.113597 1.300115 1.260681 11 1 0 1.329431 2.146458 -0.344532 12 1 0 -1.112265 1.300358 1.260992 13 1 0 -1.329946 -2.146553 -0.344175 14 1 0 -1.113142 -1.299676 1.260774 15 1 0 1.112231 -1.300769 1.260917 16 1 0 1.327600 -2.147640 -0.344260 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4420337 3.5668927 2.2801672 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 225.1421228215 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\ql811\Desktop\COMPPHY\Cope Rearragement Tutorial\Optimisationchairboat\B3LYP OPTIMISATIONS\qloQSTt2trial2modifiedOPTFREQB3LYP.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) = -234.543093156 A.U. after 1 cycles NFock= 1 Conv=0.61D-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 8.41D+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 7.94D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.18D-04 2.92D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 7.77D-08 6.28D-05. 22 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 4.11D-11 1.78D-06. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 2.08D-14 4.17D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-14 Solved reduced A of dimension 265 with 51 vectors. Isotropic polarizability for W= 0.000000 69.67 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 -- -10.18445 -10.18445 -10.18441 -10.18440 -10.17265 Alpha occ. eigenvalues -- -10.17263 -0.79548 -0.75757 -0.68438 -0.63889 Alpha occ. eigenvalues -- -0.56260 -0.52546 -0.47615 -0.44914 -0.43520 Alpha occ. eigenvalues -- -0.39885 -0.37908 -0.36754 -0.35436 -0.34036 Alpha occ. eigenvalues -- -0.33398 -0.22862 -0.21277 Alpha virt. eigenvalues -- 0.00179 0.00837 0.09662 0.11580 0.12928 Alpha virt. eigenvalues -- 0.13494 0.14031 0.17728 0.18743 0.19108 Alpha virt. eigenvalues -- 0.19579 0.23225 0.23469 0.26877 0.32845 Alpha virt. eigenvalues -- 0.36268 0.40853 0.48514 0.49953 0.54637 Alpha virt. eigenvalues -- 0.55114 0.55846 0.58264 0.60936 0.62010 Alpha virt. eigenvalues -- 0.64532 0.64806 0.67152 0.70481 0.72810 Alpha virt. eigenvalues -- 0.78203 0.79565 0.83971 0.85407 0.87105 Alpha virt. eigenvalues -- 0.87700 0.88170 0.89978 0.91141 0.92632 Alpha virt. eigenvalues -- 0.94172 0.95474 0.98042 1.01392 1.09296 Alpha virt. eigenvalues -- 1.13656 1.21503 1.21866 1.27802 1.42531 Alpha virt. eigenvalues -- 1.53000 1.53099 1.53246 1.60684 1.64511 Alpha virt. eigenvalues -- 1.73580 1.78203 1.81249 1.86669 1.89396 Alpha virt. eigenvalues -- 1.96340 2.01941 2.05455 2.05802 2.06400 Alpha virt. eigenvalues -- 2.07088 2.13696 2.17975 2.25898 2.25990 Alpha virt. eigenvalues -- 2.30126 2.31340 2.35461 2.50915 2.51910 Alpha virt. eigenvalues -- 2.56669 2.58135 2.76022 2.81150 2.85099 Alpha virt. eigenvalues -- 2.89338 4.11764 4.27092 4.29061 4.38718 Alpha virt. eigenvalues -- 4.42739 4.53560 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092674 0.566289 -0.042799 -0.021190 -0.023341 0.107991 2 C 0.566289 4.723731 0.566801 -0.023277 -0.041556 -0.023333 3 C -0.042799 0.566801 5.092559 0.107374 -0.023272 -0.021175 4 C -0.021190 -0.023277 0.107374 5.092553 0.566827 -0.042813 5 C -0.023341 -0.041556 -0.023272 0.566827 4.723712 0.566284 6 C 0.107991 -0.023333 -0.021175 -0.042813 0.566284 5.092686 7 H 0.364837 -0.025869 0.005210 0.000207 0.000375 -0.007208 8 H -0.054249 0.377111 -0.054229 0.000337 -0.001129 0.000342 9 H 0.000340 -0.001126 0.000338 -0.054229 0.377111 -0.054253 10 H -0.013132 -0.001337 0.001182 -0.008931 -0.035399 0.370456 11 H -0.007202 0.000375 0.000207 0.005211 -0.025870 0.364837 12 H 0.370457 -0.035400 -0.008941 0.001184 -0.001341 -0.013128 13 H 0.005210 -0.025864 0.364842 -0.007148 0.000374 0.000206 14 H -0.008941 -0.035409 0.370471 -0.013095 -0.001345 0.001183 15 H 0.001182 -0.001342 -0.013090 0.370475 -0.035406 -0.008935 16 H 0.000207 0.000374 -0.007149 0.364844 -0.025861 0.005211 7 8 9 10 11 12 1 C 0.364837 -0.054249 0.000340 -0.013132 -0.007202 0.370457 2 C -0.025869 0.377111 -0.001126 -0.001337 0.000375 -0.035400 3 C 0.005210 -0.054229 0.000338 0.001182 0.000207 -0.008941 4 C 0.000207 0.000337 -0.054229 -0.008931 0.005211 0.001184 5 C 0.000375 -0.001129 0.377111 -0.035399 -0.025870 -0.001341 6 C -0.007208 0.000342 -0.054253 0.370456 0.364837 -0.013128 7 H 0.567521 -0.007033 0.000054 0.000863 -0.001474 -0.041528 8 H -0.007033 0.617631 -0.000315 -0.000052 0.000054 0.005751 9 H 0.000054 -0.000315 0.617653 0.005751 -0.007039 -0.000052 10 H 0.000863 -0.000052 0.005751 0.575635 -0.041531 -0.003866 11 H -0.001474 0.000054 -0.007039 -0.041531 0.567537 0.000864 12 H -0.041528 0.005751 -0.000052 -0.003866 0.000864 0.575638 13 H -0.000208 -0.007038 0.000054 -0.000008 -0.000002 -0.000054 14 H -0.000054 0.005752 -0.000051 -0.000174 -0.000008 0.005004 15 H -0.000008 -0.000051 0.005752 0.004998 -0.000054 -0.000174 16 H -0.000002 0.000054 -0.007044 -0.000054 -0.000208 -0.000008 13 14 15 16 1 C 0.005210 -0.008941 0.001182 0.000207 2 C -0.025864 -0.035409 -0.001342 0.000374 3 C 0.364842 0.370471 -0.013090 -0.007149 4 C -0.007148 -0.013095 0.370475 0.364844 5 C 0.000374 -0.001345 -0.035406 -0.025861 6 C 0.000206 0.001183 -0.008935 0.005211 7 H -0.000208 -0.000054 -0.000008 -0.000002 8 H -0.007038 0.005752 -0.000051 0.000054 9 H 0.000054 -0.000051 0.005752 -0.007044 10 H -0.000008 -0.000174 0.004998 -0.000054 11 H -0.000002 -0.000008 -0.000054 -0.000208 12 H -0.000054 0.005004 -0.000174 -0.000008 13 H 0.567498 -0.041545 0.000859 -0.001468 14 H -0.041545 0.575639 -0.003856 0.000859 15 H 0.000859 -0.003856 0.575628 -0.041546 16 H -0.001468 0.000859 -0.041546 0.567491 Mulliken charges: 1 1 C -0.338333 2 C -0.020167 3 C -0.338328 4 C -0.338328 5 C -0.020164 6 C -0.338350 7 H 0.144316 8 H 0.117064 9 H 0.117058 10 H 0.145600 11 H 0.144304 12 H 0.145594 13 H 0.144291 14 H 0.145571 15 H 0.145568 16 H 0.144302 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.048423 2 C 0.096897 3 C -0.048465 4 C -0.048458 5 C 0.096894 6 C -0.048446 APT charges: 1 1 C 0.081541 2 C -0.122061 3 C 0.081283 4 C 0.081197 5 C -0.122021 6 C 0.081584 7 H -0.008613 8 H 0.004162 9 H 0.004130 10 H -0.013966 11 H -0.008657 12 H -0.013975 13 H -0.008465 14 H -0.013854 15 H -0.013843 16 H -0.008443 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.058954 2 C -0.117899 3 C 0.058964 4 C 0.058911 5 C -0.117891 6 C 0.058961 Electronic spatial extent (au): = 605.5642 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.0003 Z= 0.0612 Tot= 0.0612 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.4843 YY= -35.5678 ZZ= -35.6118 XY= 0.0039 XZ= 0.0005 YZ= -0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.5963 YY= 2.3201 ZZ= 2.2762 XY= 0.0039 XZ= 0.0005 YZ= -0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0010 YYY= -0.0050 ZZZ= 1.2144 XYY= -0.0006 XXY= 0.0050 XXZ= -2.5331 XZZ= 0.0004 YZZ= -0.0005 YYZ= -1.5463 XYZ= -0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -436.1628 YYYY= -319.1308 ZZZZ= -94.8248 XXXY= 0.0287 XXXZ= 0.0034 YYYX= 0.0109 YYYZ= 0.0001 ZZZX= 0.0016 ZZZY= -0.0011 XXYY= -119.4816 XXZZ= -79.0201 YYZZ= -70.2677 XXYZ= 0.0036 YYXZ= 0.0006 ZZXY= 0.0005 N-N= 2.251421228215D+02 E-N=-9.924316098441D+02 KE= 2.321693804599D+02 Exact polarizability: 72.807 0.008 80.969 0.001 -0.010 55.242 Approx polarizability: 124.896 0.015 140.171 0.003 -0.039 81.661 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 --- -530.3017 -8.3452 0.0006 0.0006 0.0006 15.1193 Low frequencies --- 17.7477 135.5565 261.6983 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 4.5732157 1.2070303 0.5198901 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 -- -530.3017 135.5011 261.6983 Red. masses -- 9.1569 2.2437 6.7685 Frc consts -- 1.5172 0.0243 0.2731 IR Inten -- 0.3373 0.0000 0.2872 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 0.04 0.02 0.11 -0.22 0.17 0.13 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 0.03 -0.02 -0.11 -0.22 -0.17 0.14 -0.02 -0.01 15 1 -0.15 0.04 -0.02 -0.11 0.22 0.17 -0.14 -0.02 -0.01 16 1 0.20 -0.01 -0.02 0.04 -0.04 0.33 -0.28 0.02 -0.01 4 5 6 A A A Frequencies -- 339.2659 384.8161 401.5347 Red. masses -- 4.4911 2.0929 1.7250 Frc consts -- 0.3046 0.1826 0.1639 IR Inten -- 0.0002 6.2692 2.0069 Atom AN X Y Z X Y Z X Y Z 1 6 -0.20 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 -0.03 0.00 -0.12 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 -0.03 0.00 0.12 6 6 -0.20 -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 -0.02 0.04 0.27 8 1 0.00 0.17 0.00 0.53 0.00 -0.07 -0.12 0.00 -0.10 9 1 0.00 -0.17 0.00 0.53 0.00 0.08 -0.10 0.00 0.10 10 1 -0.21 -0.16 -0.05 -0.25 0.05 -0.09 0.08 0.37 -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 0.21 -0.16 0.05 -0.25 -0.05 -0.09 0.08 -0.37 -0.05 16 1 0.24 -0.15 0.04 -0.02 0.00 -0.08 -0.02 0.04 -0.28 7 8 9 A A A Frequencies -- 403.9299 437.0941 747.3889 Red. masses -- 2.0924 1.8400 1.4068 Frc consts -- 0.2011 0.2071 0.4630 IR Inten -- 0.1516 0.0657 0.0136 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 0.16 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 0.13 0.01 -0.03 -0.25 -0.38 0.02 0.13 8 1 0.49 0.00 -0.17 0.30 0.00 0.05 -0.23 0.00 0.06 9 1 -0.49 0.00 -0.17 -0.30 0.00 0.05 0.23 0.00 0.06 10 1 0.17 -0.19 0.06 0.11 0.32 -0.04 -0.22 -0.08 -0.01 11 1 -0.07 0.02 0.12 -0.01 -0.03 -0.25 0.38 0.02 0.13 12 1 -0.17 -0.20 0.06 -0.11 0.33 -0.04 0.22 -0.08 -0.01 13 1 0.07 -0.02 0.13 0.01 0.03 -0.25 -0.38 -0.02 0.13 14 1 -0.17 0.20 0.06 -0.11 -0.33 -0.04 0.22 0.08 -0.01 15 1 0.17 0.19 0.06 0.11 -0.32 -0.04 -0.22 0.08 -0.01 16 1 -0.07 -0.02 0.12 -0.01 0.03 -0.25 0.38 -0.02 0.13 10 11 12 A A A Frequencies -- 769.3185 783.1384 831.6030 Red. masses -- 1.4514 1.1064 1.0966 Frc consts -- 0.5061 0.3998 0.4468 IR Inten -- 39.6681 1.7172 23.2985 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 0.06 0.00 0.00 -0.07 0.00 10 1 0.14 0.03 0.02 0.30 0.19 0.03 0.30 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 0.14 -0.03 0.02 -0.30 0.19 -0.03 -0.30 0.05 -0.02 16 1 -0.39 -0.01 -0.06 0.28 -0.07 0.19 -0.38 -0.06 -0.02 13 14 15 A A A Frequencies -- 864.8270 960.5982 981.7803 Red. masses -- 1.1887 1.0637 1.2357 Frc consts -- 0.5238 0.5783 0.7018 IR Inten -- 0.0001 0.0001 2.4325 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 -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 -0.02 -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 -0.03 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 -0.16 0.35 0.02 -0.07 8 1 0.00 -0.11 0.00 0.00 0.22 0.00 -0.28 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 0.16 -0.35 0.02 -0.07 12 1 0.29 -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 0.16 0.35 -0.02 -0.07 14 1 -0.29 -0.16 0.05 -0.22 0.28 -0.01 0.28 -0.03 0.00 15 1 -0.29 0.16 -0.04 -0.22 -0.28 0.01 -0.28 -0.03 0.00 16 1 0.30 -0.08 0.17 0.20 0.17 -0.16 -0.35 -0.02 -0.07 16 17 18 A A A Frequencies -- 989.3561 1012.9316 1020.0634 Red. masses -- 1.0831 1.3882 1.2415 Frc consts -- 0.6246 0.8392 0.7611 IR Inten -- 0.0932 0.2469 0.0004 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 -0.36 -0.15 -0.03 0.34 0.07 -0.03 8 1 0.00 0.27 0.00 0.20 0.00 -0.01 -0.01 -0.01 0.00 9 1 0.00 0.27 0.00 0.20 0.00 0.01 -0.01 0.01 0.00 10 1 -0.24 0.27 0.01 -0.24 0.01 0.01 0.36 -0.01 0.01 11 1 0.16 -0.17 -0.16 -0.36 0.15 0.03 0.34 -0.07 0.03 12 1 0.24 0.27 0.01 -0.24 -0.01 -0.01 0.37 0.01 -0.01 13 1 0.16 -0.17 0.16 -0.38 0.15 -0.03 -0.32 0.06 0.03 14 1 -0.24 0.27 -0.01 -0.26 0.01 -0.01 -0.35 0.01 0.01 15 1 0.24 0.27 -0.01 -0.26 -0.01 0.01 -0.35 -0.01 -0.01 16 1 -0.16 -0.17 0.16 -0.38 -0.15 0.03 -0.32 -0.06 -0.03 19 20 21 A A A Frequencies -- 1037.3617 1040.6883 1079.9955 Red. masses -- 1.4364 1.4136 1.3459 Frc consts -- 0.9107 0.9021 0.9249 IR Inten -- 0.1727 42.6102 0.0349 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 -0.14 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 -0.24 -0.08 0.00 0.20 0.07 0.01 -0.32 0.03 -0.03 11 1 -0.12 0.25 0.21 -0.14 -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 -0.24 0.08 0.00 0.20 -0.07 0.01 -0.32 -0.03 -0.03 16 1 -0.11 -0.25 0.21 -0.13 0.18 -0.20 0.13 0.16 -0.10 22 23 24 A A A Frequencies -- 1081.2355 1284.8172 1286.6602 Red. masses -- 1.3312 1.3793 2.1735 Frc consts -- 0.9169 1.3416 2.1200 IR Inten -- 7.2359 0.8651 0.2287 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 -0.28 0.00 0.04 0.00 0.56 0.00 -0.06 -0.01 -0.18 9 1 -0.28 0.00 -0.03 0.00 0.56 0.00 -0.06 0.00 0.18 10 1 -0.37 0.09 -0.02 0.18 -0.21 -0.05 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 -0.18 -0.21 -0.05 0.04 0.43 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 0.17 -0.20 0.04 0.04 -0.42 0.06 15 1 -0.36 -0.09 -0.02 -0.17 -0.20 0.04 0.04 0.43 -0.07 16 1 0.06 0.17 -0.16 -0.06 -0.07 0.06 -0.12 -0.02 -0.02 25 26 27 A A A Frequencies -- 1293.9398 1305.2283 1447.6764 Red. masses -- 2.0195 1.2587 1.3210 Frc consts -- 1.9921 1.2634 1.6312 IR Inten -- 0.5664 0.0000 4.0025 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 -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 -0.04 0.05 -0.01 -0.01 -0.03 4 6 0.02 0.03 -0.09 0.02 0.04 -0.05 0.01 -0.01 -0.03 5 6 -0.04 0.00 0.17 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 0.05 0.02 0.01 -0.03 -0.05 -0.06 -0.20 -0.27 8 1 0.03 -0.01 0.17 0.00 0.63 0.00 0.00 -0.41 0.00 9 1 -0.03 -0.01 0.17 0.00 -0.64 0.00 0.00 -0.41 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 0.02 0.01 0.03 0.05 0.06 -0.20 -0.27 12 1 -0.16 -0.41 -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 0.04 -0.19 0.05 -0.02 -0.20 -0.03 15 1 0.16 0.42 -0.06 0.04 0.19 -0.05 0.02 -0.20 -0.03 16 1 -0.09 -0.04 0.01 -0.01 0.03 -0.05 -0.06 -0.20 0.27 28 29 30 A A A Frequencies -- 1460.0940 1542.4569 1556.6846 Red. masses -- 1.1880 1.3406 1.2923 Frc consts -- 1.4923 1.8793 1.8451 IR Inten -- 0.0000 0.3408 5.4739 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 0.32 -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 0.32 -0.06 13 1 0.03 -0.19 0.31 0.03 -0.16 0.34 0.02 -0.15 0.33 14 1 -0.05 -0.28 -0.03 -0.05 -0.31 -0.07 -0.07 -0.31 -0.06 15 1 -0.05 0.28 0.03 -0.05 0.31 0.07 0.07 -0.31 -0.06 16 1 0.03 0.20 -0.31 0.03 0.16 -0.34 -0.02 -0.15 0.33 31 32 33 A A A Frequencies -- 1575.1735 1639.2307 3135.2644 Red. masses -- 1.8791 3.4705 1.0843 Frc consts -- 2.7470 5.4945 6.2797 IR Inten -- 0.2025 0.0000 8.5303 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 -0.67 9 1 0.00 -0.27 0.00 0.00 -0.35 0.00 -0.12 0.00 0.68 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 -0.09 0.33 0.06 -0.02 0.29 0.09 0.00 0.00 0.03 16 1 -0.05 0.06 -0.26 -0.01 -0.01 -0.20 0.02 -0.10 -0.06 34 35 36 A A A Frequencies -- 3138.4703 3147.8954 3151.8782 Red. masses -- 1.0856 1.0582 1.0616 Frc consts -- 6.3000 6.1784 6.2134 IR Inten -- 33.3495 0.0050 10.7600 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 -0.27 0.16 -0.06 0.25 -0.15 8 1 0.12 0.00 0.68 0.00 0.00 0.00 -0.02 0.00 -0.12 9 1 -0.12 0.00 0.68 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 -0.38 11 1 0.02 0.09 -0.05 0.06 0.27 -0.16 -0.06 -0.25 0.15 12 1 0.00 0.00 0.01 0.00 -0.02 -0.40 0.01 0.02 0.38 13 1 -0.02 -0.09 -0.05 -0.06 -0.26 -0.16 -0.06 -0.26 -0.15 14 1 0.00 0.00 0.01 0.00 -0.02 0.38 0.01 -0.02 0.40 15 1 0.00 0.00 0.01 0.00 0.02 -0.38 0.01 0.02 -0.40 16 1 0.02 -0.09 -0.05 -0.06 0.26 0.16 -0.06 0.26 0.15 37 38 39 A A A Frequencies -- 3157.3745 3163.0105 3226.2430 Red. masses -- 1.0553 1.0596 1.1166 Frc consts -- 6.1981 6.2461 6.8474 IR Inten -- 31.5215 5.2340 0.0082 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 -0.02 -0.04 4 6 0.01 -0.03 0.02 0.00 -0.03 0.02 -0.01 0.02 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 0.29 -0.17 0.06 -0.28 0.16 -0.08 0.36 -0.20 8 1 0.00 0.00 0.00 0.02 0.00 0.10 0.00 0.00 -0.01 9 1 0.00 0.00 0.00 -0.02 0.00 0.10 0.00 0.00 0.01 10 1 0.00 0.02 0.37 0.01 -0.02 -0.36 0.00 0.03 0.33 11 1 0.07 0.29 -0.17 -0.06 -0.28 0.16 -0.08 -0.36 0.20 12 1 0.00 0.02 0.37 -0.01 -0.02 -0.36 0.00 -0.03 -0.33 13 1 0.07 0.28 0.17 0.07 0.29 0.17 0.07 0.31 0.17 14 1 0.00 0.02 -0.36 -0.01 0.02 -0.37 0.00 -0.02 0.28 15 1 0.00 0.02 -0.36 0.01 0.02 -0.37 0.00 0.02 -0.28 16 1 -0.07 0.28 0.17 -0.07 0.29 0.17 0.07 -0.31 -0.17 40 41 42 A A A Frequencies -- 3227.3550 3237.5631 3241.3440 Red. masses -- 1.1156 1.1148 1.1143 Frc consts -- 6.8463 6.8849 6.8978 IR Inten -- 1.2012 14.5926 48.4409 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.04 -0.01 0.02 -0.04 0.01 -0.02 0.04 2 6 0.00 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 -0.02 0.04 0.01 0.02 -0.04 -0.01 -0.02 0.04 7 1 0.07 -0.30 0.17 0.08 -0.32 0.18 -0.07 0.30 -0.16 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 -0.02 -0.28 0.00 0.03 0.35 0.00 -0.03 -0.33 11 1 0.07 0.30 -0.17 -0.08 -0.32 0.18 0.07 0.30 -0.16 12 1 0.00 0.02 0.28 0.00 0.03 0.34 0.00 -0.03 -0.33 13 1 0.08 0.35 0.20 -0.07 -0.31 -0.17 -0.07 -0.31 -0.17 14 1 0.00 -0.03 0.33 0.00 0.03 -0.33 0.00 0.03 -0.35 15 1 0.00 0.03 -0.33 0.00 0.03 -0.33 0.00 0.03 -0.35 16 1 0.08 -0.35 -0.20 0.07 -0.31 -0.17 0.07 -0.31 -0.17 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 406.28715 505.97013 791.49512 X 1.00000 0.00020 0.00000 Y -0.00020 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21318 0.17118 0.10943 Rotational constants (GHZ): 4.44203 3.56689 2.28017 1 imaginary frequencies ignored. Zero-point vibrational energy 369541.3 (Joules/Mol) 88.32250 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 194.96 376.52 488.13 553.66 577.72 (Kelvin) 581.16 628.88 1075.32 1106.88 1126.76 1196.49 1244.29 1382.08 1412.56 1423.46 1457.38 1467.64 1492.53 1497.32 1553.87 1555.65 1848.56 1851.21 1861.69 1877.93 2082.88 2100.75 2219.25 2239.72 2266.32 2358.48 4510.94 4515.55 4529.11 4534.84 4542.75 4550.86 4641.84 4643.44 4658.13 4663.57 Zero-point correction= 0.140751 (Hartree/Particle) Thermal correction to Energy= 0.147086 Thermal correction to Enthalpy= 0.148030 Thermal correction to Gibbs Free Energy= 0.111341 Sum of electronic and zero-point Energies= -234.402342 Sum of electronic and thermal Energies= -234.396007 Sum of electronic and thermal Enthalpies= -234.395063 Sum of electronic and thermal Free Energies= -234.431753 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.298 24.520 77.219 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.589 Vibrational 90.520 18.559 11.501 Vibration 1 0.613 1.918 2.866 Vibration 2 0.669 1.743 1.650 Vibration 3 0.719 1.597 1.216 Vibration 4 0.754 1.503 1.020 Vibration 5 0.767 1.467 0.957 Vibration 6 0.769 1.462 0.948 Vibration 7 0.797 1.389 0.836 Q Log10(Q) Ln(Q) Total Bot 0.612357D-51 -51.212995 -117.922279 Total V=0 0.337107D+14 13.527768 31.148837 Vib (Bot) 0.145097D-63 -63.838342 -146.993215 Vib (Bot) 1 0.150241D+01 0.176789 0.407072 Vib (Bot) 2 0.741576D+00 -0.129844 -0.298978 Vib (Bot) 3 0.547568D+00 -0.261562 -0.602269 Vib (Bot) 4 0.468261D+00 -0.329512 -0.758729 Vib (Bot) 5 0.443389D+00 -0.353215 -0.813308 Vib (Bot) 6 0.439983D+00 -0.356564 -0.821020 Vib (Bot) 7 0.396414D+00 -0.401851 -0.925296 Vib (V=0) 0.798769D+01 0.902421 2.077901 Vib (V=0) 1 0.208343D+01 0.318778 0.734015 Vib (V=0) 2 0.139439D+01 0.144384 0.332458 Vib (V=0) 3 0.124151D+01 0.093949 0.216325 Vib (V=0) 4 0.118503D+01 0.073730 0.169770 Vib (V=0) 5 0.116828D+01 0.067546 0.155530 Vib (V=0) 6 0.116602D+01 0.066707 0.153598 Vib (V=0) 7 0.113808D+01 0.056172 0.129341 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.144394D+06 5.159550 11.880302 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000074376 -0.000017017 -0.000058593 2 6 -0.000014114 -0.000050329 0.000013997 3 6 -0.000032605 0.000076994 0.000065623 4 6 0.000045225 0.000034393 -0.000063506 5 6 -0.000003735 -0.000045521 -0.000013318 6 6 -0.000044711 -0.000004824 0.000080387 7 1 -0.000011806 -0.000005436 0.000005927 8 1 -0.000009075 0.000001155 -0.000008666 9 1 -0.000010518 -0.000000376 -0.000011923 10 1 0.000012370 -0.000003527 -0.000009217 11 1 -0.000007173 0.000004675 0.000004784 12 1 -0.000003280 0.000011133 0.000004033 13 1 0.000003086 0.000002155 -0.000009964 14 1 -0.000013911 0.000000577 0.000011083 15 1 0.000002060 0.000001372 -0.000002884 16 1 0.000013812 -0.000005423 -0.000007763 ------------------------------------------------------------------- Cartesian Forces: Max 0.000080387 RMS 0.000030044 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000081363 RMS 0.000015484 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 --- -0.03654 0.00233 0.00719 0.00820 0.01311 Eigenvalues --- 0.01481 0.02385 0.02474 0.02989 0.03103 Eigenvalues --- 0.03791 0.03888 0.04162 0.04843 0.05282 Eigenvalues --- 0.05328 0.05485 0.05492 0.05597 0.05861 Eigenvalues --- 0.06504 0.06971 0.07567 0.10574 0.10822 Eigenvalues --- 0.12098 0.13132 0.17790 0.34712 0.34955 Eigenvalues --- 0.35542 0.35678 0.35876 0.36081 0.36102 Eigenvalues --- 0.36145 0.36168 0.36389 0.37918 0.43330 Eigenvalues --- 0.43573 0.51520 Eigenvectors required to have negative eigenvalues: R2 R7 D6 D41 D34 1 -0.57657 0.57538 -0.11812 0.11810 0.11790 D21 D38 D5 D18 D33 1 -0.11786 0.11582 -0.11578 -0.11566 0.11565 Angle between quadratic step and forces= 109.59 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00025777 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63306 0.00001 0.00000 -0.00025 -0.00025 2.63281 R2 4.16887 -0.00006 0.00000 0.00136 0.00136 4.17023 R3 2.05410 0.00000 0.00000 -0.00001 -0.00001 2.05409 R4 2.05385 0.00000 0.00000 -0.00002 -0.00002 2.05384 R5 2.63264 -0.00006 0.00000 0.00017 0.00017 2.63282 R6 2.06189 0.00001 0.00000 0.00004 0.00004 2.06192 R7 4.17158 0.00008 0.00000 -0.00136 -0.00136 4.17023 R8 2.05408 0.00000 0.00000 0.00001 0.00001 2.05409 R9 2.05382 0.00000 0.00000 0.00002 0.00002 2.05384 R10 2.63261 -0.00005 0.00000 0.00021 0.00021 2.63281 R11 2.05382 0.00000 0.00000 0.00002 0.00002 2.05384 R12 2.05407 0.00000 0.00000 0.00002 0.00002 2.05409 R13 2.63306 0.00002 0.00000 -0.00024 -0.00024 2.63281 R14 2.06189 0.00001 0.00000 0.00004 0.00004 2.06192 R15 2.05384 0.00000 0.00000 0.00000 0.00000 2.05384 R16 2.05410 0.00000 0.00000 0.00000 0.00000 2.05409 A1 1.80663 0.00001 0.00000 -0.00031 -0.00031 1.80632 A2 2.08963 -0.00001 0.00000 -0.00003 -0.00003 2.08959 A3 2.07561 0.00000 0.00000 0.00027 0.00027 2.07589 A4 1.77933 0.00000 0.00000 0.00009 0.00009 1.77941 A5 1.57997 0.00001 0.00000 -0.00033 -0.00033 1.57963 A6 1.99707 0.00000 0.00000 0.00006 0.00006 1.99713 A7 2.13399 -0.00002 0.00000 0.00003 0.00003 2.13401 A8 2.04461 0.00001 0.00000 -0.00002 -0.00002 2.04459 A9 2.04467 0.00001 0.00000 -0.00008 -0.00008 2.04459 A10 1.80608 0.00000 0.00000 0.00023 0.00023 1.80631 A11 2.08980 0.00000 0.00000 -0.00021 -0.00021 2.08959 A12 2.07599 0.00000 0.00000 -0.00010 -0.00010 2.07589 A13 1.77958 -0.00001 0.00000 -0.00014 -0.00014 1.77943 A14 1.57883 0.00001 0.00000 0.00081 0.00081 1.57964 A15 1.99726 0.00000 0.00000 -0.00014 -0.00014 1.99712 A16 1.80602 -0.00001 0.00000 0.00030 0.00030 1.80632 A17 1.57920 0.00000 0.00000 0.00043 0.00043 1.57963 A18 1.77906 0.00002 0.00000 0.00035 0.00035 1.77941 A19 2.07614 0.00000 0.00000 -0.00025 -0.00025 2.07589 A20 2.08971 0.00000 0.00000 -0.00012 -0.00012 2.08959 A21 1.99731 0.00000 0.00000 -0.00019 -0.00019 1.99713 A22 2.13424 -0.00002 0.00000 -0.00023 -0.00023 2.13401 A23 2.04456 0.00000 0.00000 0.00004 0.00004 2.04459 A24 2.04443 0.00002 0.00000 0.00016 0.00016 2.04459 A25 1.80646 0.00002 0.00000 -0.00014 -0.00014 1.80631 A26 1.57984 0.00001 0.00000 -0.00020 -0.00020 1.57964 A27 1.77982 -0.00002 0.00000 -0.00039 -0.00039 1.77943 A28 2.07580 0.00000 0.00000 0.00009 0.00009 2.07589 A29 2.08941 -0.00001 0.00000 0.00018 0.00018 2.08959 A30 1.99701 0.00000 0.00000 0.00011 0.00011 1.99712 D1 1.12064 0.00001 0.00000 -0.00024 -0.00024 1.12040 D2 -1.64530 0.00001 0.00000 -0.00003 -0.00003 -1.64533 D3 3.08383 0.00001 0.00000 -0.00037 -0.00037 3.08346 D4 0.31789 0.00001 0.00000 -0.00016 -0.00016 0.31773 D5 -0.59421 -0.00001 0.00000 0.00025 0.00025 -0.59396 D6 2.92303 0.00000 0.00000 0.00046 0.00046 2.92349 D7 -0.00036 0.00000 0.00000 0.00032 0.00032 -0.00004 D8 -2.09447 0.00000 0.00000 0.00031 0.00031 -2.09417 D9 2.17944 0.00000 0.00000 0.00028 0.00028 2.17972 D10 -2.18025 0.00001 0.00000 0.00045 0.00045 -2.17980 D11 2.00882 0.00000 0.00000 0.00044 0.00044 2.00926 D12 -0.00046 0.00000 0.00000 0.00041 0.00041 -0.00004 D13 2.09362 0.00001 0.00000 0.00046 0.00046 2.09408 D14 -0.00049 0.00000 0.00000 0.00045 0.00045 -0.00004 D15 -2.00977 0.00000 0.00000 0.00043 0.00043 -2.00934 D16 -1.12015 0.00000 0.00000 -0.00020 -0.00020 -1.12036 D17 -3.08334 0.00001 0.00000 -0.00009 -0.00009 -3.08343 D18 0.59315 0.00001 0.00000 0.00086 0.00086 0.59401 D19 1.64578 0.00000 0.00000 -0.00040 -0.00040 1.64537 D20 -0.31742 0.00000 0.00000 -0.00029 -0.00029 -0.31770 D21 -2.92411 0.00001 0.00000 0.00066 0.00066 -2.92345 D22 -0.00011 0.00000 0.00000 0.00006 0.00006 -0.00004 D23 2.09412 0.00000 0.00000 -0.00003 -0.00003 2.09408 D24 -2.17972 0.00000 0.00000 -0.00009 -0.00009 -2.17980 D25 2.17985 0.00000 0.00000 -0.00013 -0.00013 2.17972 D26 -2.00912 0.00000 0.00000 -0.00023 -0.00023 -2.00934 D27 0.00024 0.00000 0.00000 -0.00028 -0.00028 -0.00004 D28 -2.09407 0.00000 0.00000 -0.00010 -0.00010 -2.09417 D29 0.00015 0.00000 0.00000 -0.00019 -0.00019 -0.00005 D30 2.00950 0.00000 0.00000 -0.00025 -0.00025 2.00926 D31 1.12033 -0.00001 0.00000 0.00007 0.00007 1.12040 D32 -1.64545 -0.00001 0.00000 0.00012 0.00012 -1.64533 D33 -0.59342 0.00000 0.00000 -0.00054 -0.00054 -0.59396 D34 2.92398 0.00000 0.00000 -0.00048 -0.00048 2.92349 D35 3.08280 0.00001 0.00000 0.00066 0.00066 3.08346 D36 0.31701 0.00001 0.00000 0.00072 0.00072 0.31773 D37 -1.12033 -0.00001 0.00000 -0.00003 -0.00003 -1.12036 D38 0.59433 0.00001 0.00000 -0.00032 -0.00032 0.59401 D39 -3.08391 0.00000 0.00000 0.00047 0.00047 -3.08343 D40 1.64548 -0.00001 0.00000 -0.00011 -0.00011 1.64537 D41 -2.92305 0.00001 0.00000 -0.00040 -0.00040 -2.92345 D42 -0.31809 0.00000 0.00000 0.00039 0.00039 -0.31770 Item Value Threshold Converged? Maximum Force 0.000081 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.000788 0.001800 YES RMS Displacement 0.000258 0.001200 YES Predicted change in Energy= 8.314135D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3934 -DE/DX = 0.0 ! ! R2 R(1,6) 2.2061 -DE/DX = -0.0001 ! ! R3 R(1,7) 1.087 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0869 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3931 -DE/DX = -0.0001 ! ! R6 R(2,8) 1.0911 -DE/DX = 0.0 ! ! R7 R(3,4) 2.2075 -DE/DX = 0.0001 ! ! R8 R(3,13) 1.087 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0868 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3931 -DE/DX = -0.0001 ! ! R11 R(4,15) 1.0868 -DE/DX = 0.0 ! ! R12 R(4,16) 1.087 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3934 -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) 103.5122 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.7269 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.9239 -DE/DX = 0.0 ! ! A4 A(6,1,7) 101.9478 -DE/DX = 0.0 ! ! A5 A(6,1,12) 90.5255 -DE/DX = 0.0 ! ! A6 A(7,1,12) 114.4238 -DE/DX = 0.0 ! ! A7 A(1,2,3) 122.2684 -DE/DX = 0.0 ! ! A8 A(1,2,8) 117.1476 -DE/DX = 0.0 ! ! A9 A(3,2,8) 117.1508 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.4808 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.7365 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.9453 -DE/DX = 0.0 ! ! A13 A(4,3,13) 101.9623 -DE/DX = 0.0 ! ! A14 A(4,3,14) 90.4604 -DE/DX = 0.0 ! ! A15 A(13,3,14) 114.4347 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.4775 -DE/DX = 0.0 ! ! A17 A(3,4,15) 90.4816 -DE/DX = 0.0 ! ! A18 A(3,4,16) 101.9327 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.9541 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.7317 -DE/DX = 0.0 ! ! A21 A(15,4,16) 114.4377 -DE/DX = 0.0 ! ! A22 A(4,5,6) 122.283 -DE/DX = 0.0 ! ! A23 A(4,5,9) 117.1445 -DE/DX = 0.0 ! ! A24 A(6,5,9) 117.1375 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.5023 -DE/DX = 0.0 ! ! A26 A(1,6,10) 90.5179 -DE/DX = 0.0 ! ! A27 A(1,6,11) 101.9762 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.9348 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.7146 -DE/DX = 0.0 ! ! A30 A(10,6,11) 114.4204 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.2081 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -94.2686 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 176.6903 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 18.2137 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -34.046 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 167.4774 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -0.0206 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -120.0046 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 124.8725 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -124.9191 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) 115.0969 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) -0.0261 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) 119.9557 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) -0.0283 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) -115.1513 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -64.18 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) -176.6626 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) 33.985 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) 94.296 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) -18.1865 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) -167.539 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) -0.0061 -DE/DX = 0.0 ! ! D23 D(2,3,4,15) 119.984 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) -124.8886 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) 124.896 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) -115.1139 -DE/DX = 0.0 ! ! D27 D(13,3,4,16) 0.0135 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) -119.9815 -DE/DX = 0.0 ! ! D29 D(14,3,4,15) 0.0085 -DE/DX = 0.0 ! ! D30 D(14,3,4,16) 115.1359 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 64.1905 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) -94.2775 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) -34.0006 -DE/DX = 0.0 ! ! D34 D(15,4,5,9) 167.5314 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) 176.6313 -DE/DX = 0.0 ! ! D36 D(16,4,5,9) 18.1634 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -64.1903 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) 34.0525 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) -176.6948 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) 94.2791 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) -167.4782 -DE/DX = 0.0 ! ! 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ALL THINGS ARE DIFFICULT BEFORE THEY ARE EASY. WE LEARN SO LITTLE AND FORGET SO MUCH. YOU WILL OVERCOME OBSTACLES TO ACHIEVE SUCCESS. AH SO. 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 Wed Mar 12 22:23:49 2014.