Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9080. 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 08-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method2\diene+dioxo le_opt631Gd.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=modredundant hf/6-31g(d,p) geom=connectivity integral=grid=ultra fine ---------------------------------------------------------------------- 1/18=120,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------------- diene+dioxole_opt621Gd ---------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.11126 -1.28646 -0.00177 H 0.11336 -2.36766 0.11868 C 1.25777 -0.58758 0.03801 H 2.20851 -1.08858 0.2063 C 1.25777 0.86479 -0.17011 H 2.2085 1.3658 -0.3384 C 0.11125 1.56367 -0.13032 H 0.11335 2.64487 -0.25077 C -1.19784 0.87021 0.17359 H -1.36416 0.9013 1.26418 H -2.0394 1.41077 -0.27539 C -1.19784 -0.593 -0.30569 H -1.36416 -0.62409 -1.39627 H -2.03939 -1.13357 0.14329 C 0.02953 -0.45444 -2.03673 H 0.82068 -1.18726 -2.03288 C 0.02518 0.86378 -2.21415 H 0.81155 1.57666 -2.40487 O -1.26742 -0.92804 -1.88151 O -1.27497 1.35315 -2.1885 C -2.04997 0.25387 -1.70892 H -2.97455 0.17302 -2.28694 H -2.26715 0.39753 -0.63611 Add virtual bond connecting atoms O19 and H13 Dist= 1.10D+00. The following ModRedundant input section has been read: B 1 15 F B 3 5 F B 5 7 F B 7 17 F B 15 17 F B 1 3 F GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0879 estimate D2E/DX2 ! ! R2 R(1,3) 1.3433 Frozen ! ! R3 R(1,12) 1.5123 estimate D2E/DX2 ! ! R4 R(1,15) 2.2 Frozen ! ! R5 R(3,4) 1.0878 estimate D2E/DX2 ! ! R6 R(3,5) 1.4672 Frozen ! ! R7 R(5,6) 1.0878 estimate D2E/DX2 ! ! R8 R(5,7) 1.3433 Frozen ! ! R9 R(7,8) 1.0879 estimate D2E/DX2 ! ! R10 R(7,9) 1.5123 estimate D2E/DX2 ! ! R11 R(7,17) 2.1999 Frozen ! ! R12 R(9,10) 1.1036 estimate D2E/DX2 ! ! R13 R(9,11) 1.0964 estimate D2E/DX2 ! ! R14 R(9,12) 1.5397 estimate D2E/DX2 ! ! R15 R(12,13) 1.1036 estimate D2E/DX2 ! ! R16 R(12,14) 1.0964 estimate D2E/DX2 ! ! R17 R(13,19) 0.5807 estimate D2E/DX2 ! ! R18 R(15,16) 1.0784 estimate D2E/DX2 ! ! R19 R(15,17) 1.3301 Frozen ! ! R20 R(15,19) 1.3894 estimate D2E/DX2 ! ! R21 R(17,18) 1.0784 estimate D2E/DX2 ! ! R22 R(17,20) 1.3894 estimate D2E/DX2 ! ! R23 R(19,21) 1.428 estimate D2E/DX2 ! ! R24 R(20,21) 1.4279 estimate D2E/DX2 ! ! R25 R(21,22) 1.0934 estimate D2E/DX2 ! ! R26 R(21,23) 1.104 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.806 estimate D2E/DX2 ! ! A2 A(2,1,12) 118.6632 estimate D2E/DX2 ! ! A3 A(3,1,12) 120.4113 estimate D2E/DX2 ! ! A4 A(1,3,4) 120.7265 estimate D2E/DX2 ! ! A5 A(1,3,5) 120.7171 estimate D2E/DX2 ! ! A6 A(4,3,5) 118.5463 estimate D2E/DX2 ! ! A7 A(3,5,6) 118.5463 estimate D2E/DX2 ! ! A8 A(3,5,7) 120.7172 estimate D2E/DX2 ! ! A9 A(6,5,7) 120.7264 estimate D2E/DX2 ! ! A10 A(5,7,8) 120.8061 estimate D2E/DX2 ! ! A11 A(5,7,9) 120.4113 estimate D2E/DX2 ! ! A12 A(8,7,9) 118.6631 estimate D2E/DX2 ! ! A13 A(7,9,10) 108.429 estimate D2E/DX2 ! ! A14 A(7,9,11) 110.859 estimate D2E/DX2 ! ! A15 A(7,9,12) 111.9142 estimate D2E/DX2 ! ! A16 A(10,9,11) 105.9678 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.5346 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.943 estimate D2E/DX2 ! ! A19 A(1,12,9) 111.9142 estimate D2E/DX2 ! ! A20 A(1,12,13) 108.429 estimate D2E/DX2 ! ! A21 A(1,12,14) 110.8589 estimate D2E/DX2 ! ! A22 A(9,12,13) 109.5346 estimate D2E/DX2 ! ! A23 A(9,12,14) 109.9431 estimate D2E/DX2 ! ! A24 A(13,12,14) 105.9679 estimate D2E/DX2 ! ! A25 A(12,13,19) 144.6257 estimate D2E/DX2 ! ! A26 A(16,15,17) 132.5583 estimate D2E/DX2 ! ! A27 A(16,15,19) 116.9221 estimate D2E/DX2 ! ! A28 A(17,15,19) 110.4667 estimate D2E/DX2 ! ! A29 A(15,17,18) 132.5588 estimate D2E/DX2 ! ! A30 A(15,17,20) 110.4663 estimate D2E/DX2 ! ! A31 A(18,17,20) 116.9221 estimate D2E/DX2 ! ! A32 A(13,19,15) 94.0395 estimate D2E/DX2 ! ! A33 A(13,19,21) 51.2792 estimate D2E/DX2 ! ! A34 A(15,19,21) 104.0589 estimate D2E/DX2 ! ! A35 A(17,20,21) 104.0594 estimate D2E/DX2 ! ! A36 A(19,21,20) 107.4069 estimate D2E/DX2 ! ! A37 A(19,21,22) 109.7737 estimate D2E/DX2 ! ! A38 A(19,21,23) 109.449 estimate D2E/DX2 ! ! A39 A(20,21,22) 109.775 estimate D2E/DX2 ! ! A40 A(20,21,23) 109.4491 estimate D2E/DX2 ! ! A41 A(22,21,23) 110.9164 estimate D2E/DX2 ! ! D1 D(2,1,3,4) -0.917 estimate D2E/DX2 ! ! D2 D(2,1,3,5) 177.9063 estimate D2E/DX2 ! ! D3 D(12,1,3,4) -176.8901 estimate D2E/DX2 ! ! D4 D(12,1,3,5) 1.9333 estimate D2E/DX2 ! ! D5 D(2,1,12,9) 153.8918 estimate D2E/DX2 ! ! D6 D(2,1,12,13) -85.1809 estimate D2E/DX2 ! ! D7 D(2,1,12,14) 30.7493 estimate D2E/DX2 ! ! D8 D(3,1,12,9) -30.0499 estimate D2E/DX2 ! ! D9 D(3,1,12,13) 90.8773 estimate D2E/DX2 ! ! D10 D(3,1,12,14) -153.1925 estimate D2E/DX2 ! ! D11 D(1,3,5,6) -167.3739 estimate D2E/DX2 ! ! D12 D(1,3,5,7) 13.7776 estimate D2E/DX2 ! ! D13 D(4,3,5,6) 11.4747 estimate D2E/DX2 ! ! D14 D(4,3,5,7) -167.3738 estimate D2E/DX2 ! ! D15 D(3,5,7,8) 177.9063 estimate D2E/DX2 ! ! D16 D(3,5,7,9) 1.9333 estimate D2E/DX2 ! ! D17 D(6,5,7,8) -0.917 estimate D2E/DX2 ! ! D18 D(6,5,7,9) -176.89 estimate D2E/DX2 ! ! D19 D(5,7,9,10) 90.8774 estimate D2E/DX2 ! ! D20 D(5,7,9,11) -153.1924 estimate D2E/DX2 ! ! D21 D(5,7,9,12) -30.0499 estimate D2E/DX2 ! ! D22 D(8,7,9,10) -85.1809 estimate D2E/DX2 ! ! D23 D(8,7,9,11) 30.7493 estimate D2E/DX2 ! ! D24 D(8,7,9,12) 153.8918 estimate D2E/DX2 ! ! D25 D(7,9,12,1) 42.1651 estimate D2E/DX2 ! ! D26 D(7,9,12,13) -78.1193 estimate D2E/DX2 ! ! D27 D(7,9,12,14) 165.8241 estimate D2E/DX2 ! ! D28 D(10,9,12,1) -78.1193 estimate D2E/DX2 ! ! D29 D(10,9,12,13) 161.5963 estimate D2E/DX2 ! ! D30 D(10,9,12,14) 45.5397 estimate D2E/DX2 ! ! D31 D(11,9,12,1) 165.8242 estimate D2E/DX2 ! ! D32 D(11,9,12,13) 45.5398 estimate D2E/DX2 ! ! D33 D(11,9,12,14) -70.5168 estimate D2E/DX2 ! ! D34 D(1,12,13,19) 30.3276 estimate D2E/DX2 ! ! D35 D(9,12,13,19) 152.7152 estimate D2E/DX2 ! ! D36 D(14,12,13,19) -88.7322 estimate D2E/DX2 ! ! D37 D(12,13,19,15) -80.2974 estimate D2E/DX2 ! ! D38 D(12,13,19,21) 174.8988 estimate D2E/DX2 ! ! D39 D(16,15,17,18) -0.0011 estimate D2E/DX2 ! ! D40 D(16,15,17,20) 177.204 estimate D2E/DX2 ! ! D41 D(19,15,17,18) -177.2035 estimate D2E/DX2 ! ! D42 D(19,15,17,20) 0.0016 estimate D2E/DX2 ! ! D43 D(16,15,19,13) 119.8754 estimate D2E/DX2 ! ! D44 D(16,15,19,21) 170.9165 estimate D2E/DX2 ! ! D45 D(17,15,19,13) -62.4355 estimate D2E/DX2 ! ! D46 D(17,15,19,21) -11.3943 estimate D2E/DX2 ! ! D47 D(15,17,20,21) 11.392 estimate D2E/DX2 ! ! D48 D(18,17,20,21) -170.9166 estimate D2E/DX2 ! ! D49 D(13,19,21,20) 102.0362 estimate D2E/DX2 ! ! D50 D(13,19,21,22) -138.6566 estimate D2E/DX2 ! ! D51 D(13,19,21,23) -16.6997 estimate D2E/DX2 ! ! D52 D(15,19,21,20) 18.2188 estimate D2E/DX2 ! ! D53 D(15,19,21,22) 137.5259 estimate D2E/DX2 ! ! D54 D(15,19,21,23) -100.5172 estimate D2E/DX2 ! ! D55 D(17,20,21,19) -18.2179 estimate D2E/DX2 ! ! D56 D(17,20,21,22) -137.5242 estimate D2E/DX2 ! ! D57 D(17,20,21,23) 100.518 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 134 maximum allowed number of steps= 138. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.111256 -1.286462 -0.001773 2 1 0 0.113359 -2.367659 0.118678 3 6 0 1.257769 -0.587584 0.038012 4 1 0 2.208505 -1.088583 0.206301 5 6 0 1.257767 0.864794 -0.170108 6 1 0 2.208503 1.365796 -0.338397 7 6 0 0.111254 1.563670 -0.130323 8 1 0 0.113354 2.644868 -0.250774 9 6 0 -1.197837 0.870206 0.173592 10 1 0 -1.364164 0.901301 1.264176 11 1 0 -2.039397 1.410773 -0.275385 12 6 0 -1.197836 -0.593000 -0.305688 13 1 0 -1.364163 -0.624095 -1.396272 14 1 0 -2.039394 -1.133570 0.143289 15 6 0 0.029528 -0.454438 -2.036732 16 1 0 0.820679 -1.187257 -2.032883 17 6 0 0.025176 0.863780 -2.214154 18 1 0 0.811547 1.576664 -2.404869 19 8 0 -1.267425 -0.928041 -1.881509 20 8 0 -1.274966 1.353146 -2.188500 21 6 0 -2.049973 0.253872 -1.708922 22 1 0 -2.974548 0.173017 -2.286941 23 1 0 -2.267151 0.397530 -0.636112 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087888 0.000000 3 C 1.343319 2.117746 0.000000 4 H 2.116815 2.456288 1.087759 0.000000 5 C 2.443507 3.441194 1.467214 2.204828 0.000000 6 H 3.397975 4.305489 2.204829 2.514095 1.087761 7 C 2.853030 3.939207 2.443507 3.397973 1.343318 8 H 3.939208 5.026124 3.441196 4.305489 2.117747 9 C 2.528971 3.493712 2.858939 3.929515 2.479546 10 H 2.926738 3.765812 3.254964 4.224062 2.988817 11 H 3.460527 4.366485 3.868198 4.952118 3.343720 12 C 1.512275 2.246939 2.479547 3.480071 2.858939 13 H 2.135467 2.741926 2.988818 3.943088 3.254963 14 H 2.160952 2.481517 3.343721 4.248605 3.868197 15 C 2.200000 2.883268 2.414718 3.190811 2.594847 16 H 2.153724 2.553990 2.199832 2.636236 2.805689 17 C 3.086354 3.986487 2.949236 3.799638 2.386924 18 H 3.802994 4.734283 3.294048 3.984124 2.387473 19 O 2.358523 2.824856 3.190153 4.057932 3.538325 20 O 3.697420 4.592919 3.890827 4.881771 3.275230 21 C 3.155614 3.859087 3.834186 4.858487 3.698962 22 H 4.107828 4.666605 4.888397 5.888287 4.782471 23 H 2.982454 3.725963 3.721552 4.790583 3.586160 6 7 8 9 10 6 H 0.000000 7 C 2.116814 0.000000 8 H 2.456288 1.087889 0.000000 9 C 3.480071 1.512275 2.246939 0.000000 10 H 3.943088 2.135467 2.741926 1.103633 0.000000 11 H 4.248605 2.160954 2.481518 1.096365 1.756630 12 C 3.929516 2.528971 3.493712 1.539702 2.173723 13 H 4.224063 2.926738 3.765812 2.173723 3.066727 14 H 4.952119 3.460528 4.366486 2.173535 2.419302 15 C 3.308402 2.777379 3.578040 2.854232 3.830979 16 H 3.363840 3.419154 4.285021 3.629888 4.472830 17 C 2.921883 2.199910 2.652340 2.682747 3.745724 18 H 2.503249 2.379944 2.503728 3.344423 4.318764 19 O 4.441279 3.343057 4.163115 2.731661 3.640217 20 O 3.944312 2.490386 2.711229 2.412189 3.483259 21 C 4.609700 2.979672 3.538791 2.156354 3.119104 22 H 5.664235 4.013364 4.448726 3.114000 3.966631 23 H 4.588862 2.696760 3.296334 1.422138 2.163392 11 12 13 14 15 11 H 0.000000 12 C 2.173534 0.000000 13 H 2.419301 1.103633 0.000000 14 H 2.578560 1.096365 1.756630 0.000000 15 C 3.295726 2.126531 1.543162 3.081258 0.000000 16 H 4.244831 2.722268 2.344346 3.594248 1.078405 17 C 2.884525 2.694477 2.193847 3.716099 1.330112 18 H 3.562317 3.626516 3.254892 4.686826 2.207364 19 O 2.940344 1.612546 0.580686 2.176691 1.389418 20 O 2.060991 2.708950 2.131915 3.493615 2.234301 21 C 1.842161 1.847267 1.157113 2.314258 2.221146 22 H 2.540256 2.769269 2.005497 2.913365 3.079087 23 H 1.099390 1.494578 1.561072 1.733091 2.821758 16 17 18 19 20 16 H 0.000000 17 C 2.207360 0.000000 18 H 2.788856 1.078404 0.000000 19 O 2.109570 2.234299 3.296904 0.000000 20 O 3.296906 1.389426 2.109577 2.301763 0.000000 21 C 3.228381 2.221146 3.228377 1.427966 1.427947 22 H 4.039633 3.079090 4.039635 2.071466 2.071466 23 H 3.741284 2.821766 3.741288 2.075476 2.075462 21 22 23 21 C 0.000000 22 H 1.093381 0.000000 23 H 1.103958 1.809986 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 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 1.178052 -1.382800 0.239498 2 1 0 1.387592 -2.446861 0.153670 3 6 0 2.044800 -0.470791 -0.231130 4 1 0 2.979666 -0.779372 -0.693757 5 6 0 1.739478 0.962307 -0.155468 6 1 0 2.354755 1.655623 -0.724652 7 6 0 0.736877 1.410359 0.618188 8 1 0 0.530762 2.475271 0.701736 9 6 0 -0.069090 0.447240 1.460681 10 1 0 0.406937 0.369384 2.453325 11 1 0 -1.078519 0.835761 1.639899 12 6 0 -0.150411 -0.949429 0.817731 13 1 0 -0.897628 -0.938881 0.005598 14 1 0 -0.513114 -1.678505 1.551837 15 6 0 -0.144931 -0.447351 -1.248672 16 1 0 0.596989 -1.003447 -1.799371 17 6 0 -0.419120 0.851704 -1.168200 18 1 0 0.022099 1.720290 -1.630628 19 8 0 -1.053374 -1.183057 -0.497708 20 8 0 -1.527846 1.064961 -0.358414 21 6 0 -1.746763 -0.198554 0.269789 22 1 0 -2.816346 -0.425088 0.282283 23 1 0 -1.336783 -0.175517 1.294538 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0060704 1.5061532 1.3154936 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 724.0201123685 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 5.90D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=329172976. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -496.101570916 A.U. after 17 cycles NFock= 17 Conv=0.63D-08 -V/T= 1.9907 ********************************************************************** 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -20.67022 -20.61683 -11.34681 -11.31062 -11.27530 Alpha occ. eigenvalues -- -11.21875 -11.21529 -11.20972 -11.20808 -11.18441 Alpha occ. eigenvalues -- -11.17302 -1.83273 -1.43652 -1.14860 -1.13371 Alpha occ. eigenvalues -- -1.01602 -1.00637 -0.96832 -0.93895 -0.84786 Alpha occ. eigenvalues -- -0.81905 -0.80926 -0.77087 -0.71800 -0.67093 Alpha occ. eigenvalues -- -0.66379 -0.64873 -0.63815 -0.61835 -0.59576 Alpha occ. eigenvalues -- -0.57437 -0.56480 -0.53197 -0.52851 -0.48068 Alpha occ. eigenvalues -- -0.46121 -0.44924 -0.39270 -0.29956 -0.29191 Alpha occ. eigenvalues -- -0.18796 Alpha virt. eigenvalues -- 0.13299 0.19469 0.22876 0.24236 0.25927 Alpha virt. eigenvalues -- 0.27370 0.27947 0.29510 0.30026 0.31808 Alpha virt. eigenvalues -- 0.32175 0.32362 0.33921 0.34950 0.35587 Alpha virt. eigenvalues -- 0.37563 0.38995 0.41940 0.45647 0.51218 Alpha virt. eigenvalues -- 0.51933 0.53139 0.56982 0.60131 0.63088 Alpha virt. eigenvalues -- 0.65248 0.69417 0.70308 0.71938 0.73727 Alpha virt. eigenvalues -- 0.75558 0.77092 0.78635 0.80071 0.82599 Alpha virt. eigenvalues -- 0.84270 0.88697 0.90094 0.91637 0.92824 Alpha virt. eigenvalues -- 0.95160 0.95876 0.97468 0.99312 1.01044 Alpha virt. eigenvalues -- 1.03550 1.03797 1.05049 1.06499 1.07394 Alpha virt. eigenvalues -- 1.08579 1.10134 1.11109 1.12420 1.13251 Alpha virt. eigenvalues -- 1.13889 1.16315 1.17764 1.19159 1.20137 Alpha virt. eigenvalues -- 1.22669 1.25424 1.26047 1.30574 1.31679 Alpha virt. eigenvalues -- 1.32511 1.35828 1.40125 1.44130 1.46471 Alpha virt. eigenvalues -- 1.47963 1.52166 1.52533 1.57262 1.61201 Alpha virt. eigenvalues -- 1.62935 1.64284 1.67077 1.71366 1.74258 Alpha virt. eigenvalues -- 1.75270 1.81546 1.84488 1.88075 1.90903 Alpha virt. eigenvalues -- 1.94573 1.98472 2.01170 2.03570 2.07665 Alpha virt. eigenvalues -- 2.08546 2.10192 2.13351 2.14122 2.15412 Alpha virt. eigenvalues -- 2.18237 2.19622 2.21893 2.22193 2.24786 Alpha virt. eigenvalues -- 2.25765 2.29203 2.30274 2.32274 2.33659 Alpha virt. eigenvalues -- 2.34455 2.38454 2.42004 2.42561 2.44077 Alpha virt. eigenvalues -- 2.49255 2.49688 2.51077 2.57760 2.58796 Alpha virt. eigenvalues -- 2.63664 2.65480 2.65927 2.68423 2.70545 Alpha virt. eigenvalues -- 2.72835 2.74169 2.76163 2.77261 2.78904 Alpha virt. eigenvalues -- 2.79434 2.82355 2.83011 2.83972 2.84970 Alpha virt. eigenvalues -- 2.85970 2.88118 2.89631 2.91038 2.91993 Alpha virt. eigenvalues -- 2.95214 2.97419 2.98070 2.99626 3.01212 Alpha virt. eigenvalues -- 3.03862 3.07115 3.08672 3.10081 3.14177 Alpha virt. eigenvalues -- 3.14774 3.15799 3.22251 3.24769 3.29871 Alpha virt. eigenvalues -- 3.32960 3.35982 3.41485 3.41914 3.48483 Alpha virt. eigenvalues -- 3.52173 3.58717 3.62466 3.62997 3.65177 Alpha virt. eigenvalues -- 3.67419 3.68929 3.72353 3.81835 3.84932 Alpha virt. eigenvalues -- 3.91261 3.95130 4.07172 4.12065 4.19408 Alpha virt. eigenvalues -- 4.20192 4.36804 4.76302 4.79544 4.90238 Alpha virt. eigenvalues -- 4.94081 5.03192 5.16217 5.21375 5.23300 Alpha virt. eigenvalues -- 5.29226 5.31673 5.35129 7.26453 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.994391 0.403845 0.593274 -0.039697 -0.041062 0.002744 2 H 0.403845 0.532633 -0.031514 -0.003836 0.003195 -0.000113 3 C 0.593274 -0.031514 5.026135 0.404213 0.477202 -0.032689 4 H -0.039697 -0.003836 0.404213 0.552456 -0.036251 -0.001667 5 C -0.041062 0.003195 0.477202 -0.036251 4.975661 0.401546 6 H 0.002744 -0.000113 -0.032689 -0.001667 0.401546 0.544651 7 C -0.013280 -0.000152 -0.061619 0.002960 0.629075 -0.041648 8 H -0.000418 0.000007 0.003133 -0.000102 -0.038912 -0.003419 9 C -0.052496 0.002204 -0.004377 0.000311 -0.071058 0.003155 10 H -0.000404 -0.000093 0.004944 -0.000008 -0.002670 -0.000153 11 H 0.003510 -0.000039 -0.000900 0.000001 0.003850 -0.000056 12 C 0.436660 -0.039693 -0.075278 0.003759 -0.017974 -0.000309 13 H -0.043105 0.003662 -0.002096 0.000009 -0.007361 0.000077 14 H -0.021766 -0.001477 0.001090 -0.000088 -0.000103 0.000009 15 C -0.064923 -0.002551 -0.052341 -0.000033 -0.087114 0.001773 16 H -0.016149 0.000267 -0.002051 0.001538 -0.002006 -0.000044 17 C -0.046402 0.000491 -0.035420 0.000576 -0.042982 -0.000344 18 H 0.000167 0.000000 -0.000860 -0.000048 -0.015119 0.000795 19 O -0.041107 0.002070 0.006872 0.000008 0.002247 0.000011 20 O 0.000393 -0.000022 0.002214 -0.000004 -0.005971 -0.000027 21 C 0.017561 -0.000410 -0.003628 0.000022 0.001636 -0.000011 22 H -0.000789 0.000024 0.000004 0.000000 -0.000078 -0.000001 23 H 0.015293 -0.000347 -0.001355 0.000030 0.000735 0.000034 7 8 9 10 11 12 1 C -0.013280 -0.000418 -0.052496 -0.000404 0.003510 0.436660 2 H -0.000152 0.000007 0.002204 -0.000093 -0.000039 -0.039693 3 C -0.061619 0.003133 -0.004377 0.004944 -0.000900 -0.075278 4 H 0.002960 -0.000102 0.000311 -0.000008 0.000001 0.003759 5 C 0.629075 -0.038912 -0.071058 -0.002670 0.003850 -0.017974 6 H -0.041648 -0.003419 0.003155 -0.000153 -0.000056 -0.000309 7 C 5.102679 0.409070 0.344099 -0.041400 -0.039767 0.000524 8 H 0.409070 0.526799 -0.034551 0.000422 -0.003001 0.003212 9 C 0.344099 -0.034551 5.400126 0.391352 0.479575 0.240419 10 H -0.041400 0.000422 0.391352 0.612916 -0.046434 -0.026562 11 H -0.039767 -0.003001 0.479575 -0.046434 0.629724 -0.093661 12 C 0.000524 0.003212 0.240419 -0.026562 -0.093661 7.322390 13 H 0.000248 0.000209 0.000125 0.001865 -0.010071 0.156342 14 H 0.002415 -0.000063 -0.020148 -0.008490 0.004425 0.402488 15 C -0.095681 0.001575 0.001946 -0.002339 0.005795 -0.146652 16 H -0.000286 -0.000023 0.002537 -0.000088 0.000087 -0.023022 17 C 0.009772 -0.002285 -0.037004 0.002145 -0.008684 0.028291 18 H -0.015224 -0.000854 0.001149 0.000018 -0.000327 0.000929 19 O -0.003939 -0.000026 0.077684 -0.002935 0.011406 -1.175431 20 O -0.032597 0.000646 -0.008762 0.000455 0.007209 -0.045864 21 C 0.015342 -0.000140 -0.369804 0.009835 -0.114993 0.147764 22 H 0.000121 0.000033 0.014198 0.000114 0.003126 0.047178 23 H -0.000649 -0.000387 -0.149855 -0.015216 0.016570 -0.383214 13 14 15 16 17 18 1 C -0.043105 -0.021766 -0.064923 -0.016149 -0.046402 0.000167 2 H 0.003662 -0.001477 -0.002551 0.000267 0.000491 0.000000 3 C -0.002096 0.001090 -0.052341 -0.002051 -0.035420 -0.000860 4 H 0.000009 -0.000088 -0.000033 0.001538 0.000576 -0.000048 5 C -0.007361 -0.000103 -0.087114 -0.002006 -0.042982 -0.015119 6 H 0.000077 0.000009 0.001773 -0.000044 -0.000344 0.000795 7 C 0.000248 0.002415 -0.095681 -0.000286 0.009772 -0.015224 8 H 0.000209 -0.000063 0.001575 -0.000023 -0.002285 -0.000854 9 C 0.000125 -0.020148 0.001946 0.002537 -0.037004 0.001149 10 H 0.001865 -0.008490 -0.002339 -0.000088 0.002145 0.000018 11 H -0.010071 0.004425 0.005795 0.000087 -0.008684 -0.000327 12 C 0.156342 0.402488 -0.146652 -0.023022 0.028291 0.000929 13 H 0.537121 -0.000489 0.051252 -0.012102 0.036200 -0.000177 14 H -0.000489 0.519628 0.008227 0.000070 0.000961 0.000008 15 C 0.051252 0.008227 5.276265 0.413368 0.656645 -0.026446 16 H -0.012102 0.000070 0.413368 0.435567 -0.020129 0.000738 17 C 0.036200 0.000961 0.656645 -0.020129 4.787267 0.420502 18 H -0.000177 0.000008 -0.026446 0.000738 0.420502 0.444291 19 O 0.248542 0.001710 0.167562 -0.005822 -0.065326 0.001006 20 O -0.016565 0.001180 -0.032190 0.002797 0.172703 -0.025579 21 C -0.038233 -0.042905 -0.077488 -0.000790 -0.027523 0.004767 22 H 0.001600 -0.000162 0.002323 -0.000136 0.003793 -0.000030 23 H -0.064148 -0.006628 0.017731 0.000351 -0.002299 -0.000241 19 20 21 22 23 1 C -0.041107 0.000393 0.017561 -0.000789 0.015293 2 H 0.002070 -0.000022 -0.000410 0.000024 -0.000347 3 C 0.006872 0.002214 -0.003628 0.000004 -0.001355 4 H 0.000008 -0.000004 0.000022 0.000000 0.000030 5 C 0.002247 -0.005971 0.001636 -0.000078 0.000735 6 H 0.000011 -0.000027 -0.000011 -0.000001 0.000034 7 C -0.003939 -0.032597 0.015342 0.000121 -0.000649 8 H -0.000026 0.000646 -0.000140 0.000033 -0.000387 9 C 0.077684 -0.008762 -0.369804 0.014198 -0.149855 10 H -0.002935 0.000455 0.009835 0.000114 -0.015216 11 H 0.011406 0.007209 -0.114993 0.003126 0.016570 12 C -1.175431 -0.045864 0.147764 0.047178 -0.383214 13 H 0.248542 -0.016565 -0.038233 0.001600 -0.064148 14 H 0.001710 0.001180 -0.042905 -0.000162 -0.006628 15 C 0.167562 -0.032190 -0.077488 0.002323 0.017731 16 H -0.005822 0.002797 -0.000790 -0.000136 0.000351 17 C -0.065326 0.172703 -0.027523 0.003793 -0.002299 18 H 0.001006 -0.025579 0.004767 -0.000030 -0.000241 19 O 8.934886 -0.003876 -0.196685 -0.054396 0.077812 20 O -0.003876 8.479058 0.195918 -0.032100 -0.043859 21 C -0.196685 0.195918 5.403289 0.378977 0.616833 22 H -0.054396 -0.032100 0.378977 0.568098 -0.078522 23 H 0.077812 -0.043859 0.616833 -0.078522 0.753582 Mulliken charges: 1 1 C -0.086240 2 H 0.131849 3 C -0.214955 4 H 0.115852 5 C -0.126485 6 H 0.125683 7 C -0.170062 8 H 0.139074 9 C -0.210823 10 H 0.122723 11 H 0.152656 12 C -0.762297 13 H 0.157097 14 H 0.160107 15 C -0.016703 16 H 0.225328 17 C 0.169052 18 H 0.210534 19 O 0.017727 20 O -0.615158 21 C 0.080667 22 H 0.146626 23 H 0.247748 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.045608 3 C -0.099103 5 C -0.000802 7 C -0.030988 9 C 0.064556 12 C -0.602190 15 C 0.208625 17 C 0.379586 19 O 0.174824 20 O -0.615158 21 C 0.475042 Electronic spatial extent (au): = 1146.6468 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.2248 Y= -0.3373 Z= -1.3148 Tot= 1.8283 Quadrupole moment (field-independent basis, Debye-Ang): XX= -69.1000 YY= -63.3212 ZZ= -67.5247 XY= 2.1208 XZ= -6.6910 YZ= -1.2237 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.4513 YY= 3.3274 ZZ= -0.8761 XY= 2.1208 XZ= -6.6910 YZ= -1.2237 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -22.7736 YYY= 0.0524 ZZZ= -6.9462 XYY= 1.5173 XXY= -6.4934 XXZ= -3.8060 XZZ= -5.1282 YZZ= 1.9558 YYZ= -6.7470 XYZ= -0.4903 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -691.1105 YYYY= -438.5342 ZZZZ= -381.9346 XXXY= 9.7968 XXXZ= -26.5039 YYYX= -1.1049 YYYZ= -6.1102 ZZZX= -10.5754 ZZZY= -4.7441 XXYY= -198.3998 XXZZ= -182.0397 YYZZ= -133.3376 XXYZ= -0.3980 YYXZ= -8.7514 ZZXY= -0.1682 N-N= 7.240201123685D+02 E-N=-2.612075081898D+03 KE= 5.007795680853D+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 -0.052996735 0.027463461 0.039879583 2 1 -0.000273066 0.005716257 -0.004657082 3 6 0.036921536 0.024869154 0.024405653 4 1 -0.005834407 0.003688948 -0.004121393 5 6 0.011746085 -0.012990772 0.050539895 6 1 -0.006165811 -0.002436416 0.000983625 7 6 0.014068171 0.002663188 0.033168719 8 1 -0.000836869 -0.008076072 0.002896755 9 6 0.076183019 0.018212810 0.146203401 10 1 -0.000302820 0.015666953 -0.002900360 11 1 0.019164641 0.028846906 0.036160176 12 6 0.119279954 0.025315083 0.589886966 13 1 -0.231108888 0.736883799 1.407367736 14 1 0.006788056 0.003283879 -0.005866641 15 6 0.069180752 -0.003359497 -0.144856109 16 1 -0.019260396 0.015380250 -0.017141945 17 6 -0.022732110 -0.015469172 -0.029876755 18 1 -0.011776853 -0.012977915 -0.009970266 19 8 0.299447390 -1.003707330 -1.842221307 20 8 -0.000518369 -0.037615949 -0.007898887 21 6 -0.237764190 0.202398836 -0.142030276 22 1 0.016031923 -0.006957181 -0.016218364 23 1 -0.079241013 -0.006799219 -0.103733123 ------------------------------------------------------------------- Cartesian Forces: Max 1.842221307 RMS 0.332727895 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 1.980664690 RMS 0.207641853 Search for a local minimum. Step number 1 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00607 0.01107 0.01196 0.01346 0.01548 Eigenvalues --- 0.01591 0.01952 0.01985 0.02320 0.02412 Eigenvalues --- 0.02664 0.02788 0.04021 0.04277 0.05169 Eigenvalues --- 0.05669 0.05940 0.06532 0.07584 0.08102 Eigenvalues --- 0.08416 0.09288 0.10633 0.11189 0.11514 Eigenvalues --- 0.15950 0.15957 0.15977 0.15987 0.15996 Eigenvalues --- 0.15998 0.16808 0.19040 0.20365 0.20957 Eigenvalues --- 0.21968 0.22470 0.27364 0.29352 0.30312 Eigenvalues --- 0.30758 0.33248 0.33284 0.34087 0.34087 Eigenvalues --- 0.34425 0.35058 0.35058 0.35073 0.35073 Eigenvalues --- 0.36188 0.36188 0.38398 0.39047 0.44202 Eigenvalues --- 0.46916 3.863061000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.43098986D+00 EMin= 6.07179314D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.485 Iteration 1 RMS(Cart)= 0.12410660 RMS(Int)= 0.00511412 Iteration 2 RMS(Cart)= 0.00848479 RMS(Int)= 0.00047269 Iteration 3 RMS(Cart)= 0.00004054 RMS(Int)= 0.00047199 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00047199 Iteration 1 RMS(Cart)= 0.00003044 RMS(Int)= 0.00000583 Iteration 2 RMS(Cart)= 0.00000259 RMS(Int)= 0.00000606 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000610 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05581 -0.00620 0.00000 -0.00169 -0.00169 2.05412 R2 2.53850 -0.00707 0.00000 0.00000 0.00000 2.53850 R3 2.85779 -0.07330 0.00000 -0.01172 -0.01173 2.84605 R4 4.15740 0.17751 0.00000 0.00000 0.00000 4.15740 R5 2.05557 -0.00744 0.00000 -0.00202 -0.00202 2.05354 R6 2.77263 -0.08355 0.00000 0.00000 0.00000 2.77263 R7 2.05557 -0.00666 0.00000 -0.00181 -0.00181 2.05376 R8 2.53850 -0.03408 0.00000 0.00000 0.00000 2.53850 R9 2.05581 -0.00835 0.00000 -0.00227 -0.00227 2.05354 R10 2.85779 0.02889 0.00000 0.00748 0.00748 2.86526 R11 4.15723 0.32485 0.00000 0.00000 0.00000 4.15723 R12 2.08556 -0.00238 0.00000 -0.00065 -0.00065 2.08491 R13 2.07183 -0.01530 0.00000 -0.00418 -0.00418 2.06765 R14 2.90961 0.02328 0.00000 0.01585 0.01582 2.92544 R15 2.08556 0.46215 0.00000 0.16146 0.16134 2.24691 R16 2.07183 -0.00923 0.00000 -0.00253 -0.00253 2.06930 R17 1.09734 1.98066 0.00000 0.17965 0.17954 1.27688 R18 2.03789 -0.02464 0.00000 -0.00666 -0.00666 2.03123 R19 2.51355 0.06583 0.00000 0.00000 0.00000 2.51355 R20 2.62562 0.02499 0.00000 0.00838 0.00798 2.63360 R21 2.03789 -0.01540 0.00000 -0.00416 -0.00416 2.03372 R22 2.62564 0.00305 0.00000 0.00224 0.00280 2.62843 R23 2.69846 0.27233 0.00000 0.06839 0.06794 2.76640 R24 2.69843 -0.08525 0.00000 -0.02089 -0.02074 2.67769 R25 2.06619 -0.00447 0.00000 -0.00122 -0.00122 2.06497 R26 2.08618 -0.08610 0.00000 -0.02366 -0.02366 2.06252 A1 2.10846 -0.03307 0.00000 -0.01042 -0.01040 2.09806 A2 2.07106 -0.02601 0.00000 -0.00941 -0.00940 2.06167 A3 2.10157 0.05820 0.00000 0.01964 0.01960 2.12118 A4 2.10707 0.02326 0.00000 0.00624 0.00624 2.11332 A5 2.10691 -0.04497 0.00000 -0.01208 -0.01214 2.09477 A6 2.06902 0.02074 0.00000 0.00563 0.00563 2.07465 A7 2.06902 0.00642 0.00000 0.00396 0.00398 2.07300 A8 2.10691 -0.01015 0.00000 -0.00723 -0.00728 2.09964 A9 2.10707 0.00417 0.00000 0.00335 0.00336 2.11044 A10 2.10846 -0.03542 0.00000 -0.00815 -0.00815 2.10031 A11 2.10157 0.07162 0.00000 0.01613 0.01607 2.11764 A12 2.07106 -0.03878 0.00000 -0.00875 -0.00875 2.06231 A13 1.89244 0.06328 0.00000 0.01186 0.01197 1.90441 A14 1.93485 -0.02240 0.00000 -0.00830 -0.00825 1.92661 A15 1.95327 -0.10897 0.00000 -0.01967 -0.01972 1.93355 A16 1.84949 -0.02940 0.00000 -0.00712 -0.00719 1.84229 A17 1.91174 0.05288 0.00000 0.01365 0.01374 1.92548 A18 1.91887 0.05070 0.00000 0.01068 0.01049 1.92935 A19 1.95327 0.01713 0.00000 -0.00471 -0.00470 1.94857 A20 1.89244 -0.11986 0.00000 -0.02347 -0.02360 1.86884 A21 1.93485 -0.00766 0.00000 -0.00476 -0.00469 1.93017 A22 1.91174 -0.05921 0.00000 -0.00190 -0.00233 1.90941 A23 1.91887 0.05710 0.00000 0.01688 0.01683 1.93570 A24 1.84949 0.11367 0.00000 0.01858 0.01857 1.86806 A25 2.52419 -0.13613 0.00000 -0.03984 -0.03971 2.48448 A26 2.31358 -0.00235 0.00000 -0.00035 0.00008 2.31366 A27 2.04068 0.00329 0.00000 0.00164 0.00208 2.04275 A28 1.92801 0.00056 0.00000 -0.00092 -0.00182 1.92619 A29 2.31359 -0.03165 0.00000 -0.00938 -0.00958 2.30400 A30 1.92800 0.05458 0.00000 0.01626 0.01597 1.94397 A31 2.04068 -0.02809 0.00000 -0.00850 -0.00873 2.03195 A32 1.64130 -0.35119 0.00000 -0.08017 -0.08231 1.55898 A33 0.89499 0.31444 0.00000 0.10587 0.10611 1.00110 A34 1.81617 -0.07496 0.00000 -0.01324 -0.01220 1.80397 A35 1.81618 -0.01917 0.00000 -0.00211 -0.00199 1.81419 A36 1.87460 0.03786 0.00000 0.00198 0.00098 1.87559 A37 1.91591 -0.05477 0.00000 -0.01108 -0.01071 1.90521 A38 1.91025 0.06168 0.00000 0.01788 0.01798 1.92822 A39 1.91594 0.09446 0.00000 0.02458 0.02489 1.94082 A40 1.91025 -0.10724 0.00000 -0.02277 -0.02243 1.88782 A41 1.93586 -0.03004 0.00000 -0.01022 -0.01018 1.92567 D1 -0.01601 -0.02745 0.00000 -0.00471 -0.00472 -0.02072 D2 3.10505 -0.08341 0.00000 -0.01653 -0.01657 3.08848 D3 -3.08731 -0.01174 0.00000 -0.00112 -0.00109 -3.08841 D4 0.03374 -0.06770 0.00000 -0.01295 -0.01294 0.02080 D5 2.68592 0.03865 0.00000 0.00524 0.00523 2.69115 D6 -1.48669 -0.10461 0.00000 -0.01579 -0.01583 -1.50252 D7 0.53668 -0.04201 0.00000 -0.00977 -0.00976 0.52692 D8 -0.52447 0.02289 0.00000 0.00166 0.00161 -0.52286 D9 1.58611 -0.12037 0.00000 -0.01937 -0.01946 1.56665 D10 -2.67371 -0.05777 0.00000 -0.01335 -0.01339 -2.68710 D11 -2.92122 0.04422 0.00000 0.00969 0.00970 -2.91153 D12 0.24047 0.01941 0.00000 0.00549 0.00553 0.24600 D13 0.20027 -0.01049 0.00000 -0.00187 -0.00188 0.19839 D14 -2.92122 -0.03530 0.00000 -0.00607 -0.00604 -2.92727 D15 3.10505 0.01945 0.00000 0.00150 0.00144 3.10649 D16 0.03374 0.06442 0.00000 0.01474 0.01472 0.04846 D17 -0.01601 -0.00593 0.00000 -0.00280 -0.00282 -0.01883 D18 -3.08731 0.03904 0.00000 0.01044 0.01046 -3.07685 D19 1.58611 -0.02219 0.00000 -0.00694 -0.00700 1.57911 D20 -2.67371 -0.03302 0.00000 -0.01320 -0.01333 -2.68704 D21 -0.52447 -0.06191 0.00000 -0.01953 -0.01957 -0.54404 D22 -1.48669 0.02182 0.00000 0.00602 0.00600 -1.48068 D23 0.53668 0.01099 0.00000 -0.00023 -0.00032 0.53636 D24 2.68592 -0.01790 0.00000 -0.00657 -0.00656 2.67936 D25 0.73592 -0.00576 0.00000 0.00436 0.00430 0.74022 D26 -1.36344 0.17364 0.00000 0.03818 0.03824 -1.32520 D27 2.89418 0.03784 0.00000 0.00716 0.00716 2.90134 D28 -1.36344 -0.05049 0.00000 -0.00703 -0.00706 -1.37050 D29 2.82039 0.12891 0.00000 0.02678 0.02688 2.84727 D30 0.79482 -0.00690 0.00000 -0.00423 -0.00420 0.79062 D31 2.89418 -0.07453 0.00000 -0.01242 -0.01256 2.88162 D32 0.79482 0.10487 0.00000 0.02139 0.02138 0.81620 D33 -1.23075 -0.03094 0.00000 -0.00962 -0.00970 -1.24045 D34 0.52932 -0.10912 0.00000 -0.04147 -0.04164 0.48768 D35 2.66538 -0.20046 0.00000 -0.06325 -0.06324 2.60214 D36 -1.54867 -0.10012 0.00000 -0.03390 -0.03384 -1.58251 D37 -1.40145 0.23628 0.00000 0.03280 0.03004 -1.37141 D38 3.05256 0.09189 0.00000 -0.00042 0.00254 3.05511 D39 -0.00002 0.03360 0.00000 0.00779 0.00780 0.00778 D40 3.09279 -0.10350 0.00000 -0.03517 -0.03531 3.05749 D41 -3.09278 -0.00629 0.00000 -0.00203 -0.00218 -3.09496 D42 0.00003 -0.14339 0.00000 -0.04499 -0.04528 -0.04525 D43 2.09222 -0.14741 0.00000 -0.05649 -0.05602 2.03620 D44 2.98306 0.09396 0.00000 0.03353 0.03291 3.01596 D45 -1.08970 -0.11463 0.00000 -0.04842 -0.04781 -1.13752 D46 -0.19887 0.12674 0.00000 0.04159 0.04111 -0.15776 D47 0.19883 0.12469 0.00000 0.03526 0.03536 0.23419 D48 -2.98306 0.01087 0.00000 -0.00039 -0.00055 -2.98361 D49 1.78087 -0.33399 0.00000 -0.07756 -0.07760 1.70327 D50 -2.42001 -0.22894 0.00000 -0.05308 -0.05316 -2.47317 D51 -0.29147 -0.26157 0.00000 -0.06134 -0.06121 -0.35267 D52 0.31798 -0.03740 0.00000 -0.01818 -0.01818 0.29980 D53 2.40028 0.06766 0.00000 0.00630 0.00626 2.40654 D54 -1.75436 0.03503 0.00000 -0.00196 -0.00179 -1.75615 D55 -0.31796 -0.04424 0.00000 -0.00685 -0.00646 -0.32442 D56 -2.40025 -0.05371 0.00000 -0.00850 -0.00829 -2.40854 D57 1.75437 -0.00788 0.00000 0.00311 0.00320 1.75757 Item Value Threshold Converged? Maximum Force 1.952878 0.000450 NO RMS Force 0.209634 0.000300 NO Maximum Displacement 0.566413 0.001800 NO RMS Displacement 0.128486 0.001200 NO Predicted change in Energy=-6.177360D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.124233 -1.288780 0.033602 2 1 0 0.109372 -2.370401 0.140540 3 6 0 1.292775 -0.626233 0.026780 4 1 0 2.236405 -1.151758 0.146270 5 6 0 1.312291 0.825538 -0.184631 6 1 0 2.260543 1.309766 -0.402530 7 6 0 0.178244 1.539416 -0.090717 8 1 0 0.197240 2.618812 -0.214940 9 6 0 -1.134863 0.886400 0.294352 10 1 0 -1.250284 0.926225 1.390862 11 1 0 -1.976891 1.456039 -0.110207 12 6 0 -1.184339 -0.580275 -0.198551 13 1 0 -1.387211 -0.596627 -1.370014 14 1 0 -2.006770 -1.124816 0.277021 15 6 0 0.016751 -0.396810 -1.974591 16 1 0 0.847215 -1.071023 -1.869075 17 6 0 -0.056402 0.914221 -2.186827 18 1 0 0.702365 1.665982 -2.318492 19 8 0 -1.260386 -0.952836 -1.930007 20 8 0 -1.373414 1.327486 -2.358030 21 6 0 -2.138979 0.218081 -1.921063 22 1 0 -2.986220 0.035834 -2.586674 23 1 0 -2.489829 0.424491 -0.908377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086996 0.000000 3 C 1.343319 2.110806 0.000000 4 H 2.119609 2.451406 1.086689 0.000000 5 C 2.435046 3.430274 1.467214 2.207529 0.000000 6 H 3.392119 4.297218 2.206575 2.522075 1.086801 7 C 2.831442 3.917255 2.438446 3.396263 1.343318 8 H 3.916169 5.002633 3.433503 4.301844 2.111892 9 C 2.526801 3.489776 2.872818 3.942267 2.494332 10 H 2.938996 3.778850 3.276887 4.245471 3.009835 11 H 3.459687 4.365433 3.878832 4.961678 3.349894 12 C 1.506066 2.234552 2.487766 3.485253 2.865251 13 H 2.175702 2.769081 3.022290 3.967101 3.273377 14 H 2.151119 2.459302 3.346372 4.245275 3.877264 15 C 2.200000 2.894377 2.384609 3.161465 2.525176 16 H 2.047022 2.504266 1.997656 2.449079 2.578875 17 C 3.133073 4.029002 3.015515 3.868924 2.426927 18 H 3.820628 4.763493 3.332136 4.045737 2.373123 19 O 2.426065 2.858828 3.233314 4.071615 3.581567 20 O 3.848077 4.702752 4.075893 5.044697 3.491221 21 C 3.348652 4.000691 4.035330 5.029345 3.910941 22 H 4.277308 4.776019 5.057497 6.012918 4.987047 23 H 3.264344 3.958218 4.035670 5.092556 3.891113 6 7 8 9 10 6 H 0.000000 7 C 2.118002 0.000000 8 H 2.450716 1.086687 0.000000 9 C 3.491943 1.516232 2.243910 0.000000 10 H 3.960967 2.147504 2.745683 1.103287 0.000000 11 H 4.250023 2.156836 2.467764 1.094151 1.749820 12 C 3.934599 2.522172 3.484708 1.548075 2.190919 13 H 4.228057 2.941076 3.766130 2.243471 3.155988 14 H 4.959732 3.465206 4.372007 2.192148 2.453504 15 C 3.227751 2.706295 3.496131 2.849727 3.831719 16 H 3.133114 3.228695 4.095549 3.527117 4.360698 17 C 2.951000 2.199910 2.618837 2.705569 3.771651 18 H 2.495138 2.292096 2.363889 3.287873 4.256687 19 O 4.455277 3.415255 4.221707 2.889000 3.815645 20 O 4.126734 2.755588 2.954203 2.699369 3.772315 21 C 4.780534 3.235060 3.759293 2.522491 3.501441 22 H 5.824252 4.301673 4.736172 3.528639 4.430244 23 H 4.858562 3.005036 3.537830 1.869719 2.659832 11 12 13 14 15 11 H 0.000000 12 C 2.186897 0.000000 13 H 2.479571 1.189012 0.000000 14 H 2.609914 1.095029 1.837270 0.000000 15 C 3.299028 2.151881 1.541606 3.113581 0.000000 16 H 4.177946 2.675573 2.338113 3.571254 1.074880 17 C 2.879965 2.731117 2.172763 3.745952 1.330112 18 H 3.478364 3.619319 3.222629 4.675966 2.200783 19 O 3.102858 1.772717 0.675694 2.336159 1.393640 20 O 2.330969 2.887672 2.163002 3.654917 2.247840 21 C 2.199547 2.125030 1.237965 2.579229 2.242348 22 H 3.027972 3.054422 2.106442 3.241478 3.095103 23 H 1.401524 1.793798 1.572118 2.009693 2.845047 16 17 18 19 20 16 H 0.000000 17 C 2.204242 0.000000 18 H 2.777436 1.076201 0.000000 19 O 2.111791 2.236389 3.295682 0.000000 20 O 3.305014 1.390906 2.103569 2.322897 0.000000 21 C 3.252974 2.211870 3.213659 1.463916 1.416972 22 H 4.054048 3.084684 4.041654 2.094560 2.078891 23 H 3.780921 2.792103 3.704029 2.110045 2.040411 21 22 23 21 C 0.000000 22 H 1.092735 0.000000 23 H 1.091437 1.792802 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 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 1.241285 -1.376215 0.149569 2 1 0 1.432217 -2.437938 0.015963 3 6 0 2.064532 -0.467187 -0.398553 4 1 0 2.940251 -0.772642 -0.964862 5 6 0 1.766316 0.963839 -0.272260 6 1 0 2.310958 1.668662 -0.894938 7 6 0 0.849054 1.389536 0.611999 8 1 0 0.651034 2.451586 0.729159 9 6 0 0.143712 0.423075 1.543345 10 1 0 0.720789 0.337527 2.479777 11 1 0 -0.833096 0.819882 1.835848 12 6 0 -0.011279 -0.966342 0.878488 13 1 0 -0.885505 -0.923791 0.073710 14 1 0 -0.292209 -1.724014 1.617474 15 6 0 -0.186469 -0.356498 -1.177719 16 1 0 0.611256 -0.830640 -1.720113 17 6 0 -0.539639 0.917039 -1.027478 18 1 0 -0.123793 1.830448 -1.416022 19 8 0 -1.084750 -1.190327 -0.514356 20 8 0 -1.724036 1.033271 -0.307539 21 6 0 -1.912749 -0.255730 0.249842 22 1 0 -2.958427 -0.565870 0.183192 23 1 0 -1.591758 -0.225854 1.292582 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0082651 1.3923689 1.2304466 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 708.4245210996 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 7.43D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method2\diene+dioxole_opt631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999400 -0.015028 -0.030526 -0.006514 Ang= -3.97 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=329172976. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -496.598945408 A.U. after 16 cycles NFock= 16 Conv=0.37D-08 -V/T= 1.9943 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 -0.047369878 0.023740705 0.043694041 2 1 0.000459951 0.004704574 -0.004049514 3 6 0.031936292 0.022134538 0.031403431 4 1 -0.005342924 0.003356653 -0.003650972 5 6 0.012604910 -0.005336969 0.057741111 6 1 -0.005386605 -0.001914625 0.002363755 7 6 0.016174070 0.006269305 0.028029345 8 1 0.000679813 -0.005926809 0.002520611 9 6 0.017726949 -0.013105996 0.056113812 10 1 0.000606706 0.011754900 -0.004353962 11 1 0.008279072 0.008568112 0.012458232 12 6 0.070336886 0.028007096 0.396573651 13 1 -0.129004519 0.321981034 0.762125682 14 1 0.002364396 0.002328640 -0.000738452 15 6 0.062834488 -0.002073405 -0.154770378 16 1 -0.022812254 0.013434352 -0.027437534 17 6 -0.014133166 -0.016946545 -0.036764012 18 1 -0.012399489 -0.012198875 -0.012986848 19 8 0.148190468 -0.467432781 -0.994838103 20 8 0.003447108 -0.035444702 0.008885466 21 6 -0.140358202 0.129697816 -0.111873101 22 1 0.015927536 -0.002096322 -0.003741611 23 1 -0.014761608 -0.013500697 -0.046704649 ------------------------------------------------------------------- Cartesian Forces: Max 0.994838103 RMS 0.178370659 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 1.090858864 RMS 0.112852489 Search for a local minimum. Step number 2 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -4.97D-01 DEPred=-6.18D-01 R= 8.05D-01 TightC=F SS= 1.41D+00 RLast= 3.59D-01 DXNew= 5.0454D-01 1.0780D+00 Trust test= 8.05D-01 RLast= 3.59D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.601 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.21447647 RMS(Int)= 0.02649748 Iteration 2 RMS(Cart)= 0.06442695 RMS(Int)= 0.00319289 Iteration 3 RMS(Cart)= 0.00191314 RMS(Int)= 0.00294195 Iteration 4 RMS(Cart)= 0.00002125 RMS(Int)= 0.00294195 Iteration 5 RMS(Cart)= 0.00000025 RMS(Int)= 0.00294195 Iteration 1 RMS(Cart)= 0.00050750 RMS(Int)= 0.00007102 Iteration 2 RMS(Cart)= 0.00002863 RMS(Int)= 0.00007287 Iteration 3 RMS(Cart)= 0.00000175 RMS(Int)= 0.00007309 Iteration 4 RMS(Cart)= 0.00000013 RMS(Int)= 0.00007310 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05412 -0.00509 -0.00337 0.00000 -0.00337 2.05075 R2 2.53850 0.01328 0.00000 0.00000 0.00000 2.53850 R3 2.84605 -0.07788 -0.02347 0.00000 -0.02396 2.82209 R4 4.15740 0.18737 0.00000 0.00000 0.00000 4.15740 R5 2.05354 -0.00666 -0.00405 0.00000 -0.00405 2.04950 R6 2.77263 -0.04836 0.00000 0.00000 0.00000 2.77263 R7 2.05376 -0.00603 -0.00362 0.00000 -0.00362 2.05013 R8 2.53850 -0.02230 0.00000 0.00000 0.00000 2.53850 R9 2.05354 -0.00616 -0.00454 0.00000 -0.00454 2.04900 R10 2.86526 0.01884 0.01496 0.00000 0.01509 2.88035 R11 4.15723 0.18734 0.00000 0.00000 0.00000 4.15723 R12 2.08491 -0.00397 -0.00131 0.00000 -0.00131 2.08360 R13 2.06765 -0.00652 -0.00837 0.00000 -0.00837 2.05928 R14 2.92544 -0.00983 0.03165 0.00000 0.03058 2.95602 R15 2.24691 0.27870 0.32269 0.00000 0.31856 2.56547 R16 2.06930 -0.00325 -0.00505 0.00000 -0.00505 2.06425 R17 1.27688 1.09086 0.35908 0.00000 0.35588 1.63275 R18 2.03123 -0.02875 -0.01332 0.00000 -0.01332 2.01791 R19 2.51355 0.01369 0.00000 0.00000 0.00000 2.51355 R20 2.63360 0.00390 0.01596 0.00000 0.01425 2.64785 R21 2.03372 -0.01567 -0.00833 0.00000 -0.00833 2.02540 R22 2.62843 0.02543 0.00559 0.00000 0.00937 2.63780 R23 2.76640 0.13546 0.13587 0.00000 0.13329 2.89970 R24 2.67769 -0.03986 -0.04148 0.00000 -0.04003 2.63766 R25 2.06497 -0.00972 -0.00244 0.00000 -0.00244 2.06253 R26 2.06252 -0.04114 -0.04732 0.00000 -0.04732 2.01519 A1 2.09806 -0.02234 -0.02081 0.00000 -0.02063 2.07743 A2 2.06167 -0.01911 -0.01879 0.00000 -0.01842 2.04325 A3 2.12118 0.04208 0.03921 0.00000 0.03861 2.15978 A4 2.11332 0.01246 0.01248 0.00000 0.01270 2.12601 A5 2.09477 -0.02340 -0.02427 0.00000 -0.02507 2.06970 A6 2.07465 0.01025 0.01126 0.00000 0.01142 2.08607 A7 2.07300 0.00657 0.00796 0.00000 0.00795 2.08095 A8 2.09964 -0.01112 -0.01455 0.00000 -0.01459 2.08505 A9 2.11044 0.00485 0.00673 0.00000 0.00672 2.11716 A10 2.10031 -0.01407 -0.01631 0.00000 -0.01649 2.08382 A11 2.11764 0.02657 0.03213 0.00000 0.03206 2.14970 A12 2.06231 -0.01440 -0.01750 0.00000 -0.01767 2.04465 A13 1.90441 0.01749 0.02393 0.00000 0.02535 1.92976 A14 1.92661 -0.00729 -0.01650 0.00000 -0.01631 1.91029 A15 1.93355 -0.03502 -0.03943 0.00000 -0.04074 1.89282 A16 1.84229 -0.01123 -0.01439 0.00000 -0.01493 1.82736 A17 1.92548 0.02664 0.02749 0.00000 0.02833 1.95382 A18 1.92935 0.01125 0.02098 0.00000 0.02002 1.94938 A19 1.94857 0.00247 -0.00941 0.00000 -0.00803 1.94054 A20 1.86884 -0.05070 -0.04721 0.00000 -0.04852 1.82032 A21 1.93017 0.01856 -0.00937 0.00000 -0.00920 1.92097 A22 1.90941 -0.03587 -0.00466 0.00000 -0.01045 1.89896 A23 1.93570 0.01566 0.03367 0.00000 0.03371 1.96941 A24 1.86806 0.04864 0.03714 0.00000 0.03929 1.90735 A25 2.48448 0.10382 -0.07943 0.00000 -0.07726 2.40722 A26 2.31366 0.00836 0.00017 0.00000 0.00224 2.31590 A27 2.04275 0.00671 0.00415 0.00000 0.00623 2.04898 A28 1.92619 -0.01462 -0.00365 0.00000 -0.00800 1.91818 A29 2.30400 -0.00933 -0.01917 0.00000 -0.02004 2.28397 A30 1.94397 0.01741 0.03194 0.00000 0.02938 1.97335 A31 2.03195 -0.01304 -0.01745 0.00000 -0.01842 2.01353 A32 1.55898 -0.12379 -0.16463 0.00000 -0.17543 1.38355 A33 1.00110 0.12975 0.21222 0.00000 0.20928 1.21038 A34 1.80397 0.00676 -0.02439 0.00000 -0.01937 1.78460 A35 1.81419 0.01815 -0.00399 0.00000 -0.00309 1.81109 A36 1.87559 -0.02685 0.00197 0.00000 -0.00340 1.87219 A37 1.90521 -0.00645 -0.02142 0.00000 -0.01956 1.88564 A38 1.92822 0.02003 0.03595 0.00000 0.03658 1.96480 A39 1.94082 0.05584 0.04977 0.00000 0.05222 1.99305 A40 1.88782 -0.03470 -0.04485 0.00000 -0.04361 1.84421 A41 1.92567 -0.00785 -0.02037 0.00000 -0.02007 1.90561 D1 -0.02072 -0.00726 -0.00944 0.00000 -0.01007 -0.03079 D2 3.08848 -0.03221 -0.03313 0.00000 -0.03471 3.05377 D3 -3.08841 -0.01653 -0.00218 0.00000 -0.00230 -3.09071 D4 0.02080 -0.04148 -0.02588 0.00000 -0.02695 -0.00614 D5 2.69115 0.02501 0.01047 0.00000 0.01132 2.70247 D6 -1.50252 -0.04946 -0.03167 0.00000 -0.03449 -1.53701 D7 0.52692 -0.01063 -0.01952 0.00000 -0.01978 0.50714 D8 -0.52286 0.03389 0.00321 0.00000 0.00354 -0.51932 D9 1.56665 -0.04058 -0.03892 0.00000 -0.04227 1.52438 D10 -2.68710 -0.00175 -0.02677 0.00000 -0.02755 -2.71465 D11 -2.91153 0.02007 0.01939 0.00000 0.01996 -2.89157 D12 0.24600 -0.00126 0.01106 0.00000 0.01147 0.25746 D13 0.19839 -0.00426 -0.00375 0.00000 -0.00406 0.19433 D14 -2.92727 -0.02560 -0.01208 0.00000 -0.01255 -2.93982 D15 3.10649 0.01670 0.00287 0.00000 0.00289 3.10938 D16 0.04846 0.04462 0.02944 0.00000 0.02999 0.07845 D17 -0.01883 -0.00511 -0.00565 0.00000 -0.00578 -0.02461 D18 -3.07685 0.02281 0.02092 0.00000 0.02131 -3.05554 D19 1.57911 -0.01264 -0.01401 0.00000 -0.01449 1.56462 D20 -2.68704 -0.02017 -0.02665 0.00000 -0.02733 -2.71437 D21 -0.54404 -0.03495 -0.03914 0.00000 -0.03970 -0.58374 D22 -1.48068 0.01473 0.01201 0.00000 0.01206 -1.46863 D23 0.53636 0.00720 -0.00064 0.00000 -0.00079 0.53557 D24 2.67936 -0.00758 -0.01312 0.00000 -0.01316 2.66620 D25 0.74022 -0.01634 0.00860 0.00000 0.00814 0.74836 D26 -1.32520 0.06794 0.07648 0.00000 0.07842 -1.24678 D27 2.90134 0.02102 0.01432 0.00000 0.01517 2.91651 D28 -1.37050 -0.03293 -0.01412 0.00000 -0.01491 -1.38541 D29 2.84727 0.05135 0.05376 0.00000 0.05537 2.90264 D30 0.79062 0.00443 -0.00840 0.00000 -0.00788 0.78274 D31 2.88162 -0.04196 -0.02511 0.00000 -0.02668 2.85495 D32 0.81620 0.04232 0.04277 0.00000 0.04360 0.85981 D33 -1.24045 -0.00460 -0.01939 0.00000 -0.01965 -1.26009 D34 0.48768 0.02691 -0.08328 0.00000 -0.08403 0.40365 D35 2.60214 -0.02091 -0.12649 0.00000 -0.12623 2.47591 D36 -1.58251 0.00630 -0.06767 0.00000 -0.06739 -1.64990 D37 -1.37141 0.19329 0.06008 0.00000 0.04805 -1.32337 D38 3.05511 0.12810 0.00509 0.00000 0.02693 3.08204 D39 0.00778 0.01693 0.01559 0.00000 0.01597 0.02375 D40 3.05749 -0.05307 -0.07061 0.00000 -0.07109 2.98640 D41 -3.09496 0.00229 -0.00435 0.00000 -0.00518 -3.10014 D42 -0.04525 -0.06771 -0.09056 0.00000 -0.09224 -0.13749 D43 2.03620 -0.04792 -0.11203 0.00000 -0.10830 1.92791 D44 3.01596 0.04976 0.06581 0.00000 0.06200 3.07796 D45 -1.13752 -0.03568 -0.09562 0.00000 -0.09083 -1.22834 D46 -0.15776 0.06201 0.08222 0.00000 0.07947 -0.07829 D47 0.23419 0.05524 0.07072 0.00000 0.07185 0.30604 D48 -2.98361 -0.00292 -0.00110 0.00000 -0.00148 -2.98509 D49 1.70327 -0.14314 -0.15519 0.00000 -0.15823 1.54504 D50 -2.47317 -0.09550 -0.10631 0.00000 -0.10871 -2.58189 D51 -0.35267 -0.09670 -0.12241 0.00000 -0.12364 -0.47631 D52 0.29980 -0.03054 -0.03636 0.00000 -0.03613 0.26367 D53 2.40654 0.01709 0.01252 0.00000 0.01339 2.41993 D54 -1.75615 0.01589 -0.00358 0.00000 -0.00154 -1.75768 D55 -0.32442 -0.00413 -0.01291 0.00000 -0.01135 -0.33577 D56 -2.40854 -0.01192 -0.01658 0.00000 -0.01606 -2.42460 D57 1.75757 -0.01413 0.00640 0.00000 0.00649 1.76406 Item Value Threshold Converged? Maximum Force 1.072657 0.000450 NO RMS Force 0.112755 0.000300 NO Maximum Displacement 1.135904 0.001800 NO RMS Displacement 0.259649 0.001200 NO Predicted change in Energy=-2.897207D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.139893 -1.291810 0.105367 2 1 0 0.083901 -2.372139 0.191608 3 6 0 1.344545 -0.708665 -0.009795 4 1 0 2.262962 -1.285196 0.009335 5 6 0 1.404548 0.739444 -0.238039 6 1 0 2.338020 1.186200 -0.563633 7 6 0 0.307500 1.486828 -0.032118 8 1 0 0.361186 2.560703 -0.172051 9 6 0 -0.992809 0.922597 0.528312 10 1 0 -0.998327 0.982463 1.629267 11 1 0 -1.826249 1.549897 0.213085 12 6 0 -1.152849 -0.548794 0.022047 13 1 0 -1.441652 -0.526202 -1.304272 14 1 0 -1.934960 -1.096907 0.552253 15 6 0 -0.058037 -0.260891 -1.828031 16 1 0 0.806656 -0.807251 -1.521342 17 6 0 -0.261396 1.023825 -2.106146 18 1 0 0.414340 1.855752 -2.110856 19 8 0 -1.245150 -0.982346 -2.011268 20 8 0 -1.517904 1.270858 -2.661658 21 6 0 -2.251822 0.126554 -2.345180 22 1 0 -2.893104 -0.231076 -3.152713 23 1 0 -2.857449 0.394886 -1.509471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085212 0.000000 3 C 1.343319 2.096886 0.000000 4 H 2.125250 2.441921 1.084548 0.000000 5 C 2.417286 3.407441 1.467214 2.212970 0.000000 6 H 3.379328 4.279395 2.210033 2.538056 1.084883 7 C 2.787081 3.871909 2.428199 3.392591 1.343318 8 H 3.868822 4.953995 3.417907 4.294251 2.099986 9 C 2.522992 3.482522 2.900654 3.967837 2.523521 10 H 2.964816 3.806762 3.321970 4.289809 3.052818 11 H 3.457256 4.362511 3.899322 4.980052 3.361309 12 C 1.493385 2.209726 2.502708 3.494312 2.875323 13 H 2.252670 2.823553 3.077638 4.003224 3.292350 14 H 2.131363 2.414970 3.349892 4.237070 3.892179 15 C 2.200000 2.925142 2.339598 3.132435 2.380735 16 H 1.823610 2.430112 1.607426 2.166156 2.096809 17 C 3.227071 4.114787 3.158363 4.022340 2.519139 18 H 3.859289 4.825515 3.443250 4.216416 2.394598 19 O 2.548383 2.924134 3.284405 4.059730 3.623507 20 O 4.119707 4.896767 4.375443 5.287964 3.833674 21 C 3.706378 4.258446 4.368692 5.283943 4.264354 22 H 4.575949 4.962982 5.297517 6.139604 5.282712 23 H 3.799567 4.381967 4.596042 5.598934 4.460928 6 7 8 9 10 6 H 0.000000 7 C 2.120353 0.000000 8 H 2.439357 1.084283 0.000000 9 C 3.515146 1.524218 2.237678 0.000000 10 H 3.997690 2.172502 2.753882 1.102595 0.000000 11 H 4.251670 2.148717 2.440273 1.089723 1.735802 12 C 3.942004 2.505855 3.463950 1.564259 2.225260 13 H 4.215067 2.954691 3.749818 2.378832 3.328402 14 H 4.971532 3.470706 4.378928 2.228591 2.522107 15 C 3.071459 2.532477 3.298394 2.797641 3.792490 16 H 2.690006 2.780242 3.655426 3.229788 4.048132 17 C 3.026991 2.199910 2.547611 2.735979 3.807635 18 H 2.557878 2.113923 2.063673 3.133059 4.092283 19 O 4.431405 3.524851 4.303049 3.184642 4.144260 20 O 4.390561 3.208305 3.375325 3.251602 4.331878 21 C 5.036210 3.708197 4.180356 3.236627 4.254416 22 H 6.006385 4.788859 5.221951 4.300236 5.284902 23 H 5.339820 3.659482 4.103543 2.812103 3.695032 11 12 13 14 15 11 H 0.000000 12 C 2.212344 0.000000 13 H 2.600091 1.357586 0.000000 14 H 2.670660 1.092356 2.003931 0.000000 15 C 3.251412 2.168938 1.503032 3.144442 0.000000 16 H 3.936569 2.507690 2.276180 3.449660 1.067830 17 C 2.846813 2.792316 2.106797 3.790172 1.330112 18 H 3.242605 3.575919 3.125538 4.618393 2.187077 19 O 3.420186 2.081071 0.864016 2.657179 1.401182 20 O 2.904666 3.262924 2.253383 4.013660 2.274291 21 C 2.958333 2.695849 1.471719 3.161072 2.286974 22 H 3.954572 3.634354 2.368659 3.923579 3.129421 23 H 2.316165 2.478254 1.701467 2.706869 2.892790 16 17 18 19 20 16 H 0.000000 17 C 2.198993 0.000000 18 H 2.755544 1.071794 0.000000 19 O 2.116741 2.236403 3.289168 0.000000 20 O 3.320005 1.395862 2.092618 2.361002 0.000000 21 C 3.302270 2.196367 3.186448 1.534453 1.395788 22 H 4.084308 3.097736 4.047160 2.140807 2.094783 23 H 3.856286 2.736983 3.633235 2.179008 1.972116 21 22 23 21 C 0.000000 22 H 1.091444 0.000000 23 H 1.066394 1.758790 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 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 1.337157 -1.364391 0.032680 2 1 0 1.478574 -2.427126 -0.135483 3 6 0 2.051325 -0.488787 -0.693809 4 1 0 2.784804 -0.815027 -1.423069 5 6 0 1.773128 0.943480 -0.539102 6 1 0 2.163657 1.641225 -1.272321 7 6 0 1.048576 1.366295 0.510067 8 1 0 0.869110 2.427730 0.639752 9 6 0 0.571946 0.439333 1.622184 10 1 0 1.322616 0.382970 2.427810 11 1 0 -0.311386 0.866065 2.096654 12 6 0 0.273449 -0.965344 1.001950 13 1 0 -0.852358 -0.880477 0.248029 14 1 0 0.143833 -1.743563 1.757474 15 6 0 -0.257248 -0.224064 -0.966085 16 1 0 0.633358 -0.564167 -1.447139 17 6 0 -0.739430 0.989892 -0.715070 18 1 0 -0.354291 1.960832 -0.955253 19 8 0 -1.149672 -1.197874 -0.498554 20 8 0 -2.047937 0.968932 -0.229478 21 6 0 -2.223791 -0.349179 0.194649 22 1 0 -3.199487 -0.771868 -0.051528 23 1 0 -2.108214 -0.328466 1.254558 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0289714 1.2123266 1.0874374 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 686.7866265102 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 1.03D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method2\diene+dioxole_opt631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998468 -0.009844 -0.053837 -0.008144 Ang= -6.34 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=329172976. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -496.939774717 A.U. after 17 cycles NFock= 17 Conv=0.94D-08 -V/T= 1.9973 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 -0.005497371 -0.004560955 0.060070773 2 1 0.000775323 0.003272529 -0.001189341 3 6 0.023105029 -0.000590644 0.060980037 4 1 -0.004952448 0.002641277 0.000003228 5 6 0.022062154 0.012995325 0.054313409 6 1 -0.004806442 -0.001136769 0.003302194 7 6 0.029363362 0.003693231 0.045254258 8 1 0.001287024 -0.003793442 0.001906351 9 6 0.003454116 -0.021129402 0.015573532 10 1 0.005928467 0.006401091 -0.005316488 11 1 -0.000497401 -0.001019684 -0.002177140 12 6 0.002987237 0.031798066 0.134887994 13 1 -0.060924791 0.023131864 0.270973506 14 1 0.002238552 0.002474525 0.003614765 15 6 0.035895399 0.042179070 -0.166469286 16 1 -0.029679174 0.005535598 -0.045471297 17 6 0.000895367 -0.017039748 -0.057613913 18 1 -0.013049493 -0.009757597 -0.014853368 19 8 0.009311273 -0.057409817 -0.306955062 20 8 -0.000353745 -0.030374097 0.011196864 21 6 -0.033285743 0.030165608 -0.079112662 22 1 0.014295585 0.002350173 0.002040362 23 1 0.001447720 -0.019826204 0.015041283 ------------------------------------------------------------------- Cartesian Forces: Max 0.306955062 RMS 0.061134723 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.360749329 RMS 0.049241653 Search for a local minimum. Step number 3 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Linear search step of 1.098 exceeds DXMaxT= 0.505 scaled by 0.919 Quartic linear search produced a step of 1.68753. Iteration 1 RMS(Cart)= 0.26128071 RMS(Int)= 0.06605343 Iteration 2 RMS(Cart)= 0.18124515 RMS(Int)= 0.02825898 Iteration 3 RMS(Cart)= 0.06451490 RMS(Int)= 0.01148132 Iteration 4 RMS(Cart)= 0.00500852 RMS(Int)= 0.01114811 Iteration 5 RMS(Cart)= 0.00020949 RMS(Int)= 0.01114799 Iteration 6 RMS(Cart)= 0.00000728 RMS(Int)= 0.01114799 Iteration 7 RMS(Cart)= 0.00000069 RMS(Int)= 0.01114799 Iteration 1 RMS(Cart)= 0.00325788 RMS(Int)= 0.00051472 Iteration 2 RMS(Cart)= 0.00026513 RMS(Int)= 0.00053491 Iteration 3 RMS(Cart)= 0.00003668 RMS(Int)= 0.00053958 Iteration 4 RMS(Cart)= 0.00000612 RMS(Int)= 0.00054024 Iteration 5 RMS(Cart)= 0.00000105 RMS(Int)= 0.00054034 Iteration 6 RMS(Cart)= 0.00000018 RMS(Int)= 0.00054036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05075 -0.00339 -0.00569 0.00000 -0.00569 2.04506 R2 2.53850 0.01223 0.00000 0.00000 0.00000 2.53850 R3 2.82209 -0.04315 -0.04044 0.00000 -0.04390 2.77818 R4 4.15740 0.21400 0.00000 0.00000 0.00000 4.15740 R5 2.04950 -0.00560 -0.00683 0.00000 -0.00683 2.04267 R6 2.77263 -0.01658 0.00000 0.00000 0.00000 2.77263 R7 2.05013 -0.00559 -0.00612 0.00000 -0.00612 2.04402 R8 2.53850 -0.01592 0.00000 0.00000 0.00000 2.53850 R9 2.04900 -0.00394 -0.00766 0.00000 -0.00766 2.04134 R10 2.88035 0.01377 0.02547 0.00000 0.02660 2.90696 R11 4.15723 0.11347 0.00000 0.00000 0.00000 4.15723 R12 2.08360 -0.00499 -0.00221 0.00000 -0.00220 2.08140 R13 2.05928 0.00042 -0.01412 0.00000 -0.01412 2.04516 R14 2.95602 -0.01049 0.05161 0.00000 0.04533 3.00135 R15 2.56547 0.07835 0.53758 0.00000 0.51141 3.07688 R16 2.06425 -0.00109 -0.00852 0.00000 -0.00852 2.05573 R17 1.63275 0.36075 0.60055 0.00000 0.58565 2.21840 R18 2.01791 -0.03993 -0.02248 0.00000 -0.02248 1.99543 R19 2.51355 -0.01413 0.00000 0.00000 0.00000 2.51355 R20 2.64785 -0.01616 0.02405 0.00000 0.02272 2.67057 R21 2.02540 -0.01574 -0.01405 0.00000 -0.01405 2.01135 R22 2.63780 0.02428 0.01581 0.00000 0.03287 2.67067 R23 2.89970 -0.00205 0.22494 0.00000 0.21527 3.11497 R24 2.63766 -0.01202 -0.06755 0.00000 -0.05573 2.58193 R25 2.06253 -0.01068 -0.00412 0.00000 -0.00411 2.05842 R26 2.01519 0.00598 -0.07986 0.00000 -0.07986 1.93533 A1 2.07743 -0.02271 -0.03481 0.00000 -0.03394 2.04349 A2 2.04325 -0.02322 -0.03108 0.00000 -0.02884 2.01440 A3 2.15978 0.04809 0.06515 0.00000 0.06180 2.22158 A4 2.12601 0.00381 0.02143 0.00000 0.02295 2.14896 A5 2.06970 -0.00806 -0.04231 0.00000 -0.04643 2.02327 A6 2.08607 0.00411 0.01928 0.00000 0.02006 2.10613 A7 2.08095 0.01001 0.01342 0.00000 0.01277 2.09372 A8 2.08505 -0.01776 -0.02462 0.00000 -0.02349 2.06156 A9 2.11716 0.00782 0.01135 0.00000 0.01071 2.12787 A10 2.08382 -0.00204 -0.02783 0.00000 -0.02838 2.05544 A11 2.14970 -0.00005 0.05410 0.00000 0.05390 2.20360 A12 2.04465 0.00013 -0.02981 0.00000 -0.03050 2.01414 A13 1.92976 -0.02451 0.04279 0.00000 0.05079 1.98055 A14 1.91029 0.00428 -0.02753 0.00000 -0.02859 1.88170 A15 1.89282 0.02325 -0.06875 0.00000 -0.07573 1.81708 A16 1.82736 0.00365 -0.02520 0.00000 -0.02715 1.80021 A17 1.95382 0.01119 0.04781 0.00000 0.05149 2.00530 A18 1.94938 -0.01952 0.03379 0.00000 0.03100 1.98037 A19 1.94054 -0.03968 -0.01355 0.00000 -0.00476 1.93578 A20 1.82032 0.01005 -0.08188 0.00000 -0.08911 1.73121 A21 1.92097 0.03135 -0.01553 0.00000 -0.01538 1.90558 A22 1.89896 0.01233 -0.01764 0.00000 -0.04895 1.85001 A23 1.96941 0.00383 0.05689 0.00000 0.05805 2.02747 A24 1.90735 -0.01759 0.06630 0.00000 0.08384 1.99119 A25 2.40722 0.21451 -0.13037 0.00000 -0.12270 2.28453 A26 2.31590 0.01806 0.00378 0.00000 0.00788 2.32378 A27 2.04898 -0.00399 0.01051 0.00000 0.01466 2.06363 A28 1.91818 -0.01416 -0.01350 0.00000 -0.02256 1.89562 A29 2.28397 0.01421 -0.03381 0.00000 -0.03339 2.25058 A30 1.97335 -0.01280 0.04958 0.00000 0.03520 2.00855 A31 2.01353 -0.00398 -0.03108 0.00000 -0.03038 1.98315 A32 1.38355 0.03149 -0.29605 0.00000 -0.30142 1.08213 A33 1.21038 0.00204 0.35317 0.00000 0.31732 1.52770 A34 1.78460 0.04130 -0.03269 0.00000 -0.01752 1.76708 A35 1.81109 0.02874 -0.00522 0.00000 0.00272 1.81382 A36 1.87219 -0.03878 -0.00574 0.00000 -0.02435 1.84784 A37 1.88564 0.01438 -0.03301 0.00000 -0.02646 1.85919 A38 1.96480 -0.01923 0.06173 0.00000 0.06381 2.02861 A39 1.99305 0.01506 0.08813 0.00000 0.09680 2.08984 A40 1.84421 0.02185 -0.07360 0.00000 -0.06881 1.77540 A41 1.90561 0.00525 -0.03387 0.00000 -0.03306 1.87254 D1 -0.03079 0.01163 -0.01699 0.00000 -0.02106 -0.05185 D2 3.05377 0.00872 -0.05858 0.00000 -0.06888 2.98490 D3 -3.09071 -0.01944 -0.00389 0.00000 -0.00542 -3.09613 D4 -0.00614 -0.02235 -0.04547 0.00000 -0.05324 -0.05939 D5 2.70247 0.00637 0.01910 0.00000 0.02584 2.72831 D6 -1.53701 0.00734 -0.05821 0.00000 -0.07806 -1.61507 D7 0.50714 0.00712 -0.03337 0.00000 -0.03471 0.47243 D8 -0.51932 0.03681 0.00598 0.00000 0.01011 -0.50921 D9 1.52438 0.03779 -0.07133 0.00000 -0.09378 1.43060 D10 -2.71465 0.03757 -0.04650 0.00000 -0.05043 -2.76509 D11 -2.89157 0.00397 0.03368 0.00000 0.03753 -2.85404 D12 0.25746 -0.00642 0.01935 0.00000 0.02135 0.27882 D13 0.19433 0.00113 -0.00685 0.00000 -0.00886 0.18547 D14 -2.93982 -0.00925 -0.02118 0.00000 -0.02504 -2.96486 D15 3.10938 0.00386 0.00488 0.00000 0.00630 3.11569 D16 0.07845 0.02540 0.05061 0.00000 0.05474 0.13319 D17 -0.02461 -0.00675 -0.00976 0.00000 -0.01021 -0.03483 D18 -3.05554 0.01479 0.03596 0.00000 0.03822 -3.01732 D19 1.56462 -0.01428 -0.02445 0.00000 -0.02621 1.53841 D20 -2.71437 -0.02120 -0.04612 0.00000 -0.04811 -2.76248 D21 -0.58374 -0.02795 -0.06700 0.00000 -0.07035 -0.65409 D22 -1.46863 0.00694 0.02035 0.00000 0.02126 -1.44737 D23 0.53557 0.00002 -0.00133 0.00000 -0.00064 0.53493 D24 2.66620 -0.00673 -0.02220 0.00000 -0.02289 2.64331 D25 0.74836 -0.01841 0.01374 0.00000 0.01250 0.76086 D26 -1.24678 -0.01589 0.13234 0.00000 0.14530 -1.10147 D27 2.91651 -0.00476 0.02560 0.00000 0.03343 2.94993 D28 -1.38541 -0.01081 -0.02516 0.00000 -0.03046 -1.41587 D29 2.90264 -0.00829 0.09344 0.00000 0.10235 3.00499 D30 0.78274 0.00285 -0.01330 0.00000 -0.00953 0.77321 D31 2.85495 -0.00992 -0.04502 0.00000 -0.05315 2.80180 D32 0.85981 -0.00740 0.07358 0.00000 0.07966 0.93947 D33 -1.26009 0.00374 -0.03316 0.00000 -0.03222 -1.29231 D34 0.40365 0.07378 -0.14180 0.00000 -0.13971 0.26394 D35 2.47591 0.03897 -0.21301 0.00000 -0.20493 2.27098 D36 -1.64990 0.04041 -0.11373 0.00000 -0.10912 -1.75902 D37 -1.32337 0.10365 0.08108 0.00000 0.07183 -1.25154 D38 3.08204 0.07258 0.04545 0.00000 0.13231 -3.06883 D39 0.02375 0.00223 0.02696 0.00000 0.02802 0.05177 D40 2.98640 -0.01715 -0.11996 0.00000 -0.11919 2.86721 D41 -3.10014 0.00878 -0.00874 0.00000 -0.00909 -3.10923 D42 -0.13749 -0.01060 -0.15566 0.00000 -0.15630 -0.29379 D43 1.92791 0.02308 -0.18276 0.00000 -0.17032 1.75759 D44 3.07796 0.02283 0.10462 0.00000 0.09432 -3.11091 D45 -1.22834 0.01793 -0.15327 0.00000 -0.13959 -1.36793 D46 -0.07829 0.01768 0.13411 0.00000 0.12504 0.04676 D47 0.30604 0.00335 0.12125 0.00000 0.12409 0.43013 D48 -2.98509 -0.01066 -0.00250 0.00000 -0.00183 -2.98691 D49 1.54504 -0.00363 -0.26702 0.00000 -0.27943 1.26561 D50 -2.58189 -0.00016 -0.18346 0.00000 -0.19323 -2.77511 D51 -0.47631 0.00412 -0.20864 0.00000 -0.21391 -0.69022 D52 0.26367 -0.02071 -0.06097 0.00000 -0.05944 0.20422 D53 2.41993 -0.01724 0.02259 0.00000 0.02676 2.44668 D54 -1.75768 -0.01296 -0.00259 0.00000 0.00608 -1.75161 D55 -0.33577 0.01568 -0.01915 0.00000 -0.01631 -0.35208 D56 -2.42460 0.01530 -0.02710 0.00000 -0.02533 -2.44992 D57 1.76406 -0.01488 0.01095 0.00000 0.01126 1.77532 Item Value Threshold Converged? Maximum Force 0.348247 0.000450 NO RMS Force 0.044684 0.000300 NO Maximum Displacement 1.976008 0.001800 NO RMS Displacement 0.419681 0.001200 NO Predicted change in Energy=-5.607663D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.142519 -1.290078 0.229368 2 1 0 0.020446 -2.362166 0.312356 3 6 0 1.356861 -0.838459 -0.125483 4 1 0 2.206654 -1.488241 -0.280588 5 6 0 1.444796 0.594219 -0.429484 6 1 0 2.298589 0.980396 -0.969731 7 6 0 0.439320 1.389467 -0.028110 8 1 0 0.521364 2.446860 -0.233255 9 6 0 -0.739537 0.981435 0.871980 10 1 0 -0.530834 1.096357 1.947333 11 1 0 -1.545062 1.683735 0.701176 12 6 0 -1.083354 -0.499402 0.412157 13 1 0 -1.555430 -0.388435 -1.142162 14 1 0 -1.773072 -1.050991 1.047335 15 6 0 -0.309185 -0.059029 -1.537121 16 1 0 0.470502 -0.425981 -0.926847 17 6 0 -0.669763 1.164362 -1.914607 18 1 0 -0.199196 2.095511 -1.703917 19 8 0 -1.217218 -0.988474 -2.092780 20 8 0 -1.560205 1.215003 -3.010893 21 6 0 -2.191450 0.003714 -2.977969 22 1 0 -2.403626 -0.520500 -3.908928 23 1 0 -3.091273 0.249427 -2.555130 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082202 0.000000 3 C 1.343319 2.073497 0.000000 4 H 2.135410 2.427928 1.080936 0.000000 5 C 2.383399 3.364419 1.467214 2.222440 0.000000 6 H 3.352839 4.243395 2.215365 2.564671 1.081647 7 C 2.708200 3.790266 2.411434 3.386505 1.343318 8 H 3.784475 4.865732 3.391606 4.281059 2.079306 9 C 2.520068 3.474250 2.949886 4.013446 2.571975 10 H 3.016601 3.865028 3.406386 4.374656 3.131216 11 H 3.451681 4.355607 3.932681 5.010057 3.377083 12 C 1.470152 2.167539 2.521640 3.504548 2.880263 13 H 2.361585 2.914553 3.117306 4.013123 3.236491 14 H 2.096597 2.340102 3.349201 4.218149 3.904150 15 C 2.200000 2.972147 2.318608 3.154515 2.174866 16 H 1.480226 2.342431 1.264102 2.135479 1.495803 17 C 3.358676 4.227546 3.364440 4.240294 2.646131 18 H 3.913640 4.897396 3.677084 4.545026 2.565301 19 O 2.707807 3.033730 3.243246 3.905984 3.515365 20 O 4.435537 5.132112 4.588199 5.380643 4.009872 21 C 4.172328 4.616937 4.629951 5.370765 4.479482 22 H 4.919410 5.204526 5.343858 5.946096 5.306551 23 H 4.536619 4.972492 5.183876 6.021715 5.021272 6 7 8 9 10 6 H 0.000000 7 C 2.123881 0.000000 8 H 2.418975 1.080230 0.000000 9 C 3.552760 1.538296 2.226856 0.000000 10 H 4.065506 2.220245 2.772353 1.101430 0.000000 11 H 4.249737 2.134531 2.392831 1.082253 1.710725 12 C 3.941694 2.465805 3.416451 1.588246 2.282212 13 H 4.093518 2.895008 3.630164 2.568851 3.577623 14 H 4.977299 3.465125 4.374850 2.286853 2.638988 15 C 2.864057 2.221601 2.944378 2.659236 3.677698 16 H 2.306867 2.025969 2.955821 2.584723 3.403101 17 C 3.120536 2.199910 2.427041 2.793456 3.865036 18 H 2.832215 1.927311 1.674963 2.858038 3.799989 19 O 4.183131 3.558311 4.275748 3.591451 4.597842 20 O 4.371690 3.595209 3.683161 3.975519 5.065341 21 C 5.014716 4.188428 4.567470 4.229196 5.311320 22 H 5.744771 5.176008 5.556201 5.280349 6.357466 23 H 5.665546 4.488942 4.823998 4.220377 5.248362 11 12 13 14 15 11 H 0.000000 12 C 2.250065 0.000000 13 H 2.773426 1.628213 0.000000 14 H 2.765961 1.087847 2.297878 0.000000 15 C 3.094284 2.143117 1.348194 3.131511 0.000000 16 H 3.341236 2.052509 2.037688 3.053138 1.055936 17 C 2.806816 2.890155 1.947372 3.859816 1.330112 18 H 2.786644 3.463102 2.885295 4.466200 2.163785 19 O 3.879996 2.555743 1.173928 3.189545 1.413205 20 O 3.741576 3.857958 2.462355 4.652875 2.315213 21 C 4.095900 3.601938 1.982042 4.182166 2.371266 22 H 5.181587 4.518333 2.896872 5.024296 3.197672 23 H 3.879630 3.660228 2.182237 4.050492 2.978506 16 17 18 19 20 16 H 0.000000 17 C 2.192046 0.000000 18 H 2.722179 1.064360 0.000000 19 O 2.127016 2.228487 3.270863 0.000000 20 O 3.340636 1.413257 2.082265 2.411613 0.000000 21 C 3.387880 2.189378 3.157198 1.648370 1.366299 22 H 4.142747 3.134064 4.070025 2.219224 2.128332 23 H 3.974131 2.666662 3.535067 2.293086 1.866608 21 22 23 21 C 0.000000 22 H 1.089267 0.000000 23 H 1.024133 1.702473 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 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 1.484192 -1.320095 0.053419 2 1 0 1.590917 -2.396872 0.035502 3 6 0 1.878997 -0.648088 -1.040675 4 1 0 2.331750 -1.127621 -1.897113 5 6 0 1.537921 0.778516 -1.075092 6 1 0 1.577001 1.320874 -2.010122 7 6 0 1.172677 1.370048 0.074338 8 1 0 0.946467 2.425979 0.047209 9 6 0 1.228052 0.742910 1.477900 10 1 0 2.195656 0.885591 1.984391 11 1 0 0.536971 1.284975 2.110232 12 6 0 0.814039 -0.772121 1.241681 13 1 0 -0.715621 -0.737711 0.684874 14 1 0 0.965921 -1.447365 2.080959 15 6 0 -0.320720 -0.179539 -0.477074 16 1 0 0.668905 -0.400546 -0.771690 17 6 0 -0.965786 0.958822 -0.237865 18 1 0 -0.616002 1.959318 -0.335438 19 8 0 -1.206163 -1.256644 -0.246890 20 8 0 -2.374522 0.852522 -0.199657 21 6 0 -2.596796 -0.455079 0.128286 22 1 0 -3.408273 -1.001780 -0.350387 23 1 0 -2.823675 -0.384101 1.124446 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0603973 1.0418447 0.9526538 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 670.0448102258 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 7.58D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method2\diene+dioxole_opt631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.994459 0.066482 -0.080145 -0.014417 Ang= 12.07 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=329172976. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -496.901163599 A.U. after 18 cycles NFock= 18 Conv=0.56D-08 -V/T= 1.9979 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 0.014025650 -0.059685247 0.083832306 2 1 0.002337276 0.001613914 0.003241934 3 6 0.064060630 -0.030937379 0.080555422 4 1 -0.006581388 0.002316327 -0.000616588 5 6 0.049059859 0.053991418 0.070054067 6 1 -0.005590528 -0.001466226 0.001826179 7 6 0.058148912 0.027285844 0.074704673 8 1 0.005749076 -0.003387375 0.008862979 9 6 0.005104430 -0.030811882 -0.010280757 10 1 0.008777593 -0.004115511 -0.009115816 11 1 -0.007076376 -0.003374330 -0.006648001 12 6 -0.007162971 0.020633772 0.021166880 13 1 -0.029256228 -0.061524985 0.093529769 14 1 -0.001333721 0.005526414 -0.000152688 15 6 -0.051572157 0.088822480 -0.162356426 16 1 -0.065697973 -0.010481904 -0.104252230 17 6 0.022277160 0.015385995 -0.072685454 18 1 -0.012951159 -0.005528056 -0.020196920 19 8 -0.067856902 0.055436326 -0.071450302 20 8 0.009258611 -0.024243033 0.000182533 21 6 0.041168939 -0.020300652 -0.026677043 22 1 0.018843806 0.006280698 0.001836170 23 1 -0.043732539 -0.021436606 0.044639314 ------------------------------------------------------------------- Cartesian Forces: Max 0.162356426 RMS 0.044733399 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.288311880 RMS 0.053875024 Search for a local minimum. Step number 4 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 3 ITU= 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00750 0.01054 0.01196 0.01375 0.01546 Eigenvalues --- 0.01597 0.01949 0.02018 0.02341 0.02449 Eigenvalues --- 0.02495 0.02885 0.03798 0.04951 0.05279 Eigenvalues --- 0.05484 0.05577 0.06070 0.07853 0.08047 Eigenvalues --- 0.08483 0.09104 0.09705 0.11103 0.12477 Eigenvalues --- 0.14787 0.15509 0.15830 0.15882 0.15943 Eigenvalues --- 0.15999 0.16550 0.16948 0.20413 0.21816 Eigenvalues --- 0.22035 0.22227 0.27321 0.29541 0.30224 Eigenvalues --- 0.30672 0.33282 0.33701 0.34084 0.34093 Eigenvalues --- 0.34426 0.35056 0.35059 0.35073 0.35073 Eigenvalues --- 0.36182 0.37101 0.38205 0.43037 0.44284 Eigenvalues --- 0.49160 0.783731000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.63736631D-01 EMin= 7.50000267D-03 Quartic linear search produced a step of -0.65489. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.824 Iteration 1 RMS(Cart)= 0.24957280 RMS(Int)= 0.05500540 Iteration 2 RMS(Cart)= 0.22234381 RMS(Int)= 0.03376519 Iteration 3 RMS(Cart)= 0.12090901 RMS(Int)= 0.01694437 Iteration 4 RMS(Cart)= 0.02189460 RMS(Int)= 0.01608956 Iteration 5 RMS(Cart)= 0.00489230 RMS(Int)= 0.01608039 Iteration 6 RMS(Cart)= 0.00108222 RMS(Int)= 0.01607996 Iteration 7 RMS(Cart)= 0.00024554 RMS(Int)= 0.01607994 Iteration 8 RMS(Cart)= 0.00005545 RMS(Int)= 0.01607994 Iteration 9 RMS(Cart)= 0.00001254 RMS(Int)= 0.01607994 Iteration 10 RMS(Cart)= 0.00000283 RMS(Int)= 0.01607994 Iteration 11 RMS(Cart)= 0.00000064 RMS(Int)= 0.01607994 Iteration 1 RMS(Cart)= 0.00664474 RMS(Int)= 0.00111496 Iteration 2 RMS(Cart)= 0.00053043 RMS(Int)= 0.00115415 Iteration 3 RMS(Cart)= 0.00004659 RMS(Int)= 0.00116089 Iteration 4 RMS(Cart)= 0.00000440 RMS(Int)= 0.00116151 Iteration 5 RMS(Cart)= 0.00000044 RMS(Int)= 0.00116157 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04506 -0.00161 0.00372 -0.00416 -0.00043 2.04463 R2 2.53850 0.04838 0.00000 0.00000 0.00000 2.53850 R3 2.77818 -0.01020 0.02875 -0.04466 -0.02285 2.75534 R4 4.15740 0.25227 0.00000 0.00000 0.00000 4.15740 R5 2.04267 -0.00648 0.00447 -0.00777 -0.00330 2.03938 R6 2.77263 0.03346 0.00000 0.00000 0.00000 2.77263 R7 2.04402 -0.00585 0.00400 -0.00745 -0.00343 2.04058 R8 2.53850 -0.01045 0.00000 0.00000 0.00000 2.53850 R9 2.04134 -0.00456 0.00502 -0.00590 -0.00088 2.04046 R10 2.90696 0.00525 -0.01742 0.01285 0.00216 2.90912 R11 4.15723 0.12925 0.00000 0.00000 0.00000 4.15723 R12 2.08140 -0.00767 0.00144 -0.00714 -0.00570 2.07570 R13 2.04516 0.00413 0.00925 -0.00029 0.00896 2.05412 R14 3.00135 -0.00217 -0.02968 -0.00312 -0.04736 2.95399 R15 3.07688 0.01479 -0.33492 0.14214 -0.25653 2.82034 R16 2.05573 -0.00205 0.00558 -0.00284 0.00274 2.05847 R17 2.21840 0.09190 -0.38354 0.27860 -0.16517 2.05323 R18 1.99543 -0.10512 0.01472 -0.07057 -0.05584 1.93959 R19 2.51355 -0.02119 0.00000 0.00000 0.00000 2.51355 R20 2.67057 -0.07083 -0.01488 -0.03098 -0.02699 2.64358 R21 2.01135 -0.01456 0.00920 -0.01962 -0.01039 2.00096 R22 2.67067 0.01257 -0.02153 0.02784 0.01156 2.68223 R23 3.11497 -0.06020 -0.14098 0.01545 -0.12323 2.99173 R24 2.58193 0.01806 0.03649 -0.01214 0.02721 2.60914 R25 2.05842 -0.00826 0.00269 -0.01219 -0.00948 2.04894 R26 1.93533 0.05171 0.05230 0.01161 0.06393 1.99926 A1 2.04349 -0.01993 0.02223 -0.03773 -0.01692 2.02657 A2 2.01440 -0.02393 0.01889 -0.03930 -0.02162 1.99278 A3 2.22158 0.04773 -0.04047 0.08333 0.04222 2.26380 A4 2.14896 -0.00410 -0.01503 0.00176 -0.00810 2.14086 A5 2.02327 0.00550 0.03041 -0.00482 0.01614 2.03941 A6 2.10613 0.00017 -0.01314 0.00339 -0.00596 2.10018 A7 2.09372 0.01118 -0.00836 0.01703 0.00832 2.10204 A8 2.06156 -0.02049 0.01538 -0.03087 -0.01503 2.04652 A9 2.12787 0.00927 -0.00701 0.01366 0.00637 2.13424 A10 2.05544 0.01189 0.01858 0.00302 0.01655 2.07199 A11 2.20360 -0.03225 -0.03530 -0.01524 -0.03872 2.16488 A12 2.01414 0.01687 0.01998 0.00642 0.01987 2.03401 A13 1.98055 -0.06327 -0.03326 -0.05775 -0.07638 1.90418 A14 1.88170 0.00219 0.01873 0.01478 0.03211 1.91381 A15 1.81708 0.08777 0.04960 0.05623 0.08760 1.90468 A16 1.80021 0.01838 0.01778 0.00808 0.02320 1.82341 A17 2.00530 -0.00910 -0.03372 0.00775 -0.02106 1.98424 A18 1.98037 -0.04203 -0.02030 -0.03320 -0.04877 1.93161 A19 1.93578 -0.08305 0.00312 -0.07339 -0.05009 1.88570 A20 1.73121 0.07477 0.05836 0.04357 0.07564 1.80685 A21 1.90558 0.04750 0.01007 0.06353 0.07017 1.97576 A22 1.85001 0.04918 0.03206 0.04493 0.04770 1.89771 A23 2.02747 -0.00318 -0.03802 -0.01184 -0.04327 1.98420 A24 1.99119 -0.07826 -0.05491 -0.06304 -0.08709 1.90410 A25 2.28453 0.28831 0.08035 0.29377 0.33241 2.61694 A26 2.32378 0.02684 -0.00516 0.03678 0.02763 2.35141 A27 2.06363 -0.06500 -0.00960 -0.03002 -0.04371 2.01992 A28 1.89562 0.03855 0.01477 -0.00627 0.01583 1.91146 A29 2.25058 0.04596 0.02187 0.03008 0.05461 2.30519 A30 2.00855 -0.05152 -0.02305 -0.02636 -0.05373 1.95482 A31 1.98315 0.00700 0.01990 -0.00757 0.01602 1.99916 A32 1.08213 0.07868 0.19740 0.07578 0.22538 1.30751 A33 1.52770 -0.02847 -0.20781 -0.01563 -0.23718 1.29052 A34 1.76708 0.02130 0.01147 0.04456 0.04772 1.81480 A35 1.81382 0.02407 -0.00178 0.04813 0.04518 1.85899 A36 1.84784 -0.02367 0.01595 -0.04983 -0.02876 1.81908 A37 1.85919 0.01196 0.01733 0.01781 0.02712 1.88630 A38 2.02861 -0.03546 -0.04179 -0.04119 -0.07720 1.95140 A39 2.08984 -0.01501 -0.06339 0.01152 -0.03965 2.05020 A40 1.77540 0.04866 0.04506 0.04359 0.07186 1.84726 A41 1.87254 0.00947 0.02165 0.01394 0.03660 1.90915 D1 -0.05185 0.02878 0.01379 0.03455 0.04080 -0.01105 D2 2.98490 0.04589 0.04511 0.03832 0.06630 3.05119 D3 -3.09613 -0.02013 0.00355 -0.04492 -0.04790 3.13915 D4 -0.05939 -0.00302 0.03487 -0.04114 -0.02240 -0.08179 D5 2.72831 -0.00899 -0.01692 0.00172 -0.00230 2.72600 D6 -1.61507 0.05461 0.05112 0.04893 0.06844 -1.54663 D7 0.47243 0.02149 0.02273 0.02376 0.04014 0.51257 D8 -0.50921 0.03933 -0.00662 0.07999 0.08514 -0.42407 D9 1.43060 0.10293 0.06142 0.12720 0.15588 1.58648 D10 -2.76509 0.06981 0.03303 0.10202 0.12758 -2.63750 D11 -2.85404 -0.01095 -0.02458 0.00183 -0.01702 -2.87106 D12 0.27882 -0.01640 -0.01398 -0.02126 -0.03717 0.24165 D13 0.18547 0.00542 0.00580 0.00542 0.00767 0.19314 D14 -2.96486 -0.00003 0.01640 -0.01767 -0.01248 -2.97733 D15 3.11569 -0.01120 -0.00413 0.00619 0.01016 3.12584 D16 0.13319 0.01453 -0.03585 0.05125 0.02503 0.15822 D17 -0.03483 -0.01675 0.00669 -0.01737 -0.01038 -0.04520 D18 -3.01732 0.00897 -0.02503 0.02770 0.00449 -3.01283 D19 1.53841 -0.02065 0.01716 -0.03345 -0.01617 1.52224 D20 -2.76248 -0.03112 0.03151 -0.04574 -0.01120 -2.77367 D21 -0.65409 -0.03269 0.04607 -0.04752 -0.00116 -0.65525 D22 -1.44737 0.00481 -0.01392 0.01090 -0.00148 -1.44885 D23 0.53493 -0.00566 0.00042 -0.00139 0.00350 0.53843 D24 2.64331 -0.00723 0.01499 -0.00317 0.01354 2.65685 D25 0.76086 -0.00987 -0.00818 -0.03986 -0.05512 0.70574 D26 -1.10147 -0.08516 -0.09516 -0.08127 -0.14277 -1.24425 D27 2.94993 -0.01945 -0.02189 -0.02592 -0.03567 2.91427 D28 -1.41587 0.01126 0.01995 -0.01302 -0.00828 -1.42415 D29 3.00499 -0.06403 -0.06703 -0.05443 -0.09594 2.90905 D30 0.77321 0.00167 0.00624 0.00092 0.01117 0.78438 D31 2.80180 0.02559 0.03481 -0.00424 0.01152 2.81332 D32 0.93947 -0.04970 -0.05217 -0.04565 -0.07613 0.86333 D33 -1.29231 0.01601 0.02110 0.00970 0.03097 -1.26134 D34 0.26394 0.12961 0.09149 0.20508 0.28254 0.54649 D35 2.27098 0.08405 0.13421 0.15646 0.27747 2.54845 D36 -1.75902 0.06230 0.07146 0.13101 0.19708 -1.56194 D37 -1.25154 0.07827 -0.04704 0.18741 0.18078 -1.07075 D38 -3.06883 0.05196 -0.08665 0.14110 0.08253 -2.98630 D39 0.05177 -0.00935 -0.01835 -0.00626 -0.02119 0.03058 D40 2.86721 -0.00524 0.07806 -0.02415 0.05305 2.92025 D41 -3.10923 0.01542 0.00595 0.02531 0.03107 -3.07816 D42 -0.29379 0.01954 0.10236 0.00742 0.10531 -0.18848 D43 1.75759 0.04314 0.11154 0.06553 0.18829 1.94588 D44 -3.11091 0.02018 -0.06177 0.04350 -0.02638 -3.13729 D45 -1.36793 0.02166 0.09142 0.03857 0.14631 -1.22162 D46 0.04676 -0.00130 -0.08189 0.01655 -0.06837 -0.02161 D47 0.43013 -0.02722 -0.08127 -0.01523 -0.08861 0.34152 D48 -2.98691 -0.01415 0.00120 -0.02237 -0.01798 -3.00489 D49 1.26561 0.06105 0.18300 0.03664 0.16811 1.43372 D50 -2.77511 0.03584 0.12654 0.03102 0.11923 -2.65588 D51 -0.69022 0.03474 0.14009 0.03636 0.13646 -0.55376 D52 0.20422 -0.00957 0.03893 -0.03048 0.01708 0.22130 D53 2.44668 -0.03478 -0.01752 -0.03610 -0.03180 2.41488 D54 -1.75161 -0.03588 -0.00398 -0.03076 -0.01457 -1.76618 D55 -0.35208 0.01328 0.01068 0.02825 0.02853 -0.32355 D56 -2.44992 0.02689 0.01659 0.03816 0.04053 -2.40939 D57 1.77532 -0.01389 -0.00737 -0.01872 -0.03845 1.73687 Item Value Threshold Converged? Maximum Force 0.252329 0.000450 NO RMS Force 0.047551 0.000300 NO Maximum Displacement 1.951298 0.001800 NO RMS Displacement 0.532992 0.001200 NO Predicted change in Energy=-2.283339D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.214383 -1.115770 0.153318 2 1 0 0.242487 -2.191628 0.264703 3 6 0 1.402560 -0.504322 0.015947 4 1 0 2.338513 -1.041506 0.024971 5 6 0 1.378509 0.937786 -0.253241 6 1 0 2.261660 1.441070 -0.617636 7 6 0 0.214778 1.580369 -0.060058 8 1 0 0.174318 2.644790 -0.236864 9 6 0 -1.018940 0.946648 0.607938 10 1 0 -0.947855 1.081693 1.695698 11 1 0 -1.911945 1.497319 0.323587 12 6 0 -1.128908 -0.548904 0.166611 13 1 0 -1.542033 -0.596491 -1.266743 14 1 0 -1.833923 -1.129605 0.760166 15 6 0 -0.183708 -0.691552 -1.968371 16 1 0 0.477267 -1.458563 -1.800214 17 6 0 -0.085314 0.633786 -2.023099 18 1 0 0.741246 1.288540 -1.926734 19 8 0 -1.501230 -1.074106 -2.241806 20 8 0 -1.249885 1.231264 -2.572118 21 6 0 -2.260934 0.297983 -2.457694 22 1 0 -2.932130 0.181821 -3.301260 23 1 0 -2.817071 0.578107 -1.602400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081974 0.000000 3 C 1.343319 2.062681 0.000000 4 H 2.129300 2.402827 1.079192 0.000000 5 C 2.395323 3.369279 1.467214 2.217342 0.000000 6 H 3.364988 4.248773 2.219015 2.565547 1.079830 7 C 2.704568 3.786052 2.400528 3.375160 1.343318 8 H 3.780960 4.862834 3.389602 4.282648 2.089069 9 C 2.445676 3.399673 2.884342 3.945262 2.547444 10 H 2.925504 3.765539 3.295673 4.254353 3.038264 11 H 3.373202 4.272396 3.884218 4.959959 3.387166 12 C 1.458062 2.142169 2.536340 3.505100 2.945109 13 H 2.317589 2.841531 3.213163 4.114025 3.451196 14 H 2.136354 2.384293 3.379299 4.237628 3.952318 15 C 2.200000 2.723690 2.547316 3.233802 2.834949 16 H 2.000726 2.203722 2.250598 2.639977 2.991296 17 C 2.808479 3.650268 2.768893 3.588333 2.316806 18 H 3.222562 4.142792 2.725014 3.433588 1.824750 19 O 2.946469 3.251460 3.722110 4.459032 4.036706 20 O 3.883381 4.689447 4.092164 4.978650 3.517353 21 C 3.865653 4.458332 4.492637 5.395625 4.302848 22 H 4.849576 5.331748 5.501290 6.351379 5.333246 23 H 3.891205 4.529724 4.647149 5.643716 4.421820 6 7 8 9 10 6 H 0.000000 7 C 2.126034 0.000000 8 H 2.439452 1.079764 0.000000 9 C 3.536780 1.539441 2.240812 0.000000 10 H 3.972613 2.164041 2.727149 1.098413 0.000000 11 H 4.278789 2.162644 2.446076 1.086992 1.727687 12 C 4.008864 2.527978 3.472877 1.563182 2.242707 13 H 4.363608 3.046505 3.809516 2.483814 3.456212 14 H 5.027972 3.494839 4.390120 2.235665 2.559331 15 C 3.514596 2.993672 3.775908 3.165229 4.141705 16 H 3.604223 3.511717 4.401517 3.717912 4.550305 17 C 2.852248 2.199910 2.702255 2.809252 3.843703 18 H 2.012128 1.961330 2.239751 3.104788 4.002232 19 O 4.808677 3.840695 4.545046 3.526626 4.523011 20 O 4.024297 2.928747 3.078932 3.201109 4.281103 21 C 5.014610 3.677271 4.045991 3.370670 4.425951 22 H 5.980217 4.729097 5.010665 4.418946 5.451303 23 H 5.244804 3.546189 3.883848 2.873099 3.824267 11 12 13 14 15 11 H 0.000000 12 C 2.196546 0.000000 13 H 2.655187 1.492461 0.000000 14 H 2.664098 1.089296 2.116074 0.000000 15 C 3.609851 2.339209 1.531785 3.218697 0.000000 16 H 4.353860 2.697347 2.259498 3.464874 1.026387 17 C 3.096644 2.698643 2.051265 3.730113 1.330112 18 H 3.485248 3.354962 3.033528 4.438282 2.185872 19 O 3.655427 2.492976 1.086522 3.020860 1.398920 20 O 2.982316 3.268679 2.264959 4.125398 2.280014 21 C 3.048888 2.980885 1.653864 3.546120 2.352336 22 H 3.988837 3.976392 2.584066 4.406934 3.176979 23 H 2.318109 2.692480 1.765805 3.076455 2.946281 16 17 18 19 20 16 H 0.000000 17 C 2.178096 0.000000 18 H 2.762656 1.058862 0.000000 19 O 2.063312 2.229248 3.272623 0.000000 20 O 3.288473 1.419376 2.093897 2.342437 0.000000 21 C 3.318957 2.243871 3.205652 1.583157 1.380697 22 H 4.070379 3.153146 4.075272 2.178823 2.112564 23 H 3.878121 2.764523 3.643011 2.206827 1.955259 21 22 23 21 C 0.000000 22 H 1.084251 0.000000 23 H 1.057963 1.748258 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 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 1.244441 -1.325356 0.229278 2 1 0 1.313077 -2.405087 0.217526 3 6 0 1.984136 -0.675887 -0.684805 4 1 0 2.621900 -1.188235 -1.388660 5 6 0 1.814970 0.779525 -0.761452 6 1 0 2.176769 1.327933 -1.618413 7 6 0 1.168875 1.378054 0.252859 8 1 0 1.044123 2.450293 0.227758 9 6 0 0.780264 0.670835 1.563852 10 1 0 1.618861 0.736952 2.270177 11 1 0 -0.026262 1.215571 2.047929 12 6 0 0.342141 -0.795339 1.244601 13 1 0 -0.979881 -0.760645 0.552870 14 1 0 0.266699 -1.431224 2.125807 15 6 0 -0.550595 -0.775049 -0.917460 16 1 0 0.005382 -1.534054 -1.327669 17 6 0 -0.483650 0.553146 -0.942254 18 1 0 0.176184 1.221364 -1.431429 19 8 0 -1.669709 -1.172913 -0.178363 20 8 0 -1.667634 1.154715 -0.441329 21 6 0 -2.310827 0.190246 0.308620 22 1 0 -3.387265 0.111692 0.205122 23 1 0 -2.069374 0.399980 1.317084 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9447923 1.1589022 1.0696581 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 675.5936830162 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 9.67D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Lowest energy guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method2\diene+dioxole_opt631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.991355 0.113761 -0.023000 0.061188 Ang= 15.08 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.994857 0.038384 0.062398 0.069946 Ang= 11.63 deg. Keep R1 ints in memory in canonical form, NReq=329172976. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -497.089073567 A.U. after 16 cycles NFock= 16 Conv=0.69D-08 -V/T= 1.9992 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 0.006641379 -0.031970503 0.036550162 2 1 0.001940043 -0.001762063 -0.001248939 3 6 0.011959090 0.038186255 0.013448454 4 1 -0.004129877 -0.000549923 -0.002626037 5 6 0.009712294 -0.019305185 0.082595384 6 1 -0.002457950 0.000153917 -0.000571670 7 6 0.007938197 0.010742710 0.046288364 8 1 -0.001288544 -0.000572598 -0.003955988 9 6 0.002958097 -0.012899301 -0.000935299 10 1 0.004208933 -0.001011827 -0.003020024 11 1 0.000719936 0.001994322 -0.001684309 12 6 -0.030488826 0.042698066 0.010844746 13 1 -0.027673773 -0.040617310 0.150650150 14 1 0.004953493 0.003060740 0.004816975 15 6 0.028398759 0.029225614 -0.105760165 16 1 0.010569036 -0.018864633 -0.016460264 17 6 -0.001416714 0.006325870 -0.093167688 18 1 -0.019439561 -0.012373914 -0.049430439 19 8 -0.031906198 0.052402598 -0.049338349 20 8 0.009355043 -0.025352386 0.002549738 21 6 0.015748867 -0.001278657 -0.032522241 22 1 0.014501829 -0.000286418 -0.004775203 23 1 -0.010803552 -0.017945375 0.017752642 ------------------------------------------------------------------- Cartesian Forces: Max 0.150650150 RMS 0.033321266 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.129697625 RMS 0.025933171 Search for a local minimum. Step number 5 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 5 DE= -1.49D-01 DEPred=-2.28D-01 R= 6.54D-01 TightC=F SS= 1.41D+00 RLast= 7.79D-01 DXNew= 8.4853D-01 2.3361D+00 Trust test= 6.54D-01 RLast= 7.79D-01 DXMaxT set to 8.49D-01 ITU= 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00564 0.01096 0.01273 0.01375 0.01606 Eigenvalues --- 0.01665 0.01945 0.02011 0.02336 0.02466 Eigenvalues --- 0.02711 0.02882 0.03976 0.04610 0.05269 Eigenvalues --- 0.05632 0.06181 0.06957 0.07751 0.08085 Eigenvalues --- 0.08883 0.09094 0.10538 0.10869 0.11326 Eigenvalues --- 0.15594 0.15785 0.15942 0.15981 0.15996 Eigenvalues --- 0.16008 0.17494 0.19504 0.20098 0.21825 Eigenvalues --- 0.22159 0.27127 0.27278 0.29387 0.30457 Eigenvalues --- 0.33275 0.33417 0.34079 0.34087 0.34404 Eigenvalues --- 0.35051 0.35055 0.35062 0.35072 0.35842 Eigenvalues --- 0.36953 0.38356 0.41684 0.41972 0.45835 Eigenvalues --- 0.56524 0.720361000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.44470966D-01 EMin= 5.64244625D-03 Quartic linear search produced a step of -0.00805. Iteration 1 RMS(Cart)= 0.12526065 RMS(Int)= 0.00916143 Iteration 2 RMS(Cart)= 0.01175778 RMS(Int)= 0.00254035 Iteration 3 RMS(Cart)= 0.00006889 RMS(Int)= 0.00254013 Iteration 4 RMS(Cart)= 0.00000069 RMS(Int)= 0.00254013 Iteration 1 RMS(Cart)= 0.00059609 RMS(Int)= 0.00009192 Iteration 2 RMS(Cart)= 0.00004667 RMS(Int)= 0.00009516 Iteration 3 RMS(Cart)= 0.00000396 RMS(Int)= 0.00009570 Iteration 4 RMS(Cart)= 0.00000036 RMS(Int)= 0.00009575 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04463 0.00167 0.00005 0.00063 0.00068 2.04532 R2 2.53850 0.00148 0.00000 0.00000 0.00000 2.53850 R3 2.75534 -0.00222 0.00054 -0.03708 -0.03617 2.71917 R4 4.15740 0.12970 0.00000 0.00000 0.00000 4.15740 R5 2.03938 -0.00333 0.00008 -0.01021 -0.01013 2.02925 R6 2.77263 -0.04427 0.00000 0.00000 0.00000 2.77263 R7 2.04058 -0.00175 0.00008 -0.00717 -0.00710 2.03349 R8 2.53850 -0.01119 0.00000 0.00000 0.00000 2.53850 R9 2.04046 0.00013 0.00007 -0.00295 -0.00288 2.03758 R10 2.90912 -0.00518 -0.00023 0.00746 0.00870 2.91782 R11 4.15723 0.12717 0.00000 0.00000 0.00000 4.15723 R12 2.07570 -0.00284 0.00006 -0.00890 -0.00884 2.06686 R13 2.05412 0.00086 0.00004 0.00080 0.00084 2.05496 R14 2.95399 -0.03971 0.00002 -0.09525 -0.09600 2.85799 R15 2.82034 -0.06358 -0.00205 -0.11214 -0.11896 2.70138 R16 2.05847 -0.00221 0.00005 -0.00573 -0.00569 2.05279 R17 2.05323 0.06692 -0.00339 0.15230 0.14454 2.19777 R18 1.93959 0.01821 0.00063 0.00048 0.00111 1.94070 R19 2.51355 0.03619 0.00000 0.00000 0.00000 2.51355 R20 2.64358 0.06483 0.00003 0.10887 0.11060 2.75417 R21 2.00096 -0.02732 0.00020 -0.05949 -0.05929 1.94167 R22 2.68223 -0.01536 -0.00036 -0.00132 -0.00151 2.68073 R23 2.99173 -0.03387 -0.00074 -0.04166 -0.04282 2.94892 R24 2.60914 -0.00612 0.00023 -0.02439 -0.02536 2.58378 R25 2.04894 -0.00523 0.00011 -0.01628 -0.01617 2.03277 R26 1.99926 0.01528 0.00013 0.02920 0.02932 2.02859 A1 2.02657 -0.00393 0.00041 -0.03690 -0.03761 1.98896 A2 1.99278 0.00009 0.00041 -0.02510 -0.02548 1.96731 A3 2.26380 0.00396 -0.00084 0.06286 0.05777 2.32157 A4 2.14086 0.00327 -0.00012 0.01847 0.01995 2.16080 A5 2.03941 -0.00945 0.00024 -0.04646 -0.05011 1.98931 A6 2.10018 0.00594 -0.00011 0.02579 0.02760 2.12778 A7 2.10204 -0.00186 -0.00017 0.01104 0.00987 2.11191 A8 2.04652 0.00578 0.00031 -0.01642 -0.02409 2.02244 A9 2.13424 -0.00450 -0.00014 0.00156 0.00074 2.13498 A10 2.07199 -0.00417 0.00010 -0.01932 -0.01956 2.05243 A11 2.16488 0.00674 -0.00012 0.02583 0.02191 2.18679 A12 2.03401 -0.00497 0.00009 -0.02244 -0.02304 2.01098 A13 1.90418 -0.00523 0.00021 -0.01753 -0.01380 1.89038 A14 1.91381 0.01032 -0.00003 0.01706 0.01653 1.93034 A15 1.90468 -0.01206 -0.00010 -0.02873 -0.03338 1.87130 A16 1.82341 -0.00021 0.00003 0.00609 0.00549 1.82891 A17 1.98424 0.01087 -0.00024 0.04285 0.04313 2.02737 A18 1.93161 -0.00275 0.00014 -0.01809 -0.01618 1.91543 A19 1.88570 0.00971 0.00044 0.04081 0.03490 1.92060 A20 1.80685 -0.01085 0.00011 -0.12729 -0.12850 1.67835 A21 1.97576 -0.00429 -0.00044 0.01855 0.01554 1.99130 A22 1.89771 -0.00619 0.00001 -0.05532 -0.05797 1.83974 A23 1.98420 0.00845 -0.00012 0.05725 0.05786 2.04206 A24 1.90410 0.00114 0.00003 0.04534 0.04793 1.95202 A25 2.61694 0.00478 -0.00169 0.05660 0.04952 2.66646 A26 2.35141 0.01659 -0.00029 0.04317 0.03645 2.38785 A27 2.01992 0.00387 0.00023 -0.01728 -0.02222 1.99770 A28 1.91146 -0.02126 0.00005 -0.02998 -0.02868 1.88278 A29 2.30519 0.01652 -0.00017 0.04475 0.03890 2.34409 A30 1.95482 -0.01153 0.00015 -0.02923 -0.02957 1.92525 A31 1.99916 -0.01010 0.00012 -0.04714 -0.05086 1.94830 A32 1.30751 0.04750 0.00061 0.09818 0.09697 1.40448 A33 1.29052 0.02683 -0.00065 0.12487 0.12454 1.41506 A34 1.81480 0.00771 -0.00024 0.03198 0.02892 1.84372 A35 1.85899 0.02925 -0.00039 0.08146 0.08173 1.94073 A36 1.81908 0.00086 0.00043 -0.03796 -0.03676 1.78232 A37 1.88630 0.00087 -0.00001 0.00231 0.00111 1.88742 A38 1.95140 -0.02133 0.00011 -0.07570 -0.07496 1.87644 A39 2.05020 -0.01625 -0.00046 -0.02606 -0.02624 2.02396 A40 1.84726 0.02645 -0.00002 0.09679 0.09409 1.94135 A41 1.90915 0.00734 -0.00003 0.03136 0.03035 1.93950 D1 -0.01105 0.00265 -0.00016 0.02220 0.02310 0.01205 D2 3.05119 -0.00063 0.00002 -0.00846 -0.00634 3.04485 D3 3.13915 -0.01577 0.00043 -0.10888 -0.10705 3.03211 D4 -0.08179 -0.01905 0.00061 -0.13954 -0.13648 -0.21827 D5 2.72600 0.00936 -0.00019 0.08497 0.08810 2.81411 D6 -1.54663 0.00128 0.00008 -0.02078 -0.02183 -1.56847 D7 0.51257 -0.00615 -0.00004 -0.03528 -0.03425 0.47832 D8 -0.42407 0.02747 -0.00077 0.21393 0.21697 -0.20709 D9 1.58648 0.01940 -0.00050 0.10817 0.10704 1.69352 D10 -2.63750 0.01197 -0.00062 0.09368 0.09462 -2.54288 D11 -2.87106 0.00489 -0.00017 0.03799 0.03809 -2.83297 D12 0.24165 -0.01731 0.00013 -0.10753 -0.10710 0.13455 D13 0.19314 0.00159 0.00001 0.00784 0.00900 0.20214 D14 -2.97733 -0.02062 0.00030 -0.13768 -0.13619 -3.11352 D15 3.12584 0.01608 -0.00013 0.10763 0.10770 -3.04964 D16 0.15822 0.03349 -0.00064 0.22180 0.22084 0.37906 D17 -0.04520 -0.00651 0.00017 -0.04062 -0.03943 -0.08463 D18 -3.01283 0.01089 -0.00034 0.07355 0.07371 -2.93912 D19 1.52224 -0.01666 0.00034 -0.09675 -0.09556 1.42668 D20 -2.77367 -0.01422 0.00048 -0.08987 -0.08780 -2.86148 D21 -0.65525 -0.01877 0.00058 -0.11961 -0.11835 -0.77360 D22 -1.44885 0.00036 -0.00016 0.01500 0.01502 -1.43382 D23 0.53843 0.00280 -0.00002 0.02187 0.02278 0.56121 D24 2.65685 -0.00175 0.00008 -0.00786 -0.00777 2.64908 D25 0.70574 -0.01579 0.00034 -0.10170 -0.10204 0.60370 D26 -1.24425 -0.00498 -0.00002 0.05293 0.05629 -1.18795 D27 2.91427 -0.00761 0.00002 -0.00338 -0.00072 2.91355 D28 -1.42415 -0.00762 0.00031 -0.08731 -0.08822 -1.51237 D29 2.90905 0.00319 -0.00005 0.06732 0.07011 2.97915 D30 0.78438 0.00056 -0.00001 0.01101 0.01310 0.79747 D31 2.81332 -0.01251 0.00034 -0.11046 -0.11221 2.70111 D32 0.86333 -0.00170 -0.00003 0.04417 0.04612 0.90945 D33 -1.26134 -0.00433 0.00001 -0.01214 -0.01089 -1.27223 D34 0.54649 -0.02522 -0.00115 -0.09484 -0.09892 0.44756 D35 2.54845 -0.02204 -0.00058 -0.13332 -0.13237 2.41608 D36 -1.56194 -0.01485 -0.00071 -0.06893 -0.06838 -1.63031 D37 -1.07075 -0.04583 -0.00203 -0.00948 -0.00032 -1.07107 D38 -2.98630 -0.02482 -0.00173 0.04319 0.03657 -2.94973 D39 0.03058 0.00487 -0.00005 0.03582 0.03538 0.06596 D40 2.92025 -0.02384 0.00053 -0.13642 -0.13909 2.78117 D41 -3.07816 0.03790 -0.00018 0.20383 0.20631 -2.87185 D42 -0.18848 0.00919 0.00041 0.03159 0.03184 -0.15664 D43 1.94588 -0.01735 -0.00014 -0.02946 -0.03141 1.91448 D44 -3.13729 0.02687 -0.00055 0.13212 0.12748 -3.00981 D45 -1.22162 -0.04301 -0.00005 -0.16061 -0.15824 -1.37986 D46 -0.02161 0.00121 -0.00046 0.00097 0.00065 -0.02096 D47 0.34152 -0.01153 -0.00029 -0.03538 -0.03727 0.30425 D48 -3.00489 -0.03064 0.00016 -0.16153 -0.15648 3.12182 D49 1.43372 0.04853 0.00090 0.11082 0.10722 1.54095 D50 -2.65588 0.03025 0.00060 0.05902 0.05675 -2.59914 D51 -0.55376 0.02683 0.00062 0.05294 0.05025 -0.50351 D52 0.22130 -0.01093 0.00034 -0.03158 -0.03142 0.18988 D53 2.41488 -0.02921 0.00004 -0.08338 -0.08190 2.33298 D54 -1.76618 -0.03263 0.00007 -0.08946 -0.08839 -1.85457 D55 -0.32355 0.00735 -0.00010 0.03308 0.03416 -0.28939 D56 -2.40939 0.01511 -0.00012 0.07354 0.07259 -2.33681 D57 1.73687 -0.00472 0.00022 -0.02722 -0.02905 1.70781 Item Value Threshold Converged? Maximum Force 0.081666 0.000450 NO RMS Force 0.019325 0.000300 NO Maximum Displacement 0.737989 0.001800 NO RMS Displacement 0.125855 0.001200 NO Predicted change in Energy=-1.168146D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.146198 -1.116685 0.145006 2 1 0 0.139804 -2.196981 0.211089 3 6 0 1.375284 -0.583370 0.047915 4 1 0 2.278357 -1.163932 0.024975 5 6 0 1.380179 0.867481 -0.170544 6 1 0 2.256918 1.369212 -0.541399 7 6 0 0.186744 1.477720 -0.082101 8 1 0 0.143663 2.527844 -0.322898 9 6 0 -1.045924 0.922677 0.663914 10 1 0 -0.936068 1.152453 1.727583 11 1 0 -1.947181 1.448647 0.357958 12 6 0 -1.163134 -0.542272 0.306858 13 1 0 -1.514583 -0.568625 -1.078525 14 1 0 -1.840064 -1.143557 0.907061 15 6 0 -0.057986 -0.543401 -1.969149 16 1 0 0.628212 -1.302014 -1.877942 17 6 0 -0.029048 0.773346 -2.154996 18 1 0 0.718809 1.458990 -2.317261 19 8 0 -1.431721 -0.991847 -2.158620 20 8 0 -1.273127 1.226129 -2.664526 21 6 0 -2.256247 0.296837 -2.466200 22 1 0 -2.890702 0.094823 -3.311053 23 1 0 -2.836538 0.525255 -1.592444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082334 0.000000 3 C 1.343319 2.038818 0.000000 4 H 2.136057 2.382275 1.073833 0.000000 5 C 2.357795 3.327927 1.467214 2.229706 0.000000 6 H 3.332563 4.214990 2.221969 2.595777 1.076075 7 C 2.604641 3.686677 2.382776 3.371147 1.343318 8 H 3.674443 4.754906 3.366608 4.278685 2.075811 9 C 2.418557 3.367977 2.917170 3.976559 2.566192 10 H 2.970662 3.830922 3.343159 4.312428 3.008172 11 H 3.317908 4.203294 3.906916 4.979118 3.418829 12 C 1.438922 2.108289 2.551923 3.508529 2.946822 13 H 2.134383 2.655493 3.101680 3.994808 3.356557 14 H 2.127601 2.348182 3.374968 4.211874 3.946577 15 C 2.200000 2.743517 2.474755 3.133703 2.700720 16 H 2.087823 2.324556 2.187120 2.522527 2.861359 17 C 2.982103 3.801278 2.943747 3.718795 2.435741 18 H 3.608981 4.482625 3.193157 3.846815 2.322862 19 O 2.795014 3.088293 3.593735 4.308408 3.913608 20 O 3.923867 4.688626 4.200680 5.055576 3.659045 21 C 3.819449 4.373565 4.503728 5.376099 4.338118 22 H 4.757611 5.180909 5.471860 6.279548 5.357259 23 H 3.822488 4.418361 4.653953 5.624193 4.463140 6 7 8 9 10 6 H 0.000000 7 C 2.123287 0.000000 8 H 2.419921 1.078240 0.000000 9 C 3.544141 1.544046 2.228335 0.000000 10 H 3.923063 2.154405 2.694809 1.093735 0.000000 11 H 4.299953 2.179020 2.449461 1.087437 1.727991 12 C 4.008749 2.460452 3.395574 1.512383 2.223086 13 H 4.274100 2.841637 3.592892 2.340880 3.342309 14 H 5.019692 3.457959 4.350535 2.226904 2.600409 15 C 3.324957 2.775927 3.490465 3.171503 4.160863 16 H 3.402129 3.338692 4.161822 3.770015 4.633702 17 C 2.860838 2.199910 2.542573 3.000432 4.005100 18 H 2.351069 2.297692 2.334679 3.505613 4.381021 19 O 4.668625 3.609726 4.270823 3.432338 4.466124 20 O 4.121815 2.977154 3.030673 3.349958 4.405640 21 C 5.022301 3.612010 3.915444 3.413821 4.479148 22 H 5.982729 4.670033 4.904695 4.459699 5.506998 23 H 5.268799 3.511204 3.808373 2.907816 3.876563 11 12 13 14 15 11 H 0.000000 12 C 2.140351 0.000000 13 H 2.513963 1.429509 0.000000 14 H 2.651888 1.086288 2.092614 0.000000 15 C 3.598991 2.530131 1.707490 3.436360 0.000000 16 H 4.381556 2.925659 2.401769 3.724746 1.026977 17 C 3.232677 3.012927 2.272992 4.041100 1.330112 18 H 3.776824 3.799048 3.260940 4.870045 2.175813 19 O 3.543286 2.520484 1.163008 3.096475 1.457446 20 O 3.104718 3.459547 2.407248 4.323547 2.256402 21 C 3.065625 3.096588 1.795755 3.691454 2.405288 22 H 4.023023 4.059515 2.705190 4.519945 3.198799 23 H 2.334026 2.747225 1.791160 3.166294 3.000713 16 17 18 19 20 16 H 0.000000 17 C 2.194509 0.000000 18 H 2.797205 1.027486 0.000000 19 O 2.101976 2.254642 3.264437 0.000000 20 O 3.259649 1.418579 2.035345 2.280463 0.000000 21 C 3.349997 2.298766 3.197459 1.560499 1.367275 22 H 4.048175 3.160052 3.984614 2.153505 2.077113 23 H 3.927456 2.874024 3.746693 2.143750 2.021098 21 22 23 21 C 0.000000 22 H 1.075695 0.000000 23 H 1.073481 1.772519 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 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 1.295156 -1.222464 -0.284478 2 1 0 1.391556 -2.207168 -0.723240 3 6 0 2.000134 -0.271164 -0.918938 4 1 0 2.600278 -0.453567 -1.790531 5 6 0 1.770275 1.083807 -0.405192 6 1 0 2.039642 1.949476 -0.984845 7 6 0 1.028439 1.169435 0.711432 8 1 0 0.769140 2.154688 1.064479 9 6 0 0.812329 0.028058 1.728602 10 1 0 1.676836 -0.004083 2.397817 11 1 0 -0.032513 0.248190 2.376910 12 6 0 0.534703 -1.230386 0.937056 13 1 0 -0.740268 -1.020905 0.325449 14 1 0 0.573845 -2.171775 1.477681 15 6 0 -0.462189 -0.233223 -1.163762 16 1 0 0.090781 -0.683801 -1.902602 17 6 0 -0.645410 1.002224 -0.706269 18 1 0 -0.311337 1.930625 -0.992967 19 8 0 -1.482153 -1.086817 -0.567776 20 8 0 -1.864663 1.084721 0.014134 21 6 0 -2.313837 -0.156803 0.369525 22 1 0 -3.357234 -0.348824 0.191843 23 1 0 -2.043801 -0.392997 1.381283 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9228289 1.1332039 1.0805639 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 672.8118887409 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 9.92D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method2\diene+dioxole_opt631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.979087 -0.199444 -0.010548 -0.038718 Ang= -23.48 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=329172976. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -497.170639407 A.U. after 15 cycles NFock= 15 Conv=0.58D-08 -V/T= 1.9997 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 0.013076472 -0.054877671 0.039946213 2 1 -0.000479397 -0.003186971 -0.005286336 3 6 0.011300083 0.066498295 0.023358438 4 1 -0.001870591 -0.002850976 -0.004329271 5 6 0.012251127 -0.039082292 0.044700666 6 1 -0.000220721 0.001834240 0.001058269 7 6 -0.002715526 0.030752698 0.023004645 8 1 0.000009916 0.002192131 0.001421802 9 6 0.006257157 0.005757915 -0.003286637 10 1 0.003952286 -0.002826972 0.000479769 11 1 0.002978887 0.005311303 -0.000507447 12 6 -0.023304565 0.030302327 -0.027458594 13 1 -0.015605635 -0.037583679 0.120817339 14 1 0.003359476 0.002800915 0.000504818 15 6 -0.034502855 -0.009652688 -0.092572466 16 1 0.009862222 -0.016667059 -0.021068851 17 6 -0.054141024 -0.016969779 -0.034716996 18 1 0.019308501 0.014190531 -0.014492617 19 8 0.000726039 0.052322720 -0.044446798 20 8 0.008710113 0.006005130 0.001000568 21 6 0.037500020 -0.030499763 -0.005633898 22 1 0.006165458 0.001689816 -0.006507048 23 1 -0.002617444 -0.005460171 0.004014433 ------------------------------------------------------------------- Cartesian Forces: Max 0.120817339 RMS 0.028730462 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.095588279 RMS 0.018212128 Search for a local minimum. Step number 6 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -8.16D-02 DEPred=-1.17D-01 R= 6.98D-01 TightC=F SS= 1.41D+00 RLast= 8.08D-01 DXNew= 1.4270D+00 2.4227D+00 Trust test= 6.98D-01 RLast= 8.08D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00571 0.01244 0.01281 0.01397 0.01647 Eigenvalues --- 0.01773 0.01966 0.02079 0.02361 0.02520 Eigenvalues --- 0.02983 0.03082 0.03780 0.04827 0.05359 Eigenvalues --- 0.05631 0.06860 0.07570 0.08355 0.08561 Eigenvalues --- 0.08847 0.09858 0.10339 0.10693 0.10792 Eigenvalues --- 0.14997 0.15423 0.15739 0.15806 0.15920 Eigenvalues --- 0.15951 0.16817 0.18964 0.20643 0.21908 Eigenvalues --- 0.24182 0.25771 0.29102 0.29969 0.31815 Eigenvalues --- 0.33261 0.33333 0.33972 0.34087 0.34393 Eigenvalues --- 0.34971 0.35056 0.35059 0.35072 0.36396 Eigenvalues --- 0.37356 0.38209 0.40897 0.41597 0.44901 Eigenvalues --- 0.47210 0.960711000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-8.32698275D-02 EMin= 5.70961659D-03 Quartic linear search produced a step of 0.22970. Iteration 1 RMS(Cart)= 0.14435949 RMS(Int)= 0.01191708 Iteration 2 RMS(Cart)= 0.01414310 RMS(Int)= 0.00288678 Iteration 3 RMS(Cart)= 0.00034233 RMS(Int)= 0.00288380 Iteration 4 RMS(Cart)= 0.00000705 RMS(Int)= 0.00288380 Iteration 5 RMS(Cart)= 0.00000019 RMS(Int)= 0.00288380 Iteration 1 RMS(Cart)= 0.00079509 RMS(Int)= 0.00014131 Iteration 2 RMS(Cart)= 0.00006299 RMS(Int)= 0.00014666 Iteration 3 RMS(Cart)= 0.00000643 RMS(Int)= 0.00014772 Iteration 4 RMS(Cart)= 0.00000076 RMS(Int)= 0.00014784 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04532 0.00286 0.00016 0.00803 0.00818 2.05350 R2 2.53850 0.02486 0.00000 0.00000 0.00000 2.53850 R3 2.71917 0.02291 -0.00831 0.06709 0.05859 2.77775 R4 4.15740 0.09559 0.00000 0.00000 0.00000 4.15740 R5 2.02925 0.00006 -0.00233 -0.00002 -0.00234 2.02691 R6 2.77263 -0.03531 0.00000 0.00000 0.00000 2.77263 R7 2.03349 0.00031 -0.00163 0.00121 -0.00042 2.03307 R8 2.53850 0.00350 0.00000 0.00000 0.00000 2.53850 R9 2.03758 0.00182 -0.00066 0.00558 0.00491 2.04249 R10 2.91782 0.00148 0.00200 -0.00354 -0.00040 2.91743 R11 4.15723 0.06604 0.00000 0.00000 0.00000 4.15723 R12 2.06686 0.00027 -0.00203 0.00103 -0.00100 2.06586 R13 2.05496 0.00024 0.00019 0.00032 0.00052 2.05548 R14 2.85799 0.01512 -0.02205 0.02422 0.00039 2.85838 R15 2.70138 -0.05548 -0.02733 -0.18329 -0.21792 2.48346 R16 2.05279 -0.00336 -0.00131 -0.00859 -0.00989 2.04289 R17 2.19777 0.05970 0.03320 0.00483 0.03061 2.22837 R18 1.94070 0.01703 0.00026 0.07481 0.07507 2.01577 R19 2.51355 0.01615 0.00000 0.00000 0.00000 2.51355 R20 2.75417 -0.03553 0.02541 -0.02116 0.00504 2.75921 R21 1.94167 0.02581 -0.01362 0.04877 0.03515 1.97682 R22 2.68073 -0.01569 -0.00035 -0.03616 -0.03536 2.64536 R23 2.94892 -0.03847 -0.00984 -0.09338 -0.10422 2.84470 R24 2.58378 -0.00350 -0.00583 -0.01881 -0.02532 2.55845 R25 2.03277 0.00116 -0.00371 0.00167 -0.00205 2.03072 R26 2.02859 0.00352 0.00674 0.00485 0.01159 2.04017 A1 1.98896 0.00841 -0.00864 0.02391 0.01531 2.00427 A2 1.96731 0.01015 -0.00585 0.03737 0.03058 1.99789 A3 2.32157 -0.01976 0.01327 -0.07012 -0.06385 2.25772 A4 2.16080 -0.01276 0.00458 -0.03835 -0.03075 2.13006 A5 1.98931 0.02070 -0.01151 0.05254 0.03450 2.02381 A6 2.12778 -0.00789 0.00634 -0.01664 -0.00754 2.12024 A7 2.11191 -0.00273 0.00227 -0.00490 -0.00375 2.10816 A8 2.02244 0.00790 -0.00553 0.01044 -0.00317 2.01927 A9 2.13498 -0.00623 0.00017 -0.02047 -0.02103 2.11395 A10 2.05243 0.00781 -0.00449 0.02196 0.01612 2.06854 A11 2.18679 -0.01800 0.00503 -0.06438 -0.06710 2.11969 A12 2.01098 0.00715 -0.00529 0.01587 0.00926 2.02024 A13 1.89038 -0.01222 -0.00317 -0.03597 -0.03672 1.85366 A14 1.93034 -0.00463 0.00380 -0.01267 -0.00710 1.92324 A15 1.87130 0.01978 -0.00767 0.03813 0.02374 1.89504 A16 1.82891 0.00380 0.00126 0.00580 0.00583 1.83473 A17 2.02737 -0.00376 0.00991 -0.00899 0.00279 2.03016 A18 1.91543 -0.00407 -0.00372 0.01098 0.00904 1.92447 A19 1.92060 -0.01212 0.00802 0.01462 0.01755 1.93815 A20 1.67835 0.00902 -0.02952 -0.00938 -0.04169 1.63665 A21 1.99130 0.00722 0.00357 0.00045 0.00404 1.99534 A22 1.83974 0.00370 -0.01332 -0.00566 -0.02197 1.81777 A23 2.04206 0.00395 0.01329 0.01957 0.03424 2.07630 A24 1.95202 -0.01148 0.01101 -0.02699 -0.01218 1.93984 A25 2.66646 0.06490 0.01138 0.11884 0.12336 2.78982 A26 2.38785 0.00787 0.00837 0.01966 0.02487 2.41273 A27 1.99770 -0.00121 -0.00510 0.01367 0.00600 2.00370 A28 1.88278 -0.00695 -0.00659 -0.03945 -0.04509 1.83768 A29 2.34409 -0.00201 0.00894 -0.03528 -0.03401 2.31008 A30 1.92525 0.00026 -0.00679 0.02247 0.01220 1.93745 A31 1.94830 -0.00266 -0.01168 -0.03865 -0.05670 1.89160 A32 1.40448 0.00923 0.02227 0.07350 0.08895 1.49343 A33 1.41506 -0.00669 0.02861 0.01275 0.03902 1.45408 A34 1.84372 0.01014 0.00664 0.02429 0.02719 1.87091 A35 1.94073 -0.01332 0.01877 -0.02934 -0.01065 1.93008 A36 1.78232 0.01024 -0.00844 0.02654 0.01788 1.80020 A37 1.88742 -0.00113 0.00026 0.00431 0.00405 1.89147 A38 1.87644 -0.00838 -0.01722 -0.03913 -0.05562 1.82082 A39 2.02396 -0.00463 -0.00603 -0.02167 -0.02524 1.99872 A40 1.94135 -0.00030 0.02161 0.00845 0.02749 1.96884 A41 1.93950 0.00399 0.00697 0.01886 0.02542 1.96492 D1 0.01205 0.00497 0.00531 0.03106 0.03487 0.04691 D2 3.04485 0.00512 -0.00146 0.00537 0.00118 3.04603 D3 3.03211 -0.00752 -0.02459 -0.06507 -0.08946 2.94265 D4 -0.21827 -0.00738 -0.03135 -0.09076 -0.12315 -0.34142 D5 2.81411 0.00515 0.02024 0.07398 0.09553 2.90963 D6 -1.56847 0.01010 -0.00502 0.06733 0.05774 -1.51072 D7 0.47832 0.00447 -0.00787 0.03119 0.02242 0.50074 D8 -0.20709 0.01759 0.04984 0.16981 0.22026 0.01316 D9 1.69352 0.02254 0.02459 0.16316 0.18247 1.87599 D10 -2.54288 0.01691 0.02174 0.12702 0.14715 -2.39573 D11 -2.83297 -0.00103 0.00875 0.01336 0.02340 -2.80957 D12 0.13455 -0.00823 -0.02460 -0.08159 -0.10582 0.02873 D13 0.20214 -0.00128 0.00207 -0.01342 -0.01173 0.19041 D14 -3.11352 -0.00847 -0.03128 -0.10837 -0.14095 3.02872 D15 -3.04964 0.00154 0.02474 0.05222 0.07676 -2.97288 D16 0.37906 0.01297 0.05073 0.16156 0.21249 0.59155 D17 -0.08463 -0.00535 -0.00906 -0.04235 -0.05103 -0.13566 D18 -2.93912 0.00608 0.01693 0.06698 0.08470 -2.85442 D19 1.42668 -0.00886 -0.02195 -0.09255 -0.11501 1.31166 D20 -2.86148 -0.01365 -0.02017 -0.11258 -0.13168 -2.99316 D21 -0.77360 -0.00918 -0.02719 -0.08330 -0.11016 -0.88376 D22 -1.43382 0.00212 0.00345 0.01322 0.01575 -1.41807 D23 0.56121 -0.00268 0.00523 -0.00682 -0.00092 0.56029 D24 2.64908 0.00179 -0.00178 0.02246 0.02060 2.66969 D25 0.60370 -0.00416 -0.02344 -0.05355 -0.08062 0.52309 D26 -1.18795 -0.01150 0.01293 -0.04585 -0.03033 -1.21828 D27 2.91355 -0.00211 -0.00016 -0.01920 -0.01955 2.89400 D28 -1.51237 -0.00093 -0.02027 -0.03011 -0.05289 -1.56526 D29 2.97915 -0.00827 0.01610 -0.02241 -0.00260 2.97655 D30 0.79747 0.00112 0.00301 0.00425 0.00817 0.80564 D31 2.70111 -0.00027 -0.02578 -0.03988 -0.06938 2.63173 D32 0.90945 -0.00761 0.01059 -0.03218 -0.01909 0.89036 D33 -1.27223 0.00178 -0.00250 -0.00553 -0.00832 -1.28055 D34 0.44756 0.01859 -0.02272 -0.00091 -0.02434 0.42322 D35 2.41608 0.00967 -0.03041 0.01009 -0.02380 2.39228 D36 -1.63031 0.00972 -0.01571 0.01279 -0.00441 -1.63473 D37 -1.07107 0.03633 -0.00007 0.12406 0.12896 -0.94210 D38 -2.94973 0.02631 0.00840 0.11778 0.12412 -2.82561 D39 0.06596 0.00209 0.00813 0.03729 0.04460 0.11056 D40 2.78117 -0.01209 -0.03195 -0.12820 -0.16033 2.62084 D41 -2.87185 0.00478 0.04739 0.07944 0.12748 -2.74437 D42 -0.15664 -0.00941 0.00731 -0.08605 -0.07745 -0.23409 D43 1.91448 0.01707 -0.00721 0.09978 0.09300 2.00747 D44 -3.00981 0.01058 0.02928 0.13141 0.15811 -2.85170 D45 -1.37986 0.01645 -0.03635 0.07065 0.03677 -1.34310 D46 -0.02096 0.00995 0.00015 0.10228 0.10188 0.08092 D47 0.30425 0.00060 -0.00856 0.02473 0.01758 0.32183 D48 3.12182 -0.01019 -0.03594 -0.10404 -0.13592 2.98589 D49 1.54095 -0.00166 0.02463 -0.00458 0.01228 1.55323 D50 -2.59914 -0.00211 0.01304 -0.01349 -0.00543 -2.60457 D51 -0.50351 -0.00270 0.01154 -0.01063 -0.00386 -0.50737 D52 0.18988 -0.00705 -0.00722 -0.08132 -0.08943 0.10045 D53 2.33298 -0.00750 -0.01881 -0.09024 -0.10715 2.22584 D54 -1.85457 -0.00809 -0.02030 -0.08738 -0.10558 -1.96015 D55 -0.28939 0.00396 0.00785 0.03978 0.04699 -0.24241 D56 -2.33681 0.00088 0.01667 0.02774 0.04305 -2.29376 D57 1.70781 -0.00043 -0.00667 0.01221 0.00371 1.71152 Item Value Threshold Converged? Maximum Force 0.065668 0.000450 NO RMS Force 0.014388 0.000300 NO Maximum Displacement 0.636532 0.001800 NO RMS Displacement 0.144167 0.001200 NO Predicted change in Energy=-6.087274D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.168167 -1.113169 0.062895 2 1 0 0.209658 -2.199021 0.069376 3 6 0 1.364010 -0.502587 0.103583 4 1 0 2.284554 -1.053053 0.096909 5 6 0 1.343937 0.958413 -0.029798 6 1 0 2.231254 1.497991 -0.310849 7 6 0 0.127167 1.516326 -0.142523 8 1 0 0.061665 2.563739 -0.401081 9 6 0 -1.099662 0.927431 0.586535 10 1 0 -0.992037 1.205436 1.638309 11 1 0 -2.008380 1.423774 0.253385 12 6 0 -1.172289 -0.553704 0.288398 13 1 0 -1.504260 -0.609828 -0.981934 14 1 0 -1.819923 -1.177383 0.888623 15 6 0 -0.076106 -0.689612 -2.082083 16 1 0 0.539650 -1.550475 -2.214780 17 6 0 0.039022 0.633468 -2.155580 18 1 0 0.818831 1.256811 -2.468050 19 8 0 -1.511932 -0.953346 -2.109968 20 8 0 -1.174265 1.222747 -2.530161 21 6 0 -2.202825 0.366850 -2.324047 22 1 0 -2.873640 0.266854 -3.157592 23 1 0 -2.720751 0.551068 -1.394866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086664 0.000000 3 C 1.343319 2.052215 0.000000 4 H 2.117513 2.370484 1.072594 0.000000 5 C 2.383795 3.356459 1.467214 2.224143 0.000000 6 H 3.348755 4.230758 2.219499 2.583976 1.075855 7 C 2.637825 3.722299 2.380412 3.363533 1.343318 8 H 3.707596 4.788227 3.369443 4.274390 2.087856 9 C 2.458787 3.428771 2.889269 3.951577 2.520317 10 H 3.033798 3.936490 3.289937 4.267638 2.881037 11 H 3.348092 4.251846 3.886685 4.958673 3.396289 12 C 1.469924 2.159819 2.543538 3.497968 2.952819 13 H 2.035199 2.562870 3.068684 3.964273 3.387945 14 H 2.153707 2.415390 3.347995 4.181985 3.926211 15 C 2.200000 2.643624 2.624127 3.233080 2.990716 16 H 2.348839 2.397264 2.674406 2.938711 3.422798 17 C 2.826491 3.605904 2.854826 3.600065 2.515421 18 H 3.527868 4.330404 3.163226 3.750044 2.511942 19 O 2.751293 3.043866 3.657053 4.392443 4.017203 20 O 3.739327 4.514569 4.044283 4.903487 3.558515 21 C 3.675534 4.258197 4.401320 5.292798 4.265331 22 H 4.639891 5.099077 5.402312 6.240263 5.296159 23 H 3.638764 4.277183 4.476696 5.463668 4.307091 6 7 8 9 10 6 H 0.000000 7 C 2.110888 0.000000 8 H 2.418900 1.080840 0.000000 9 C 3.496546 1.543837 2.236419 0.000000 10 H 3.778148 2.126178 2.667281 1.093205 0.000000 11 H 4.277658 2.173907 2.452128 1.087711 1.731658 12 C 4.019036 2.481795 3.422934 1.512587 2.224708 13 H 4.341350 2.808326 3.586229 2.233150 3.228503 14 H 5.000839 3.480013 4.381746 2.245055 2.631587 15 C 3.639613 2.944380 3.664566 3.283903 4.274512 16 H 3.972357 3.724200 4.521585 4.083471 4.978696 17 C 2.992710 2.199910 2.608586 2.983658 3.972886 18 H 2.589715 2.440046 2.560024 3.622099 4.488215 19 O 4.822585 3.557635 4.215019 3.313370 4.356629 20 O 4.074146 2.735092 2.803348 3.131545 4.172488 21 C 4.999350 3.392522 3.694866 3.162706 4.227233 22 H 5.973239 4.433583 4.635736 4.195456 5.236605 23 H 5.156947 3.257410 3.574953 2.587572 3.552014 11 12 13 14 15 11 H 0.000000 12 C 2.147252 0.000000 13 H 2.432218 1.314191 0.000000 14 H 2.684224 1.081052 1.980087 0.000000 15 C 3.695199 2.615200 1.804528 3.479068 0.000000 16 H 4.629304 3.192208 2.565599 3.916363 1.066700 17 C 3.258765 2.974842 2.303248 4.000254 1.330112 18 H 3.927749 3.852341 3.330111 4.914833 2.176797 19 O 3.388598 2.455042 1.179205 3.022681 1.460114 20 O 2.912781 3.331675 2.421619 4.226770 2.250300 21 C 2.792500 2.955384 1.800877 3.585041 2.386963 22 H 3.704309 3.929727 2.716111 4.423572 3.146068 23 H 1.996452 2.540007 1.731486 3.002225 3.000951 16 17 18 19 20 16 H 0.000000 17 C 2.241371 0.000000 18 H 2.832480 1.046086 0.000000 19 O 2.139285 2.219351 3.231946 0.000000 20 O 3.275322 1.399867 1.994355 2.241866 0.000000 21 C 3.348021 2.263922 3.153280 1.505350 1.353875 22 H 3.980217 3.101940 3.884562 2.107285 2.048237 23 H 3.964715 2.863883 3.765427 2.058124 2.032650 21 22 23 21 C 0.000000 22 H 1.074611 0.000000 23 H 1.079612 1.792025 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 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 1.180314 -1.294344 0.018291 2 1 0 1.218936 -2.359752 -0.192075 3 6 0 2.009571 -0.542216 -0.724099 4 1 0 2.625368 -0.964713 -1.494001 5 6 0 1.889172 0.909609 -0.549679 6 1 0 2.273249 1.587167 -1.291881 7 6 0 0.986033 1.314200 0.358699 8 1 0 0.744618 2.366324 0.413194 9 6 0 0.706559 0.494821 1.636957 10 1 0 1.557041 0.667117 2.301858 11 1 0 -0.152953 0.902865 2.164076 12 6 0 0.444933 -0.941422 1.241131 13 1 0 -0.719354 -0.900098 0.632998 14 1 0 0.458792 -1.705897 2.005370 15 6 0 -0.576232 -0.672813 -1.151428 16 1 0 -0.256685 -1.426821 -1.834957 17 6 0 -0.560750 0.654027 -1.059483 18 1 0 -0.272570 1.403661 -1.729779 19 8 0 -1.558944 -1.115626 -0.166478 20 8 0 -1.655867 1.118761 -0.321669 21 6 0 -2.188540 0.119423 0.420328 22 1 0 -3.256125 0.025613 0.341261 23 1 0 -1.848199 0.131746 1.444817 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9064566 1.1737541 1.1226063 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 676.8447434879 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 8.05D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method2\diene+dioxole_opt631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.988681 0.147969 0.006258 0.023991 Ang= 17.26 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=329172976. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -497.220238090 A.U. after 15 cycles NFock= 15 Conv=0.56D-08 -V/T= 1.9999 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 -0.002227140 -0.042899532 0.035990001 2 1 -0.002345673 0.002449783 -0.003020333 3 6 0.019461972 0.061549551 0.019175172 4 1 0.001402278 -0.000909869 -0.003357106 5 6 0.012820155 -0.053809901 0.015313954 6 1 0.001574031 0.000072544 0.001777958 7 6 -0.012081573 0.021461860 0.019201471 8 1 -0.000423376 -0.001046957 0.000513484 9 6 0.007079519 0.009231973 0.002689156 10 1 0.001149473 -0.003313285 0.000731186 11 1 0.003047624 0.003453426 0.001619840 12 6 -0.000589047 0.019932886 -0.038233976 13 1 -0.011757958 -0.027811689 0.123165614 14 1 0.001640470 0.002718257 0.004136570 15 6 -0.035050328 -0.023635809 -0.038280134 16 1 -0.003831453 0.007352846 -0.007908582 17 6 -0.027926797 0.023778688 -0.037260903 18 1 0.016712401 0.000731671 -0.003279865 19 8 0.013795049 0.021637596 -0.069895020 20 8 0.004607997 0.015394784 -0.006894044 21 6 0.016952291 -0.040938145 -0.004826093 22 1 0.000994442 0.003030122 -0.005098103 23 1 -0.005004359 0.001569199 -0.006260248 ------------------------------------------------------------------- Cartesian Forces: Max 0.123165614 RMS 0.025390161 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.082251138 RMS 0.015076485 Search for a local minimum. Step number 7 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -4.96D-02 DEPred=-6.09D-02 R= 8.15D-01 TightC=F SS= 1.41D+00 RLast= 7.77D-01 DXNew= 2.4000D+00 2.3308D+00 Trust test= 8.15D-01 RLast= 7.77D-01 DXMaxT set to 2.33D+00 ITU= 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00464 0.01166 0.01388 0.01446 0.01576 Eigenvalues --- 0.01833 0.02005 0.02139 0.02419 0.02603 Eigenvalues --- 0.03077 0.03314 0.03637 0.04724 0.05330 Eigenvalues --- 0.06369 0.07238 0.07704 0.08650 0.08733 Eigenvalues --- 0.08953 0.09254 0.10454 0.10760 0.13184 Eigenvalues --- 0.14638 0.14652 0.15320 0.15648 0.15772 Eigenvalues --- 0.15876 0.18262 0.20181 0.21352 0.21634 Eigenvalues --- 0.23937 0.26237 0.28649 0.29788 0.30520 Eigenvalues --- 0.33280 0.33376 0.34059 0.34105 0.34446 Eigenvalues --- 0.35012 0.35059 0.35072 0.35105 0.36275 Eigenvalues --- 0.37276 0.37923 0.41477 0.42571 0.46069 Eigenvalues --- 0.52292 0.938271000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-8.01811048D-02 EMin= 4.63993523D-03 Quartic linear search produced a step of 0.22921. Iteration 1 RMS(Cart)= 0.21323536 RMS(Int)= 0.01749963 Iteration 2 RMS(Cart)= 0.02731794 RMS(Int)= 0.00455178 Iteration 3 RMS(Cart)= 0.00146516 RMS(Int)= 0.00453856 Iteration 4 RMS(Cart)= 0.00007766 RMS(Int)= 0.00453855 Iteration 5 RMS(Cart)= 0.00000458 RMS(Int)= 0.00453855 Iteration 6 RMS(Cart)= 0.00000027 RMS(Int)= 0.00453855 Iteration 1 RMS(Cart)= 0.00177602 RMS(Int)= 0.00032190 Iteration 2 RMS(Cart)= 0.00018415 RMS(Int)= 0.00033647 Iteration 3 RMS(Cart)= 0.00002399 RMS(Int)= 0.00034011 Iteration 4 RMS(Cart)= 0.00000332 RMS(Int)= 0.00034062 Iteration 5 RMS(Cart)= 0.00000047 RMS(Int)= 0.00034070 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05350 -0.00256 0.00188 -0.00047 0.00141 2.05491 R2 2.53850 0.02419 0.00000 0.00000 0.00000 2.53850 R3 2.77775 0.01405 0.01343 0.06887 0.08124 2.85900 R4 4.15740 0.05421 0.00000 0.00000 0.00000 4.15740 R5 2.02691 0.00169 -0.00054 -0.00040 -0.00093 2.02597 R6 2.77263 -0.04622 0.00000 0.00000 0.00000 2.77263 R7 2.03307 0.00087 -0.00010 -0.00063 -0.00073 2.03235 R8 2.53850 0.01891 0.00000 0.00000 0.00000 2.53850 R9 2.04249 -0.00111 0.00113 -0.00098 0.00015 2.04264 R10 2.91743 0.00135 -0.00009 0.01242 0.01274 2.93017 R11 4.15723 0.03992 0.00000 0.00000 0.00000 4.15723 R12 2.06586 -0.00003 -0.00023 -0.00231 -0.00254 2.06332 R13 2.05548 -0.00147 0.00012 -0.00439 -0.00428 2.05120 R14 2.85838 0.00734 0.00009 0.03675 0.03213 2.89050 R15 2.48346 -0.02540 -0.04995 -0.13546 -0.19867 2.28479 R16 2.04289 -0.00025 -0.00227 -0.00970 -0.01197 2.03093 R17 2.22837 0.08225 0.00702 0.20063 0.19450 2.42287 R18 2.01577 -0.00716 0.01721 0.00751 0.02471 2.04048 R19 2.51355 0.03757 0.00000 0.00000 0.00000 2.51355 R20 2.75921 -0.02855 0.00116 -0.06529 -0.06285 2.69637 R21 1.97682 0.01387 0.00806 0.05536 0.06342 2.04023 R22 2.64536 -0.00926 -0.00810 -0.02297 -0.02604 2.61932 R23 2.84470 -0.01584 -0.02389 -0.07720 -0.10332 2.74137 R24 2.55845 0.00632 -0.00580 -0.01335 -0.01643 2.54202 R25 2.03072 0.00305 -0.00047 0.00360 0.00313 2.03385 R26 2.04017 -0.00272 0.00266 -0.00171 0.00094 2.04111 A1 2.00427 0.00448 0.00351 0.01407 0.01839 2.02265 A2 1.99789 0.00147 0.00701 0.00830 0.01207 2.00996 A3 2.25772 -0.00710 -0.01463 -0.04271 -0.06426 2.19346 A4 2.13006 -0.00223 -0.00705 -0.02293 -0.02568 2.10437 A5 2.02381 0.00453 0.00791 0.03082 0.03003 2.05384 A6 2.12024 -0.00273 -0.00173 -0.01118 -0.00978 2.11046 A7 2.10816 -0.00536 -0.00086 -0.00739 -0.00876 2.09940 A8 2.01927 0.00841 -0.00073 0.00459 -0.00057 2.01870 A9 2.11395 -0.00297 -0.00482 -0.00954 -0.01449 2.09946 A10 2.06854 0.00210 0.00369 0.01920 0.02034 2.08889 A11 2.11969 -0.00667 -0.01538 -0.06510 -0.08671 2.03298 A12 2.02024 0.00196 0.00212 0.01174 0.01119 2.03143 A13 1.85366 -0.00235 -0.00842 -0.04214 -0.04642 1.80724 A14 1.92324 0.00165 -0.00163 -0.00149 -0.00236 1.92088 A15 1.89504 -0.00045 0.00544 0.03832 0.03538 1.93042 A16 1.83473 0.00003 0.00134 0.00423 0.00417 1.83890 A17 2.03016 -0.00049 0.00064 -0.01030 -0.00677 2.02339 A18 1.92447 0.00165 0.00207 0.00856 0.01205 1.93652 A19 1.93815 -0.00433 0.00402 -0.02490 -0.02135 1.91680 A20 1.63665 0.00778 -0.00956 0.01455 0.00396 1.64061 A21 1.99534 -0.00635 0.00093 -0.01650 -0.01588 1.97947 A22 1.81777 0.00759 -0.00503 0.05881 0.03964 1.85742 A23 2.07630 0.00611 0.00785 0.02893 0.04028 2.11658 A24 1.93984 -0.00955 -0.00279 -0.05971 -0.05294 1.88690 A25 2.78982 -0.01567 0.02828 0.03425 0.05858 2.84840 A26 2.41273 -0.00700 0.00570 0.00219 0.00708 2.41981 A27 2.00370 0.00263 0.00138 -0.01493 -0.01509 1.98861 A28 1.83768 0.00335 -0.01034 -0.00130 -0.01188 1.82580 A29 2.31008 -0.00809 -0.00780 -0.05023 -0.06176 2.24832 A30 1.93745 -0.00472 0.00280 0.00510 0.00205 1.93950 A31 1.89160 0.00712 -0.01300 -0.00668 -0.02428 1.86732 A32 1.49343 -0.01852 0.02039 -0.13825 -0.12742 1.36601 A33 1.45408 0.03615 0.00894 0.19682 0.19809 1.65217 A34 1.87091 -0.00378 0.00623 -0.00759 -0.00052 1.87039 A35 1.93008 -0.01696 -0.00244 -0.05395 -0.05405 1.87603 A36 1.80020 0.02004 0.00410 0.04518 0.04641 1.84661 A37 1.89147 -0.00516 0.00093 -0.00812 -0.00771 1.88376 A38 1.82082 0.00134 -0.01275 -0.00888 -0.01961 1.80121 A39 1.99872 -0.00541 -0.00578 -0.01386 -0.01513 1.98359 A40 1.96884 -0.00715 0.00630 -0.00911 -0.00593 1.96291 A41 1.96492 -0.00094 0.00583 -0.00050 0.00489 1.96982 D1 0.04691 0.00304 0.00799 0.04212 0.04664 0.09355 D2 3.04603 -0.00050 0.00027 0.01577 0.00854 3.05458 D3 2.94265 -0.00249 -0.02050 -0.06112 -0.08322 2.85943 D4 -0.34142 -0.00603 -0.02823 -0.08746 -0.12132 -0.46273 D5 2.90963 -0.00168 0.02190 0.02426 0.04979 2.95942 D6 -1.51072 0.00905 0.01323 0.08974 0.09032 -1.42040 D7 0.50074 0.00054 0.00514 0.02503 0.02853 0.52927 D8 0.01316 0.00349 0.05048 0.12649 0.17800 0.19116 D9 1.87599 0.01422 0.04182 0.19197 0.21853 2.09452 D10 -2.39573 0.00571 0.03373 0.12726 0.15674 -2.23899 D11 -2.80957 0.00108 0.00536 0.00541 0.01331 -2.79626 D12 0.02873 0.00095 -0.02425 -0.03967 -0.06346 -0.03472 D13 0.19041 -0.00240 -0.00269 -0.02184 -0.02631 0.16410 D14 3.02872 -0.00253 -0.03231 -0.06691 -0.10308 2.92564 D15 -2.97288 -0.00101 0.01759 0.01197 0.03077 -2.94212 D16 0.59155 0.00550 0.04870 0.10047 0.15199 0.74354 D17 -0.13566 -0.00158 -0.01170 -0.03285 -0.04493 -0.18059 D18 -2.85442 0.00492 0.01941 0.05564 0.07630 -2.77812 D19 1.31166 -0.00742 -0.02636 -0.08206 -0.10941 1.20225 D20 -2.99316 -0.00784 -0.03018 -0.10000 -0.12928 -3.12245 D21 -0.88376 -0.00508 -0.02525 -0.06628 -0.09268 -0.97644 D22 -1.41807 -0.00119 0.00361 0.00177 0.00465 -1.41342 D23 0.56029 -0.00161 -0.00021 -0.01617 -0.01522 0.54507 D24 2.66969 0.00114 0.00472 0.01755 0.02139 2.69107 D25 0.52309 0.00136 -0.01848 -0.03333 -0.05401 0.46907 D26 -1.21828 -0.00924 -0.00695 -0.06711 -0.06805 -1.28633 D27 2.89400 -0.00711 -0.00448 -0.05695 -0.06012 2.83388 D28 -1.56526 0.00510 -0.01212 -0.00078 -0.01568 -1.58094 D29 2.97655 -0.00551 -0.00060 -0.03456 -0.02972 2.94684 D30 0.80564 -0.00338 0.00187 -0.02440 -0.02179 0.78386 D31 2.63173 0.00412 -0.01590 -0.00577 -0.02576 2.60596 D32 0.89036 -0.00649 -0.00438 -0.03955 -0.03980 0.85056 D33 -1.28055 -0.00436 -0.00191 -0.02939 -0.03187 -1.31242 D34 0.42322 -0.02624 -0.00558 -0.16850 -0.17427 0.24895 D35 2.39228 -0.02708 -0.00545 -0.17973 -0.18810 2.20418 D36 -1.63473 -0.02021 -0.00101 -0.14041 -0.14494 -1.77967 D37 -0.94210 -0.03232 0.02956 -0.02909 -0.00168 -0.94379 D38 -2.82561 -0.02693 0.02845 -0.01839 0.02151 -2.80411 D39 0.11056 -0.00503 0.01022 -0.03198 -0.02183 0.08873 D40 2.62084 -0.01356 -0.03675 -0.13233 -0.16766 2.45318 D41 -2.74437 -0.00119 0.02922 0.03857 0.06573 -2.67864 D42 -0.23409 -0.00972 -0.01775 -0.06179 -0.08010 -0.31419 D43 2.00747 -0.02114 0.02132 -0.06269 -0.03616 1.97131 D44 -2.85170 0.01142 0.03624 0.10090 0.13335 -2.71835 D45 -1.34310 -0.02583 0.00843 -0.11146 -0.09463 -1.43772 D46 0.08092 0.00674 0.02335 0.05213 0.07489 0.15580 D47 0.32183 0.00321 0.00403 0.03596 0.04231 0.36414 D48 2.98589 -0.00787 -0.03115 -0.05762 -0.08825 2.89765 D49 1.55323 -0.00970 0.00281 -0.10603 -0.11637 1.43686 D50 -2.60457 -0.00772 -0.00125 -0.10180 -0.11260 -2.71717 D51 -0.50737 -0.01061 -0.00089 -0.11108 -0.12077 -0.62814 D52 0.10045 -0.00246 -0.02050 -0.02498 -0.04490 0.05555 D53 2.22584 -0.00048 -0.02456 -0.02075 -0.04113 2.18471 D54 -1.96015 -0.00337 -0.02420 -0.03003 -0.04930 -2.00945 D55 -0.24241 -0.00292 0.01077 -0.00506 0.00280 -0.23961 D56 -2.29376 -0.00672 0.00987 -0.01704 -0.00964 -2.30340 D57 1.71152 0.00660 0.00085 0.00550 0.00286 1.71438 Item Value Threshold Converged? Maximum Force 0.076111 0.000450 NO RMS Force 0.012559 0.000300 NO Maximum Displacement 0.675167 0.001800 NO RMS Displacement 0.221119 0.001200 NO Predicted change in Energy=-6.055667D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.217045 -1.161639 0.028830 2 1 0 0.208967 -2.248671 0.001333 3 6 0 1.411906 -0.589390 0.250964 4 1 0 2.300909 -1.186249 0.304138 5 6 0 1.489344 0.874290 0.184938 6 1 0 2.436845 1.361206 0.037316 7 6 0 0.346880 1.503386 -0.136806 8 1 0 0.366620 2.555168 -0.385304 9 6 0 -0.945502 0.979452 0.541086 10 1 0 -0.817136 1.260765 1.588246 11 1 0 -1.803832 1.546171 0.194248 12 6 0 -1.129353 -0.514187 0.267439 13 1 0 -1.474901 -0.610155 -0.887211 14 1 0 -1.791513 -1.113508 0.865253 15 6 0 -0.199331 -0.492237 -2.025076 16 1 0 0.535499 -1.272547 -2.155700 17 6 0 -0.281061 0.830800 -2.135036 18 1 0 0.461548 1.527213 -2.494445 19 8 0 -1.548754 -0.945541 -2.122492 20 8 0 -1.494336 1.212283 -2.686092 21 6 0 -2.357245 0.196094 -2.506499 22 1 0 -2.903514 -0.068651 -3.395234 23 1 0 -2.997240 0.344676 -1.649196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087409 0.000000 3 C 1.343319 2.064604 0.000000 4 H 2.102116 2.365725 1.072099 0.000000 5 C 2.405852 3.380231 1.467214 2.217808 0.000000 6 H 3.360407 4.242163 2.213814 2.564995 1.075471 7 C 2.673322 3.757131 2.379990 3.353625 1.343318 8 H 3.742798 4.821951 3.374270 4.267904 2.100246 9 C 2.489618 3.470578 2.846543 3.909680 2.463001 10 H 3.060939 3.985890 3.190615 4.166416 2.727359 11 H 3.382831 4.299931 3.860674 4.932251 3.361029 12 C 1.512917 2.206887 2.542425 3.495671 2.965173 13 H 2.001486 2.511903 3.103147 4.000992 3.484225 14 H 2.176286 2.457004 3.303625 4.131351 3.895920 15 C 2.200000 2.712582 2.790318 3.486845 3.098900 16 H 2.210404 2.390028 2.650815 3.029014 3.316220 17 C 2.983328 3.779860 3.252087 4.084682 2.918647 18 H 3.695487 4.533211 3.594503 4.310243 2.943087 19 O 2.791582 3.049322 3.811252 4.557015 4.226826 20 O 3.991884 4.701244 4.507612 5.394286 4.154443 21 C 3.859832 4.341837 4.735724 5.613284 4.743420 22 H 4.759908 5.096733 5.673515 6.482314 5.744908 23 H 3.926371 4.441786 4.891181 5.850610 4.875857 6 7 8 9 10 6 H 0.000000 7 C 2.102020 0.000000 8 H 2.426929 1.080919 0.000000 9 C 3.440900 1.550579 2.250053 0.000000 10 H 3.606088 2.095138 2.640389 1.091860 0.000000 11 H 4.247609 2.176463 2.462684 1.085448 1.731548 12 C 4.035818 2.532445 3.476340 1.529589 2.234382 13 H 4.476915 2.889471 3.696265 2.201623 3.171889 14 H 4.968773 3.524909 4.436283 2.280637 2.666327 15 C 3.825981 2.801146 3.506540 3.050873 4.063347 16 H 3.919323 3.437631 4.220689 3.812810 4.718519 17 C 3.519582 2.199910 2.540570 2.761379 3.786169 18 H 3.215458 2.360546 2.348229 3.390321 4.286536 19 O 5.086340 3.678807 4.352177 3.341282 4.378656 20 O 4.784696 3.158113 3.249635 3.281785 4.327923 21 C 5.550836 3.825801 4.181404 3.448833 4.502488 22 H 6.507405 4.863508 5.161190 4.519618 5.563757 23 H 5.779874 3.848776 4.218916 3.067557 4.009127 11 12 13 14 15 11 H 0.000000 12 C 2.169183 0.000000 13 H 2.434644 1.209061 0.000000 14 H 2.743045 1.074720 1.850604 0.000000 15 C 3.413931 2.474075 1.713394 3.357830 0.000000 16 H 4.351998 3.036188 2.467698 3.816599 1.079778 17 C 2.873352 2.881055 2.249150 3.881177 1.330112 18 H 3.515874 3.785007 3.301723 4.830865 2.176061 19 O 3.411888 2.464494 1.282130 3.002293 1.426856 20 O 2.916098 3.440531 2.560787 4.255546 2.240395 21 C 3.069692 3.115598 2.012626 3.661123 2.315635 22 H 4.086726 4.094059 2.936723 4.525486 3.060942 23 H 2.503218 2.810718 1.951882 3.146829 2.944488 16 17 18 19 20 16 H 0.000000 17 C 2.256383 0.000000 18 H 2.821147 1.079644 0.000000 19 O 2.110011 2.182337 3.208454 0.000000 20 O 3.252065 1.386084 1.990325 2.230877 0.000000 21 C 3.263117 2.202585 3.117309 1.450673 1.345178 22 H 3.848716 3.045385 3.831689 2.055282 2.032106 23 H 3.918188 2.801784 3.751807 1.996693 2.021538 21 22 23 21 C 0.000000 22 H 1.076266 0.000000 23 H 1.080111 1.796740 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 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 1.213702 -1.330210 -0.059560 2 1 0 1.201134 -2.395847 -0.275706 3 6 0 2.190453 -0.623121 -0.651581 4 1 0 2.848042 -1.088070 -1.359250 5 6 0 2.178448 0.833706 -0.477722 6 1 0 2.717765 1.465889 -1.160451 7 6 0 1.151218 1.326194 0.234147 8 1 0 0.972051 2.392067 0.248329 9 6 0 0.759565 0.544336 1.514616 10 1 0 1.604089 0.713202 2.185749 11 1 0 -0.089550 1.019396 1.995782 12 6 0 0.452311 -0.916367 1.180575 13 1 0 -0.621873 -0.921451 0.625660 14 1 0 0.437267 -1.672097 1.944556 15 6 0 -0.570583 -0.485528 -1.030559 16 1 0 -0.150243 -1.130731 -1.787491 17 6 0 -0.722339 0.815559 -0.799603 18 1 0 -0.480158 1.649555 -1.441033 19 8 0 -1.564679 -1.112982 -0.221860 20 8 0 -1.961686 1.082218 -0.239120 21 6 0 -2.413289 -0.061556 0.306171 22 1 0 -3.430754 -0.293243 0.042665 23 1 0 -2.233767 -0.110643 1.370126 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0873271 1.0613577 0.9731693 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 667.6692817989 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 1.17D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method2\diene+dioxole_opt631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999922 -0.011905 0.002719 -0.002683 Ang= -1.43 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=329172976. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -497.241864499 A.U. after 16 cycles NFock= 16 Conv=0.91D-08 -V/T= 2.0000 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 -0.013142648 -0.024602096 0.043759845 2 1 -0.002335448 0.004192723 -0.006669305 3 6 0.010939270 0.047288507 0.008830025 4 1 0.004169425 0.000182857 -0.001889097 5 6 0.013715758 -0.043422703 -0.019618967 6 1 0.002861537 -0.001860371 0.002134876 7 6 -0.029671163 0.020797343 0.032770942 8 1 -0.000337145 -0.000974048 0.004505909 9 6 0.002782256 0.009138477 0.007313545 10 1 -0.003607067 -0.006778231 0.001409256 11 1 -0.000587588 0.000071354 -0.000793092 12 6 0.003430307 0.013805542 -0.052344261 13 1 -0.026413615 -0.002807775 0.133703207 14 1 0.000913661 0.004510105 0.015498416 15 6 -0.008961439 -0.046851799 -0.055507719 16 1 -0.009073903 0.019276376 -0.008261528 17 6 0.043216643 0.035472156 -0.054035690 18 1 -0.000557419 -0.012354052 0.007384093 19 8 0.021501267 -0.001419741 -0.081831384 20 8 0.008946007 0.020039234 0.016709941 21 6 -0.006905311 -0.043454361 0.014099060 22 1 -0.002278107 0.004722353 -0.003486940 23 1 -0.008605278 0.005028151 -0.003681130 ------------------------------------------------------------------- Cartesian Forces: Max 0.133703207 RMS 0.028086666 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.099871545 RMS 0.018466064 Search for a local minimum. Step number 8 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -2.16D-02 DEPred=-6.06D-02 R= 3.57D-01 Trust test= 3.57D-01 RLast= 8.11D-01 DXMaxT set to 2.33D+00 ITU= 0 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00637 0.01365 0.01416 0.01508 0.01565 Eigenvalues --- 0.02032 0.02102 0.02486 0.02583 0.02882 Eigenvalues --- 0.03129 0.03516 0.04202 0.04816 0.05236 Eigenvalues --- 0.05641 0.06461 0.07533 0.08670 0.08931 Eigenvalues --- 0.09476 0.10282 0.10637 0.10922 0.13458 Eigenvalues --- 0.13819 0.14461 0.14888 0.15034 0.15213 Eigenvalues --- 0.15787 0.19425 0.19915 0.21694 0.22290 Eigenvalues --- 0.23208 0.24972 0.28810 0.29557 0.32224 Eigenvalues --- 0.33290 0.33454 0.34081 0.34128 0.34403 Eigenvalues --- 0.35021 0.35058 0.35072 0.35087 0.36807 Eigenvalues --- 0.37463 0.38163 0.39732 0.42498 0.45010 Eigenvalues --- 0.58117 1.143371000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.56488943D-02 EMin= 6.36655122D-03 Quartic linear search produced a step of -0.30210. Iteration 1 RMS(Cart)= 0.14699902 RMS(Int)= 0.00889426 Iteration 2 RMS(Cart)= 0.01330015 RMS(Int)= 0.00150496 Iteration 3 RMS(Cart)= 0.00016137 RMS(Int)= 0.00150344 Iteration 4 RMS(Cart)= 0.00000116 RMS(Int)= 0.00150344 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00150344 Iteration 1 RMS(Cart)= 0.00064148 RMS(Int)= 0.00010510 Iteration 2 RMS(Cart)= 0.00006326 RMS(Int)= 0.00010983 Iteration 3 RMS(Cart)= 0.00000684 RMS(Int)= 0.00011089 Iteration 4 RMS(Cart)= 0.00000079 RMS(Int)= 0.00011102 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05491 -0.00401 -0.00043 -0.00859 -0.00902 2.04589 R2 2.53850 0.01907 0.00000 0.00000 0.00000 2.53850 R3 2.85900 -0.01177 -0.02454 0.05337 0.02895 2.88795 R4 4.15740 0.03811 0.00000 0.00000 0.00000 4.15740 R5 2.02597 0.00326 0.00028 0.00367 0.00395 2.02992 R6 2.77263 -0.03009 0.00000 0.00000 0.00000 2.77263 R7 2.03235 0.00139 0.00022 0.00076 0.00098 2.03332 R8 2.53850 0.02017 0.00000 0.00000 0.00000 2.53850 R9 2.04264 -0.00199 -0.00005 -0.00560 -0.00564 2.03700 R10 2.93017 -0.01838 -0.00385 -0.01115 -0.01377 2.91640 R11 4.15723 0.03488 0.00000 0.00000 0.00000 4.15723 R12 2.06332 -0.00082 0.00077 -0.00538 -0.00461 2.05870 R13 2.05120 0.00076 0.00129 -0.00487 -0.00358 2.04762 R14 2.89050 -0.00523 -0.00971 0.00549 -0.00554 2.88497 R15 2.28479 -0.03706 0.06002 -0.25803 -0.19970 2.08510 R16 2.03093 0.00554 0.00362 -0.00295 0.00067 2.03159 R17 2.42287 0.09987 -0.05876 0.29451 0.23376 2.65663 R18 2.04048 -0.01911 -0.00747 -0.02313 -0.03060 2.00988 R19 2.51355 0.01839 0.00000 0.00000 0.00000 2.51355 R20 2.69637 0.00957 0.01899 -0.04164 -0.02148 2.67489 R21 2.04023 -0.01081 -0.01916 0.03607 0.01691 2.05714 R22 2.61932 0.00872 0.00787 -0.01002 -0.00295 2.61637 R23 2.74137 -0.00946 0.03121 -0.11470 -0.08287 2.65851 R24 2.54202 0.04673 0.00496 0.04503 0.04975 2.59177 R25 2.03385 0.00287 -0.00094 0.00739 0.00645 2.04030 R26 2.04111 0.00287 -0.00028 0.00478 0.00450 2.04561 A1 2.02265 0.00751 -0.00556 0.04715 0.04171 2.06437 A2 2.00996 0.00262 -0.00365 0.01794 0.01376 2.02371 A3 2.19346 -0.00821 0.01941 -0.05914 -0.03784 2.15561 A4 2.10437 0.00155 0.00776 -0.00739 0.00015 2.10452 A5 2.05384 0.00010 -0.00907 0.00855 -0.00095 2.05289 A6 2.11046 -0.00230 0.00295 -0.01002 -0.00731 2.10315 A7 2.09940 -0.00432 0.00265 -0.01932 -0.01766 2.08175 A8 2.01870 0.00435 0.00017 0.03351 0.03398 2.05268 A9 2.09946 0.00256 0.00438 -0.00087 0.00306 2.10252 A10 2.08889 0.00063 -0.00615 0.01523 0.00977 2.09865 A11 2.03298 0.00277 0.02620 -0.04104 -0.01334 2.01965 A12 2.03143 -0.00196 -0.00338 0.00587 0.00270 2.03413 A13 1.80724 0.01414 0.01402 0.03119 0.04639 1.85362 A14 1.92088 -0.00519 0.00071 -0.02990 -0.02938 1.89150 A15 1.93042 -0.00646 -0.01069 -0.00565 -0.01765 1.91277 A16 1.83890 0.00009 -0.00126 0.00764 0.00658 1.84548 A17 2.02339 -0.00764 0.00204 -0.01073 -0.00823 2.01516 A18 1.93652 0.00547 -0.00364 0.00712 0.00310 1.93962 A19 1.91680 0.01115 0.00645 0.01984 0.02678 1.94358 A20 1.64061 -0.01572 -0.00120 -0.05040 -0.04926 1.59135 A21 1.97947 0.00835 0.00480 -0.02033 -0.01687 1.96260 A22 1.85742 -0.00211 -0.01198 -0.00786 -0.02524 1.83218 A23 2.11658 -0.01949 -0.01217 -0.00343 -0.01384 2.10274 A24 1.88690 0.01862 0.01599 0.05380 0.07251 1.95942 A25 2.84840 0.02543 -0.01770 0.02975 0.01556 2.86397 A26 2.41981 -0.01391 -0.00214 -0.04821 -0.05025 2.36956 A27 1.98861 -0.00847 0.00456 -0.02596 -0.02300 1.96561 A28 1.82580 0.02279 0.00359 0.05376 0.05939 1.88519 A29 2.24832 0.00641 0.01866 -0.04743 -0.02821 2.22011 A30 1.93950 -0.02580 -0.00062 -0.04868 -0.04905 1.89045 A31 1.86732 0.02192 0.00734 0.05021 0.05894 1.92626 A32 1.36601 0.04507 0.03850 0.03595 0.07247 1.43848 A33 1.65217 -0.03373 -0.05984 0.13428 0.07557 1.72774 A34 1.87039 0.00030 0.00016 -0.02369 -0.02654 1.84385 A35 1.87603 0.01491 0.01633 -0.01711 -0.00172 1.87431 A36 1.84661 -0.00822 -0.01402 0.04207 0.02894 1.87555 A37 1.88376 0.01064 0.00233 0.01745 0.01988 1.90363 A38 1.80121 0.00576 0.00592 0.01806 0.02323 1.82444 A39 1.98359 -0.00865 0.00457 -0.04170 -0.03747 1.94612 A40 1.96291 0.00666 0.00179 -0.00303 -0.00273 1.96019 A41 1.96982 -0.00458 -0.00148 -0.02012 -0.02213 1.94768 D1 0.09355 -0.00049 -0.01409 -0.00491 -0.01946 0.07409 D2 3.05458 -0.00480 -0.00258 -0.06053 -0.06469 2.98989 D3 2.85943 0.00647 0.02514 0.02005 0.04553 2.90496 D4 -0.46273 0.00216 0.03665 -0.03557 0.00031 -0.46242 D5 2.95942 0.00121 -0.01504 0.01576 0.00248 2.96190 D6 -1.42040 -0.00523 -0.02729 -0.00924 -0.04048 -1.46089 D7 0.52927 0.00989 -0.00862 0.02095 0.01250 0.54176 D8 0.19116 -0.00665 -0.05377 -0.01468 -0.06674 0.12442 D9 2.09452 -0.01309 -0.06602 -0.03968 -0.10971 1.98481 D10 -2.23899 0.00203 -0.04735 -0.00949 -0.05672 -2.29572 D11 -2.79626 0.00106 -0.00402 0.01032 0.00736 -2.78890 D12 -0.03472 0.00888 0.01917 0.04752 0.06718 0.03245 D13 0.16410 -0.00284 0.00795 -0.04521 -0.03702 0.12708 D14 2.92564 0.00498 0.03114 -0.00801 0.02280 2.94844 D15 -2.94212 -0.00426 -0.00929 -0.03969 -0.04872 -2.99084 D16 0.74354 -0.00642 -0.04592 -0.00276 -0.04762 0.69592 D17 -0.18059 0.00196 0.01357 -0.00679 0.00713 -0.17346 D18 -2.77812 -0.00020 -0.02305 0.03014 0.00823 -2.76990 D19 1.20225 0.00157 0.03305 -0.03253 0.00021 1.20246 D20 -3.12245 0.00652 0.03906 -0.02069 0.01768 -3.10476 D21 -0.97644 0.00551 0.02800 -0.03599 -0.00895 -0.98539 D22 -1.41342 -0.00127 -0.00141 -0.00044 -0.00123 -1.41464 D23 0.54507 0.00368 0.00460 0.01140 0.01625 0.56132 D24 2.69107 0.00267 -0.00646 -0.00391 -0.01038 2.68069 D25 0.46907 0.00364 0.01632 0.05618 0.07357 0.54264 D26 -1.28633 0.01811 0.02056 0.10889 0.13038 -1.15595 D27 2.83388 0.00893 0.01816 0.04366 0.06327 2.89715 D28 -1.58094 -0.00479 0.00474 0.02704 0.03200 -1.54894 D29 2.94684 0.00968 0.00898 0.07975 0.08881 3.03565 D30 0.78386 0.00050 0.00658 0.01452 0.02170 0.80556 D31 2.60596 -0.00367 0.00778 0.01909 0.02682 2.63279 D32 0.85056 0.01080 0.01202 0.07181 0.08363 0.93419 D33 -1.31242 0.00162 0.00963 0.00657 0.01653 -1.29589 D34 0.24895 0.03065 0.05265 -0.04533 0.00344 0.25239 D35 2.20418 0.03663 0.05682 -0.04327 0.01161 2.21579 D36 -1.77967 0.02346 0.04379 -0.01614 0.02658 -1.75309 D37 -0.94379 0.05885 0.00051 0.05471 0.05858 -0.88520 D38 -2.80411 0.05101 -0.00650 0.10391 0.09090 -2.71321 D39 0.08873 0.00021 0.00660 -0.04201 -0.03383 0.05490 D40 2.45318 0.01038 0.05065 -0.08768 -0.03581 2.41737 D41 -2.67864 -0.00245 -0.01986 0.03057 0.01026 -2.66838 D42 -0.31419 0.00772 0.02420 -0.01509 0.00828 -0.30591 D43 1.97131 0.02609 0.01093 -0.04605 -0.03166 1.93964 D44 -2.71835 0.00379 -0.04029 0.11274 0.07242 -2.64594 D45 -1.43772 0.02465 0.02859 -0.10854 -0.07626 -1.51398 D46 0.15580 0.00235 -0.02262 0.05025 0.02782 0.18363 D47 0.36414 -0.01501 -0.01278 -0.04109 -0.05177 0.31237 D48 2.89765 -0.00889 0.02666 -0.11064 -0.08342 2.81422 D49 1.43686 0.02888 0.03516 0.01577 0.04850 1.48536 D50 -2.71717 0.01978 0.03402 -0.00059 0.03154 -2.68563 D51 -0.62814 0.02228 0.03649 -0.00655 0.02756 -0.60058 D52 0.05555 -0.00823 0.01356 -0.06144 -0.04645 0.00910 D53 2.18471 -0.01733 0.01242 -0.07780 -0.06342 2.12129 D54 -2.00945 -0.01483 0.01489 -0.08376 -0.06739 -2.07684 D55 -0.23961 0.00868 -0.00085 0.04983 0.04924 -0.19037 D56 -2.30340 0.00580 0.00291 0.02434 0.02776 -2.27563 D57 1.71438 0.01401 -0.00087 0.09327 0.09224 1.80663 Item Value Threshold Converged? Maximum Force 0.095770 0.000450 NO RMS Force 0.017799 0.000300 NO Maximum Displacement 0.549269 0.001800 NO RMS Displacement 0.152137 0.001200 NO Predicted change in Energy=-4.303281D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.186250 -1.186398 0.040423 2 1 0 0.195767 -2.267499 -0.016461 3 6 0 1.360467 -0.545040 0.160336 4 1 0 2.286041 -1.089362 0.130211 5 6 0 1.352237 0.917237 0.040355 6 1 0 2.267661 1.430939 -0.195990 7 6 0 0.165949 1.520161 -0.143233 8 1 0 0.121581 2.571926 -0.375102 9 6 0 -1.011658 0.942919 0.670271 10 1 0 -0.811944 1.190929 1.712115 11 1 0 -1.909687 1.488269 0.405272 12 6 0 -1.162191 -0.545773 0.367249 13 1 0 -1.466534 -0.591721 -0.692337 14 1 0 -1.772516 -1.170799 0.993850 15 6 0 -0.178612 -0.543539 -2.031680 16 1 0 0.459554 -1.379143 -2.192064 17 6 0 -0.084772 0.772906 -2.197096 18 1 0 0.752208 1.325019 -2.620967 19 8 0 -1.550181 -0.891993 -2.063174 20 8 0 -1.280487 1.231625 -2.723170 21 6 0 -2.224964 0.262423 -2.500364 22 1 0 -2.774014 0.030447 -3.400606 23 1 0 -2.888311 0.515198 -1.683137 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082638 0.000000 3 C 1.343319 2.086780 0.000000 4 H 2.103949 2.403907 1.074189 0.000000 5 C 2.405162 3.388686 1.467214 2.215063 0.000000 6 H 3.352404 4.243044 2.203284 2.541390 1.075988 7 C 2.712859 3.789898 2.405012 3.373303 1.343318 8 H 3.781778 4.853263 3.396617 4.283137 2.103596 9 C 2.523030 3.498036 2.846231 3.911093 2.446518 10 H 3.072886 3.995519 3.184489 4.159286 2.748339 11 H 3.417588 4.326267 3.858529 4.931934 3.331575 12 C 1.528237 2.226122 2.531130 3.498855 2.927389 13 H 1.903227 2.455256 2.953162 3.873765 3.280132 14 H 2.178539 2.469335 3.301803 4.150228 3.877258 15 C 2.200000 2.678302 2.678376 3.323584 2.961536 16 H 2.257397 2.364743 2.653518 2.968668 3.324747 17 C 2.986439 3.752058 3.063199 3.808564 2.663084 18 H 3.702771 4.472053 3.406280 3.968735 2.758434 19 O 2.743535 3.021487 3.679163 4.423403 4.015243 20 O 3.954187 4.663632 4.294855 5.123367 3.829771 21 C 3.790598 4.293043 4.537250 5.394109 4.436260 22 H 4.699420 5.054957 5.486841 6.270949 5.445416 23 H 3.913951 4.475795 4.751274 5.712859 4.595030 6 7 8 9 10 6 H 0.000000 7 C 2.104267 0.000000 8 H 2.437128 1.077934 0.000000 9 C 3.426734 1.543293 2.242922 0.000000 10 H 3.630763 2.122966 2.671161 1.089419 0.000000 11 H 4.220787 2.147123 2.430915 1.083553 1.732423 12 C 3.998564 2.508512 3.452420 1.526659 2.224291 13 H 4.275714 2.725172 3.554070 2.102078 3.063939 14 H 4.950534 3.505976 4.412440 2.269672 2.648841 15 C 3.640408 2.818477 3.541256 3.194379 4.174385 16 H 3.892316 3.562286 4.361941 3.968551 4.844026 17 C 3.157748 2.199910 2.568797 3.018247 3.998182 18 H 2.861525 2.553615 2.645067 3.753594 4.608704 19 O 4.843377 3.528422 4.200370 3.335960 4.374513 20 O 4.360701 2.971785 3.045591 3.416293 4.460151 21 C 5.182590 3.585308 3.918777 3.462385 4.539133 22 H 6.135913 4.633908 4.898699 4.528856 5.597888 23 H 5.443733 3.565074 3.873052 3.040279 4.036787 11 12 13 14 15 11 H 0.000000 12 C 2.167377 0.000000 13 H 2.393218 1.103385 0.000000 14 H 2.726881 1.075073 1.808918 0.000000 15 C 3.614360 2.592738 1.858737 3.476754 0.000000 16 H 4.536685 3.142395 2.564961 3.895586 1.063585 17 C 3.257972 3.078248 2.456781 4.099830 1.330112 18 H 4.033666 4.011761 3.509462 5.066581 2.169146 19 O 3.447915 2.485429 1.405828 3.077753 1.415490 20 O 3.201392 3.567047 2.735596 4.453086 2.200794 21 C 3.169356 3.163206 2.138630 3.803731 2.248732 22 H 4.166175 4.138445 3.071045 4.664465 2.989905 23 H 2.503203 2.882573 2.056308 3.354675 2.929996 16 17 18 19 20 16 H 0.000000 17 C 2.219828 0.000000 18 H 2.753561 1.088591 0.000000 19 O 2.071946 2.221992 3.244576 0.000000 20 O 3.182126 1.384525 2.037405 2.240108 0.000000 21 C 3.161712 2.221032 3.163417 1.406821 1.371506 22 H 3.728737 3.038372 3.836404 2.034057 2.032823 23 H 3.880172 2.861887 3.845610 1.978689 2.044513 21 22 23 21 C 0.000000 22 H 1.079678 0.000000 23 H 1.082490 1.788224 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 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 1.239574 -1.273218 -0.375456 2 1 0 1.237886 -2.257046 -0.827324 3 6 0 2.051377 -0.336486 -0.893156 4 1 0 2.629995 -0.541434 -1.774677 5 6 0 1.903895 1.038226 -0.402105 6 1 0 2.280568 1.852421 -0.996204 7 6 0 0.993190 1.261369 0.559834 8 1 0 0.749991 2.269489 0.853926 9 6 0 0.900861 0.181166 1.658192 10 1 0 1.826286 0.248202 2.229094 11 1 0 0.110739 0.459500 2.345450 12 6 0 0.621125 -1.176588 1.018709 13 1 0 -0.390839 -1.086015 0.588381 14 1 0 0.743194 -2.081859 1.585600 15 6 0 -0.618861 -0.346394 -1.101551 16 1 0 -0.312665 -0.882936 -1.967334 17 6 0 -0.732300 0.935518 -0.765349 18 1 0 -0.551792 1.801011 -1.400463 19 8 0 -1.496416 -1.093709 -0.279948 20 8 0 -1.909654 1.096413 -0.054814 21 6 0 -2.299800 -0.144966 0.378539 22 1 0 -3.336249 -0.337829 0.145551 23 1 0 -2.092926 -0.296892 1.430159 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9553620 1.1090852 1.0391663 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 670.2719020459 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 1.05D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method2\diene+dioxole_opt631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.994780 -0.096981 -0.025770 -0.018547 Ang= -11.71 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=329172976. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -497.280940068 A.U. after 15 cycles NFock= 15 Conv=0.78D-08 -V/T= 1.9999 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 -0.016712067 -0.007441313 0.037357450 2 1 -0.001760960 0.002523115 -0.003202882 3 6 0.020745363 0.058293925 0.008644097 4 1 0.003036552 0.001555370 -0.002147298 5 6 0.029257890 -0.049974151 0.005472189 6 1 0.002715820 -0.001307510 0.001428681 7 6 -0.016318141 0.010883143 0.022863453 8 1 0.000543119 0.000207520 0.001425183 9 6 0.001001095 0.006484923 -0.005166537 10 1 0.000749686 -0.003969837 0.000160931 11 1 -0.004423964 -0.002461314 0.000794517 12 6 0.026943430 0.008755215 -0.028296245 13 1 -0.039953143 -0.003827067 0.074900606 14 1 -0.002025217 0.003849184 0.008946931 15 6 -0.015402650 -0.063319917 -0.023949904 16 1 0.002176879 0.008151588 -0.008931996 17 6 0.012568434 0.030047112 -0.038922973 18 1 -0.008762442 -0.008604177 0.013454441 19 8 0.029661528 -0.000867146 -0.073475748 20 8 -0.000027745 0.015136741 0.009435775 21 6 -0.016276980 -0.016235448 0.005646669 22 1 -0.002141857 0.004270340 -0.002439591 23 1 -0.005594630 0.007849703 -0.003997749 ------------------------------------------------------------------- Cartesian Forces: Max 0.074900606 RMS 0.022257965 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.064662292 RMS 0.012084242 Search for a local minimum. Step number 9 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -3.91D-02 DEPred=-4.30D-02 R= 9.08D-01 TightC=F SS= 1.41D+00 RLast= 5.49D-01 DXNew= 3.9199D+00 1.6483D+00 Trust test= 9.08D-01 RLast= 5.49D-01 DXMaxT set to 2.33D+00 ITU= 1 0 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00698 0.01387 0.01441 0.01560 0.01575 Eigenvalues --- 0.02040 0.02112 0.02454 0.02670 0.02873 Eigenvalues --- 0.03202 0.03636 0.04720 0.04855 0.05335 Eigenvalues --- 0.06144 0.07345 0.07562 0.08463 0.08972 Eigenvalues --- 0.09228 0.10434 0.10813 0.10962 0.13076 Eigenvalues --- 0.13858 0.14184 0.14564 0.15203 0.15393 Eigenvalues --- 0.15687 0.18662 0.19899 0.21289 0.21710 Eigenvalues --- 0.24069 0.25215 0.28765 0.29450 0.32602 Eigenvalues --- 0.33285 0.33382 0.34044 0.34102 0.34443 Eigenvalues --- 0.35008 0.35057 0.35072 0.35096 0.35921 Eigenvalues --- 0.36971 0.37473 0.39061 0.42209 0.45709 Eigenvalues --- 0.61111 0.919871000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.70100728D-02 EMin= 6.98374307D-03 Quartic linear search produced a step of 0.08671. Iteration 1 RMS(Cart)= 0.05693673 RMS(Int)= 0.00406025 Iteration 2 RMS(Cart)= 0.00497627 RMS(Int)= 0.00081356 Iteration 3 RMS(Cart)= 0.00002510 RMS(Int)= 0.00081300 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00081300 Iteration 1 RMS(Cart)= 0.00009982 RMS(Int)= 0.00001955 Iteration 2 RMS(Cart)= 0.00001153 RMS(Int)= 0.00002055 Iteration 3 RMS(Cart)= 0.00000149 RMS(Int)= 0.00002082 Iteration 4 RMS(Cart)= 0.00000020 RMS(Int)= 0.00002086 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04589 -0.00237 -0.00078 -0.01110 -0.01189 2.03400 R2 2.53850 0.03210 0.00000 0.00000 0.00000 2.53850 R3 2.88795 -0.00433 0.00251 -0.00731 -0.00478 2.88317 R4 4.15740 0.03868 0.00000 0.00000 0.00000 4.15740 R5 2.02992 0.00189 0.00034 0.00681 0.00715 2.03708 R6 2.77263 -0.04804 0.00000 0.00000 0.00000 2.77263 R7 2.03332 0.00137 0.00008 0.00443 0.00452 2.03784 R8 2.53850 0.02538 0.00000 0.00000 0.00000 2.53850 R9 2.03700 -0.00013 -0.00049 -0.00341 -0.00390 2.03310 R10 2.91640 0.00219 -0.00119 -0.00503 -0.00630 2.91010 R11 4.15723 0.02751 0.00000 0.00000 0.00000 4.15723 R12 2.05870 -0.00061 -0.00040 -0.00372 -0.00412 2.05458 R13 2.04762 0.00223 -0.00031 0.00395 0.00364 2.05126 R14 2.88497 -0.00064 -0.00048 -0.01485 -0.01509 2.86987 R15 2.08510 -0.00262 -0.01732 -0.04320 -0.06007 2.02502 R16 2.03159 0.00413 0.00006 0.01340 0.01346 2.04505 R17 2.65663 0.06466 0.02027 0.18710 0.20787 2.86450 R18 2.00988 -0.00375 -0.00265 -0.02081 -0.02346 1.98643 R19 2.51355 0.03353 0.00000 0.00000 0.00000 2.51355 R20 2.67489 -0.01742 -0.00186 -0.01203 -0.01379 2.66110 R21 2.05714 -0.01634 0.00147 -0.05859 -0.05712 2.00002 R22 2.61637 0.00891 -0.00026 0.02460 0.02415 2.64052 R23 2.65851 0.01087 -0.00719 0.01549 0.00838 2.66689 R24 2.59177 0.01397 0.00431 0.05022 0.05435 2.64612 R25 2.04030 0.00221 0.00056 0.00906 0.00962 2.04992 R26 2.04561 0.00224 0.00039 0.00324 0.00363 2.04924 A1 2.06437 -0.00246 0.00362 -0.00402 -0.00060 2.06376 A2 2.02371 -0.00445 0.00119 -0.01448 -0.01322 2.01049 A3 2.15561 0.00679 -0.00328 0.01905 0.01574 2.17135 A4 2.10452 0.00088 0.00001 0.01954 0.01916 2.12368 A5 2.05289 0.00438 -0.00008 -0.00624 -0.00609 2.04680 A6 2.10315 -0.00543 -0.00063 -0.01773 -0.01851 2.08464 A7 2.08175 0.00055 -0.00153 -0.00766 -0.00918 2.07257 A8 2.05268 -0.00508 0.00295 -0.02804 -0.02526 2.02743 A9 2.10252 0.00478 0.00027 0.02993 0.03013 2.13265 A10 2.09865 -0.00311 0.00085 -0.01913 -0.01827 2.08038 A11 2.01965 0.00219 -0.00116 0.02385 0.02272 2.04237 A12 2.03413 -0.00003 0.00023 -0.01370 -0.01347 2.02066 A13 1.85362 -0.00386 0.00402 0.00978 0.01330 1.86692 A14 1.89150 0.00520 -0.00255 0.03863 0.03585 1.92735 A15 1.91277 0.00432 -0.00153 -0.00533 -0.00663 1.90613 A16 1.84548 0.00215 0.00057 0.01116 0.01103 1.85651 A17 2.01516 -0.00168 -0.00071 -0.03774 -0.03871 1.97645 A18 1.93962 -0.00566 0.00027 -0.01053 -0.01042 1.92920 A19 1.94358 -0.01255 0.00232 -0.00869 -0.00683 1.93676 A20 1.59135 0.01131 -0.00427 0.04360 0.03898 1.63033 A21 1.96260 0.00942 -0.00146 0.01999 0.01726 1.97985 A22 1.83218 0.00022 -0.00219 0.00299 0.00166 1.83384 A23 2.10274 -0.00251 -0.00120 -0.05280 -0.05417 2.04857 A24 1.95942 -0.00291 0.00629 0.02133 0.02641 1.98583 A25 2.86397 0.00880 0.00135 -0.09031 -0.08895 2.77502 A26 2.36956 0.00045 -0.00436 -0.04773 -0.05186 2.31770 A27 1.96561 0.01037 -0.00199 0.04088 0.03816 2.00377 A28 1.88519 -0.01033 0.00515 -0.00902 -0.00491 1.88028 A29 2.22011 -0.00092 -0.00245 -0.00704 -0.01010 2.21001 A30 1.89045 0.00108 -0.00425 0.01200 0.00672 1.89717 A31 1.92626 0.00465 0.00511 0.04082 0.04599 1.97225 A32 1.43848 -0.00539 0.00628 0.01493 0.02618 1.46466 A33 1.72774 -0.02240 0.00655 -0.13012 -0.12288 1.60486 A34 1.84385 0.01911 -0.00230 0.05022 0.04784 1.89170 A35 1.87431 -0.00005 -0.00015 0.01966 0.01793 1.89223 A36 1.87555 -0.00909 0.00251 -0.04647 -0.04401 1.83154 A37 1.90363 0.00686 0.00172 0.05376 0.05431 1.95794 A38 1.82444 0.01047 0.00201 0.07979 0.08109 1.90553 A39 1.94612 0.00287 -0.00325 -0.00963 -0.01216 1.93396 A40 1.96019 -0.00601 -0.00024 -0.03395 -0.03347 1.92672 A41 1.94768 -0.00442 -0.00192 -0.03512 -0.04054 1.90714 D1 0.07409 0.00066 -0.00169 0.01132 0.01001 0.08410 D2 2.98989 -0.00085 -0.00561 -0.01290 -0.01808 2.97181 D3 2.90496 -0.00067 0.00395 0.01069 0.01502 2.91998 D4 -0.46242 -0.00218 0.00003 -0.01354 -0.01308 -0.47550 D5 2.96190 -0.00111 0.00022 0.03476 0.03473 2.99663 D6 -1.46089 0.00208 -0.00351 0.05486 0.05170 -1.40919 D7 0.54176 0.00613 0.00108 0.10288 0.10472 0.64648 D8 0.12442 -0.00007 -0.00579 0.03385 0.02799 0.15241 D9 1.98481 0.00312 -0.00951 0.05394 0.04496 2.02978 D10 -2.29572 0.00717 -0.00492 0.10197 0.09798 -2.19774 D11 -2.78890 -0.00182 0.00064 -0.00269 -0.00247 -2.79137 D12 0.03245 -0.00012 0.00582 -0.01651 -0.01071 0.02175 D13 0.12708 -0.00248 -0.00321 -0.02185 -0.02483 0.10225 D14 2.94844 -0.00078 0.00198 -0.03566 -0.03307 2.91537 D15 -2.99084 -0.00299 -0.00422 0.00612 0.00192 -2.98891 D16 0.69592 -0.00126 -0.00413 0.02689 0.02263 0.71855 D17 -0.17346 -0.00211 0.00062 -0.01524 -0.01463 -0.18809 D18 -2.76990 -0.00038 0.00071 0.00553 0.00608 -2.76381 D19 1.20246 -0.00538 0.00002 -0.05431 -0.05443 1.14803 D20 -3.10476 -0.00240 0.00153 -0.01901 -0.01722 -3.12199 D21 -0.98539 -0.00347 -0.00078 -0.01116 -0.01167 -0.99706 D22 -1.41464 -0.00269 -0.00011 -0.03200 -0.03237 -1.44701 D23 0.56132 0.00029 0.00141 0.00330 0.00484 0.56616 D24 2.68069 -0.00079 -0.00090 0.01114 0.01039 2.69109 D25 0.54264 -0.00131 0.00638 -0.03086 -0.02458 0.51807 D26 -1.15595 -0.01005 0.01130 -0.07821 -0.06677 -1.22273 D27 2.89715 -0.00418 0.00549 -0.06910 -0.06313 2.83402 D28 -1.54894 0.00161 0.00277 -0.01378 -0.01129 -1.56023 D29 3.03565 -0.00713 0.00770 -0.06113 -0.05348 2.98216 D30 0.80556 -0.00126 0.00188 -0.05201 -0.04984 0.75573 D31 2.63279 0.00439 0.00233 0.00709 0.00909 2.64188 D32 0.93419 -0.00435 0.00725 -0.04026 -0.03310 0.90109 D33 -1.29589 0.00152 0.00143 -0.03114 -0.02946 -1.32535 D34 0.25239 0.01522 0.00030 -0.06608 -0.06520 0.18719 D35 2.21579 0.00552 0.00101 -0.06175 -0.06010 2.15569 D36 -1.75309 0.00026 0.00230 -0.11273 -0.11040 -1.86349 D37 -0.88520 0.03029 0.00508 0.09710 0.10195 -0.78325 D38 -2.71321 0.00940 0.00788 0.03161 0.04001 -2.67320 D39 0.05490 -0.00287 -0.00293 -0.05125 -0.05356 0.00134 D40 2.41737 0.00572 -0.00310 0.02904 0.02678 2.44415 D41 -2.66838 -0.00614 0.00089 -0.01340 -0.01251 -2.68089 D42 -0.30591 0.00245 0.00072 0.06688 0.06783 -0.23808 D43 1.93964 0.02456 -0.00275 0.16046 0.15778 2.09742 D44 -2.64594 -0.00212 0.00628 0.02374 0.03165 -2.61428 D45 -1.51398 0.02569 -0.00661 0.11169 0.10324 -1.41075 D46 0.18363 -0.00099 0.00241 -0.02503 -0.02289 0.16074 D47 0.31237 -0.00232 -0.00449 -0.07691 -0.08229 0.23008 D48 2.81422 0.00236 -0.00723 -0.03167 -0.03799 2.77623 D49 1.48536 -0.01098 0.00421 -0.03708 -0.03405 1.45131 D50 -2.68563 -0.00897 0.00273 -0.04530 -0.04511 -2.73074 D51 -0.60058 -0.00506 0.00239 -0.01642 -0.01347 -0.61405 D52 0.00910 -0.00190 -0.00403 -0.02471 -0.02805 -0.01895 D53 2.12129 0.00011 -0.00550 -0.03293 -0.03910 2.08219 D54 -2.07684 0.00402 -0.00584 -0.00405 -0.00746 -2.08431 D55 -0.19037 0.00168 0.00427 0.06380 0.06738 -0.12299 D56 -2.27563 -0.00265 0.00241 0.03295 0.03568 -2.23995 D57 1.80663 0.00571 0.00800 0.11428 0.12136 1.92798 Item Value Threshold Converged? Maximum Force 0.060731 0.000450 NO RMS Force 0.009405 0.000300 NO Maximum Displacement 0.269168 0.001800 NO RMS Displacement 0.057866 0.001200 NO Predicted change in Energy=-2.391301D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.182748 -1.145760 0.025098 2 1 0 0.180550 -2.218763 -0.059665 3 6 0 1.363795 -0.521709 0.167209 4 1 0 2.297162 -1.059014 0.120743 5 6 0 1.368020 0.941663 0.061189 6 1 0 2.297387 1.443209 -0.157056 7 6 0 0.175076 1.524088 -0.144156 8 1 0 0.136218 2.575148 -0.370563 9 6 0 -1.021922 0.964808 0.646968 10 1 0 -0.834314 1.175073 1.697053 11 1 0 -1.930871 1.497654 0.385907 12 6 0 -1.169071 -0.517158 0.349497 13 1 0 -1.507135 -0.565238 -0.666237 14 1 0 -1.763907 -1.105758 1.035693 15 6 0 -0.158913 -0.618414 -2.083260 16 1 0 0.490257 -1.406080 -2.334501 17 6 0 -0.051892 0.704347 -2.172977 18 1 0 0.776602 1.246884 -2.546323 19 8 0 -1.528393 -0.942341 -2.134254 20 8 0 -1.279108 1.225791 -2.590707 21 6 0 -2.249113 0.222830 -2.472760 22 1 0 -2.800085 0.108639 -3.400186 23 1 0 -2.941247 0.458833 -1.672011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076349 0.000000 3 C 1.343319 2.081234 0.000000 4 H 2.118352 2.420250 1.077974 0.000000 5 C 2.400730 3.378311 1.467214 2.206708 0.000000 6 H 3.347780 4.230901 2.199465 2.517596 1.078380 7 C 2.675218 3.743809 2.386480 3.353481 1.343318 8 H 3.742174 4.804187 3.374414 4.256547 2.090938 9 C 2.508475 3.475686 2.851587 3.922892 2.460791 10 H 3.035805 3.954002 3.170359 4.157167 2.753326 11 H 3.403705 4.297487 3.870463 4.948042 3.361138 12 C 1.525710 2.210057 2.539421 3.515780 2.940767 13 H 1.915895 2.439335 2.989777 3.916099 3.326623 14 H 2.193712 2.493894 3.298166 4.163124 3.866595 15 C 2.200000 2.602170 2.718934 3.329273 3.060070 16 H 2.393750 2.435416 2.793517 3.068157 3.467232 17 C 2.882617 3.614511 2.997308 3.726748 2.657813 18 H 3.562248 4.306908 3.291804 3.839598 2.691107 19 O 2.762641 2.975510 3.720002 4.442240 4.093733 20 O 3.821480 4.516827 4.200571 5.036070 3.757735 21 C 3.745168 4.205671 4.536175 5.388692 4.474514 22 H 4.712046 5.045797 5.519198 6.304148 5.481619 23 H 3.900545 4.417556 4.783052 5.740972 4.669786 6 7 8 9 10 6 H 0.000000 7 C 2.123891 0.000000 8 H 2.448984 1.075870 0.000000 9 C 3.448642 1.539959 2.229317 0.000000 10 H 3.649269 2.128551 2.679026 1.087238 0.000000 11 H 4.263325 2.171791 2.450734 1.085480 1.739425 12 C 4.014470 2.493413 3.432874 1.518672 2.188976 13 H 4.332149 2.732707 3.556692 2.073881 3.011065 14 H 4.941052 3.473873 4.374598 2.233583 2.550241 15 C 3.740850 2.908950 3.635832 3.271929 4.238340 16 H 4.015648 3.671898 4.453378 4.098408 4.966917 17 C 3.182604 2.199910 2.604607 2.993474 3.976292 18 H 2.839001 2.491803 2.628366 3.675780 4.539432 19 O 4.923084 3.597995 4.272502 3.410121 4.432167 20 O 4.331425 2.861685 2.958539 3.258342 4.311067 21 C 5.246187 3.604492 3.955053 3.433545 4.505082 22 H 6.187341 4.632149 4.887142 4.502704 5.566272 23 H 5.541424 3.630507 3.955168 3.052456 4.037668 11 12 13 14 15 11 H 0.000000 12 C 2.154329 0.000000 13 H 2.354163 1.071595 0.000000 14 H 2.688467 1.082195 1.804068 0.000000 15 C 3.703291 2.636092 1.956652 3.541382 0.000000 16 H 4.657698 3.278323 2.734903 4.065669 1.051171 17 C 3.272275 3.017124 2.449458 4.062393 1.330112 18 H 3.998908 3.909381 3.469000 4.981963 2.137510 19 O 3.530833 2.545371 1.515828 3.182883 1.408192 20 O 3.059237 3.419763 2.638819 4.338425 2.216626 21 C 3.146178 3.111143 2.105970 3.782832 2.286556 22 H 4.125457 4.136659 3.098436 4.714388 3.039521 23 H 2.516950 2.860011 2.029035 3.341518 3.011806 16 17 18 19 20 16 H 0.000000 17 C 2.184929 0.000000 18 H 2.676767 1.058365 0.000000 19 O 2.080889 2.212043 3.205543 0.000000 20 O 3.181672 1.397305 2.056297 2.229639 0.000000 21 C 3.190080 2.269253 3.195160 1.411258 1.400268 22 H 3.775766 3.068138 3.849334 2.079506 2.053449 23 H 3.961315 2.942723 3.899724 2.042821 2.048153 21 22 23 21 C 0.000000 22 H 1.084771 0.000000 23 H 1.084410 1.768940 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 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 1.152769 -1.333936 -0.121216 2 1 0 1.071134 -2.371909 -0.394117 3 6 0 2.034274 -0.569144 -0.786458 4 1 0 2.594897 -0.950113 -1.624667 5 6 0 1.977442 0.878584 -0.555005 6 1 0 2.419610 1.538238 -1.284557 7 6 0 1.057561 1.301609 0.327815 8 1 0 0.875085 2.356898 0.430600 9 6 0 0.878159 0.463293 1.607079 10 1 0 1.803156 0.545390 2.172524 11 1 0 0.098816 0.887846 2.232095 12 6 0 0.534640 -0.965599 1.224159 13 1 0 -0.459152 -0.916213 0.826347 14 1 0 0.664394 -1.728412 1.980747 15 6 0 -0.667986 -0.564548 -1.087081 16 1 0 -0.450983 -1.202994 -1.893466 17 6 0 -0.647927 0.758454 -0.951207 18 1 0 -0.388670 1.465656 -1.694704 19 8 0 -1.597574 -1.076695 -0.161567 20 8 0 -1.752784 1.147362 -0.189301 21 6 0 -2.304995 0.005553 0.404068 22 1 0 -3.370166 -0.053968 0.207609 23 1 0 -2.138875 0.018657 1.475599 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9489831 1.1106774 1.0532401 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 670.0910472129 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 8.84D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method2\diene+dioxole_opt631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995641 0.089941 0.003758 0.024404 Ang= 10.70 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=329172976. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -497.306054672 A.U. after 13 cycles NFock= 13 Conv=0.44D-08 -V/T= 2.0001 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 -0.014636822 -0.016915218 0.028395865 2 1 -0.000836807 -0.002231566 -0.000397065 3 6 0.025154796 0.057620173 0.009902366 4 1 -0.001099399 0.000352483 -0.000767889 5 6 0.024713165 -0.058312826 0.005149885 6 1 -0.000872993 0.000215250 0.001348121 7 6 -0.016081947 0.018322176 0.021958866 8 1 -0.000525778 0.001759515 -0.001614693 9 6 0.003412972 0.003680780 -0.003492298 10 1 0.001225103 -0.000261587 0.000484396 11 1 -0.000155398 -0.000339115 -0.000444706 12 6 0.026770466 0.008615044 -0.013862055 13 1 -0.037979043 -0.007706435 0.047632418 14 1 0.001293682 0.002484168 0.001817460 15 6 -0.027813973 -0.032532098 -0.011160580 16 1 0.006998205 -0.005175164 -0.004988964 17 6 -0.018887315 0.029478430 -0.030093121 18 1 0.004796544 0.004166876 0.000545724 19 8 0.007979009 -0.006901155 -0.054199051 20 8 -0.001654577 0.004937667 0.005514624 21 6 0.013993883 0.001875704 -0.000838955 22 1 0.003980699 -0.001803628 -0.001002991 23 1 0.000225529 -0.001329474 0.000112643 ------------------------------------------------------------------- Cartesian Forces: Max 0.058312826 RMS 0.018197771 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.045772222 RMS 0.009979951 Search for a local minimum. Step number 10 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 DE= -2.51D-02 DEPred=-2.39D-02 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 5.28D-01 DXNew= 3.9199D+00 1.5838D+00 Trust test= 1.05D+00 RLast= 5.28D-01 DXMaxT set to 2.33D+00 ITU= 1 1 0 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00721 0.01418 0.01470 0.01538 0.01589 Eigenvalues --- 0.02063 0.02126 0.02488 0.02678 0.03028 Eigenvalues --- 0.03123 0.03637 0.04790 0.04892 0.05567 Eigenvalues --- 0.06184 0.07134 0.07687 0.08094 0.08610 Eigenvalues --- 0.08969 0.09970 0.10526 0.11047 0.12080 Eigenvalues --- 0.13498 0.13830 0.14407 0.15042 0.15385 Eigenvalues --- 0.15632 0.16158 0.19858 0.21687 0.22861 Eigenvalues --- 0.24570 0.25484 0.28584 0.29659 0.32164 Eigenvalues --- 0.33264 0.33297 0.34073 0.34099 0.34473 Eigenvalues --- 0.34987 0.35057 0.35068 0.35086 0.36553 Eigenvalues --- 0.37046 0.37596 0.39763 0.42261 0.46262 Eigenvalues --- 0.61902 1.007641000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.46320402D-02 EMin= 7.20995677D-03 Quartic linear search produced a step of 0.47800. Iteration 1 RMS(Cart)= 0.06612031 RMS(Int)= 0.01277566 Iteration 2 RMS(Cart)= 0.02194169 RMS(Int)= 0.00171084 Iteration 3 RMS(Cart)= 0.00042971 RMS(Int)= 0.00168651 Iteration 4 RMS(Cart)= 0.00000697 RMS(Int)= 0.00168651 Iteration 5 RMS(Cart)= 0.00000009 RMS(Int)= 0.00168651 Iteration 1 RMS(Cart)= 0.00062429 RMS(Int)= 0.00012383 Iteration 2 RMS(Cart)= 0.00007715 RMS(Int)= 0.00013053 Iteration 3 RMS(Cart)= 0.00001054 RMS(Int)= 0.00013242 Iteration 4 RMS(Cart)= 0.00000148 RMS(Int)= 0.00013270 Iteration 5 RMS(Cart)= 0.00000021 RMS(Int)= 0.00013274 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03400 0.00226 -0.00568 0.00603 0.00035 2.03435 R2 2.53850 0.02856 0.00000 0.00000 0.00000 2.53850 R3 2.88317 0.00207 -0.00228 0.02641 0.02439 2.90756 R4 4.15740 0.03304 0.00000 0.00000 0.00000 4.15740 R5 2.03708 -0.00109 0.00342 -0.00362 -0.00021 2.03687 R6 2.77263 -0.04577 0.00000 0.00000 0.00000 2.77263 R7 2.03784 -0.00093 0.00216 -0.00364 -0.00148 2.03636 R8 2.53850 0.02663 0.00000 0.00000 0.00000 2.53850 R9 2.03310 0.00208 -0.00186 0.00521 0.00334 2.03644 R10 2.91010 -0.00009 -0.00301 -0.00810 -0.01205 2.89805 R11 4.15723 0.02112 0.00000 0.00000 0.00000 4.15723 R12 2.05458 0.00063 -0.00197 -0.00098 -0.00295 2.05164 R13 2.05126 0.00007 0.00174 -0.00137 0.00037 2.05163 R14 2.86987 0.00441 -0.00721 0.01557 0.01007 2.87994 R15 2.02502 0.01110 -0.02872 -0.06047 -0.08654 1.93848 R16 2.04505 -0.00091 0.00643 -0.00488 0.00155 2.04660 R17 2.86450 0.04542 0.09936 0.23755 0.33991 3.20441 R18 1.98643 0.00939 -0.01121 0.02788 0.01667 2.00309 R19 2.51355 0.04227 0.00000 0.00000 0.00000 2.51355 R20 2.66110 -0.01690 -0.00659 -0.03568 -0.04226 2.61883 R21 2.00002 0.00570 -0.02730 0.02024 -0.00706 1.99296 R22 2.64052 -0.00973 0.01154 -0.02259 -0.01222 2.62830 R23 2.66689 -0.00087 0.00401 -0.04705 -0.04249 2.62440 R24 2.64612 -0.00580 0.02598 -0.00550 0.01948 2.66560 R25 2.04992 -0.00097 0.00460 -0.00182 0.00278 2.05270 R26 2.04924 -0.00035 0.00173 0.00255 0.00429 2.05353 A1 2.06376 -0.00068 -0.00029 0.01169 0.01063 2.07439 A2 2.01049 -0.00157 -0.00632 -0.00003 -0.00598 2.00450 A3 2.17135 0.00157 0.00752 -0.02046 -0.01316 2.15819 A4 2.12368 -0.00190 0.00916 -0.00979 -0.00187 2.12181 A5 2.04680 0.00325 -0.00291 0.00692 0.00537 2.05217 A6 2.08464 -0.00151 -0.00885 -0.00406 -0.01361 2.07103 A7 2.07257 -0.00042 -0.00439 -0.00018 -0.00429 2.06828 A8 2.02743 0.00233 -0.01207 0.01100 -0.00172 2.02570 A9 2.13265 -0.00138 0.01440 -0.00021 0.01429 2.14694 A10 2.08038 0.00056 -0.00873 0.01049 0.00192 2.08230 A11 2.04237 -0.00264 0.01086 -0.02241 -0.01181 2.03055 A12 2.02066 0.00154 -0.00644 0.00765 0.00152 2.02218 A13 1.86692 -0.00492 0.00636 -0.01727 -0.01215 1.85477 A14 1.92735 0.00308 0.01714 0.00546 0.02217 1.94952 A15 1.90613 0.00257 -0.00317 0.01450 0.01352 1.91966 A16 1.85651 0.00093 0.00527 0.01230 0.01735 1.87386 A17 1.97645 0.00045 -0.01850 -0.00664 -0.02619 1.95026 A18 1.92920 -0.00213 -0.00498 -0.00856 -0.01413 1.91507 A19 1.93676 -0.00814 -0.00326 -0.01335 -0.01830 1.91846 A20 1.63033 0.01193 0.01863 0.05712 0.07452 1.70485 A21 1.97985 -0.00101 0.00825 -0.01732 -0.01023 1.96962 A22 1.83384 0.00393 0.00079 0.00920 0.01551 1.84935 A23 2.04857 0.00308 -0.02589 -0.00965 -0.03812 2.01045 A24 1.98583 -0.00812 0.01262 -0.01085 -0.00150 1.98432 A25 2.77502 -0.01507 -0.04252 -0.07620 -0.11677 2.65825 A26 2.31770 0.00019 -0.02479 -0.03867 -0.06408 2.25362 A27 2.00377 0.00620 0.01824 -0.01340 0.00066 2.00443 A28 1.88028 -0.00762 -0.00235 0.01334 0.00651 1.88679 A29 2.21001 0.00094 -0.00483 0.00408 -0.00186 2.20815 A30 1.89717 0.00245 0.00321 0.01925 0.02074 1.91792 A31 1.97225 -0.00159 0.02198 -0.00604 0.01697 1.98923 A32 1.46466 -0.01329 0.01251 -0.05851 -0.04046 1.42420 A33 1.60486 0.00286 -0.05873 -0.01059 -0.06623 1.53863 A34 1.89170 -0.00097 0.02287 -0.01749 0.00492 1.89662 A35 1.89223 -0.00909 0.00857 -0.03378 -0.02964 1.86259 A36 1.83154 0.01555 -0.02104 0.04459 0.02243 1.85397 A37 1.95794 -0.00693 0.02596 -0.02209 0.00360 1.96154 A38 1.90553 -0.00360 0.03876 -0.02669 0.01204 1.91757 A39 1.93396 -0.00120 -0.00581 -0.00578 -0.01169 1.92227 A40 1.92672 -0.00685 -0.01600 -0.00575 -0.02055 1.90617 A41 1.90714 0.00306 -0.01938 0.01557 -0.00567 1.90147 D1 0.08410 0.00151 0.00479 0.02315 0.02892 0.11302 D2 2.97181 0.00061 -0.00864 -0.00810 -0.01456 2.95725 D3 2.91998 -0.00147 0.00718 -0.01142 -0.00387 2.91611 D4 -0.47550 -0.00237 -0.00625 -0.04266 -0.04734 -0.52284 D5 2.99663 -0.00312 0.01660 -0.01910 -0.00375 2.99288 D6 -1.40919 0.00467 0.02471 0.01249 0.04083 -1.36836 D7 0.64648 0.00141 0.05005 0.02489 0.07591 0.72239 D8 0.15241 -0.00035 0.01338 0.01254 0.02516 0.17757 D9 2.02978 0.00745 0.02149 0.04412 0.06974 2.09952 D10 -2.19774 0.00419 0.04683 0.05653 0.10482 -2.09292 D11 -2.79137 -0.00026 -0.00118 0.00808 0.00587 -2.78550 D12 0.02175 0.00116 -0.00512 0.04138 0.03571 0.05746 D13 0.10225 -0.00122 -0.01187 -0.02335 -0.03463 0.06762 D14 2.91537 0.00020 -0.01581 0.00994 -0.00480 2.91057 D15 -2.98891 -0.00144 0.00092 -0.02250 -0.02201 -3.01093 D16 0.71855 -0.00093 0.01082 -0.01689 -0.00729 0.71126 D17 -0.18809 0.00026 -0.00699 0.01215 0.00532 -0.18277 D18 -2.76381 0.00078 0.00291 0.01776 0.02004 -2.74377 D19 1.14803 -0.00210 -0.02602 -0.02580 -0.05128 1.09675 D20 -3.12199 -0.00214 -0.00823 -0.01803 -0.02604 3.13516 D21 -0.99706 -0.00115 -0.00558 -0.01572 -0.02006 -1.01712 D22 -1.44701 -0.00134 -0.01547 -0.02174 -0.03739 -1.48441 D23 0.56616 -0.00138 0.00231 -0.01398 -0.01216 0.55400 D24 2.69109 -0.00039 0.00497 -0.01166 -0.00618 2.68491 D25 0.51807 0.00094 -0.01175 0.02174 0.00940 0.52746 D26 -1.22273 -0.01141 -0.03192 -0.04191 -0.07482 -1.29755 D27 2.83402 -0.00612 -0.03017 -0.02810 -0.05818 2.77584 D28 -1.56023 0.00509 -0.00540 0.03781 0.03211 -1.52812 D29 2.98216 -0.00726 -0.02557 -0.02583 -0.05211 2.93005 D30 0.75573 -0.00197 -0.02382 -0.01202 -0.03547 0.72026 D31 2.64188 0.00509 0.00435 0.03254 0.03680 2.67868 D32 0.90109 -0.00726 -0.01582 -0.03110 -0.04742 0.85367 D33 -1.32535 -0.00197 -0.01408 -0.01729 -0.03077 -1.35612 D34 0.18719 -0.00750 -0.03116 -0.09374 -0.12255 0.06464 D35 2.15569 -0.01157 -0.02873 -0.08801 -0.11294 2.04274 D36 -1.86349 -0.01024 -0.05277 -0.10106 -0.15143 -2.01492 D37 -0.78325 -0.00837 0.04873 0.05061 0.10092 -0.68233 D38 -2.67320 -0.00710 0.01912 0.06717 0.08539 -2.58781 D39 0.00134 -0.00326 -0.02560 -0.03909 -0.06309 -0.06175 D40 2.44415 -0.00110 0.01280 -0.01470 0.00145 2.44560 D41 -2.68089 -0.00109 -0.00598 0.06395 0.05890 -2.62199 D42 -0.23808 0.00107 0.03242 0.08835 0.12343 -0.11465 D43 2.09742 0.00111 0.07542 0.06913 0.14469 2.24212 D44 -2.61428 -0.00018 0.01513 0.04032 0.05971 -2.55457 D45 -1.41075 -0.00160 0.04935 -0.02222 0.02257 -1.38818 D46 0.16074 -0.00289 -0.01094 -0.05103 -0.06241 0.09832 D47 0.23008 -0.00184 -0.03933 -0.10419 -0.14317 0.08691 D48 2.77623 0.00083 -0.01816 -0.08073 -0.09599 2.68024 D49 1.45131 -0.01259 -0.01628 -0.07607 -0.08997 1.36133 D50 -2.73074 -0.00807 -0.02156 -0.06714 -0.08785 -2.81859 D51 -0.61405 -0.01121 -0.00644 -0.08031 -0.08428 -0.69833 D52 -0.01895 0.00047 -0.01341 -0.01090 -0.02462 -0.04357 D53 2.08219 0.00500 -0.01869 -0.00196 -0.02250 2.05969 D54 -2.08431 0.00185 -0.00357 -0.01513 -0.01893 -2.10323 D55 -0.12299 -0.00112 0.03221 0.06687 0.09881 -0.02418 D56 -2.23995 -0.00159 0.01706 0.06945 0.08731 -2.15264 D57 1.92798 -0.00006 0.05801 0.05753 0.11504 2.04303 Item Value Threshold Converged? Maximum Force 0.042235 0.000450 NO RMS Force 0.006566 0.000300 NO Maximum Displacement 0.297751 0.001800 NO RMS Displacement 0.069374 0.001200 NO Predicted change in Energy=-1.847470D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.182547 -1.138783 0.018664 2 1 0 0.159398 -2.211650 -0.067029 3 6 0 1.364923 -0.528591 0.203485 4 1 0 2.293684 -1.074210 0.164796 5 6 0 1.401716 0.932966 0.080140 6 1 0 2.349646 1.409405 -0.108671 7 6 0 0.222270 1.536441 -0.141728 8 1 0 0.202534 2.591243 -0.361522 9 6 0 -0.977983 0.994259 0.643962 10 1 0 -0.756570 1.164139 1.693159 11 1 0 -1.888290 1.538786 0.412614 12 6 0 -1.173205 -0.486462 0.340760 13 1 0 -1.574182 -0.530772 -0.602385 14 1 0 -1.739908 -1.037744 1.080935 15 6 0 -0.194546 -0.617362 -2.085123 16 1 0 0.506478 -1.343385 -2.409220 17 6 0 -0.120389 0.709041 -2.151105 18 1 0 0.696972 1.275183 -2.502741 19 8 0 -1.522871 -0.982466 -2.236012 20 8 0 -1.361435 1.235910 -2.492633 21 6 0 -2.265948 0.154068 -2.527245 22 1 0 -2.744169 0.097445 -3.500907 23 1 0 -3.028826 0.301270 -1.767494 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076533 0.000000 3 C 1.343319 2.087860 0.000000 4 H 2.117174 2.429546 1.077866 0.000000 5 C 2.404640 3.384320 1.467214 2.198074 0.000000 6 H 3.347505 4.232135 2.196121 2.499252 1.077597 7 C 2.680322 3.749363 2.385202 3.346673 1.343318 8 H 3.749404 4.812107 3.376943 4.252701 2.093559 9 C 2.507528 3.475198 2.828834 3.900253 2.446349 10 H 2.998220 3.915764 3.095997 4.080460 2.704343 11 H 3.407776 4.299867 3.860204 4.937415 3.361800 12 C 1.538614 2.217746 2.542187 3.520757 2.951765 13 H 1.959969 2.473309 3.047585 3.980488 3.385904 14 H 2.198742 2.510626 3.266364 4.136485 3.841236 15 C 2.200000 2.596100 2.770839 3.385578 3.104824 16 H 2.457929 2.521945 2.868282 3.145175 3.490006 17 C 2.866029 3.598902 3.046634 3.790928 2.710240 18 H 3.528363 4.287153 3.320153 3.896780 2.699083 19 O 2.831334 3.007559 3.807428 4.509811 4.193644 20 O 3.785454 4.481312 4.220846 5.075282 3.787604 21 C 3.761416 4.187074 4.594142 5.435624 4.566936 22 H 4.741446 5.055111 5.567682 6.339569 5.541693 23 H 3.946775 4.401263 4.886559 5.827076 4.841745 6 7 8 9 10 6 H 0.000000 7 C 2.131422 0.000000 8 H 2.463892 1.077639 0.000000 9 C 3.436847 1.533583 2.225977 0.000000 10 H 3.599350 2.112710 2.679220 1.085679 0.000000 11 H 4.271835 2.182146 2.465460 1.085675 1.749556 12 C 4.025764 2.504452 3.443563 1.524001 2.174178 13 H 4.405051 2.777196 3.600238 2.057804 2.968289 14 H 4.912042 3.459982 4.361571 2.213710 2.487983 15 C 3.806187 2.930766 3.663825 3.264813 4.214859 16 H 4.033318 3.676370 4.445981 4.121908 4.971165 17 C 3.280720 2.199910 2.617168 2.937553 3.923036 18 H 2.912202 2.422392 2.561504 3.575770 4.441924 19 O 5.024243 3.711662 4.388864 3.535335 4.542413 20 O 4.414238 2.850473 2.970616 3.169173 4.229878 21 C 5.359952 3.713876 4.089448 3.524391 4.594593 22 H 6.259031 4.706863 4.975724 4.593869 5.662748 23 H 5.736517 3.839061 4.202668 3.240573 4.228926 11 12 13 14 15 11 H 0.000000 12 C 2.148985 0.000000 13 H 2.326362 1.025802 0.000000 14 H 2.665928 1.083016 1.765800 0.000000 15 C 3.708967 2.619126 2.027167 3.548069 0.000000 16 H 4.690903 3.334373 2.873001 4.161832 1.059992 17 C 3.222826 2.957540 2.459510 4.014995 1.330112 18 H 3.905427 3.832290 3.468568 4.912305 2.133291 19 O 3.674978 2.647271 1.695699 3.324499 1.385827 20 O 2.968126 3.321161 2.596048 4.252426 2.227624 21 C 3.271520 3.135255 2.156996 3.836156 2.254170 22 H 4.257422 4.191335 3.188253 4.826020 3.002661 23 H 2.754113 2.916948 2.041020 3.401148 2.996318 16 17 18 19 20 16 H 0.000000 17 C 2.161490 0.000000 18 H 2.627153 1.054629 0.000000 19 O 2.068459 2.198946 3.177393 0.000000 20 O 3.185721 1.390837 2.058806 2.238997 0.000000 21 C 3.153195 2.247866 3.168027 1.388772 1.410576 22 H 3.719473 3.013343 3.771585 2.063428 2.055401 23 H 3.951592 2.961831 3.920544 2.033565 2.044400 21 22 23 21 C 0.000000 22 H 1.086241 0.000000 23 H 1.086680 1.768416 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 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 1.110313 -1.361016 0.091348 2 1 0 0.982229 -2.426159 0.001960 3 6 0 2.048700 -0.755992 -0.655566 4 1 0 2.600683 -1.291493 -1.410779 5 6 0 2.044942 0.710715 -0.693950 6 1 0 2.541689 1.204988 -1.512578 7 6 0 1.134890 1.319184 0.084557 8 1 0 1.003027 2.385901 0.006873 9 6 0 0.922294 0.718687 1.479577 10 1 0 1.868266 0.821396 2.002345 11 1 0 0.177958 1.270815 2.045092 12 6 0 0.499091 -0.740456 1.359672 13 1 0 -0.478108 -0.726015 1.047993 14 1 0 0.664848 -1.342686 2.244413 15 6 0 -0.704197 -0.706296 -0.966430 16 1 0 -0.524813 -1.404801 -1.743280 17 6 0 -0.646244 0.622069 -1.002272 18 1 0 -0.353842 1.215554 -1.823563 19 8 0 -1.701099 -1.069980 -0.075118 20 8 0 -1.690457 1.161464 -0.258565 21 6 0 -2.355120 0.077941 0.352929 22 1 0 -3.406342 0.081550 0.079364 23 1 0 -2.271152 0.170063 1.432437 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9818719 1.0916238 1.0255599 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 668.3600286543 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 8.68D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method2\diene+dioxole_opt631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996897 0.077251 -0.000112 0.015121 Ang= 9.03 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=329172976. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -497.326660940 A.U. after 13 cycles NFock= 13 Conv=0.75D-08 -V/T= 2.0001 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 -0.024268326 -0.016368131 0.022272287 2 1 0.000204660 -0.001987769 -0.000087057 3 6 0.026526153 0.055269771 0.003564494 4 1 -0.001261048 -0.000501972 0.000476810 5 6 0.021227753 -0.058753801 0.005012582 6 1 -0.001075821 0.001043173 0.000438903 7 6 -0.016254525 0.019470803 0.021354470 8 1 -0.000584165 0.000284627 -0.002239687 9 6 -0.000002836 -0.000608585 -0.002783128 10 1 -0.001103314 0.000632043 0.001142732 11 1 0.001519877 0.001291217 -0.000597507 12 6 0.042208294 0.009637619 0.017873027 13 1 -0.044845109 -0.009925110 0.002334486 14 1 0.000922848 0.001428008 0.000485138 15 6 -0.007685338 -0.030844176 -0.018876134 16 1 0.003720372 -0.002384210 0.000508634 17 6 -0.010986084 0.037685804 -0.022065717 18 1 0.006036579 0.004965237 -0.002533923 19 8 0.003197347 -0.014783002 -0.026799725 20 8 -0.000430709 -0.008267697 0.003995335 21 6 -0.001376144 0.016738177 -0.001323606 22 1 0.003606446 -0.002459552 -0.000855295 23 1 0.000703088 -0.001562477 -0.001297119 ------------------------------------------------------------------- Cartesian Forces: Max 0.058753801 RMS 0.016730605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.044008268 RMS 0.009135310 Search for a local minimum. Step number 11 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 11 DE= -2.06D-02 DEPred=-1.85D-02 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 6.52D-01 DXNew= 3.9199D+00 1.9553D+00 Trust test= 1.12D+00 RLast= 6.52D-01 DXMaxT set to 2.33D+00 ITU= 1 1 1 0 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00662 0.01424 0.01437 0.01562 0.01707 Eigenvalues --- 0.02077 0.02190 0.02486 0.02763 0.03087 Eigenvalues --- 0.03162 0.03682 0.04805 0.04959 0.05399 Eigenvalues --- 0.05810 0.06348 0.07448 0.07971 0.08089 Eigenvalues --- 0.09139 0.10153 0.10622 0.11233 0.12489 Eigenvalues --- 0.13417 0.13815 0.14504 0.14912 0.15351 Eigenvalues --- 0.15493 0.15778 0.19857 0.22228 0.23068 Eigenvalues --- 0.24624 0.25882 0.28532 0.29786 0.32657 Eigenvalues --- 0.33259 0.33312 0.34076 0.34106 0.34463 Eigenvalues --- 0.34926 0.35063 0.35072 0.35098 0.36319 Eigenvalues --- 0.37004 0.38422 0.39739 0.42260 0.46383 Eigenvalues --- 0.60144 0.985781000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.20622956D-02 EMin= 6.61620494D-03 Quartic linear search produced a step of 0.70506. Iteration 1 RMS(Cart)= 0.09192397 RMS(Int)= 0.01907607 Iteration 2 RMS(Cart)= 0.02609654 RMS(Int)= 0.00485239 Iteration 3 RMS(Cart)= 0.00157444 RMS(Int)= 0.00477314 Iteration 4 RMS(Cart)= 0.00008940 RMS(Int)= 0.00477311 Iteration 5 RMS(Cart)= 0.00000460 RMS(Int)= 0.00477311 Iteration 6 RMS(Cart)= 0.00000028 RMS(Int)= 0.00477311 Iteration 1 RMS(Cart)= 0.00238554 RMS(Int)= 0.00049897 Iteration 2 RMS(Cart)= 0.00033352 RMS(Int)= 0.00052880 Iteration 3 RMS(Cart)= 0.00005006 RMS(Int)= 0.00053812 Iteration 4 RMS(Cart)= 0.00000762 RMS(Int)= 0.00053965 Iteration 5 RMS(Cart)= 0.00000117 RMS(Int)= 0.00053988 Iteration 6 RMS(Cart)= 0.00000018 RMS(Int)= 0.00053992 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03435 0.00198 0.00025 0.00607 0.00632 2.04067 R2 2.53850 0.02665 0.00000 0.00000 0.00000 2.53850 R3 2.90756 -0.00487 0.01719 -0.03220 -0.01384 2.89372 R4 4.15740 0.02537 0.00000 0.00000 0.00000 4.15740 R5 2.03687 -0.00085 -0.00014 -0.00133 -0.00147 2.03540 R6 2.77263 -0.04356 0.00000 0.00000 0.00000 2.77263 R7 2.03636 -0.00056 -0.00104 -0.00116 -0.00220 2.03416 R8 2.53850 0.02619 0.00000 0.00000 0.00000 2.53850 R9 2.03644 0.00075 0.00236 0.00197 0.00433 2.04077 R10 2.89805 -0.00120 -0.00850 -0.01444 -0.02594 2.87211 R11 4.15723 0.01941 0.00000 0.00000 0.00000 4.15723 R12 2.05164 0.00098 -0.00208 0.00384 0.00176 2.05340 R13 2.05163 -0.00050 0.00026 -0.00098 -0.00072 2.05091 R14 2.87994 0.00029 0.00710 0.01250 0.02591 2.90585 R15 1.93848 0.03923 -0.06101 0.20903 0.15592 2.09440 R16 2.04660 -0.00088 0.00109 0.00134 0.00243 2.04904 R17 3.20441 0.02628 0.23965 0.12276 0.37111 3.57551 R18 2.00309 0.00394 0.01175 -0.00826 0.00350 2.00659 R19 2.51355 0.04401 0.00000 0.00000 0.00000 2.51355 R20 2.61883 0.00443 -0.02980 0.01568 -0.01684 2.60200 R21 1.99296 0.00819 -0.00498 0.01421 0.00924 2.00220 R22 2.62830 -0.00717 -0.00862 -0.00294 -0.01347 2.61483 R23 2.62440 0.01031 -0.02996 0.06228 0.03267 2.65707 R24 2.66560 -0.00488 0.01373 0.00185 0.01206 2.67766 R25 2.05270 -0.00069 0.00196 0.00063 0.00259 2.05529 R26 2.05353 -0.00161 0.00302 -0.00691 -0.00389 2.04964 A1 2.07439 -0.00107 0.00749 -0.00379 0.00142 2.07581 A2 2.00450 -0.00048 -0.00422 -0.00280 -0.00542 1.99908 A3 2.15819 0.00128 -0.00928 0.00466 -0.00537 2.15282 A4 2.12181 -0.00142 -0.00132 -0.00352 -0.00829 2.11353 A5 2.05217 0.00060 0.00379 -0.00422 0.00582 2.05798 A6 2.07103 0.00071 -0.00960 0.00696 -0.00489 2.06613 A7 2.06828 0.00000 -0.00302 0.00394 0.00225 2.07053 A8 2.02570 0.00264 -0.00122 0.00449 0.00118 2.02688 A9 2.14694 -0.00235 0.01008 -0.00717 0.00343 2.15037 A10 2.08230 0.00048 0.00135 0.00547 0.00750 2.08979 A11 2.03055 -0.00048 -0.00833 0.01551 0.00626 2.03681 A12 2.02218 0.00047 0.00107 0.00160 0.00375 2.02592 A13 1.85477 -0.00092 -0.00856 0.00682 -0.00511 1.84966 A14 1.94952 0.00157 0.01563 -0.00393 0.01001 1.95953 A15 1.91966 -0.00246 0.00953 0.00124 0.01831 1.93797 A16 1.87386 -0.00073 0.01223 -0.00334 0.00983 1.88369 A17 1.95026 0.00073 -0.01847 -0.02081 -0.04267 1.90759 A18 1.91507 0.00181 -0.00996 0.01892 0.00760 1.92267 A19 1.91846 -0.00152 -0.01290 0.01226 -0.00595 1.91251 A20 1.70485 0.00448 0.05254 0.03666 0.08332 1.78816 A21 1.96962 -0.00257 -0.00721 -0.00422 -0.00877 1.96085 A22 1.84935 0.00373 0.01094 0.01330 0.04252 1.89186 A23 2.01045 0.00123 -0.02688 -0.03036 -0.06542 1.94503 A24 1.98432 -0.00466 -0.00106 -0.01599 -0.02600 1.95832 A25 2.65825 -0.02061 -0.08233 -0.15906 -0.22767 2.43058 A26 2.25362 0.00069 -0.04518 -0.02295 -0.06851 2.18511 A27 2.00443 0.00397 0.00046 -0.00895 -0.01033 1.99409 A28 1.88679 -0.00551 0.00459 0.03638 0.03122 1.91801 A29 2.20815 0.00239 -0.00131 0.02331 0.02038 2.22852 A30 1.91792 -0.00427 0.01462 -0.01859 -0.00499 1.91292 A31 1.98923 0.00147 0.01197 0.01351 0.02536 2.01458 A32 1.42420 -0.00586 -0.02853 0.00894 -0.01263 1.41158 A33 1.53863 0.00507 -0.04670 -0.11008 -0.14936 1.38928 A34 1.89662 -0.00396 0.00347 -0.03244 -0.02710 1.86952 A35 1.86259 0.00467 -0.02090 0.02668 -0.00210 1.86049 A36 1.85397 0.00906 0.01582 -0.00664 0.00616 1.86013 A37 1.96154 -0.00575 0.00253 -0.02834 -0.02425 1.93729 A38 1.91757 -0.00215 0.00849 0.01400 0.02251 1.94008 A39 1.92227 -0.00072 -0.00824 0.01265 0.00242 1.92469 A40 1.90617 -0.00273 -0.01449 -0.00114 -0.01220 1.89397 A41 1.90147 0.00234 -0.00400 0.00967 0.00544 1.90691 D1 0.11302 0.00025 0.02039 0.00675 0.02957 0.14259 D2 2.95725 -0.00005 -0.01026 0.00500 0.00214 2.95939 D3 2.91611 -0.00082 -0.00273 -0.00070 -0.00315 2.91296 D4 -0.52284 -0.00112 -0.03338 -0.00245 -0.03058 -0.55342 D5 2.99288 -0.00236 -0.00264 0.01329 0.00530 2.99818 D6 -1.36836 0.00326 0.02879 0.04726 0.08932 -1.27903 D7 0.72239 -0.00062 0.05352 0.04774 0.10367 0.82606 D8 0.17757 -0.00121 0.01774 0.02072 0.03551 0.21308 D9 2.09952 0.00442 0.04917 0.05468 0.11954 2.21906 D10 -2.09292 0.00053 0.07391 0.05517 0.13388 -1.95903 D11 -2.78550 0.00055 0.00414 0.00332 0.00398 -2.78152 D12 0.05746 0.00115 0.02518 0.00633 0.02920 0.08666 D13 0.06762 -0.00011 -0.02442 -0.00015 -0.02335 0.04426 D14 2.91057 0.00049 -0.00338 0.00286 0.00187 2.91245 D15 -3.01093 0.00022 -0.01552 0.01769 0.00095 -3.00998 D16 0.71126 -0.00076 -0.00514 -0.02289 -0.03242 0.67884 D17 -0.18277 0.00135 0.00375 0.02306 0.02720 -0.15558 D18 -2.74377 0.00037 0.01413 -0.01752 -0.00617 -2.74994 D19 1.09675 0.00003 -0.03615 0.02490 -0.00860 1.08815 D20 3.13516 -0.00056 -0.01836 0.02287 0.00547 3.14063 D21 -1.01712 0.00109 -0.01415 0.04514 0.03562 -0.98150 D22 -1.48441 -0.00093 -0.02636 -0.01536 -0.04196 -1.52637 D23 0.55400 -0.00153 -0.00857 -0.01739 -0.02789 0.52611 D24 2.68491 0.00012 -0.00436 0.00488 0.00226 2.68717 D25 0.52746 0.00002 0.00663 -0.03627 -0.03169 0.49577 D26 -1.29755 -0.00614 -0.05275 -0.08854 -0.14522 -1.44277 D27 2.77584 -0.00387 -0.04102 -0.05677 -0.09878 2.67707 D28 -1.52812 0.00229 0.02264 -0.03261 -0.01048 -1.53860 D29 2.93005 -0.00387 -0.03674 -0.08488 -0.12401 2.80605 D30 0.72026 -0.00160 -0.02501 -0.05311 -0.07756 0.64269 D31 2.67868 0.00156 0.02595 -0.02770 -0.00097 2.67771 D32 0.85367 -0.00460 -0.03343 -0.07997 -0.11450 0.73917 D33 -1.35612 -0.00233 -0.02170 -0.04820 -0.06805 -1.42418 D34 0.06464 -0.01112 -0.08640 -0.10525 -0.18220 -0.11756 D35 2.04274 -0.01008 -0.07963 -0.07493 -0.13934 1.90340 D36 -2.01492 -0.00886 -0.10677 -0.11515 -0.20948 -2.22440 D37 -0.68233 -0.01115 0.07116 0.05383 0.12777 -0.55456 D38 -2.58781 -0.00679 0.06020 0.06906 0.12348 -2.46433 D39 -0.06175 -0.00001 -0.04448 0.02338 -0.02160 -0.08334 D40 2.44560 -0.00059 0.00102 0.05628 0.05979 2.50539 D41 -2.62199 0.00073 0.04152 0.01353 0.05733 -2.56466 D42 -0.11465 0.00015 0.08703 0.04643 0.13872 0.02407 D43 2.24212 -0.00346 0.10202 0.08477 0.18254 2.42466 D44 -2.55457 0.00061 0.04210 -0.02416 0.02369 -2.53087 D45 -1.38818 -0.00473 0.01591 0.08502 0.08922 -1.29896 D46 0.09832 -0.00067 -0.04400 -0.02391 -0.06963 0.02869 D47 0.08691 -0.00004 -0.10094 -0.05219 -0.15329 -0.06638 D48 2.68024 0.00017 -0.06768 -0.01802 -0.08319 2.59705 D49 1.36133 -0.00434 -0.06343 -0.03246 -0.08583 1.27551 D50 -2.81859 -0.00268 -0.06194 -0.03770 -0.09288 -2.91148 D51 -0.69833 -0.00509 -0.05942 -0.03466 -0.08684 -0.78517 D52 -0.04357 -0.00025 -0.01736 -0.00652 -0.02459 -0.06816 D53 2.05969 0.00142 -0.01587 -0.01176 -0.03164 2.02805 D54 -2.10323 -0.00100 -0.01334 -0.00872 -0.02560 -2.12883 D55 -0.02418 -0.00062 0.06967 0.03470 0.10597 0.08179 D56 -2.15264 0.00119 0.06156 0.06580 0.13012 -2.02252 D57 2.04303 0.00044 0.08111 0.04693 0.12954 2.17257 Item Value Threshold Converged? Maximum Force 0.036846 0.000450 NO RMS Force 0.005680 0.000300 NO Maximum Displacement 0.447793 0.001800 NO RMS Displacement 0.104078 0.001200 NO Predicted change in Energy=-1.842335D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.150887 -1.121407 0.009538 2 1 0 0.091649 -2.196425 -0.073864 3 6 0 1.350775 -0.549796 0.204564 4 1 0 2.257985 -1.127661 0.148360 5 6 0 1.444575 0.909282 0.082049 6 1 0 2.409167 1.350591 -0.101016 7 6 0 0.287342 1.561979 -0.116193 8 1 0 0.299518 2.619216 -0.336088 9 6 0 -0.923676 1.052405 0.647826 10 1 0 -0.687045 1.176998 1.701016 11 1 0 -1.817201 1.630674 0.435505 12 6 0 -1.174130 -0.436432 0.355944 13 1 0 -1.739929 -0.516320 -0.593708 14 1 0 -1.685856 -0.921264 1.179830 15 6 0 -0.201758 -0.613557 -2.101796 16 1 0 0.578302 -1.225340 -2.482238 17 6 0 -0.195921 0.716478 -2.088803 18 1 0 0.590805 1.363612 -2.380110 19 8 0 -1.468996 -1.073828 -2.381374 20 8 0 -1.473927 1.188699 -2.330390 21 6 0 -2.282741 0.054095 -2.587806 22 1 0 -2.658035 0.082423 -3.608222 23 1 0 -3.119949 0.064308 -1.898322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079875 0.000000 3 C 1.343319 2.091485 0.000000 4 H 2.111675 2.425830 1.077087 0.000000 5 C 2.408855 3.391185 1.467214 2.194349 0.000000 6 H 3.350049 4.237093 2.196598 2.495352 1.076432 7 C 2.689794 3.763734 2.386078 3.344785 1.343318 8 H 3.759496 4.827253 3.382319 4.255511 2.099969 9 C 2.507500 3.479457 2.817208 3.889103 2.439099 10 H 2.974204 3.890571 3.061682 4.049123 2.690080 11 H 3.410098 4.306955 3.852773 4.929301 3.359244 12 C 1.531293 2.210092 2.531978 3.507179 2.956955 13 H 2.074903 2.539227 3.192306 4.111900 3.553879 14 H 2.187068 2.521371 3.210960 4.081717 3.788881 15 C 2.200000 2.589222 2.780957 3.373106 3.130277 16 H 2.530302 2.641989 2.876105 3.122647 3.447116 17 C 2.810895 3.553546 3.042245 3.798343 2.727820 18 H 3.475523 4.271041 3.304425 3.921619 2.645292 19 O 2.888381 3.003405 3.861709 4.504758 4.300008 20 O 3.667679 4.359129 4.174602 5.043500 3.796787 21 C 3.748405 4.125830 4.622170 5.431514 4.663942 22 H 4.735761 5.024500 5.568447 6.304242 5.579714 23 H 3.967898 4.330580 4.978617 5.876383 5.046854 6 7 8 9 10 6 H 0.000000 7 C 2.132383 0.000000 8 H 2.472911 1.079931 0.000000 9 C 3.428925 1.519854 2.217924 0.000000 10 H 3.586640 2.097591 2.683858 1.086612 0.000000 11 H 4.269483 2.176738 2.460298 1.085293 1.756301 12 C 4.030172 2.520409 3.462302 1.537712 2.156299 13 H 4.576364 2.942308 3.749306 2.160688 3.040008 14 H 4.855009 3.426322 4.332980 2.181586 2.381588 15 C 3.831179 2.985766 3.717503 3.294999 4.231190 16 H 3.956982 3.667693 4.411835 4.152272 4.987177 17 C 3.337646 2.199910 2.633986 2.851598 3.849157 18 H 2.915627 2.292763 2.416489 3.399838 4.280574 19 O 5.110576 3.894001 4.577052 3.740894 4.726898 20 O 4.480484 2.853783 3.027990 3.031686 4.107499 21 C 5.466171 3.871422 4.279970 3.648697 4.711809 22 H 6.291684 4.801937 5.088153 4.697106 5.768093 23 H 5.954491 4.126577 4.545424 3.504685 4.484677 11 12 13 14 15 11 H 0.000000 12 C 2.166287 0.000000 13 H 2.382191 1.108310 0.000000 14 H 2.661515 1.084303 1.819984 0.000000 15 C 3.752882 2.649031 2.156329 3.614734 0.000000 16 H 4.733759 3.427633 3.073020 4.316204 1.061842 17 C 3.136309 2.874523 2.477713 3.947919 1.330112 18 H 3.714499 3.720369 3.486789 4.803854 2.148211 19 O 3.920508 2.825974 1.892080 3.571061 1.376919 20 O 2.821941 3.153937 2.448246 4.101037 2.217836 21 C 3.441328 3.183599 2.143931 3.937344 2.238851 22 H 4.410874 4.264481 3.207601 4.987781 2.964288 23 H 3.097968 3.019713 1.985850 3.535957 3.002789 16 17 18 19 20 16 H 0.000000 17 C 2.127174 0.000000 18 H 2.590995 1.059518 0.000000 19 O 2.055373 2.216194 3.191221 0.000000 20 O 3.172111 1.383711 2.072724 2.263106 0.000000 21 C 3.135867 2.245567 3.164686 1.406060 1.416958 22 H 3.667692 2.961869 3.701981 2.062980 2.063689 23 H 3.959951 3.001924 3.961061 2.062604 2.039688 21 22 23 21 C 0.000000 22 H 1.087610 0.000000 23 H 1.084624 1.771284 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 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 1.008649 -1.335634 0.401418 2 1 0 0.799517 -2.381785 0.568636 3 6 0 1.994642 -0.997292 -0.445841 4 1 0 2.485719 -1.739381 -1.052689 5 6 0 2.110023 0.411867 -0.837856 6 1 0 2.645355 0.654205 -1.739741 7 6 0 1.272213 1.266287 -0.227493 8 1 0 1.220883 2.293458 -0.556941 9 6 0 1.006158 1.024206 1.249182 10 1 0 1.964627 1.137781 1.748346 11 1 0 0.322175 1.754760 1.669087 12 6 0 0.474165 -0.398607 1.488231 13 1 0 -0.616526 -0.401867 1.291422 14 1 0 0.711372 -0.747894 2.486953 15 6 0 -0.757467 -0.843357 -0.814516 16 1 0 -0.596412 -1.605686 -1.535920 17 6 0 -0.610492 0.460716 -1.031286 18 1 0 -0.251815 0.935177 -1.908108 19 8 0 -1.839751 -1.062548 0.007994 20 8 0 -1.577704 1.159654 -0.330828 21 6 0 -2.412178 0.192172 0.281872 22 1 0 -3.421047 0.256230 -0.119348 23 1 0 -2.438493 0.386012 1.348710 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0051361 1.0758906 1.0008760 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 665.8622015822 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 8.67D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method2\diene+dioxole_opt631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.994321 0.103220 0.000676 0.025892 Ang= 12.22 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=329172976. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -497.340582631 A.U. after 14 cycles NFock= 14 Conv=0.64D-08 -V/T= 2.0005 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 -0.026546660 -0.020795660 0.018223184 2 1 0.000780090 0.000445577 -0.000304089 3 6 0.028238386 0.052155399 0.001069618 4 1 -0.000782508 -0.000808436 0.001359680 5 6 0.015680095 -0.057108951 0.005764363 6 1 -0.000437932 0.001262855 -0.000191276 7 6 -0.012736135 0.018440931 0.021082260 8 1 -0.000186257 -0.001419170 -0.002139880 9 6 -0.004820694 -0.007429078 -0.001307623 10 1 -0.002508297 0.001732773 0.000743654 11 1 0.002218292 0.000630657 -0.000607516 12 6 0.007954535 0.009882921 -0.028675518 13 1 -0.005242048 -0.005411435 0.047475367 14 1 0.000349559 -0.001503773 -0.002218079 15 6 0.007936681 -0.026677537 -0.024885601 16 1 0.004004963 -0.005513212 0.004983337 17 6 -0.007885199 0.042032431 -0.020961064 18 1 -0.000338119 -0.000033593 -0.006743098 19 8 -0.006795831 0.004335453 -0.005345650 20 8 -0.005174759 -0.011577552 -0.002842976 21 6 0.001664698 0.012018025 -0.003398858 22 1 0.003245243 -0.001398851 0.000189048 23 1 0.001381899 -0.003259776 -0.001269285 ------------------------------------------------------------------- Cartesian Forces: Max 0.057108951 RMS 0.015747831 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.045136021 RMS 0.009370631 Search for a local minimum. Step number 12 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 12 DE= -1.39D-02 DEPred=-1.84D-02 R= 7.56D-01 TightC=F SS= 1.41D+00 RLast= 8.37D-01 DXNew= 3.9199D+00 2.5100D+00 Trust test= 7.56D-01 RLast= 8.37D-01 DXMaxT set to 2.51D+00 ITU= 1 1 1 1 0 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00679 0.01319 0.01462 0.01589 0.01917 Eigenvalues --- 0.02078 0.02219 0.02488 0.02840 0.03062 Eigenvalues --- 0.03292 0.03784 0.04830 0.05116 0.05385 Eigenvalues --- 0.05880 0.06298 0.07313 0.07953 0.08028 Eigenvalues --- 0.09202 0.09930 0.10770 0.11008 0.12144 Eigenvalues --- 0.13115 0.13982 0.14469 0.14838 0.15347 Eigenvalues --- 0.15556 0.16811 0.19912 0.22363 0.24078 Eigenvalues --- 0.24750 0.26963 0.29659 0.29712 0.33245 Eigenvalues --- 0.33329 0.33906 0.34073 0.34105 0.34466 Eigenvalues --- 0.35035 0.35062 0.35074 0.35097 0.36808 Eigenvalues --- 0.37766 0.39160 0.40377 0.43247 0.46662 Eigenvalues --- 0.60635 0.970031000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.27420941D-02 EMin= 6.78577636D-03 Quartic linear search produced a step of 0.00818. Iteration 1 RMS(Cart)= 0.05623662 RMS(Int)= 0.00313896 Iteration 2 RMS(Cart)= 0.00544743 RMS(Int)= 0.00084768 Iteration 3 RMS(Cart)= 0.00004451 RMS(Int)= 0.00084761 Iteration 4 RMS(Cart)= 0.00000035 RMS(Int)= 0.00084761 Iteration 1 RMS(Cart)= 0.00053186 RMS(Int)= 0.00010859 Iteration 2 RMS(Cart)= 0.00007521 RMS(Int)= 0.00011517 Iteration 3 RMS(Cart)= 0.00001113 RMS(Int)= 0.00011722 Iteration 4 RMS(Cart)= 0.00000168 RMS(Int)= 0.00011756 Iteration 5 RMS(Cart)= 0.00000026 RMS(Int)= 0.00011761 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04067 -0.00046 0.00005 0.00100 0.00105 2.04172 R2 2.53850 0.02463 0.00000 0.00000 0.00000 2.53850 R3 2.89372 -0.00392 -0.00011 -0.00788 -0.00774 2.88599 R4 4.15740 0.02144 0.00000 0.00000 0.00000 4.15740 R5 2.03540 -0.00030 -0.00001 -0.00162 -0.00163 2.03377 R6 2.77263 -0.04272 0.00000 0.00000 0.00000 2.77263 R7 2.03416 0.00016 -0.00002 -0.00052 -0.00054 2.03362 R8 2.53850 0.02445 0.00000 0.00000 0.00000 2.53850 R9 2.04077 -0.00096 0.00004 -0.00168 -0.00165 2.03913 R10 2.87211 -0.00032 -0.00021 0.00303 0.00237 2.87448 R11 4.15723 0.02051 0.00000 0.00000 0.00000 4.15723 R12 2.05340 0.00037 0.00001 -0.00024 -0.00022 2.05318 R13 2.05091 -0.00137 -0.00001 -0.00318 -0.00319 2.04772 R14 2.90585 -0.00926 0.00021 -0.01896 -0.01755 2.88830 R15 2.09440 -0.02333 0.00127 -0.07816 -0.07627 2.01813 R16 2.04904 -0.00118 0.00002 -0.00402 -0.00400 2.04504 R17 3.57551 0.01720 0.00303 0.21835 0.22205 3.79756 R18 2.00659 0.00433 0.00003 0.01286 0.01288 2.01947 R19 2.51355 0.04514 0.00000 0.00000 0.00000 2.51355 R20 2.60200 0.01313 -0.00014 0.01778 0.01707 2.61907 R21 2.00220 0.00158 0.00008 0.01562 0.01569 2.01789 R22 2.61483 -0.00299 -0.00011 -0.00759 -0.00770 2.60713 R23 2.65707 0.00173 0.00027 -0.01807 -0.01813 2.63894 R24 2.67766 -0.01002 0.00010 -0.02298 -0.02356 2.65410 R25 2.05529 -0.00133 0.00002 -0.00229 -0.00227 2.05302 R26 2.04964 -0.00190 -0.00003 -0.00048 -0.00052 2.04913 A1 2.07581 -0.00088 0.00001 0.00325 0.00280 2.07861 A2 1.99908 0.00058 -0.00004 0.00562 0.00593 2.00501 A3 2.15282 0.00010 -0.00004 -0.01360 -0.01381 2.13901 A4 2.11353 -0.00014 -0.00007 -0.00678 -0.00743 2.10610 A5 2.05798 -0.00210 0.00005 -0.00076 0.00049 2.05848 A6 2.06613 0.00207 -0.00004 0.00531 0.00493 2.07106 A7 2.07053 -0.00045 0.00002 0.00671 0.00701 2.07754 A8 2.02688 0.00288 0.00001 0.00426 0.00369 2.03058 A9 2.15037 -0.00241 0.00003 -0.00513 -0.00500 2.14537 A10 2.08979 -0.00054 0.00006 0.00895 0.00887 2.09867 A11 2.03681 0.00145 0.00005 0.00585 0.00553 2.04234 A12 2.02592 -0.00041 0.00003 0.00540 0.00536 2.03128 A13 1.84966 0.00041 -0.00004 -0.00063 -0.00122 1.84845 A14 1.95953 0.00271 0.00008 -0.00132 -0.00157 1.95796 A15 1.93797 -0.00641 0.00015 0.00144 0.00294 1.94091 A16 1.88369 -0.00172 0.00008 -0.00512 -0.00485 1.87884 A17 1.90759 0.00232 -0.00035 -0.00147 -0.00241 1.90519 A18 1.92267 0.00275 0.00006 0.00652 0.00641 1.92909 A19 1.91251 0.00341 -0.00005 0.01683 0.01571 1.92822 A20 1.78816 0.00096 0.00068 0.03380 0.03192 1.82008 A21 1.96085 -0.00503 -0.00007 -0.01994 -0.01845 1.94241 A22 1.89186 0.00449 0.00035 0.02038 0.02376 1.91562 A23 1.94503 0.00174 -0.00053 -0.00138 -0.00315 1.94188 A24 1.95832 -0.00525 -0.00021 -0.04522 -0.04652 1.91180 A25 2.43058 -0.01146 -0.00186 -0.08403 -0.08561 2.34496 A26 2.18511 0.00346 -0.00056 0.00343 0.00285 2.18795 A27 1.99409 0.00663 -0.00008 0.01916 0.01972 2.01382 A28 1.91801 -0.01334 0.00026 -0.01555 -0.01659 1.90142 A29 2.22852 0.00045 0.00017 -0.01025 -0.01036 2.21817 A30 1.91292 -0.00289 -0.00004 -0.00425 -0.00371 1.90921 A31 2.01458 0.00006 0.00021 -0.00013 -0.00048 2.01411 A32 1.41158 0.00557 -0.00010 0.00904 0.00927 1.42084 A33 1.38928 0.01789 -0.00122 0.03286 0.03302 1.42229 A34 1.86952 0.00107 -0.00022 0.00860 0.00878 1.87830 A35 1.86049 0.00536 -0.00002 0.01392 0.01308 1.87356 A36 1.86013 0.00966 0.00005 -0.00769 -0.00845 1.85168 A37 1.93729 -0.00348 -0.00020 -0.01040 -0.01038 1.92690 A38 1.94008 -0.00548 0.00018 -0.00442 -0.00411 1.93597 A39 1.92469 -0.00510 0.00002 -0.00066 -0.00097 1.92372 A40 1.89397 0.00221 -0.00010 0.01130 0.01185 1.90582 A41 1.90691 0.00232 0.00004 0.01184 0.01180 1.91871 D1 0.14259 -0.00021 0.00024 -0.00569 -0.00499 0.13760 D2 2.95939 -0.00043 0.00002 -0.01235 -0.01085 2.94854 D3 2.91296 -0.00074 -0.00003 -0.01961 -0.01956 2.89340 D4 -0.55342 -0.00096 -0.00025 -0.02628 -0.02543 -0.57885 D5 2.99818 -0.00194 0.00004 0.01047 0.00948 3.00766 D6 -1.27903 0.00503 0.00073 0.05726 0.06068 -1.21836 D7 0.82606 -0.00314 0.00085 0.01399 0.01521 0.84127 D8 0.21308 -0.00116 0.00029 0.02408 0.02387 0.23696 D9 2.21906 0.00581 0.00098 0.07087 0.07507 2.29413 D10 -1.95903 -0.00236 0.00109 0.02760 0.02961 -1.92943 D11 -2.78152 0.00139 0.00003 0.00834 0.00764 -2.77388 D12 0.08666 0.00109 0.00024 0.02950 0.02936 0.11602 D13 0.04426 0.00078 -0.00019 -0.00040 -0.00043 0.04384 D14 2.91245 0.00049 0.00002 0.02076 0.02129 2.93374 D15 -3.00998 0.00158 0.00001 0.01077 0.01062 -2.99936 D16 0.67884 0.00073 -0.00027 -0.02954 -0.03068 0.64816 D17 -0.15558 0.00166 0.00022 0.03512 0.03540 -0.12017 D18 -2.74994 0.00081 -0.00005 -0.00519 -0.00589 -2.75583 D19 1.08815 0.00028 -0.00007 0.02985 0.03030 1.11845 D20 3.14063 -0.00009 0.00004 0.02257 0.02287 -3.11968 D21 -0.98150 0.00069 0.00029 0.03121 0.03233 -0.94916 D22 -1.52637 -0.00047 -0.00034 -0.01009 -0.01050 -1.53687 D23 0.52611 -0.00085 -0.00023 -0.01737 -0.01793 0.50818 D24 2.68717 -0.00006 0.00002 -0.00873 -0.00847 2.67870 D25 0.49577 -0.00048 -0.00026 -0.02348 -0.02426 0.47152 D26 -1.44277 -0.00558 -0.00119 -0.08173 -0.08332 -1.52609 D27 2.67707 -0.00324 -0.00081 -0.03787 -0.03887 2.63820 D28 -1.53860 0.00136 -0.00009 -0.02267 -0.02302 -1.56162 D29 2.80605 -0.00374 -0.00101 -0.08091 -0.08209 2.72395 D30 0.64269 -0.00140 -0.00063 -0.03706 -0.03763 0.60506 D31 2.67771 0.00041 -0.00001 -0.01942 -0.01945 2.65826 D32 0.73917 -0.00469 -0.00094 -0.07766 -0.07852 0.66066 D33 -1.42418 -0.00235 -0.00056 -0.03381 -0.03406 -1.45824 D34 -0.11756 -0.01595 -0.00149 -0.11543 -0.11467 -0.23223 D35 1.90340 -0.00981 -0.00114 -0.07205 -0.06982 1.83359 D36 -2.22440 -0.00793 -0.00171 -0.08960 -0.08834 -2.31274 D37 -0.55456 -0.02350 0.00104 0.06294 0.06450 -0.49006 D38 -2.46433 -0.01901 0.00101 0.06396 0.06491 -2.39941 D39 -0.08334 0.00145 -0.00018 0.04504 0.04421 -0.03913 D40 2.50539 -0.00349 0.00049 0.01625 0.01652 2.52191 D41 -2.56466 0.00500 0.00047 0.02796 0.02862 -2.53604 D42 0.02407 0.00007 0.00113 -0.00083 0.00093 0.02500 D43 2.42466 -0.01689 0.00149 -0.01141 -0.01108 2.41359 D44 -2.53087 0.00405 0.00019 0.02503 0.02562 -2.50525 D45 -1.29896 -0.02026 0.00073 -0.00103 -0.00240 -1.30136 D46 0.02869 0.00068 -0.00057 0.03542 0.03429 0.06299 D47 -0.06638 -0.00113 -0.00125 -0.03441 -0.03621 -0.10259 D48 2.59705 -0.00511 -0.00068 -0.06267 -0.06364 2.53341 D49 1.27551 0.01035 -0.00070 -0.03560 -0.03515 1.24035 D50 -2.91148 0.00815 -0.00076 -0.04703 -0.04717 -2.95864 D51 -0.78517 0.00490 -0.00071 -0.04219 -0.04213 -0.82730 D52 -0.06816 -0.00179 -0.00020 -0.05490 -0.05480 -0.12296 D53 2.02805 -0.00399 -0.00026 -0.06633 -0.06681 1.96123 D54 -2.12883 -0.00723 -0.00021 -0.06148 -0.06178 -2.19061 D55 0.08179 0.00222 0.00087 0.05469 0.05571 0.13750 D56 -2.02252 0.00345 0.00106 0.07226 0.07375 -1.94877 D57 2.17257 0.00229 0.00106 0.05123 0.05242 2.22499 Item Value Threshold Converged? Maximum Force 0.025115 0.000450 NO RMS Force 0.006279 0.000300 NO Maximum Displacement 0.203273 0.001800 NO RMS Displacement 0.055500 0.001200 NO Predicted change in Energy=-7.741954D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.130809 -1.128868 0.007788 2 1 0 0.050277 -2.202851 -0.078253 3 6 0 1.340562 -0.577958 0.201442 4 1 0 2.232353 -1.177773 0.144941 5 6 0 1.462185 0.878138 0.068371 6 1 0 2.430948 1.306038 -0.122659 7 6 0 0.316803 1.558822 -0.102718 8 1 0 0.340192 2.611637 -0.338098 9 6 0 -0.901835 1.063912 0.661319 10 1 0 -0.665102 1.190926 1.714075 11 1 0 -1.785189 1.654730 0.449609 12 6 0 -1.166595 -0.415192 0.381616 13 1 0 -1.781188 -0.514122 -0.486141 14 1 0 -1.649627 -0.893481 1.223669 15 6 0 -0.188720 -0.566549 -2.094996 16 1 0 0.631833 -1.143675 -2.463304 17 6 0 -0.247379 0.762105 -2.074150 18 1 0 0.512652 1.445221 -2.383913 19 8 0 -1.446968 -1.067905 -2.388784 20 8 0 -1.543095 1.167285 -2.319802 21 6 0 -2.288284 0.019202 -2.634752 22 1 0 -2.585490 0.039342 -3.679526 23 1 0 -3.167297 -0.020254 -2.001034 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080430 0.000000 3 C 1.343319 2.093643 0.000000 4 H 2.106583 2.421168 1.076225 0.000000 5 C 2.409212 3.392267 1.467214 2.196768 0.000000 6 H 3.352077 4.240503 2.200778 2.506065 1.076148 7 C 2.696383 3.771183 2.388813 3.349570 1.343318 8 H 3.762294 4.830204 3.386054 4.263006 2.104544 9 C 2.510327 3.482130 2.817014 3.887793 2.444318 10 H 2.987697 3.904092 3.072409 4.058098 2.707679 11 H 3.408030 4.304475 3.849260 4.925093 3.360636 12 C 1.527199 2.210878 2.518887 3.491474 2.946406 13 H 2.068239 2.524370 3.197213 4.116699 3.572861 14 H 2.168807 2.509806 3.175804 4.039089 3.762541 15 C 2.200000 2.608037 2.759069 3.354475 3.081033 16 H 2.521416 2.673674 2.814818 3.060354 3.344636 17 C 2.837828 3.586527 3.081501 3.851826 2.743441 18 H 3.534398 4.340310 3.385669 4.028966 2.690148 19 O 2.869957 2.977986 3.836619 4.468695 4.276431 20 O 3.673138 4.349850 4.209278 5.082151 3.849504 21 C 3.762059 4.116075 4.644257 5.440184 4.702197 22 H 4.726444 4.994383 5.554895 6.270528 5.579783 23 H 4.017698 4.337465 5.048042 5.924633 5.149917 6 7 8 9 10 6 H 0.000000 7 C 2.129298 0.000000 8 H 2.474321 1.079060 0.000000 9 C 3.432301 1.521107 2.221918 0.000000 10 H 3.601718 2.097670 2.690809 1.086494 0.000000 11 H 4.269062 2.175462 2.460366 1.083606 1.751737 12 C 4.019857 2.516304 3.456891 1.528425 2.146290 13 H 4.602955 2.974169 3.780548 2.140121 2.998964 14 H 4.827170 3.411735 4.322540 2.169520 2.356807 15 C 3.776156 2.956675 3.669783 3.280886 4.221928 16 H 3.836212 3.602097 4.324803 4.121753 4.958114 17 C 3.358216 2.199910 2.603821 2.828815 3.835235 18 H 2.968586 2.292404 2.361277 3.379291 4.271449 19 O 5.080272 3.903420 4.575837 3.760977 4.748377 20 O 4.543095 2.920272 3.091937 3.051063 4.128389 21 C 5.498882 3.945644 4.347899 3.725284 4.787478 22 H 6.278572 4.850328 5.132393 4.767324 5.839946 23 H 6.052082 4.270368 4.689849 3.660036 4.640040 11 12 13 14 15 11 H 0.000000 12 C 2.161449 0.000000 13 H 2.362110 1.067948 0.000000 14 H 2.666632 1.082189 1.756324 0.000000 15 C 3.736015 2.666975 2.264314 3.640696 0.000000 16 H 4.707242 3.443632 3.182481 4.342974 1.068660 17 C 3.087232 2.874330 2.550118 3.947515 1.330112 18 H 3.654151 3.732179 3.564024 4.812445 2.150026 19 O 3.947609 2.860028 2.009584 3.622335 1.385950 20 O 2.822385 3.153355 2.499226 4.100524 2.211571 21 C 3.527228 3.247362 2.271147 4.016004 2.245575 22 H 4.505521 4.325822 3.339301 5.078122 2.936383 23 H 3.274362 3.136209 2.111896 3.669409 3.029717 16 17 18 19 20 16 H 0.000000 17 C 2.134585 0.000000 18 H 2.592853 1.067823 0.000000 19 O 2.081516 2.210644 3.186838 0.000000 20 O 3.176702 1.379636 2.075440 2.238319 0.000000 21 C 3.147819 2.243095 3.153045 1.396465 1.404490 22 H 3.637292 2.926838 3.640548 2.046519 2.051266 23 H 3.988629 3.023798 3.979477 2.051208 2.037129 21 22 23 21 C 0.000000 22 H 1.086412 0.000000 23 H 1.084352 1.777466 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 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 1.003088 -1.332703 0.417562 2 1 0 0.783631 -2.373705 0.605931 3 6 0 1.987752 -1.017523 -0.440112 4 1 0 2.467600 -1.779770 -1.029167 5 6 0 2.105068 0.380899 -0.868328 6 1 0 2.631335 0.605651 -1.779713 7 6 0 1.296501 1.261664 -0.255977 8 1 0 1.234439 2.279330 -0.609353 9 6 0 1.033544 1.043597 1.226274 10 1 0 1.993317 1.167023 1.720310 11 1 0 0.356077 1.784056 1.634881 12 6 0 0.509761 -0.367259 1.493148 13 1 0 -0.553402 -0.382523 1.393323 14 1 0 0.785270 -0.707467 2.482838 15 6 0 -0.736645 -0.808795 -0.822942 16 1 0 -0.536051 -1.548260 -1.567916 17 6 0 -0.632560 0.505935 -0.995709 18 1 0 -0.307178 1.016085 -1.875551 19 8 0 -1.823613 -1.070286 -0.003808 20 8 0 -1.621279 1.142421 -0.274104 21 6 0 -2.452346 0.147162 0.265692 22 1 0 -3.431391 0.179987 -0.204077 23 1 0 -2.549497 0.304650 1.334138 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0159477 1.0654983 0.9916913 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 665.1561338381 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 8.57D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method2\diene+dioxole_opt631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.001335 -0.003178 -0.001703 Ang= 0.44 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=329172976. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -497.349466231 A.U. after 13 cycles NFock= 13 Conv=0.47D-08 -V/T= 2.0004 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 -0.025045591 -0.016537587 0.017313999 2 1 0.000425479 0.001131986 -0.000545772 3 6 0.029441764 0.051329773 -0.001143859 4 1 0.000426428 -0.000330375 0.000884618 5 6 0.014550150 -0.055233076 0.008377353 6 1 -0.000081456 0.000549040 -0.000277789 7 6 -0.015530637 0.016652844 0.017169386 8 1 0.000555355 -0.000781521 0.000014434 9 6 -0.000892101 -0.001848616 0.000405970 10 1 -0.002062019 0.001752224 0.000857513 11 1 0.001115495 0.000742832 -0.001251406 12 6 0.014220248 0.002342882 -0.006778562 13 1 -0.015085924 -0.004261710 0.013166765 14 1 0.000546672 -0.001441902 0.001478005 15 6 0.001523149 -0.031789668 -0.024849835 16 1 -0.001971774 -0.002969310 0.005487436 17 6 0.000662022 0.042492552 -0.022723497 18 1 -0.005157571 -0.003071981 -0.004167686 19 8 0.003061460 -0.004809902 -0.000743159 20 8 -0.004479101 0.000808135 0.001348081 21 6 0.002266985 0.007600723 -0.002191118 22 1 0.000365784 -0.000304524 -0.000726602 23 1 0.001145184 -0.002022820 -0.001104275 ------------------------------------------------------------------- Cartesian Forces: Max 0.055233076 RMS 0.014104323 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.044764679 RMS 0.007748895 Search for a local minimum. Step number 13 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 12 13 DE= -8.88D-03 DEPred=-7.74D-03 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 4.35D-01 DXNew= 4.2213D+00 1.3040D+00 Trust test= 1.15D+00 RLast= 4.35D-01 DXMaxT set to 2.51D+00 ITU= 1 1 1 1 1 0 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00632 0.01291 0.01464 0.01580 0.01955 Eigenvalues --- 0.02067 0.02234 0.02488 0.02921 0.03059 Eigenvalues --- 0.03178 0.03889 0.04632 0.05222 0.05380 Eigenvalues --- 0.05849 0.06367 0.07497 0.07804 0.08045 Eigenvalues --- 0.09177 0.09535 0.10632 0.10862 0.11705 Eigenvalues --- 0.13057 0.14084 0.14339 0.14759 0.15348 Eigenvalues --- 0.15600 0.18122 0.19936 0.22339 0.23846 Eigenvalues --- 0.24929 0.27570 0.29682 0.30184 0.33122 Eigenvalues --- 0.33292 0.34063 0.34099 0.34410 0.34607 Eigenvalues --- 0.35059 0.35061 0.35077 0.35127 0.37038 Eigenvalues --- 0.37549 0.39699 0.41963 0.44007 0.46270 Eigenvalues --- 0.60135 0.790651000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-7.43385498D-03 EMin= 6.32071279D-03 Quartic linear search produced a step of 0.67285. Iteration 1 RMS(Cart)= 0.04916846 RMS(Int)= 0.00868166 Iteration 2 RMS(Cart)= 0.01559720 RMS(Int)= 0.00203746 Iteration 3 RMS(Cart)= 0.00038392 RMS(Int)= 0.00203518 Iteration 4 RMS(Cart)= 0.00000761 RMS(Int)= 0.00203518 Iteration 5 RMS(Cart)= 0.00000017 RMS(Int)= 0.00203518 Iteration 1 RMS(Cart)= 0.00120481 RMS(Int)= 0.00024524 Iteration 2 RMS(Cart)= 0.00017084 RMS(Int)= 0.00026014 Iteration 3 RMS(Cart)= 0.00002535 RMS(Int)= 0.00026481 Iteration 4 RMS(Cart)= 0.00000384 RMS(Int)= 0.00026557 Iteration 5 RMS(Cart)= 0.00000059 RMS(Int)= 0.00026569 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04172 -0.00111 0.00071 -0.00427 -0.00357 2.03815 R2 2.53850 0.02614 0.00000 0.00000 0.00000 2.53850 R3 2.88599 -0.00285 -0.00521 -0.00190 -0.00659 2.87940 R4 4.15740 0.02067 0.00000 0.00000 0.00000 4.15740 R5 2.03377 0.00049 -0.00110 0.00340 0.00231 2.03608 R6 2.77263 -0.04243 0.00000 0.00000 0.00000 2.77263 R7 2.03362 0.00019 -0.00036 0.00142 0.00106 2.03468 R8 2.53850 0.02415 0.00000 0.00000 0.00000 2.53850 R9 2.03913 -0.00075 -0.00111 -0.00214 -0.00324 2.03588 R10 2.87448 -0.00250 0.00159 -0.00687 -0.00632 2.86816 R11 4.15723 0.02116 0.00000 0.00000 0.00000 4.15723 R12 2.05318 0.00059 -0.00015 0.00301 0.00286 2.05603 R13 2.04772 -0.00026 -0.00215 -0.00071 -0.00285 2.04487 R14 2.88830 -0.00390 -0.01181 0.00862 -0.00070 2.88760 R15 2.01813 0.00314 -0.05132 0.03786 -0.01186 2.00627 R16 2.04504 0.00154 -0.00269 0.00811 0.00542 2.05046 R17 3.79756 0.00905 0.14941 0.13803 0.28897 4.08653 R18 2.01947 -0.00180 0.00867 -0.00831 0.00036 2.01984 R19 2.51355 0.04476 0.00000 0.00000 0.00000 2.51355 R20 2.61907 0.00257 0.01148 -0.01698 -0.00634 2.61273 R21 2.01789 -0.00443 0.01056 -0.00961 0.00095 2.01884 R22 2.60713 0.00024 -0.00518 0.00725 0.00163 2.60876 R23 2.63894 0.00698 -0.01220 0.02611 0.01353 2.65247 R24 2.65410 0.00052 -0.01585 0.00166 -0.01599 2.63811 R25 2.05302 0.00059 -0.00152 0.00643 0.00491 2.05793 R26 2.04913 -0.00150 -0.00035 -0.01156 -0.01191 2.03722 A1 2.07861 -0.00072 0.00188 0.00251 0.00351 2.08213 A2 2.00501 -0.00008 0.00399 0.00173 0.00688 2.01188 A3 2.13901 0.00080 -0.00929 -0.00376 -0.01384 2.12517 A4 2.10610 0.00084 -0.00500 0.00753 0.00116 2.10726 A5 2.05848 -0.00168 0.00033 -0.00801 -0.00489 2.05359 A6 2.07106 0.00077 0.00332 -0.00015 0.00248 2.07354 A7 2.07754 -0.00112 0.00472 -0.00034 0.00510 2.08264 A8 2.03058 0.00282 0.00248 -0.00152 -0.00022 2.03036 A9 2.14537 -0.00184 -0.00337 -0.00377 -0.00674 2.13863 A10 2.09867 -0.00095 0.00597 -0.01110 -0.00500 2.09367 A11 2.04234 0.00136 0.00372 0.00235 0.00569 2.04803 A12 2.03128 -0.00056 0.00361 -0.00476 -0.00088 2.03040 A13 1.84845 0.00053 -0.00082 0.01627 0.01436 1.86281 A14 1.95796 0.00179 -0.00106 -0.01281 -0.01442 1.94354 A15 1.94091 -0.00499 0.00198 -0.01058 -0.00597 1.93494 A16 1.87884 -0.00128 -0.00327 -0.00670 -0.00959 1.86925 A17 1.90519 0.00200 -0.00162 0.00814 0.00522 1.91041 A18 1.92909 0.00204 0.00432 0.00671 0.01077 1.93986 A19 1.92822 0.00094 0.01057 0.00827 0.01627 1.94450 A20 1.82008 0.00066 0.02148 0.06065 0.07805 1.89814 A21 1.94241 -0.00180 -0.01241 -0.01536 -0.02375 1.91866 A22 1.91562 0.00180 0.01598 -0.03223 -0.01089 1.90473 A23 1.94188 0.00042 -0.00212 -0.00663 -0.01213 1.92975 A24 1.91180 -0.00198 -0.03130 -0.01170 -0.04574 1.86606 A25 2.34496 -0.00872 -0.05760 -0.10190 -0.15518 2.18979 A26 2.18795 0.00306 0.00191 0.01512 0.01706 2.20502 A27 2.01382 0.00045 0.01327 -0.01636 -0.00181 2.01201 A28 1.90142 -0.00546 -0.01116 0.01577 0.00111 1.90253 A29 2.21817 0.00215 -0.00697 -0.00452 -0.01162 2.20655 A30 1.90921 -0.00385 -0.00250 0.00812 0.00596 1.91517 A31 2.01411 0.00015 -0.00032 -0.00197 -0.00252 2.01158 A32 1.42084 0.00588 0.00624 0.02460 0.03299 1.45383 A33 1.42229 0.00873 0.02222 0.00732 0.03333 1.45562 A34 1.87830 -0.00167 0.00591 -0.02700 -0.02052 1.85778 A35 1.87356 0.00010 0.00880 -0.02961 -0.02453 1.84903 A36 1.85168 0.01055 -0.00569 0.02256 0.01467 1.86635 A37 1.92690 -0.00154 -0.00699 0.00459 -0.00199 1.92491 A38 1.93597 -0.00536 -0.00276 -0.00464 -0.00687 1.92910 A39 1.92372 -0.00500 -0.00065 0.00172 0.00089 1.92461 A40 1.90582 0.00048 0.00798 -0.01226 -0.00293 1.90290 A41 1.91871 0.00105 0.00794 -0.01105 -0.00331 1.91539 D1 0.13760 -0.00042 -0.00336 -0.01621 -0.01837 0.11923 D2 2.94854 -0.00053 -0.00730 -0.01840 -0.02212 2.92642 D3 2.89340 -0.00047 -0.01316 -0.01432 -0.02712 2.86628 D4 -0.57885 -0.00058 -0.01711 -0.01651 -0.03087 -0.60972 D5 3.00766 -0.00090 0.00638 0.04868 0.05270 3.06036 D6 -1.21836 0.00203 0.04083 0.04870 0.09566 -1.12270 D7 0.84127 -0.00083 0.01024 0.06224 0.07361 0.91488 D8 0.23696 -0.00071 0.01606 0.04664 0.06157 0.29853 D9 2.29413 0.00222 0.05051 0.04665 0.10453 2.39866 D10 -1.92943 -0.00064 0.01992 0.06020 0.08248 -1.84695 D11 -2.77388 0.00074 0.00514 -0.00044 0.00315 -2.77073 D12 0.11602 -0.00008 0.01976 -0.02440 -0.00549 0.11053 D13 0.04384 0.00066 -0.00029 -0.00106 -0.00074 0.04309 D14 2.93374 -0.00016 0.01433 -0.02502 -0.00939 2.92435 D15 -2.99936 0.00117 0.00714 0.00947 0.01612 -2.98324 D16 0.64816 0.00163 -0.02064 0.03928 0.01669 0.66485 D17 -0.12017 0.00046 0.02382 -0.01495 0.00908 -0.11109 D18 -2.75583 0.00092 -0.00396 0.01486 0.00964 -2.74619 D19 1.11845 -0.00004 0.02039 0.01152 0.03309 1.15154 D20 -3.11968 -0.00032 0.01539 0.00651 0.02249 -3.09719 D21 -0.94916 -0.00008 0.02176 -0.00228 0.02145 -0.92771 D22 -1.53687 0.00054 -0.00707 0.04213 0.03493 -1.50194 D23 0.50818 0.00027 -0.01206 0.03713 0.02433 0.53251 D24 2.67870 0.00050 -0.00570 0.02833 0.02329 2.70199 D25 0.47152 -0.00079 -0.01632 -0.03614 -0.05372 0.41780 D26 -1.52609 -0.00315 -0.05606 -0.09556 -0.15235 -1.67844 D27 2.63820 -0.00214 -0.02615 -0.05471 -0.08129 2.55691 D28 -1.56162 0.00025 -0.01549 -0.05478 -0.07095 -1.63258 D29 2.72395 -0.00210 -0.05524 -0.11420 -0.16958 2.55437 D30 0.60506 -0.00110 -0.02532 -0.07335 -0.09852 0.50654 D31 2.65826 -0.00062 -0.01309 -0.05557 -0.06889 2.58937 D32 0.66066 -0.00297 -0.05283 -0.11499 -0.16752 0.49314 D33 -1.45824 -0.00197 -0.02292 -0.07413 -0.09646 -1.55470 D34 -0.23223 -0.00575 -0.07715 -0.04259 -0.11313 -0.34536 D35 1.83359 -0.00343 -0.04698 -0.01542 -0.05440 1.77918 D36 -2.31274 -0.00303 -0.05944 -0.05219 -0.10357 -2.41632 D37 -0.49006 -0.01136 0.04340 0.06038 0.10484 -0.38523 D38 -2.39941 -0.00653 0.04368 0.09505 0.13818 -2.26124 D39 -0.03913 0.00149 0.02975 0.07668 0.10519 0.06606 D40 2.52191 -0.00169 0.01112 0.07981 0.09049 2.61240 D41 -2.53604 0.00493 0.01926 0.05985 0.08016 -2.45588 D42 0.02500 0.00176 0.00062 0.06297 0.06546 0.09046 D43 2.41359 -0.01079 -0.00745 -0.06588 -0.07569 2.33790 D44 -2.50525 0.00104 0.01724 -0.04330 -0.02519 -2.53044 D45 -1.30136 -0.01248 -0.00162 -0.03948 -0.04609 -1.34746 D46 0.06299 -0.00066 0.02308 -0.01690 0.00440 0.06739 D47 -0.10259 -0.00231 -0.02436 -0.08395 -0.10893 -0.21152 D48 2.53341 -0.00413 -0.04282 -0.08269 -0.12561 2.40780 D49 1.24035 0.00803 -0.02365 -0.00124 -0.02266 1.21769 D50 -2.95864 0.00744 -0.03174 0.01660 -0.01395 -2.97259 D51 -0.82730 0.00408 -0.02835 0.00258 -0.02410 -0.85140 D52 -0.12296 -0.00175 -0.03687 -0.03616 -0.07287 -0.19582 D53 1.96123 -0.00234 -0.04496 -0.01831 -0.06416 1.89707 D54 -2.19061 -0.00569 -0.04157 -0.03234 -0.07430 -2.26492 D55 0.13750 0.00306 0.03749 0.07236 0.10977 0.24728 D56 -1.94877 0.00140 0.04962 0.05271 0.10296 -1.84582 D57 2.22499 0.00292 0.03527 0.07310 0.10835 2.33334 Item Value Threshold Converged? Maximum Force 0.013479 0.000450 NO RMS Force 0.003228 0.000300 NO Maximum Displacement 0.283430 0.001800 NO RMS Displacement 0.054055 0.001200 NO Predicted change in Energy=-6.126798D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.134690 -1.138757 0.003587 2 1 0 0.055846 -2.208733 -0.106828 3 6 0 1.343814 -0.584716 0.192167 4 1 0 2.239068 -1.180448 0.124983 5 6 0 1.453031 0.872653 0.062306 6 1 0 2.414858 1.313754 -0.136742 7 6 0 0.301643 1.543791 -0.106158 8 1 0 0.321254 2.592204 -0.353373 9 6 0 -0.908674 1.057593 0.669956 10 1 0 -0.693378 1.225168 1.723200 11 1 0 -1.790101 1.637303 0.429215 12 6 0 -1.146476 -0.432623 0.429841 13 1 0 -1.872125 -0.550219 -0.336157 14 1 0 -1.549047 -0.902829 1.321015 15 6 0 -0.197948 -0.561758 -2.093179 16 1 0 0.623151 -1.162719 -2.420418 17 6 0 -0.249604 0.767345 -2.089303 18 1 0 0.497799 1.432322 -2.464151 19 8 0 -1.451701 -1.060230 -2.395169 20 8 0 -1.553188 1.183631 -2.271373 21 6 0 -2.265879 0.050327 -2.667084 22 1 0 -2.493619 0.100187 -3.730846 23 1 0 -3.181571 -0.004515 -2.100787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078543 0.000000 3 C 1.343319 2.094204 0.000000 4 H 2.108290 2.424369 1.077447 0.000000 5 C 2.405669 3.387576 1.467214 2.199320 0.000000 6 H 3.351668 4.239546 2.204429 2.514050 1.076709 7 C 2.689978 3.760565 2.388652 3.350899 1.343318 8 H 3.752639 4.814584 3.381724 4.259077 2.100134 9 C 2.521232 3.493218 2.828279 3.900527 2.445628 10 H 3.038242 3.962577 3.125683 4.115888 2.736770 11 H 3.404775 4.299634 3.849023 4.926102 3.352196 12 C 1.523714 2.210918 2.506225 3.480531 2.931939 13 H 2.118751 2.553494 3.259229 4.184704 3.638681 14 H 2.150871 2.513922 3.121560 3.982133 3.707985 15 C 2.200000 2.592784 2.756875 3.352919 3.070729 16 H 2.472846 2.601669 2.771109 3.015057 3.315925 17 C 2.856763 3.588948 3.093890 3.858815 2.745811 18 H 3.582182 4.359997 3.440960 4.069668 2.758384 19 O 2.876948 2.971239 3.838662 4.470726 4.267633 20 O 3.663040 4.333865 4.193889 5.070760 3.818393 21 C 3.782742 4.129004 4.648493 5.441048 4.685732 22 H 4.731700 4.996438 5.530372 6.237450 5.528178 23 H 4.088089 4.394919 5.106209 5.976637 5.189213 6 7 8 9 10 6 H 0.000000 7 C 2.125919 0.000000 8 H 2.462629 1.077344 0.000000 9 C 3.429613 1.517764 2.216970 0.000000 10 H 3.623308 2.106689 2.685222 1.088006 0.000000 11 H 4.255194 2.161194 2.445833 1.082097 1.745581 12 C 4.006739 2.508098 3.452135 1.528054 2.150895 13 H 4.678930 3.027051 3.832236 2.127336 2.963511 14 H 4.769784 3.383463 4.303121 2.162685 2.328582 15 C 3.764565 2.937886 3.639226 3.280601 4.243030 16 H 3.815536 3.575523 4.296890 4.102035 4.960326 17 C 3.348197 2.199910 2.582526 2.851689 3.865452 18 H 3.017616 2.368761 2.414928 3.455606 4.358408 19 O 5.068193 3.885191 4.544510 3.764976 4.770646 20 O 4.507658 2.873720 3.029247 3.013752 4.086272 21 C 5.468838 3.921854 4.302052 3.740645 4.809117 22 H 6.203506 4.799567 5.053809 4.774488 5.852613 23 H 6.075798 4.302158 4.697466 3.737800 4.725050 11 12 13 14 15 11 H 0.000000 12 C 2.167682 0.000000 13 H 2.319003 1.061672 0.000000 14 H 2.702903 1.085057 1.724799 0.000000 15 C 3.705846 2.698520 2.426959 3.687617 0.000000 16 H 4.667368 3.433453 3.308429 4.334087 1.068851 17 C 3.077806 2.930937 2.728016 4.013515 1.330112 18 H 3.694329 3.815344 3.751715 4.895916 2.144304 19 O 3.920249 2.909938 2.162499 3.720790 1.382595 20 O 2.748659 3.173996 2.617828 4.154346 2.216938 21 C 3.511685 3.328250 2.439041 4.162607 2.231672 22 H 4.490409 4.405678 3.511866 5.236369 2.896590 23 H 3.321546 3.275509 2.264147 3.896258 3.035224 16 17 18 19 20 16 H 0.000000 17 C 2.143942 0.000000 18 H 2.598435 1.068325 0.000000 19 O 2.077535 2.208760 3.165142 0.000000 20 O 3.203752 1.380498 2.074984 2.249565 0.000000 21 C 3.143060 2.216599 3.096613 1.403625 1.396028 22 H 3.609212 2.859260 3.511080 2.053338 2.046539 23 H 3.989926 3.031885 3.966648 2.047839 2.022973 21 22 23 21 C 0.000000 22 H 1.089009 0.000000 23 H 1.078050 1.772381 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 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 1.021283 -1.328159 0.411411 2 1 0 0.799780 -2.367609 0.595082 3 6 0 1.986893 -1.006806 -0.465422 4 1 0 2.462757 -1.766329 -1.063392 5 6 0 2.076253 0.392416 -0.897751 6 1 0 2.578465 0.628213 -1.820510 7 6 0 1.262363 1.261391 -0.275681 8 1 0 1.171588 2.270403 -0.642184 9 6 0 1.036455 1.062557 1.211947 10 1 0 1.990826 1.246306 1.700996 11 1 0 0.333580 1.785908 1.603947 12 6 0 0.579926 -0.365547 1.506987 13 1 0 -0.479526 -0.385647 1.572596 14 1 0 0.962067 -0.697263 2.466821 15 6 0 -0.743179 -0.820320 -0.800519 16 1 0 -0.513522 -1.585767 -1.510302 17 6 0 -0.665709 0.491896 -1.003704 18 1 0 -0.417088 0.978042 -1.921946 19 8 0 -1.819369 -1.085222 0.026047 20 8 0 -1.608426 1.139660 -0.230746 21 6 0 -2.459757 0.143452 0.250605 22 1 0 -3.412517 0.174498 -0.275917 23 1 0 -2.621221 0.298446 1.305165 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0029687 1.0654944 0.9919551 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 664.4727327362 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 8.42D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method2\diene+dioxole_opt631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999964 0.003000 -0.006791 -0.004057 Ang= 0.97 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=329172976. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -497.355705558 A.U. after 13 cycles NFock= 13 Conv=0.42D-08 -V/T= 2.0004 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 -0.026124010 -0.013474680 0.013573655 2 1 -0.000158354 -0.000116064 0.000745225 3 6 0.029722191 0.051829626 -0.001384575 4 1 -0.000238016 0.000354671 0.000673790 5 6 0.016842957 -0.055834907 0.008298400 6 1 -0.000140011 -0.000371901 -0.000154794 7 6 -0.013122304 0.018966268 0.014514878 8 1 0.000569658 0.000682365 0.000539890 9 6 0.001099163 0.000215573 -0.000350323 10 1 -0.000173278 0.001572472 -0.001084024 11 1 -0.000603842 -0.000399076 -0.001395477 12 6 0.008212667 0.000431980 0.003866841 13 1 -0.011427011 -0.007183484 -0.002317090 14 1 0.001947199 -0.000477671 0.001476679 15 6 0.000967392 -0.035208967 -0.023826071 16 1 -0.002413281 -0.000025741 0.002291524 17 6 0.003735480 0.044740070 -0.014742733 18 1 -0.002531409 -0.001048260 0.001017099 19 8 -0.001886454 0.001508561 0.002991753 20 8 -0.000167687 -0.003121608 -0.001685161 21 6 -0.003182975 0.000738551 -0.004347715 22 1 0.001383714 -0.001394658 0.000080371 23 1 -0.002311788 -0.002383120 0.001217858 ------------------------------------------------------------------- Cartesian Forces: Max 0.055834907 RMS 0.013859115 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.042904007 RMS 0.007347382 Search for a local minimum. Step number 14 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 13 14 DE= -6.24D-03 DEPred=-6.13D-03 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 6.79D-01 DXNew= 4.2213D+00 2.0373D+00 Trust test= 1.02D+00 RLast= 6.79D-01 DXMaxT set to 2.51D+00 ITU= 1 1 1 1 1 1 0 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00470 0.01289 0.01486 0.01581 0.02065 Eigenvalues --- 0.02092 0.02270 0.02506 0.02927 0.03034 Eigenvalues --- 0.03357 0.04105 0.04776 0.05378 0.05815 Eigenvalues --- 0.05841 0.06458 0.07409 0.08045 0.08514 Eigenvalues --- 0.09059 0.09303 0.10530 0.10979 0.11672 Eigenvalues --- 0.13155 0.13984 0.14312 0.14694 0.15314 Eigenvalues --- 0.15582 0.17940 0.19875 0.22491 0.24380 Eigenvalues --- 0.26327 0.27408 0.29747 0.30307 0.33289 Eigenvalues --- 0.33763 0.34057 0.34127 0.34422 0.34481 Eigenvalues --- 0.35052 0.35068 0.35083 0.35101 0.36887 Eigenvalues --- 0.37486 0.39998 0.41828 0.45873 0.45997 Eigenvalues --- 0.58860 0.728111000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.48850404D-03 EMin= 4.69604737D-03 Quartic linear search produced a step of 0.36498. Iteration 1 RMS(Cart)= 0.07396270 RMS(Int)= 0.00435222 Iteration 2 RMS(Cart)= 0.00620253 RMS(Int)= 0.00194040 Iteration 3 RMS(Cart)= 0.00009630 RMS(Int)= 0.00194020 Iteration 4 RMS(Cart)= 0.00000088 RMS(Int)= 0.00194020 Iteration 1 RMS(Cart)= 0.00128248 RMS(Int)= 0.00026411 Iteration 2 RMS(Cart)= 0.00018968 RMS(Int)= 0.00028067 Iteration 3 RMS(Cart)= 0.00002904 RMS(Int)= 0.00028601 Iteration 4 RMS(Cart)= 0.00000454 RMS(Int)= 0.00028691 Iteration 5 RMS(Cart)= 0.00000072 RMS(Int)= 0.00028706 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03815 0.00005 -0.00130 0.00008 -0.00122 2.03693 R2 2.53850 0.02815 0.00000 0.00000 0.00000 2.53850 R3 2.87940 -0.00358 -0.00240 -0.01825 -0.01995 2.85946 R4 4.15740 0.01924 0.00000 0.00000 0.00000 4.15740 R5 2.03608 -0.00044 0.00084 -0.00104 -0.00020 2.03588 R6 2.77263 -0.04249 0.00000 0.00000 0.00000 2.77263 R7 2.03468 -0.00025 0.00039 -0.00079 -0.00040 2.03428 R8 2.53850 0.02480 0.00000 0.00000 0.00000 2.53850 R9 2.03588 0.00055 -0.00118 0.00170 0.00051 2.03640 R10 2.86816 0.00112 -0.00231 0.00468 0.00118 2.86934 R11 4.15723 0.01670 0.00000 0.00000 0.00000 4.15723 R12 2.05603 -0.00084 0.00104 -0.00228 -0.00124 2.05480 R13 2.04487 0.00059 -0.00104 0.00177 0.00073 2.04559 R14 2.88760 0.00160 -0.00026 0.01476 0.01608 2.90368 R15 2.00627 0.01190 -0.00433 0.02286 0.01927 2.02553 R16 2.05046 0.00070 0.00198 0.00403 0.00601 2.05647 R17 4.08653 0.00248 0.10547 0.09292 0.19806 4.28459 R18 2.01984 -0.00254 0.00013 -0.00572 -0.00559 2.01425 R19 2.51355 0.04290 0.00000 0.00000 0.00000 2.51355 R20 2.61273 0.00350 -0.00231 0.00955 0.00634 2.61906 R21 2.01884 -0.00278 0.00035 -0.00932 -0.00897 2.00987 R22 2.60876 0.00133 0.00059 0.00996 0.01038 2.61914 R23 2.65247 0.00154 0.00494 -0.00344 0.00087 2.65334 R24 2.63811 0.00430 -0.00584 0.00380 -0.00387 2.63424 R25 2.05793 -0.00043 0.00179 -0.00080 0.00099 2.05892 R26 2.03722 0.00272 -0.00435 0.00736 0.00301 2.04023 A1 2.08213 -0.00111 0.00128 -0.00653 -0.00561 2.07652 A2 2.01188 -0.00121 0.00251 -0.00618 -0.00239 2.00949 A3 2.12517 0.00195 -0.00505 0.00439 -0.00236 2.12281 A4 2.10726 -0.00029 0.00042 0.00424 0.00353 2.11079 A5 2.05359 0.00160 -0.00179 0.00489 0.00515 2.05874 A6 2.07354 -0.00091 0.00090 0.00042 0.00054 2.07408 A7 2.08264 -0.00110 0.00186 -0.00355 -0.00085 2.08179 A8 2.03036 0.00178 -0.00008 0.00742 0.00616 2.03652 A9 2.13863 -0.00080 -0.00246 -0.00298 -0.00501 2.13363 A10 2.09367 0.00010 -0.00182 -0.00398 -0.00502 2.08865 A11 2.04803 -0.00011 0.00208 0.01136 0.01209 2.06012 A12 2.03040 0.00022 -0.00032 -0.00164 -0.00098 2.02941 A13 1.86281 -0.00197 0.00524 -0.01906 -0.01448 1.84833 A14 1.94354 0.00190 -0.00526 0.00132 -0.00360 1.93995 A15 1.93494 -0.00100 -0.00218 0.02221 0.02018 1.95513 A16 1.86925 -0.00007 -0.00350 -0.00277 -0.00628 1.86297 A17 1.91041 0.00106 0.00191 0.00056 0.00180 1.91221 A18 1.93986 0.00004 0.00393 -0.00382 0.00063 1.94049 A19 1.94450 -0.00298 0.00594 0.00549 0.00770 1.95219 A20 1.89814 -0.00157 0.02849 -0.02958 -0.00546 1.89268 A21 1.91866 -0.00028 -0.00867 -0.01319 -0.01746 1.90120 A22 1.90473 0.00624 -0.00397 0.03981 0.04317 1.94790 A23 1.92975 0.00082 -0.00443 -0.00245 -0.00973 1.92002 A24 1.86606 -0.00216 -0.01669 -0.00035 -0.01979 1.84627 A25 2.18979 -0.00340 -0.05664 -0.06315 -0.11801 2.07178 A26 2.20502 0.00179 0.00623 0.01459 0.02032 2.22533 A27 2.01201 0.00117 -0.00066 0.00127 0.00091 2.01292 A28 1.90253 -0.00318 0.00040 0.01607 0.01292 1.91544 A29 2.20655 0.00444 -0.00424 0.01415 0.00948 2.21603 A30 1.91517 -0.00973 0.00218 -0.02518 -0.02186 1.89331 A31 2.01158 0.00334 -0.00092 0.00202 0.00060 2.01218 A32 1.45383 0.00121 0.01204 0.03572 0.04787 1.50170 A33 1.45562 0.00586 0.01216 0.00468 0.02113 1.47675 A34 1.85778 0.00204 -0.00749 -0.00571 -0.01270 1.84507 A35 1.84903 0.00599 -0.00895 0.01734 0.00540 1.85443 A36 1.86635 0.00495 0.00536 -0.01297 -0.00966 1.85669 A37 1.92491 -0.00226 -0.00073 -0.01073 -0.01100 1.91391 A38 1.92910 -0.00333 -0.00251 -0.01535 -0.01740 1.91170 A39 1.92461 -0.00104 0.00032 0.01363 0.01375 1.93836 A40 1.90290 0.00060 -0.00107 0.01647 0.01656 1.91945 A41 1.91539 0.00115 -0.00121 0.00882 0.00718 1.92258 D1 0.11923 0.00006 -0.00671 -0.00131 -0.00723 0.11200 D2 2.92642 0.00122 -0.00807 0.03044 0.02520 2.95162 D3 2.86628 -0.00132 -0.00990 -0.02729 -0.03711 2.82917 D4 -0.60972 -0.00017 -0.01127 0.00446 -0.00468 -0.61440 D5 3.06036 -0.00191 0.01923 0.03799 0.05534 3.11570 D6 -1.12270 0.00295 0.03491 0.07152 0.11072 -1.01198 D7 0.91488 -0.00071 0.02687 0.04660 0.07463 0.98951 D8 0.29853 -0.00056 0.02247 0.06320 0.08484 0.38337 D9 2.39866 0.00430 0.03815 0.09673 0.14022 2.53887 D10 -1.84695 0.00064 0.03010 0.07182 0.10412 -1.74282 D11 -2.77073 -0.00091 0.00115 -0.03442 -0.03480 -2.80552 D12 0.11053 -0.00150 -0.00201 -0.03125 -0.03432 0.07621 D13 0.04309 0.00033 -0.00027 -0.00257 -0.00250 0.04059 D14 2.92435 -0.00027 -0.00343 0.00060 -0.00202 2.92233 D15 -2.98324 0.00051 0.00589 -0.00510 0.00025 -2.98299 D16 0.66485 0.00001 0.00609 -0.01688 -0.01266 0.65219 D17 -0.11109 -0.00013 0.00331 -0.00184 0.00149 -0.10960 D18 -2.74619 -0.00063 0.00352 -0.01362 -0.01142 -2.75761 D19 1.15154 0.00102 0.01208 0.08782 0.10073 1.25227 D20 -3.09719 0.00080 0.00821 0.07401 0.08306 -3.01414 D21 -0.92771 0.00149 0.00783 0.08630 0.09623 -0.83148 D22 -1.50194 0.00057 0.01275 0.07734 0.08961 -1.41233 D23 0.53251 0.00035 0.00888 0.06352 0.07193 0.60444 D24 2.70199 0.00104 0.00850 0.07581 0.08511 2.78710 D25 0.41780 -0.00203 -0.01961 -0.09725 -0.11871 0.29909 D26 -1.67844 -0.00228 -0.05561 -0.08994 -0.14649 -1.82494 D27 2.55691 -0.00389 -0.02967 -0.11203 -0.14248 2.41443 D28 -1.63258 0.00033 -0.02590 -0.08748 -0.11415 -1.74673 D29 2.55437 0.00009 -0.06189 -0.08018 -0.14194 2.41243 D30 0.50654 -0.00153 -0.03596 -0.10227 -0.13792 0.36862 D31 2.58937 -0.00027 -0.02514 -0.08210 -0.10793 2.48144 D32 0.49314 -0.00052 -0.06114 -0.07480 -0.13572 0.35742 D33 -1.55470 -0.00213 -0.03521 -0.09689 -0.13170 -1.68640 D34 -0.34536 -0.00539 -0.04129 -0.09698 -0.12939 -0.47475 D35 1.77918 -0.00618 -0.01986 -0.08410 -0.09585 1.68333 D36 -2.41632 -0.00302 -0.03780 -0.06544 -0.09560 -2.51192 D37 -0.38523 -0.00884 0.03826 0.02933 0.06948 -0.31574 D38 -2.26124 -0.00979 0.05043 0.04155 0.09170 -2.16953 D39 0.06606 0.00085 0.03839 0.03765 0.07514 0.14120 D40 2.61240 -0.00233 0.03303 0.01994 0.05284 2.66524 D41 -2.45588 0.00111 0.02926 -0.01677 0.01317 -2.44271 D42 0.09046 -0.00207 0.02389 -0.03448 -0.00914 0.08132 D43 2.33790 -0.00515 -0.02762 -0.01171 -0.04134 2.29656 D44 -2.53044 0.00108 -0.00919 0.00550 -0.00291 -2.53336 D45 -1.34746 -0.00491 -0.01682 0.04054 0.01935 -1.32811 D46 0.06739 0.00132 0.00161 0.05775 0.05777 0.12516 D47 -0.21152 0.00179 -0.03976 -0.00483 -0.04536 -0.25688 D48 2.40780 0.00007 -0.04584 -0.01442 -0.06022 2.34758 D49 1.21769 0.00189 -0.00827 -0.01822 -0.02525 1.19245 D50 -2.97259 0.00234 -0.00509 -0.01564 -0.02059 -2.99318 D51 -0.85140 0.00007 -0.00879 -0.02188 -0.03001 -0.88141 D52 -0.19582 -0.00091 -0.02659 -0.05835 -0.08379 -0.27961 D53 1.89707 -0.00046 -0.02342 -0.05576 -0.07913 1.81795 D54 -2.26492 -0.00273 -0.02712 -0.06201 -0.08855 -2.35347 D55 0.24728 0.00127 0.04006 0.04197 0.08197 0.32925 D56 -1.84582 0.00160 0.03758 0.05502 0.09340 -1.75242 D57 2.33334 0.00046 0.03955 0.02530 0.06468 2.39802 Item Value Threshold Converged? Maximum Force 0.010823 0.000450 NO RMS Force 0.002529 0.000300 NO Maximum Displacement 0.226048 0.001800 NO RMS Displacement 0.070977 0.001200 NO Predicted change in Energy=-3.700418D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.097377 -1.140805 -0.020396 2 1 0 -0.007695 -2.207047 -0.138495 3 6 0 1.324371 -0.623460 0.156655 4 1 0 2.202850 -1.242310 0.079441 5 6 0 1.475404 0.833477 0.071562 6 1 0 2.451543 1.252232 -0.103481 7 6 0 0.349478 1.548305 -0.089102 8 1 0 0.412917 2.602338 -0.304156 9 6 0 -0.900148 1.084665 0.638209 10 1 0 -0.732161 1.305501 1.689562 11 1 0 -1.765386 1.659260 0.333302 12 6 0 -1.143930 -0.422117 0.461573 13 1 0 -1.938134 -0.614818 -0.231973 14 1 0 -1.462006 -0.860993 1.405224 15 6 0 -0.178639 -0.503866 -2.108008 16 1 0 0.665612 -1.074979 -2.419776 17 6 0 -0.288799 0.820970 -2.064752 18 1 0 0.403419 1.533122 -2.445371 19 8 0 -1.412898 -1.067392 -2.390672 20 8 0 -1.625368 1.155772 -2.214616 21 6 0 -2.264239 0.009629 -2.685124 22 1 0 -2.426075 0.065381 -3.761128 23 1 0 -3.205650 -0.124135 -2.173773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077895 0.000000 3 C 1.343319 2.090277 0.000000 4 H 2.110281 2.421719 1.077341 0.000000 5 C 2.409399 3.389467 1.467214 2.199576 0.000000 6 H 3.357920 4.244489 2.203727 2.513574 1.076496 7 C 2.701776 3.772623 2.393194 3.354241 1.343318 8 H 3.767121 4.830583 3.383617 4.258207 2.097358 9 C 2.526170 3.497872 2.845710 3.918626 2.455082 10 H 3.097823 4.025498 3.209364 4.206914 2.777422 11 H 3.381620 4.273219 3.845596 4.922444 3.354571 12 C 1.513159 2.199337 2.495200 3.466941 2.930791 13 H 2.112991 2.504102 3.285581 4.199818 3.720474 14 H 2.131283 2.511962 3.062555 3.915900 3.643934 15 C 2.200000 2.609412 2.720669 3.316885 3.045467 16 H 2.466627 2.634229 2.697375 2.938909 3.241100 17 C 2.859560 3.599774 3.102151 3.881109 2.770632 18 H 3.622713 4.413565 3.502790 4.161208 2.823758 19 O 2.811499 2.888894 3.765446 4.382429 4.244783 20 O 3.613408 4.270327 4.182051 5.066434 3.865911 21 C 3.741858 4.060906 4.621107 5.400468 4.718365 22 H 4.670736 4.912836 5.467117 6.155240 5.522773 23 H 4.071933 4.325251 5.118721 5.964827 5.279281 6 7 8 9 10 6 H 0.000000 7 C 2.122862 0.000000 8 H 2.453376 1.077616 0.000000 9 C 3.436861 1.518389 2.217097 0.000000 10 H 3.654287 2.095840 2.639678 1.087351 0.000000 11 H 4.258984 2.159487 2.457794 1.082481 1.741305 12 C 4.006265 2.532997 3.486752 1.536563 2.159207 13 H 4.771965 3.151616 3.985316 2.173218 2.972254 14 H 4.696571 3.364402 4.293247 2.165544 2.303740 15 C 3.744311 2.926824 3.640374 3.253570 4.242845 16 H 3.737738 3.523294 4.249984 4.057948 4.950466 17 C 3.397358 2.199910 2.601033 2.783752 3.811327 18 H 3.123805 2.356935 2.393348 3.377701 4.294069 19 O 5.054285 3.904492 4.599354 3.750784 4.768892 20 O 4.592102 2.927782 3.145952 2.944420 4.007848 21 C 5.517929 3.992289 4.422478 3.749799 4.812944 22 H 6.211131 4.835962 5.142633 4.766714 5.840999 23 H 6.179347 4.447678 4.901341 3.831942 4.804931 11 12 13 14 15 11 H 0.000000 12 C 2.175958 0.000000 13 H 2.349640 1.071867 0.000000 14 H 2.755491 1.088238 1.722705 0.000000 15 C 3.627241 2.746128 2.574421 3.757309 0.000000 16 H 4.578783 3.464512 3.431869 4.382143 1.065893 17 C 2.938316 2.942589 2.853222 4.030651 1.330112 18 H 3.527131 3.829827 3.872422 4.902926 2.145210 19 O 3.870260 2.936668 2.267306 3.801820 1.385949 20 O 2.600960 3.143804 2.676506 4.146959 2.204266 21 C 3.475778 3.367966 2.552299 4.258228 2.224065 22 H 4.443120 4.439905 3.627078 5.336552 2.847423 23 H 3.397099 3.359245 2.370222 4.048762 3.051445 16 17 18 19 20 16 H 0.000000 17 C 2.152107 0.000000 18 H 2.621372 1.063577 0.000000 19 O 2.078727 2.221652 3.172487 0.000000 20 O 3.204205 1.385990 2.076443 2.240223 0.000000 21 C 3.135412 2.223848 3.081381 1.404086 1.393979 22 H 3.557833 2.831353 3.448408 2.046425 2.054698 23 H 3.993907 3.068082 3.980659 2.037337 2.033991 21 22 23 21 C 0.000000 22 H 1.089534 0.000000 23 H 1.079642 1.778581 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.968280 -1.318155 0.460468 2 1 0 0.717489 -2.342941 0.681323 3 6 0 1.942005 -1.063718 -0.429266 4 1 0 2.398115 -1.859762 -0.994015 5 6 0 2.102926 0.317738 -0.896600 6 1 0 2.639045 0.505054 -1.811112 7 6 0 1.314923 1.243514 -0.325204 8 1 0 1.285466 2.241989 -0.729477 9 6 0 1.015925 1.109505 1.157411 10 1 0 1.939980 1.362360 1.671724 11 1 0 0.275215 1.832867 1.473422 12 6 0 0.592440 -0.319021 1.532908 13 1 0 -0.463691 -0.385685 1.703324 14 1 0 1.062506 -0.612722 2.469411 15 6 0 -0.735149 -0.784597 -0.825474 16 1 0 -0.474597 -1.543223 -1.527420 17 6 0 -0.657725 0.532901 -0.991008 18 1 0 -0.435374 1.052366 -1.892069 19 8 0 -1.797578 -1.089870 0.010533 20 8 0 -1.607201 1.134116 -0.179832 21 6 0 -2.477385 0.120828 0.219172 22 1 0 -3.391905 0.134447 -0.372903 23 1 0 -2.711455 0.227322 1.267741 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0015874 1.0687188 0.9922160 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 664.3397310324 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 8.13D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method2\diene+dioxole_opt631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999943 0.009763 0.002307 0.003655 Ang= 1.22 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=329172976. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -497.359125574 A.U. after 13 cycles NFock= 13 Conv=0.81D-08 -V/T= 2.0005 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 -0.016590256 -0.013489598 0.015621031 2 1 -0.000469181 -0.000531243 -0.000860845 3 6 0.029639382 0.051143618 0.002894289 4 1 -0.000221086 0.000294157 -0.000318046 5 6 0.015759079 -0.055425415 0.005767993 6 1 -0.000057811 -0.000333666 -0.000191496 7 6 -0.015459016 0.014611466 0.014006305 8 1 -0.000210162 0.000410872 0.000505545 9 6 -0.000816683 0.002147528 0.000341959 10 1 -0.000842291 0.000015963 -0.000115046 11 1 0.000153805 -0.000820234 -0.001307217 12 6 0.002269661 -0.000224088 0.001799791 13 1 -0.006386285 -0.001113058 -0.000827070 14 1 0.002522162 0.000499472 -0.000339751 15 6 -0.003264311 -0.039126021 -0.019548765 16 1 -0.000839057 0.000071436 0.000715269 17 6 -0.004949215 0.036461147 -0.017371232 18 1 0.000393471 0.001131487 -0.000374470 19 8 0.003007329 0.004543436 0.001523128 20 8 -0.002743348 0.001503562 -0.001672279 21 6 -0.000656578 -0.003423715 -0.000809297 22 1 0.000940033 0.001047758 0.000338484 23 1 -0.001179641 0.000605139 0.000221719 ------------------------------------------------------------------- Cartesian Forces: Max 0.055425415 RMS 0.013142436 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.042957476 RMS 0.006945436 Search for a local minimum. Step number 15 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 14 15 DE= -3.42D-03 DEPred=-3.70D-03 R= 9.24D-01 TightC=F SS= 1.41D+00 RLast= 6.63D-01 DXNew= 4.2213D+00 1.9894D+00 Trust test= 9.24D-01 RLast= 6.63D-01 DXMaxT set to 2.51D+00 ITU= 1 1 1 1 1 1 1 0 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00431 0.01298 0.01514 0.01583 0.02055 Eigenvalues --- 0.02121 0.02308 0.02483 0.02808 0.02953 Eigenvalues --- 0.03416 0.04169 0.04724 0.05317 0.05743 Eigenvalues --- 0.05910 0.06746 0.07398 0.08213 0.08735 Eigenvalues --- 0.09386 0.09876 0.10419 0.11330 0.12532 Eigenvalues --- 0.13613 0.13858 0.14376 0.14688 0.15358 Eigenvalues --- 0.15622 0.17766 0.20023 0.22567 0.24696 Eigenvalues --- 0.25974 0.27841 0.29946 0.30898 0.33287 Eigenvalues --- 0.33643 0.34063 0.34153 0.34406 0.34771 Eigenvalues --- 0.35028 0.35075 0.35080 0.35158 0.36936 Eigenvalues --- 0.37538 0.39840 0.41113 0.44044 0.45915 Eigenvalues --- 0.59329 0.719831000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.10276586D-03 EMin= 4.30623244D-03 Quartic linear search produced a step of 0.20880. Iteration 1 RMS(Cart)= 0.04201759 RMS(Int)= 0.00146899 Iteration 2 RMS(Cart)= 0.00322572 RMS(Int)= 0.00048488 Iteration 3 RMS(Cart)= 0.00001147 RMS(Int)= 0.00048486 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00048486 Iteration 1 RMS(Cart)= 0.00027954 RMS(Int)= 0.00005764 Iteration 2 RMS(Cart)= 0.00004176 RMS(Int)= 0.00006127 Iteration 3 RMS(Cart)= 0.00000646 RMS(Int)= 0.00006244 Iteration 4 RMS(Cart)= 0.00000102 RMS(Int)= 0.00006264 Iteration 5 RMS(Cart)= 0.00000016 RMS(Int)= 0.00006268 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03693 0.00067 -0.00026 0.00230 0.00204 2.03897 R2 2.53850 0.02570 0.00000 0.00000 0.00000 2.53850 R3 2.85946 0.00306 -0.00416 0.00969 0.00551 2.86496 R4 4.15740 0.02058 0.00000 0.00000 0.00000 4.15740 R5 2.03588 -0.00033 -0.00004 -0.00077 -0.00082 2.03506 R6 2.77263 -0.04296 0.00000 0.00000 0.00000 2.77263 R7 2.03428 -0.00015 -0.00008 -0.00018 -0.00026 2.03402 R8 2.53850 0.02538 0.00000 0.00000 0.00000 2.53850 R9 2.03640 0.00029 0.00011 0.00129 0.00140 2.03780 R10 2.86934 -0.00178 0.00025 -0.00390 -0.00385 2.86549 R11 4.15723 0.01836 0.00000 0.00000 0.00000 4.15723 R12 2.05480 -0.00024 -0.00026 -0.00078 -0.00104 2.05376 R13 2.04559 -0.00019 0.00015 -0.00079 -0.00063 2.04496 R14 2.90368 -0.00296 0.00336 -0.00052 0.00294 2.90662 R15 2.02553 0.00659 0.00402 0.01649 0.02064 2.04618 R16 2.05647 -0.00123 0.00126 -0.00310 -0.00184 2.05463 R17 4.28459 0.00001 0.04135 0.05773 0.09896 4.38355 R18 2.01425 -0.00091 -0.00117 -0.00004 -0.00120 2.01304 R19 2.51355 0.04054 0.00000 0.00000 0.00000 2.51355 R20 2.61906 -0.00472 0.00132 -0.00624 -0.00502 2.61405 R21 2.00987 0.00115 -0.00187 0.00584 0.00397 2.01384 R22 2.61914 0.00156 0.00217 0.00951 0.01160 2.63074 R23 2.65334 0.00325 0.00018 0.00087 0.00096 2.65430 R24 2.63424 0.00311 -0.00081 0.00098 -0.00024 2.63400 R25 2.05892 -0.00042 0.00021 -0.00078 -0.00057 2.05835 R26 2.04023 0.00106 0.00063 0.00255 0.00318 2.04341 A1 2.07652 -0.00027 -0.00117 0.00358 0.00256 2.07908 A2 2.00949 -0.00107 -0.00050 -0.00012 0.00005 2.00954 A3 2.12281 0.00139 -0.00049 -0.00345 -0.00499 2.11783 A4 2.11079 0.00032 0.00074 0.00284 0.00326 2.11405 A5 2.05874 -0.00060 0.00108 -0.01240 -0.01109 2.04765 A6 2.07408 -0.00003 0.00011 0.00110 0.00107 2.07515 A7 2.08179 -0.00141 -0.00018 -0.00247 -0.00242 2.07937 A8 2.03652 0.00199 0.00129 -0.00045 0.00045 2.03697 A9 2.13363 -0.00067 -0.00105 -0.00014 -0.00105 2.13257 A10 2.08865 -0.00054 -0.00105 -0.00455 -0.00532 2.08333 A11 2.06012 0.00183 0.00252 0.01442 0.01649 2.07661 A12 2.02941 -0.00153 -0.00021 -0.01043 -0.01033 2.01908 A13 1.84833 0.00013 -0.00302 0.01140 0.00858 1.85691 A14 1.93995 0.00217 -0.00075 -0.00523 -0.00576 1.93419 A15 1.95513 -0.00311 0.00421 -0.00703 -0.00370 1.95143 A16 1.86297 -0.00011 -0.00131 0.00449 0.00309 1.86606 A17 1.91221 0.00097 0.00038 0.00483 0.00523 1.91744 A18 1.94049 0.00009 0.00013 -0.00675 -0.00624 1.93425 A19 1.95219 -0.00212 0.00161 0.00373 0.00373 1.95592 A20 1.89268 0.00345 -0.00114 0.03512 0.03362 1.92630 A21 1.90120 -0.00028 -0.00365 -0.01808 -0.02073 1.88047 A22 1.94790 -0.00090 0.00901 -0.02676 -0.01616 1.93174 A23 1.92002 0.00058 -0.00203 -0.00280 -0.00519 1.91482 A24 1.84627 -0.00061 -0.00413 0.00939 0.00462 1.85089 A25 2.07178 0.00234 -0.02464 -0.04299 -0.06713 2.00465 A26 2.22533 0.00087 0.00424 -0.00232 0.00165 2.22699 A27 2.01292 0.00194 0.00019 0.00001 0.00009 2.01301 A28 1.91544 -0.00402 0.00270 0.00812 0.01020 1.92564 A29 2.21603 0.00255 0.00198 0.00749 0.00938 2.22541 A30 1.89331 -0.00586 -0.00456 -0.00951 -0.01375 1.87956 A31 2.01218 0.00217 0.00012 0.00391 0.00390 2.01608 A32 1.50170 0.00047 0.01000 0.01450 0.02467 1.52637 A33 1.47675 0.00463 0.00441 0.03514 0.04057 1.51732 A34 1.84507 0.00274 -0.00265 -0.00109 -0.00382 1.84125 A35 1.85443 0.00114 0.00113 0.00187 0.00242 1.85686 A36 1.85669 0.00625 -0.00202 -0.00243 -0.00479 1.85190 A37 1.91391 -0.00095 -0.00230 -0.00523 -0.00752 1.90639 A38 1.91170 -0.00084 -0.00363 0.01478 0.01120 1.92290 A39 1.93836 -0.00312 0.00287 -0.01413 -0.01145 1.92691 A40 1.91945 -0.00169 0.00346 0.00309 0.00676 1.92621 A41 1.92258 0.00052 0.00150 0.00405 0.00550 1.92807 D1 0.11200 0.00001 -0.00151 -0.00007 -0.00129 0.11071 D2 2.95162 -0.00116 0.00526 -0.03138 -0.02524 2.92638 D3 2.82917 -0.00011 -0.00775 -0.00002 -0.00763 2.82154 D4 -0.61440 -0.00129 -0.00098 -0.03134 -0.03157 -0.64597 D5 3.11570 -0.00003 0.01156 0.06115 0.07245 -3.09503 D6 -1.01198 -0.00016 0.02312 0.05440 0.07851 -0.93347 D7 0.98951 0.00081 0.01558 0.07463 0.09054 1.08005 D8 0.38337 -0.00006 0.01771 0.06023 0.07791 0.46128 D9 2.53887 -0.00019 0.02928 0.05347 0.08397 2.62284 D10 -1.74282 0.00078 0.02174 0.07370 0.09600 -1.64682 D11 -2.80552 0.00093 -0.00727 0.01297 0.00528 -2.80025 D12 0.07621 0.00047 -0.00717 0.00054 -0.00687 0.06934 D13 0.04059 -0.00015 -0.00052 -0.01730 -0.01766 0.02293 D14 2.92233 -0.00061 -0.00042 -0.02973 -0.02981 2.89252 D15 -2.98299 0.00039 0.00005 0.00399 0.00390 -2.97909 D16 0.65219 0.00132 -0.00264 0.00806 0.00489 0.65708 D17 -0.10960 -0.00019 0.00031 -0.00921 -0.00886 -0.11846 D18 -2.75761 0.00075 -0.00238 -0.00514 -0.00787 -2.76547 D19 1.25227 -0.00093 0.02103 0.03325 0.05448 1.30676 D20 -3.01414 0.00011 0.01734 0.04239 0.06008 -2.95406 D21 -0.83148 -0.00046 0.02009 0.02417 0.04482 -0.78667 D22 -1.41233 -0.00027 0.01871 0.03584 0.05439 -1.35794 D23 0.60444 0.00077 0.01502 0.04498 0.05999 0.66443 D24 2.78710 0.00020 0.01777 0.02676 0.04472 2.83182 D25 0.29909 -0.00054 -0.02479 -0.05380 -0.07885 0.22024 D26 -1.82494 -0.00285 -0.03059 -0.08269 -0.11333 -1.93827 D27 2.41443 -0.00191 -0.02975 -0.07617 -0.10609 2.30834 D28 -1.74673 0.00056 -0.02384 -0.06673 -0.09057 -1.83730 D29 2.41243 -0.00175 -0.02964 -0.09561 -0.12506 2.28737 D30 0.36862 -0.00081 -0.02880 -0.08909 -0.11782 0.25080 D31 2.48144 0.00004 -0.02254 -0.07119 -0.09384 2.38760 D32 0.35742 -0.00227 -0.02834 -0.10007 -0.12833 0.22909 D33 -1.68640 -0.00133 -0.02750 -0.09356 -0.12109 -1.80749 D34 -0.47475 0.00040 -0.02702 -0.02676 -0.05123 -0.52598 D35 1.68333 -0.00047 -0.02001 -0.01531 -0.03385 1.64949 D36 -2.51192 -0.00064 -0.01996 -0.02763 -0.04609 -2.55801 D37 -0.31574 -0.00046 0.01451 0.04857 0.06409 -0.25166 D38 -2.16953 -0.00271 0.01915 0.05488 0.07348 -2.09605 D39 0.14120 -0.00031 0.01569 0.01011 0.02563 0.16684 D40 2.66524 -0.00202 0.01103 0.01360 0.02462 2.68986 D41 -2.44271 0.00174 0.00275 -0.00193 0.00092 -2.44179 D42 0.08132 0.00003 -0.00191 0.00155 -0.00009 0.08123 D43 2.29656 -0.00377 -0.00863 -0.04698 -0.05606 2.24050 D44 -2.53336 0.00092 -0.00061 -0.00596 -0.00643 -2.53979 D45 -1.32811 -0.00563 0.00404 -0.03779 -0.03462 -1.36273 D46 0.12516 -0.00094 0.01206 0.00324 0.01501 0.14017 D47 -0.25688 0.00114 -0.00947 -0.00605 -0.01575 -0.27263 D48 2.34758 0.00024 -0.01257 -0.00087 -0.01346 2.33412 D49 1.19245 0.00145 -0.00527 0.01872 0.01367 1.20612 D50 -2.99318 0.00085 -0.00430 -0.00244 -0.00669 -2.99988 D51 -0.88141 0.00036 -0.00627 0.00859 0.00239 -0.87902 D52 -0.27961 -0.00005 -0.01750 -0.00684 -0.02403 -0.30365 D53 1.81795 -0.00065 -0.01652 -0.02801 -0.04440 1.77354 D54 -2.35347 -0.00114 -0.01849 -0.01698 -0.03531 -2.38878 D55 0.32925 0.00046 0.01712 0.00848 0.02565 0.35490 D56 -1.75242 -0.00047 0.01950 0.02407 0.04368 -1.70874 D57 2.39802 0.00214 0.01350 0.02632 0.03985 2.43787 Item Value Threshold Converged? Maximum Force 0.005642 0.000450 NO RMS Force 0.001334 0.000300 NO Maximum Displacement 0.187376 0.001800 NO RMS Displacement 0.042984 0.001200 NO Predicted change in Energy=-1.282211D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.117533 -1.142963 -0.027667 2 1 0 0.014606 -2.206365 -0.178565 3 6 0 1.342114 -0.625499 0.165050 4 1 0 2.225058 -1.234842 0.070998 5 6 0 1.476216 0.833601 0.089162 6 1 0 2.448872 1.262444 -0.079887 7 6 0 0.344404 1.535661 -0.085817 8 1 0 0.404358 2.591162 -0.298360 9 6 0 -0.920302 1.076915 0.613752 10 1 0 -0.807665 1.348189 1.660107 11 1 0 -1.782661 1.613552 0.240393 12 6 0 -1.124569 -0.442288 0.486838 13 1 0 -1.972369 -0.662274 -0.149776 14 1 0 -1.362851 -0.862888 1.460727 15 6 0 -0.200272 -0.511440 -2.110976 16 1 0 0.629185 -1.108624 -2.411216 17 6 0 -0.272253 0.816126 -2.071165 18 1 0 0.430282 1.516003 -2.461403 19 8 0 -1.445667 -1.052591 -2.374889 20 8 0 -1.611372 1.171457 -2.207243 21 6 0 -2.271929 0.040417 -2.683934 22 1 0 -2.397463 0.101046 -3.764208 23 1 0 -3.231412 -0.068066 -2.197221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078976 0.000000 3 C 1.343319 2.092722 0.000000 4 H 2.111833 2.427394 1.076910 0.000000 5 C 2.401348 3.383693 1.467214 2.199898 0.000000 6 H 3.350201 4.238871 2.202098 2.511831 1.076357 7 C 2.688843 3.757677 2.393527 3.352184 1.343318 8 H 3.754895 4.814824 3.382461 4.253197 2.094773 9 C 2.533057 3.504533 2.866718 3.941078 2.465298 10 H 3.148081 4.085548 3.279054 4.288908 2.819358 11 H 3.358715 4.242341 3.844898 4.919741 3.354321 12 C 1.516074 2.202828 2.494321 3.467141 2.924059 13 H 2.147945 2.516568 3.329605 4.242048 3.766626 14 H 2.117852 2.527765 3.008649 3.865590 3.580442 15 C 2.200000 2.579372 2.751774 3.341639 3.075769 16 H 2.438089 2.562709 2.716399 2.953664 3.277437 17 C 2.857594 3.577663 3.112092 3.877099 2.779291 18 H 3.618147 4.386361 3.509377 4.147460 2.839900 19 O 2.821562 2.878790 3.795447 4.414726 4.262237 20 O 3.618868 4.262514 4.192840 5.069404 3.862748 21 C 3.763731 4.068555 4.649887 5.425756 4.729459 22 H 4.672740 4.898883 5.472784 6.153137 5.512756 23 H 4.132529 4.379945 5.177662 6.023225 5.310584 6 7 8 9 10 6 H 0.000000 7 C 2.122138 0.000000 8 H 2.448114 1.078356 0.000000 9 C 3.444835 1.516353 2.208985 0.000000 10 H 3.693233 2.100157 2.617169 1.086800 0.000000 11 H 4.258137 2.153343 2.455408 1.082146 1.742591 12 C 3.999597 2.529447 3.486542 1.538119 2.163977 13 H 4.822531 3.194128 4.031843 2.171313 2.945195 14 H 4.628149 3.325591 4.260032 2.162418 2.288415 15 C 3.780206 2.930626 3.643803 3.235037 4.248320 16 H 3.790557 3.532822 4.266513 4.040783 4.967509 17 C 3.401310 2.199910 2.598344 2.774303 3.806855 18 H 3.132191 2.377220 2.415657 3.387249 4.306684 19 O 5.078765 3.891434 4.583831 3.707126 4.738353 20 O 4.584704 2.908291 3.118103 2.905947 3.953932 21 C 5.528144 3.978840 4.399975 3.711598 4.767078 22 H 6.197583 4.806924 5.105192 4.722379 5.788438 23 H 6.206367 4.451565 4.888353 3.814942 4.770671 11 12 13 14 15 11 H 0.000000 12 C 2.172625 0.000000 13 H 2.316810 1.082791 0.000000 14 H 2.792527 1.087263 1.733631 0.000000 15 C 3.542384 2.758215 2.647525 3.772555 0.000000 16 H 4.500920 3.452301 3.475835 4.361254 1.065257 17 C 2.874111 2.975471 2.961046 4.059895 1.330112 18 H 3.493756 3.865824 3.982618 4.925196 2.151958 19 O 3.749878 2.943647 2.319675 3.841197 1.383294 20 O 2.493132 3.177928 2.779579 4.201705 2.198321 21 C 3.356460 3.406352 2.646784 4.338271 2.219141 22 H 4.324637 4.470667 3.718532 5.412904 2.817084 23 H 3.296768 3.432637 2.475944 4.183759 3.064609 16 17 18 19 20 16 H 0.000000 17 C 2.152415 0.000000 18 H 2.632632 1.065678 0.000000 19 O 2.075927 2.227386 3.181877 0.000000 20 O 3.203198 1.392126 2.086063 2.236505 0.000000 21 C 3.132273 2.230675 3.086878 1.404593 1.393852 22 H 3.529091 2.809671 3.419875 2.041323 2.046426 23 H 4.004093 3.091004 3.998383 2.046885 2.039865 21 22 23 21 C 0.000000 22 H 1.089232 0.000000 23 H 1.081326 1.783120 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.991804 -1.318818 0.421072 2 1 0 0.732254 -2.350365 0.601997 3 6 0 1.973753 -1.034937 -0.450531 4 1 0 2.433317 -1.808232 -1.042606 5 6 0 2.111701 0.361802 -0.878089 6 1 0 2.649848 0.581935 -1.783894 7 6 0 1.293716 1.254794 -0.296738 8 1 0 1.250372 2.261172 -0.681673 9 6 0 0.963375 1.099273 1.175001 10 1 0 1.846549 1.417096 1.722840 11 1 0 0.159094 1.764360 1.461063 12 6 0 0.622189 -0.357108 1.533268 13 1 0 -0.427188 -0.453946 1.782000 14 1 0 1.170799 -0.653848 2.423838 15 6 0 -0.741023 -0.786927 -0.825684 16 1 0 -0.471043 -1.552600 -1.515342 17 6 0 -0.659813 0.529021 -1.001425 18 1 0 -0.444661 1.050849 -1.905348 19 8 0 -1.792023 -1.095014 0.019290 20 8 0 -1.609194 1.125417 -0.176197 21 6 0 -2.483127 0.112165 0.214168 22 1 0 -3.375786 0.119252 -0.409961 23 1 0 -2.749270 0.225501 1.256084 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0025957 1.0657984 0.9897666 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 663.8102617374 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 8.23D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method2\diene+dioxole_opt631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999956 -0.007507 0.000550 -0.005598 Ang= -1.07 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=329172976. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -497.360386473 A.U. after 12 cycles NFock= 12 Conv=0.79D-08 -V/T= 2.0005 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 -0.020099306 -0.016349687 0.013774254 2 1 -0.000354870 -0.000042945 0.001063690 3 6 0.026605267 0.051789058 -0.000212878 4 1 -0.000071322 0.000060988 0.000259316 5 6 0.015708291 -0.055536730 0.005561354 6 1 -0.000059148 0.000072169 0.000159486 7 6 -0.014991067 0.018500430 0.013708986 8 1 0.000030198 0.000152849 0.000243681 9 6 -0.000252770 0.001520140 -0.000489029 10 1 -0.000293547 0.000137619 -0.000081566 11 1 0.000741831 -0.000117376 -0.000248412 12 6 -0.001533939 -0.000628006 -0.000177407 13 1 0.001705483 -0.002416900 0.001739656 14 1 0.000672031 0.000075651 -0.000430031 15 6 0.000732610 -0.039383783 -0.017134676 16 1 -0.000671025 0.000248659 -0.000710510 17 6 -0.010635771 0.035248766 -0.017661334 18 1 -0.000465183 0.000032339 0.000734494 19 8 0.001295391 0.004563128 0.002793229 20 8 -0.000878754 0.003347025 -0.001329785 21 6 0.002741893 -0.002059056 -0.002094544 22 1 -0.000779988 0.000379015 0.000120866 23 1 0.000853695 0.000406646 0.000411160 ------------------------------------------------------------------- Cartesian Forces: Max 0.055536730 RMS 0.013168082 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.041211418 RMS 0.006672883 Search for a local minimum. Step number 16 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 15 16 DE= -1.26D-03 DEPred=-1.28D-03 R= 9.83D-01 TightC=F SS= 1.41D+00 RLast= 4.70D-01 DXNew= 4.2213D+00 1.4098D+00 Trust test= 9.83D-01 RLast= 4.70D-01 DXMaxT set to 2.51D+00 ITU= 1 1 1 1 1 1 1 1 0 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00374 0.01362 0.01572 0.01590 0.02058 Eigenvalues --- 0.02111 0.02357 0.02485 0.02841 0.02910 Eigenvalues --- 0.03453 0.04208 0.04764 0.05295 0.05706 Eigenvalues --- 0.05936 0.06910 0.07169 0.08205 0.08356 Eigenvalues --- 0.09333 0.09975 0.10491 0.11562 0.13242 Eigenvalues --- 0.13592 0.14176 0.14531 0.14539 0.15290 Eigenvalues --- 0.15597 0.17617 0.19991 0.22599 0.24109 Eigenvalues --- 0.26950 0.28061 0.30062 0.31675 0.33229 Eigenvalues --- 0.33701 0.34012 0.34147 0.34370 0.34448 Eigenvalues --- 0.35039 0.35077 0.35086 0.35108 0.36909 Eigenvalues --- 0.37318 0.39874 0.40947 0.44989 0.46021 Eigenvalues --- 0.58978 0.717061000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-9.42762420D-04 EMin= 3.73601174D-03 Quartic linear search produced a step of 0.15524. Iteration 1 RMS(Cart)= 0.02926882 RMS(Int)= 0.00068397 Iteration 2 RMS(Cart)= 0.00152372 RMS(Int)= 0.00020909 Iteration 3 RMS(Cart)= 0.00000147 RMS(Int)= 0.00020909 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020909 Iteration 1 RMS(Cart)= 0.00010668 RMS(Int)= 0.00002235 Iteration 2 RMS(Cart)= 0.00001613 RMS(Int)= 0.00002376 Iteration 3 RMS(Cart)= 0.00000251 RMS(Int)= 0.00002422 Iteration 4 RMS(Cart)= 0.00000040 RMS(Int)= 0.00002430 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03897 -0.00007 0.00032 0.00013 0.00045 2.03942 R2 2.53850 0.02493 0.00000 0.00000 0.00000 2.53850 R3 2.86496 -0.00075 0.00085 0.00100 0.00187 2.86684 R4 4.15740 0.01809 0.00000 0.00000 0.00000 4.15740 R5 2.03506 -0.00012 -0.00013 -0.00052 -0.00064 2.03442 R6 2.77263 -0.04121 0.00000 0.00000 0.00000 2.77263 R7 2.03402 -0.00005 -0.00004 -0.00021 -0.00025 2.03377 R8 2.53850 0.02477 0.00000 0.00000 0.00000 2.53850 R9 2.03780 0.00010 0.00022 0.00039 0.00061 2.03841 R10 2.86549 -0.00091 -0.00060 -0.00048 -0.00119 2.86430 R11 4.15723 0.01766 0.00000 0.00000 0.00000 4.15723 R12 2.05376 -0.00007 -0.00016 -0.00069 -0.00085 2.05290 R13 2.04496 -0.00056 -0.00010 -0.00182 -0.00192 2.04304 R14 2.90662 -0.00011 0.00046 0.00729 0.00772 2.91434 R15 2.04618 -0.00130 0.00320 -0.00298 0.00020 2.04638 R16 2.05463 -0.00056 -0.00029 -0.00201 -0.00230 2.05233 R17 4.38355 0.00111 0.01536 0.04853 0.06374 4.44729 R18 2.01304 -0.00046 -0.00019 -0.00571 -0.00590 2.00714 R19 2.51355 0.04010 0.00000 0.00000 0.00000 2.51355 R20 2.61405 -0.00364 -0.00078 -0.01087 -0.01163 2.60242 R21 2.01384 -0.00055 0.00062 0.00099 0.00160 2.01544 R22 2.63074 -0.00195 0.00180 0.00510 0.00680 2.63754 R23 2.65430 0.00289 0.00015 -0.00229 -0.00210 2.65219 R24 2.63400 0.00204 -0.00004 -0.00171 -0.00184 2.63215 R25 2.05835 -0.00001 -0.00009 0.00016 0.00007 2.05842 R26 2.04341 -0.00061 0.00049 0.00020 0.00070 2.04411 A1 2.07908 0.00064 0.00040 0.00096 0.00139 2.08047 A2 2.00954 -0.00059 0.00001 -0.00612 -0.00588 2.00365 A3 2.11783 -0.00013 -0.00077 -0.00173 -0.00300 2.11482 A4 2.11405 -0.00069 0.00051 0.00338 0.00378 2.11783 A5 2.04765 0.00157 -0.00172 0.00149 -0.00025 2.04740 A6 2.07515 -0.00074 0.00017 0.00223 0.00234 2.07749 A7 2.07937 -0.00116 -0.00038 -0.00127 -0.00152 2.07786 A8 2.03697 0.00236 0.00007 0.00350 0.00336 2.04033 A9 2.13257 -0.00118 -0.00016 -0.00270 -0.00278 2.12979 A10 2.08333 0.00030 -0.00083 -0.00262 -0.00328 2.08005 A11 2.07661 0.00000 0.00256 0.00456 0.00681 2.08342 A12 2.01908 -0.00030 -0.00160 -0.00545 -0.00688 2.01220 A13 1.85691 0.00045 0.00133 0.00079 0.00227 1.85917 A14 1.93419 0.00083 -0.00089 -0.00603 -0.00675 1.92744 A15 1.95143 -0.00243 -0.00057 0.00387 0.00274 1.95417 A16 1.86606 -0.00032 0.00048 0.00061 0.00103 1.86708 A17 1.91744 0.00019 0.00081 0.00155 0.00241 1.91985 A18 1.93425 0.00133 -0.00097 -0.00079 -0.00154 1.93271 A19 1.95592 -0.00092 0.00058 0.00254 0.00242 1.95834 A20 1.92630 -0.00067 0.00522 -0.00620 -0.00106 1.92524 A21 1.88047 -0.00016 -0.00322 -0.00344 -0.00622 1.87425 A22 1.93174 0.00209 -0.00251 -0.00256 -0.00442 1.92732 A23 1.91482 0.00009 -0.00081 0.00482 0.00391 1.91874 A24 1.85089 -0.00045 0.00072 0.00507 0.00556 1.85644 A25 2.00465 0.00203 -0.01042 -0.02612 -0.03668 1.96797 A26 2.22699 0.00213 0.00026 0.00301 0.00316 2.23014 A27 2.01301 0.00318 0.00001 -0.00327 -0.00324 2.00977 A28 1.92564 -0.00657 0.00158 -0.00524 -0.00373 1.92191 A29 2.22541 0.00112 0.00146 0.00410 0.00554 2.23095 A30 1.87956 -0.00218 -0.00213 0.00749 0.00542 1.88499 A31 2.01608 0.00041 0.00061 -0.00727 -0.00672 2.00936 A32 1.52637 0.00144 0.00383 0.01785 0.02163 1.54800 A33 1.51732 0.00369 0.00630 0.03834 0.04490 1.56222 A34 1.84125 0.00180 -0.00059 0.00262 0.00188 1.84314 A35 1.85686 -0.00104 0.00038 -0.01145 -0.01116 1.84569 A36 1.85190 0.00796 -0.00074 0.00387 0.00320 1.85510 A37 1.90639 -0.00062 -0.00117 0.00853 0.00731 1.91370 A38 1.92290 -0.00249 0.00174 -0.00237 -0.00064 1.92226 A39 1.92691 -0.00236 -0.00178 -0.00227 -0.00410 1.92281 A40 1.92621 -0.00270 0.00105 -0.00803 -0.00701 1.91921 A41 1.92807 0.00043 0.00085 0.00052 0.00136 1.92943 D1 0.11071 0.00001 -0.00020 0.00528 0.00517 0.11588 D2 2.92638 0.00036 -0.00392 0.02987 0.02628 2.95266 D3 2.82154 -0.00034 -0.00118 -0.01456 -0.01573 2.80581 D4 -0.64597 0.00001 -0.00490 0.01003 0.00538 -0.64059 D5 -3.09503 -0.00122 0.01125 0.01302 0.02420 -3.07083 D6 -0.93347 0.00033 0.01219 0.00695 0.01943 -0.91404 D7 1.08005 -0.00065 0.01406 0.00776 0.02199 1.10204 D8 0.46128 -0.00116 0.01209 0.03053 0.04259 0.50387 D9 2.62284 0.00039 0.01303 0.02446 0.03781 2.66065 D10 -1.64682 -0.00059 0.01490 0.02527 0.04038 -1.60645 D11 -2.80025 -0.00012 0.00082 -0.02498 -0.02432 -2.82456 D12 0.06934 -0.00024 -0.00107 -0.02721 -0.02837 0.04097 D13 0.02293 0.00022 -0.00274 -0.00072 -0.00342 0.01951 D14 2.89252 0.00010 -0.00463 -0.00295 -0.00747 2.88504 D15 -2.97909 0.00041 0.00061 -0.00378 -0.00324 -2.98234 D16 0.65708 0.00047 0.00076 0.00549 0.00604 0.66312 D17 -0.11846 0.00030 -0.00138 -0.00580 -0.00717 -0.12563 D18 -2.76547 0.00037 -0.00122 0.00347 0.00211 -2.76337 D19 1.30676 0.00013 0.00846 0.04116 0.04969 1.35644 D20 -2.95406 0.00043 0.00933 0.03924 0.04873 -2.90533 D21 -0.78667 0.00100 0.00696 0.03656 0.04373 -0.74294 D22 -1.35794 0.00003 0.00844 0.04945 0.05782 -1.30012 D23 0.66443 0.00033 0.00931 0.04753 0.05686 0.72129 D24 2.83182 0.00090 0.00694 0.04485 0.05186 2.88368 D25 0.22024 -0.00054 -0.01224 -0.04902 -0.06138 0.15886 D26 -1.93827 -0.00054 -0.01759 -0.04091 -0.05849 -1.99676 D27 2.30834 -0.00128 -0.01647 -0.04849 -0.06501 2.24333 D28 -1.83730 0.00029 -0.01406 -0.05341 -0.06747 -1.90477 D29 2.28737 0.00029 -0.01941 -0.04529 -0.06458 2.22279 D30 0.25080 -0.00045 -0.01829 -0.05287 -0.07111 0.17969 D31 2.38760 -0.00025 -0.01457 -0.05464 -0.06930 2.31830 D32 0.22909 -0.00025 -0.01992 -0.04652 -0.06641 0.16268 D33 -1.80749 -0.00099 -0.01880 -0.05410 -0.07293 -1.88042 D34 -0.52598 -0.00229 -0.00795 -0.04004 -0.04700 -0.57298 D35 1.64949 -0.00247 -0.00525 -0.04305 -0.04779 1.60169 D36 -2.55801 -0.00151 -0.00715 -0.03567 -0.04221 -2.60022 D37 -0.25166 -0.00296 0.00995 0.04141 0.05223 -0.19943 D38 -2.09605 -0.00445 0.01141 0.04234 0.05320 -2.04285 D39 0.16684 -0.00117 0.00398 -0.02447 -0.02060 0.14624 D40 2.68986 -0.00238 0.00382 -0.01949 -0.01572 2.67414 D41 -2.44179 0.00097 0.00014 -0.01152 -0.01133 -2.45312 D42 0.08123 -0.00023 -0.00001 -0.00654 -0.00645 0.07478 D43 2.24050 -0.00260 -0.00870 -0.02506 -0.03397 2.20653 D44 -2.53979 0.00153 -0.00100 0.01965 0.01865 -2.52113 D45 -1.36273 -0.00434 -0.00537 -0.03405 -0.03978 -1.40251 D46 0.14017 -0.00021 0.00233 0.01066 0.01285 0.15302 D47 -0.27263 0.00100 -0.00244 0.00102 -0.00148 -0.27411 D48 2.33412 0.00039 -0.00209 0.00908 0.00694 2.34106 D49 1.20612 0.00111 0.00212 0.01735 0.01944 1.22557 D50 -2.99988 0.00245 -0.00104 0.02130 0.02026 -2.97962 D51 -0.87902 0.00101 0.00037 0.02594 0.02628 -0.85273 D52 -0.30365 -0.00129 -0.00373 -0.01181 -0.01552 -0.31917 D53 1.77354 0.00005 -0.00689 -0.00785 -0.01471 1.75883 D54 -2.38878 -0.00139 -0.00548 -0.00321 -0.00869 -2.39747 D55 0.35490 0.00117 0.00398 0.00485 0.00881 0.36371 D56 -1.70874 -0.00145 0.00678 -0.00634 0.00042 -1.70831 D57 2.43787 0.00142 0.00619 -0.00004 0.00614 2.44400 Item Value Threshold Converged? Maximum Force 0.003734 0.000450 NO RMS Force 0.001070 0.000300 NO Maximum Displacement 0.123727 0.001800 NO RMS Displacement 0.029629 0.001200 NO Predicted change in Energy=-5.274068D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.119712 -1.153787 -0.028297 2 1 0 0.016154 -2.218958 -0.167544 3 6 0 1.344960 -0.631831 0.147305 4 1 0 2.230532 -1.235760 0.047145 5 6 0 1.468988 0.828966 0.088955 6 1 0 2.439823 1.265073 -0.070869 7 6 0 0.335911 1.528598 -0.087554 8 1 0 0.396885 2.587455 -0.284153 9 6 0 -0.935719 1.069389 0.597648 10 1 0 -0.856639 1.379616 1.635753 11 1 0 -1.793903 1.577871 0.180739 12 6 0 -1.114689 -0.460240 0.516435 13 1 0 -1.980928 -0.708056 -0.084303 14 1 0 -1.303398 -0.864088 1.506785 15 6 0 -0.203489 -0.506990 -2.106083 16 1 0 0.611768 -1.116290 -2.409792 17 6 0 -0.263419 0.821565 -2.082676 18 1 0 0.444603 1.515239 -2.476380 19 8 0 -1.451722 -1.033137 -2.354277 20 8 0 -1.600742 1.195565 -2.223181 21 6 0 -2.263524 0.062048 -2.687899 22 1 0 -2.382669 0.113610 -3.769406 23 1 0 -3.226651 -0.027126 -2.203649 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079214 0.000000 3 C 1.343319 2.093759 0.000000 4 H 2.113758 2.432332 1.076569 0.000000 5 C 2.401167 3.386201 1.467214 2.201089 0.000000 6 H 3.351956 4.245231 2.201039 2.512349 1.076223 7 C 2.691736 3.762023 2.395995 3.354014 1.343318 8 H 3.760210 4.822879 3.383609 4.253116 2.093060 9 C 2.539341 3.507820 2.880704 3.954986 2.469653 10 H 3.184408 4.118662 3.332931 4.346780 2.846812 11 H 3.341791 4.220605 3.838796 4.912275 3.348990 12 C 1.517065 2.199936 2.493105 3.465858 2.918934 13 H 2.148139 2.505611 3.334813 4.246427 3.780790 14 H 2.113207 2.525919 2.985955 3.841530 3.544404 15 C 2.200000 2.595576 2.736976 3.330459 3.065966 16 H 2.432086 2.568717 2.703889 2.944692 3.280637 17 C 2.875636 3.604258 3.109994 3.871501 2.777997 18 H 3.636256 4.411181 3.507745 4.138323 2.846274 19 O 2.809652 2.888361 3.773644 4.400782 4.238792 20 O 3.646496 4.301041 4.199493 5.073892 3.860519 21 C 3.772473 4.092934 4.641229 5.418608 4.714947 22 H 4.675907 4.916160 5.458161 6.137466 5.498540 23 H 4.147248 4.411987 5.176126 6.025589 5.295087 6 7 8 9 10 6 H 0.000000 7 C 2.120418 0.000000 8 H 2.442905 1.078679 0.000000 9 C 3.446664 1.515724 2.204072 0.000000 10 H 3.713804 2.100989 2.591570 1.086350 0.000000 11 H 4.252715 2.147211 2.456610 1.081132 1.742077 12 C 3.994520 2.534664 3.494889 1.542203 2.168994 13 H 4.841122 3.220306 4.068701 2.171826 2.929333 14 H 4.586287 3.309713 4.244004 2.167960 2.291383 15 C 3.777486 2.917024 3.640806 3.214233 4.241135 16 H 3.805685 3.530484 4.275774 4.026985 4.975158 17 C 3.398762 2.199910 2.605581 2.774445 3.806579 18 H 3.135278 2.391335 2.440857 3.399076 4.315236 19 O 5.063581 3.859554 4.561957 3.660702 4.700622 20 O 4.578586 2.902144 3.112507 2.900906 3.934328 21 C 5.515214 3.958488 4.385596 3.684104 4.733844 22 H 6.185586 4.790501 5.098315 4.698759 5.757368 23 H 6.190917 4.426057 4.863179 3.781267 4.726191 11 12 13 14 15 11 H 0.000000 12 C 2.174378 0.000000 13 H 2.308828 1.082898 0.000000 14 H 2.821729 1.086046 1.736362 0.000000 15 C 3.479312 2.776702 2.699502 3.793433 0.000000 16 H 4.444840 3.460327 3.506655 4.367040 1.062135 17 C 2.835035 3.020442 3.046814 4.099661 1.330112 18 H 3.474926 3.910352 4.067957 4.958055 2.155586 19 O 3.655237 2.946658 2.353406 3.867606 1.377141 20 O 2.441782 3.237813 2.888445 4.271210 2.205610 21 C 3.278315 3.443888 2.729769 4.401698 2.214962 22 H 4.253745 4.506164 3.796909 5.473473 2.810803 23 H 3.211555 3.470854 2.550906 4.262244 3.062564 16 17 18 19 20 16 H 0.000000 17 C 2.151335 0.000000 18 H 2.637674 1.066527 0.000000 19 O 2.065911 2.219404 3.178864 0.000000 20 O 3.205417 1.395725 2.085602 2.237522 0.000000 21 C 3.119796 2.223416 3.080658 1.403480 1.392876 22 H 3.511105 2.799550 3.410271 2.045552 2.042755 23 H 3.995276 3.084745 3.991413 2.045757 2.034437 21 22 23 21 C 0.000000 22 H 1.089271 0.000000 23 H 1.081695 1.784295 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 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 1.015589 -1.329905 0.369930 2 1 0 0.781822 -2.372135 0.524248 3 6 0 1.975505 -0.996656 -0.508712 4 1 0 2.441193 -1.736713 -1.136767 5 6 0 2.095579 0.420531 -0.869100 6 1 0 2.631055 0.688850 -1.763262 7 6 0 1.264831 1.277083 -0.252109 8 1 0 1.216191 2.299597 -0.592179 9 6 0 0.930234 1.064625 1.210876 10 1 0 1.785605 1.420390 1.778263 11 1 0 0.085316 1.675260 1.497381 12 6 0 0.664786 -0.420193 1.532189 13 1 0 -0.367861 -0.564919 1.824359 14 1 0 1.268929 -0.729326 2.380096 15 6 0 -0.731204 -0.766381 -0.842982 16 1 0 -0.465718 -1.512941 -1.550297 17 6 0 -0.676451 0.554149 -0.992649 18 1 0 -0.474329 1.103501 -1.884187 19 8 0 -1.761288 -1.104521 0.006198 20 8 0 -1.631433 1.123823 -0.149127 21 6 0 -2.479390 0.082245 0.219909 22 1 0 -3.372993 0.086815 -0.402958 23 1 0 -2.744307 0.174213 1.264622 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9910481 1.0682004 0.9926565 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 663.7200217821 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 8.06D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method2\diene+dioxole_opt631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999825 -0.017302 -0.002521 -0.006678 Ang= -2.14 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=329172976. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -497.360977164 A.U. after 12 cycles NFock= 12 Conv=0.59D-08 -V/T= 2.0005 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 -0.019213029 -0.015566723 0.014481085 2 1 0.000029093 0.000174586 -0.000153197 3 6 0.025327104 0.052897581 0.002292036 4 1 0.000063819 -0.000035636 -0.000019754 5 6 0.017437164 -0.056291195 0.004670357 6 1 0.000044791 0.000153952 -0.000030146 7 6 -0.015094605 0.018533282 0.014378700 8 1 -0.000028764 -0.000027284 -0.000334161 9 6 -0.000300535 -0.000220324 -0.001129560 10 1 -0.000143575 0.000078818 0.000160078 11 1 0.000119594 0.000298861 0.000226054 12 6 -0.000160500 0.001534698 -0.002399888 13 1 0.001451939 -0.002580803 0.001279891 14 1 0.000047878 0.000039087 0.000128620 15 6 -0.000070831 -0.037273116 -0.015955054 16 1 0.001798733 -0.000521438 -0.001227964 17 6 -0.010006271 0.039115454 -0.015877526 18 1 -0.000201607 -0.000715497 0.001296449 19 8 -0.004226279 0.002369127 0.000498806 20 8 0.003734349 0.000168730 -0.001134218 21 6 -0.000875186 -0.001083227 -0.000878193 22 1 -0.000500179 -0.000673562 0.000024107 23 1 0.000766896 -0.000375370 -0.000296521 ------------------------------------------------------------------- Cartesian Forces: Max 0.056291195 RMS 0.013261924 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.042285222 RMS 0.006679624 Search for a local minimum. Step number 17 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 16 17 DE= -5.91D-04 DEPred=-5.27D-04 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 3.03D-01 DXNew= 4.2213D+00 9.0844D-01 Trust test= 1.12D+00 RLast= 3.03D-01 DXMaxT set to 2.51D+00 ITU= 1 1 1 1 1 1 1 1 1 0 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00306 0.01321 0.01586 0.01662 0.01982 Eigenvalues --- 0.02073 0.02340 0.02474 0.02751 0.02879 Eigenvalues --- 0.03367 0.04034 0.04759 0.05182 0.05624 Eigenvalues --- 0.05836 0.06645 0.07165 0.08206 0.08726 Eigenvalues --- 0.09397 0.10126 0.10457 0.11828 0.13341 Eigenvalues --- 0.13589 0.14245 0.14449 0.14646 0.15319 Eigenvalues --- 0.15620 0.18244 0.20077 0.22534 0.24298 Eigenvalues --- 0.27172 0.29283 0.30050 0.32032 0.33319 Eigenvalues --- 0.33847 0.34083 0.34125 0.34403 0.35019 Eigenvalues --- 0.35064 0.35078 0.35085 0.36882 0.37245 Eigenvalues --- 0.37839 0.39821 0.41108 0.45218 0.49257 Eigenvalues --- 0.59067 0.660521000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.65894739D-04 EMin= 3.06386842D-03 Quartic linear search produced a step of 0.30104. Iteration 1 RMS(Cart)= 0.02882896 RMS(Int)= 0.00059002 Iteration 2 RMS(Cart)= 0.00137756 RMS(Int)= 0.00016396 Iteration 3 RMS(Cart)= 0.00000114 RMS(Int)= 0.00016396 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00016396 Iteration 1 RMS(Cart)= 0.00006720 RMS(Int)= 0.00001363 Iteration 2 RMS(Cart)= 0.00000981 RMS(Int)= 0.00001447 Iteration 3 RMS(Cart)= 0.00000152 RMS(Int)= 0.00001474 Iteration 4 RMS(Cart)= 0.00000024 RMS(Int)= 0.00001478 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03942 -0.00016 0.00014 -0.00029 -0.00015 2.03927 R2 2.53850 0.02490 0.00000 0.00000 0.00000 2.53850 R3 2.86684 -0.00033 0.00056 0.00023 0.00079 2.86763 R4 4.15740 0.01806 0.00000 0.00000 0.00000 4.15740 R5 2.03442 0.00007 -0.00019 0.00011 -0.00008 2.03434 R6 2.77263 -0.04229 0.00000 0.00000 0.00000 2.77263 R7 2.03377 0.00011 -0.00008 0.00031 0.00024 2.03400 R8 2.53850 0.02514 0.00000 0.00000 0.00000 2.53850 R9 2.03841 0.00003 0.00018 0.00033 0.00052 2.03893 R10 2.86430 -0.00030 -0.00036 -0.00113 -0.00154 2.86276 R11 4.15723 0.01770 0.00000 0.00000 0.00000 4.15723 R12 2.05290 0.00017 -0.00026 0.00035 0.00009 2.05299 R13 2.04304 -0.00004 -0.00058 -0.00051 -0.00109 2.04196 R14 2.91434 -0.00094 0.00232 0.00097 0.00323 2.91757 R15 2.04638 0.00033 0.00006 -0.00296 -0.00301 2.04337 R16 2.05233 0.00009 -0.00069 0.00007 -0.00062 2.05171 R17 4.44729 -0.00024 0.01919 0.01738 0.03635 4.48364 R18 2.00714 0.00203 -0.00178 0.00442 0.00264 2.00978 R19 2.51355 0.03982 0.00000 0.00000 0.00000 2.51355 R20 2.60242 0.00047 -0.00350 0.00457 0.00115 2.60357 R21 2.01544 -0.00108 0.00048 -0.00575 -0.00527 2.01017 R22 2.63754 -0.00382 0.00205 -0.00275 -0.00080 2.63674 R23 2.65219 0.00198 -0.00063 -0.00505 -0.00562 2.64658 R24 2.63215 0.00408 -0.00056 0.00522 0.00463 2.63678 R25 2.05842 0.00000 0.00002 0.00005 0.00007 2.05849 R26 2.04411 -0.00078 0.00021 -0.00124 -0.00103 2.04307 A1 2.08047 0.00002 0.00042 0.00157 0.00203 2.08250 A2 2.00365 -0.00016 -0.00177 0.00038 -0.00122 2.00243 A3 2.11482 0.00009 -0.00090 -0.00437 -0.00564 2.10919 A4 2.11783 -0.00102 0.00114 0.00093 0.00205 2.11988 A5 2.04740 0.00212 -0.00007 -0.00152 -0.00162 2.04577 A6 2.07749 -0.00116 0.00070 -0.00023 0.00049 2.07798 A7 2.07786 -0.00075 -0.00046 0.00094 0.00057 2.07842 A8 2.04033 0.00162 0.00101 -0.00013 0.00075 2.04108 A9 2.12979 -0.00087 -0.00084 -0.00150 -0.00229 2.12750 A10 2.08005 0.00007 -0.00099 -0.00128 -0.00215 2.07789 A11 2.08342 0.00002 0.00205 0.00647 0.00827 2.09169 A12 2.01220 -0.00005 -0.00207 -0.00249 -0.00442 2.00778 A13 1.85917 0.00002 0.00068 0.00106 0.00189 1.86107 A14 1.92744 0.00103 -0.00203 -0.00154 -0.00341 1.92403 A15 1.95417 -0.00180 0.00082 -0.00149 -0.00117 1.95299 A16 1.86708 -0.00037 0.00031 -0.00205 -0.00181 1.86528 A17 1.91985 0.00024 0.00073 0.00027 0.00108 1.92093 A18 1.93271 0.00091 -0.00046 0.00361 0.00332 1.93603 A19 1.95834 -0.00191 0.00073 0.00258 0.00277 1.96111 A20 1.92524 0.00119 -0.00032 0.00207 0.00170 1.92694 A21 1.87425 0.00010 -0.00187 -0.00619 -0.00774 1.86651 A22 1.92732 0.00184 -0.00133 0.00329 0.00233 1.92965 A23 1.91874 0.00013 0.00118 -0.00231 -0.00112 1.91761 A24 1.85644 -0.00137 0.00167 0.00011 0.00169 1.85813 A25 1.96797 0.00463 -0.01104 -0.01191 -0.02361 1.94436 A26 2.23014 0.00133 0.00095 -0.00422 -0.00331 2.22683 A27 2.00977 0.00350 -0.00097 0.00185 0.00087 2.01064 A28 1.92191 -0.00553 -0.00112 -0.00130 -0.00248 1.91943 A29 2.23095 0.00126 0.00167 0.00135 0.00304 2.23399 A30 1.88499 -0.00458 0.00163 0.00100 0.00255 1.88753 A31 2.00936 0.00223 -0.00202 -0.00391 -0.00590 2.00346 A32 1.54800 -0.00108 0.00651 0.00452 0.01072 1.55872 A33 1.56222 0.00247 0.01352 0.03708 0.05069 1.61291 A34 1.84314 0.00196 0.00057 0.00356 0.00396 1.84709 A35 1.84569 0.00303 -0.00336 0.00572 0.00223 1.84792 A36 1.85510 0.00551 0.00096 -0.00166 -0.00065 1.85445 A37 1.91370 -0.00137 0.00220 0.00033 0.00251 1.91621 A38 1.92226 -0.00193 -0.00019 -0.00580 -0.00600 1.91626 A39 1.92281 -0.00078 -0.00123 0.00435 0.00311 1.92592 A40 1.91921 -0.00153 -0.00211 0.00416 0.00201 1.92122 A41 1.92943 0.00026 0.00041 -0.00138 -0.00098 1.92845 D1 0.11588 -0.00015 0.00156 0.00057 0.00219 0.11806 D2 2.95266 -0.00054 0.00791 -0.00249 0.00562 2.95828 D3 2.80581 -0.00033 -0.00474 -0.00542 -0.01012 2.79570 D4 -0.64059 -0.00072 0.00162 -0.00847 -0.00668 -0.64726 D5 -3.07083 -0.00106 0.00729 0.02339 0.03069 -3.04014 D6 -0.91404 0.00083 0.00585 0.03102 0.03696 -0.87708 D7 1.10204 -0.00013 0.00662 0.02879 0.03553 1.13757 D8 0.50387 -0.00093 0.01282 0.02877 0.04160 0.54547 D9 2.66065 0.00096 0.01138 0.03640 0.04787 2.70853 D10 -1.60645 0.00001 0.01216 0.03416 0.04644 -1.56001 D11 -2.82456 0.00034 -0.00732 -0.00067 -0.00808 -2.83264 D12 0.04097 0.00020 -0.00854 -0.00357 -0.01215 0.02882 D13 0.01951 -0.00004 -0.00103 -0.00343 -0.00443 0.01508 D14 2.88504 -0.00017 -0.00225 -0.00633 -0.00850 2.87654 D15 -2.98234 0.00038 -0.00098 0.00376 0.00272 -2.97962 D16 0.66312 0.00032 0.00182 -0.00140 0.00026 0.66338 D17 -0.12563 0.00027 -0.00216 0.00119 -0.00097 -0.12660 D18 -2.76337 0.00022 0.00063 -0.00398 -0.00343 -2.76679 D19 1.35644 -0.00018 0.01496 0.02276 0.03773 1.39417 D20 -2.90533 -0.00008 0.01467 0.02014 0.03491 -2.87042 D21 -0.74294 0.00056 0.01316 0.02262 0.03587 -0.70707 D22 -1.30012 -0.00026 0.01741 0.01757 0.03492 -1.26520 D23 0.72129 -0.00017 0.01712 0.01495 0.03210 0.75339 D24 2.88368 0.00048 0.01561 0.01743 0.03306 2.91674 D25 0.15886 -0.00018 -0.01848 -0.03354 -0.05210 0.10677 D26 -1.99676 -0.00170 -0.01761 -0.04051 -0.05803 -2.05478 D27 2.24333 -0.00120 -0.01957 -0.04122 -0.06081 2.18252 D28 -1.90477 0.00078 -0.02031 -0.03410 -0.05443 -1.95921 D29 2.22279 -0.00075 -0.01944 -0.04106 -0.06036 2.16243 D30 0.17969 -0.00024 -0.02141 -0.04177 -0.06314 0.11655 D31 2.31830 0.00053 -0.02086 -0.03396 -0.05493 2.26338 D32 0.16268 -0.00099 -0.01999 -0.04092 -0.06086 0.10183 D33 -1.88042 -0.00049 -0.02196 -0.04163 -0.06364 -1.94406 D34 -0.57298 -0.00118 -0.01415 -0.03868 -0.05218 -0.62516 D35 1.60169 -0.00149 -0.01439 -0.03159 -0.04577 1.55593 D36 -2.60022 -0.00114 -0.01271 -0.03249 -0.04484 -2.64506 D37 -0.19943 -0.00034 0.01572 0.04818 0.06468 -0.13475 D38 -2.04285 -0.00226 0.01602 0.04565 0.06126 -1.98159 D39 0.14624 -0.00042 -0.00620 -0.02516 -0.03138 0.11485 D40 2.67414 -0.00195 -0.00473 -0.02929 -0.03405 2.64009 D41 -2.45312 0.00033 -0.00341 -0.01836 -0.02173 -2.47485 D42 0.07478 -0.00120 -0.00194 -0.02249 -0.02439 0.05039 D43 2.20653 -0.00115 -0.01023 -0.02143 -0.03174 2.17479 D44 -2.52113 0.00107 0.00562 0.01825 0.02388 -2.49725 D45 -1.40251 -0.00208 -0.01197 -0.02921 -0.04135 -1.44386 D46 0.15302 0.00013 0.00387 0.01047 0.01427 0.16729 D47 -0.27411 0.00199 -0.00045 0.02592 0.02550 -0.24861 D48 2.34106 0.00070 0.00209 0.02419 0.02628 2.36734 D49 1.22557 -0.00066 0.00585 0.02202 0.02780 1.25337 D50 -2.97962 0.00083 0.00610 0.02641 0.03246 -2.94715 D51 -0.85273 -0.00100 0.00791 0.02114 0.02899 -0.82374 D52 -0.31917 -0.00021 -0.00467 0.00701 0.00235 -0.31682 D53 1.75883 0.00128 -0.00443 0.01141 0.00702 1.76585 D54 -2.39747 -0.00054 -0.00261 0.00614 0.00355 -2.39392 D55 0.36371 0.00048 0.00265 -0.01958 -0.01695 0.34676 D56 -1.70831 -0.00066 0.00013 -0.02134 -0.02123 -1.72954 D57 2.44400 0.00054 0.00185 -0.02522 -0.02339 2.42061 Item Value Threshold Converged? Maximum Force 0.002604 0.000450 NO RMS Force 0.000721 0.000300 NO Maximum Displacement 0.107000 0.001800 NO RMS Displacement 0.029364 0.001200 NO Predicted change in Energy=-3.149377D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.131129 -1.160615 -0.029483 2 1 0 0.031441 -2.225825 -0.170618 3 6 0 1.353385 -0.632027 0.147124 4 1 0 2.243657 -1.228529 0.044628 5 6 0 1.465621 0.830062 0.097973 6 1 0 2.433585 1.275715 -0.053561 7 6 0 0.328992 1.521969 -0.085984 8 1 0 0.386200 2.582063 -0.278516 9 6 0 -0.951254 1.059251 0.578702 10 1 0 -0.906706 1.398952 1.609662 11 1 0 -1.804070 1.543834 0.125394 12 6 0 -1.101111 -0.476697 0.533188 13 1 0 -1.978954 -0.755998 -0.033030 14 1 0 -1.246776 -0.863195 1.537272 15 6 0 -0.216254 -0.509665 -2.102063 16 1 0 0.585484 -1.134300 -2.415349 17 6 0 -0.251338 0.819915 -2.088468 18 1 0 0.471711 1.498077 -2.474257 19 8 0 -1.477534 -1.011377 -2.337979 20 8 0 -1.577259 1.221391 -2.254667 21 6 0 -2.266689 0.090011 -2.692380 22 1 0 -2.394746 0.119288 -3.773737 23 1 0 -3.226669 0.026431 -2.199149 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079134 0.000000 3 C 1.343319 2.094920 0.000000 4 H 2.114919 2.436151 1.076525 0.000000 5 C 2.399981 3.386364 1.467214 2.201359 0.000000 6 H 3.352251 4.247915 2.201496 2.513355 1.076347 7 C 2.690465 3.760540 2.396543 3.353840 1.343318 8 H 3.759616 4.822165 3.383339 4.251491 2.091985 9 C 2.543471 3.509828 2.891028 3.965682 2.474856 10 H 3.211741 4.145904 3.372225 4.390647 2.869978 11 H 3.329118 4.203220 3.834627 4.906793 3.346805 12 C 1.517484 2.199424 2.489522 3.462862 2.912927 13 H 2.148529 2.494195 3.339507 4.249678 3.794449 14 H 2.107558 2.531302 2.957497 3.813736 3.506537 15 C 2.200000 2.595581 2.745465 3.343084 3.076317 16 H 2.428886 2.556796 2.721805 2.968149 3.309101 17 C 2.882395 3.610352 3.111453 3.869267 2.780032 18 H 3.627887 4.400913 3.490892 4.113266 2.837335 19 O 2.817662 2.906775 3.785993 4.423938 4.241099 20 O 3.680216 4.337566 4.218107 5.088051 3.866157 21 C 3.795341 4.123564 4.657151 5.438105 4.718462 22 H 4.694426 4.936437 5.475958 6.157216 5.513417 23 H 4.170292 4.450042 5.188011 6.044330 5.285847 6 7 8 9 10 6 H 0.000000 7 C 2.119199 0.000000 8 H 2.439044 1.078953 0.000000 9 C 3.450181 1.514907 2.200582 0.000000 10 H 3.733503 2.101737 2.576154 1.086398 0.000000 11 H 4.249898 2.143621 2.457304 1.080557 1.740489 12 C 3.988646 2.534410 3.496708 1.543913 2.171324 13 H 4.857858 3.243232 4.098398 2.173824 2.914097 14 H 4.544309 3.287402 4.222972 2.168407 2.288711 15 C 3.795469 2.913658 3.639650 3.191900 4.230419 16 H 3.847297 3.542244 4.291518 4.017160 4.984447 17 C 3.399620 2.199910 2.605292 2.767844 3.800126 18 H 3.123806 2.392653 2.450228 3.396757 4.311410 19 O 5.074072 3.840945 4.541773 3.615453 4.660407 20 O 4.575443 2.902985 3.100285 2.906226 3.926093 21 C 5.519224 3.947323 4.367480 3.656470 4.697919 22 H 6.204016 4.794349 5.100538 4.680911 5.729990 23 H 6.180836 4.398275 4.824200 3.736400 4.666163 11 12 13 14 15 11 H 0.000000 12 C 2.177842 0.000000 13 H 2.311906 1.081305 0.000000 14 H 2.845657 1.085718 1.735922 0.000000 15 C 3.420466 2.780038 2.729229 3.798911 0.000000 16 H 4.397471 3.459901 3.520639 4.365076 1.063532 17 C 2.799325 3.045718 3.113355 4.119435 1.330112 18 H 3.455353 3.926605 4.128705 4.961972 2.154728 19 O 3.564259 2.944686 2.372642 3.884942 1.377751 20 O 2.412489 3.298842 3.001183 4.339760 2.207301 21 C 3.204289 3.476208 2.805470 4.454074 2.216387 22 H 4.193025 4.536331 3.864182 5.521769 2.817074 23 H 3.119263 3.498114 2.619362 4.321140 3.059318 16 17 18 19 20 16 H 0.000000 17 C 2.150832 0.000000 18 H 2.635493 1.063738 0.000000 19 O 2.068124 2.217981 3.180485 0.000000 20 O 3.201961 1.395303 2.079195 2.236547 0.000000 21 C 3.116179 2.226905 3.086918 1.400508 1.395324 22 H 3.506918 2.815174 3.436027 2.044771 2.047069 23 H 3.990808 3.081308 3.989917 2.038577 2.037539 21 22 23 21 C 0.000000 22 H 1.089307 0.000000 23 H 1.081148 1.783269 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 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 1.043871 -1.340324 0.301221 2 1 0 0.827618 -2.392427 0.405356 3 6 0 1.995436 -0.946612 -0.561344 4 1 0 2.472459 -1.644015 -1.228416 5 6 0 2.092170 0.489882 -0.843909 6 1 0 2.626027 0.816054 -1.719770 7 6 0 1.241632 1.297655 -0.189241 8 1 0 1.177119 2.335219 -0.478101 9 6 0 0.892707 1.011895 1.256973 10 1 0 1.717265 1.388152 1.855968 11 1 0 0.014141 1.570178 1.546878 12 6 0 0.696655 -0.497701 1.514557 13 1 0 -0.315613 -0.699669 1.836650 14 1 0 1.346755 -0.821883 2.321440 15 6 0 -0.726035 -0.743467 -0.861187 16 1 0 -0.467586 -1.467779 -1.595814 17 6 0 -0.683170 0.580877 -0.977259 18 1 0 -0.476614 1.155583 -1.848227 19 8 0 -1.746837 -1.108615 -0.010994 20 8 0 -1.655578 1.122575 -0.135916 21 6 0 -2.483295 0.058945 0.225340 22 1 0 -3.385040 0.056258 -0.385755 23 1 0 -2.737049 0.125747 1.274162 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9900996 1.0652804 0.9900266 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 663.2842190269 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 8.08D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method2\diene+dioxole_opt631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999755 -0.021228 -0.000634 -0.006315 Ang= -2.54 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=329172976. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -497.361445315 A.U. after 12 cycles NFock= 12 Conv=0.46D-08 -V/T= 2.0005 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 -0.019524807 -0.015226918 0.014201230 2 1 0.000202401 0.000120364 -0.000166194 3 6 0.025023618 0.053127216 0.002095699 4 1 0.000070094 -0.000045278 -0.000051338 5 6 0.017617432 -0.056526776 0.004245244 6 1 -0.000006935 0.000054089 0.000044617 7 6 -0.015648751 0.019595636 0.014023081 8 1 0.000030636 -0.000085136 -0.000433900 9 6 0.000409879 -0.001047962 -0.000883619 10 1 -0.000150281 -0.000160700 0.000177730 11 1 -0.000263446 0.000366751 0.000163348 12 6 0.000699486 0.001827514 -0.001421353 13 1 0.000555829 -0.002494316 0.000201035 14 1 -0.000425562 0.000014622 0.000350584 15 6 0.000289336 -0.037944064 -0.015365589 16 1 0.000942948 -0.000239859 -0.000512548 17 6 -0.011010026 0.038362726 -0.016484303 18 1 0.001547317 0.000227198 0.000391479 19 8 -0.002583704 0.000755969 0.000000852 20 8 0.003027354 -0.000830491 -0.000695947 21 6 -0.000794997 -0.000204603 0.000215403 22 1 -0.000153642 -0.000026802 0.000132245 23 1 0.000145822 0.000380819 -0.000227754 ------------------------------------------------------------------- Cartesian Forces: Max 0.056526776 RMS 0.013294522 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.042158709 RMS 0.006624016 Search for a local minimum. Step number 18 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 16 17 18 DE= -4.68D-04 DEPred=-3.15D-04 R= 1.49D+00 TightC=F SS= 1.41D+00 RLast= 2.84D-01 DXNew= 4.2213D+00 8.5160D-01 Trust test= 1.49D+00 RLast= 2.84D-01 DXMaxT set to 2.51D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 0 1 0 Eigenvalues --- 0.00193 0.01117 0.01544 0.01619 0.01872 Eigenvalues --- 0.02072 0.02332 0.02478 0.02712 0.02993 Eigenvalues --- 0.03319 0.03990 0.04733 0.05187 0.05546 Eigenvalues --- 0.05785 0.06761 0.07182 0.08250 0.08800 Eigenvalues --- 0.09403 0.10075 0.10631 0.11934 0.13363 Eigenvalues --- 0.13834 0.14353 0.14569 0.15057 0.15318 Eigenvalues --- 0.15659 0.17766 0.20180 0.22440 0.24752 Eigenvalues --- 0.27134 0.29306 0.30050 0.32014 0.33321 Eigenvalues --- 0.33816 0.34097 0.34273 0.34405 0.35018 Eigenvalues --- 0.35066 0.35079 0.35082 0.36877 0.37510 Eigenvalues --- 0.38410 0.39831 0.42366 0.45358 0.48958 Eigenvalues --- 0.59232 0.657691000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 RFO step: Lambda=-2.63630283D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.16572 -1.16572 Iteration 1 RMS(Cart)= 0.06381074 RMS(Int)= 0.00241683 Iteration 2 RMS(Cart)= 0.00559452 RMS(Int)= 0.00059480 Iteration 3 RMS(Cart)= 0.00002309 RMS(Int)= 0.00059470 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00059470 Iteration 1 RMS(Cart)= 0.00016919 RMS(Int)= 0.00002888 Iteration 2 RMS(Cart)= 0.00001997 RMS(Int)= 0.00003047 Iteration 3 RMS(Cart)= 0.00000297 RMS(Int)= 0.00003096 Iteration 4 RMS(Cart)= 0.00000046 RMS(Int)= 0.00003104 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03927 -0.00012 -0.00018 -0.00020 -0.00038 2.03889 R2 2.53850 0.02485 0.00000 0.00000 0.00000 2.53850 R3 2.86763 -0.00078 0.00092 -0.00195 -0.00107 2.86655 R4 4.15740 0.01702 0.00000 0.00000 0.00000 4.15740 R5 2.03434 0.00009 -0.00010 0.00002 -0.00008 2.03426 R6 2.77263 -0.04216 0.00000 0.00000 0.00000 2.77263 R7 2.03400 0.00001 0.00027 -0.00024 0.00003 2.03403 R8 2.53850 0.02532 0.00000 0.00000 0.00000 2.53850 R9 2.03893 0.00000 0.00060 0.00036 0.00097 2.03989 R10 2.86276 -0.00022 -0.00180 0.00191 -0.00002 2.86274 R11 4.15723 0.01762 0.00000 0.00000 0.00000 4.15723 R12 2.05299 0.00011 0.00010 -0.00007 0.00003 2.05302 R13 2.04196 0.00030 -0.00127 0.00131 0.00005 2.04200 R14 2.91757 -0.00134 0.00377 0.00211 0.00548 2.92305 R15 2.04337 0.00108 -0.00351 0.00300 -0.00111 2.04226 R16 2.05171 0.00038 -0.00072 0.00121 0.00048 2.05219 R17 4.48364 0.00008 0.04237 0.02119 0.06254 4.54618 R18 2.00978 0.00100 0.00308 -0.00013 0.00295 2.01273 R19 2.51355 0.03967 0.00000 0.00000 0.00000 2.51355 R20 2.60357 0.00036 0.00134 0.00126 0.00308 2.60665 R21 2.01017 0.00105 -0.00615 0.00631 0.00017 2.01034 R22 2.63674 -0.00389 -0.00093 -0.00564 -0.00679 2.62995 R23 2.64658 0.00346 -0.00655 0.00222 -0.00417 2.64241 R24 2.63678 0.00302 0.00539 -0.00069 0.00462 2.64140 R25 2.05849 -0.00011 0.00008 -0.00086 -0.00079 2.05771 R26 2.04307 -0.00026 -0.00121 0.00096 -0.00024 2.04283 A1 2.08250 -0.00003 0.00237 -0.00135 0.00131 2.08381 A2 2.00243 0.00000 -0.00142 0.00042 -0.00059 2.00184 A3 2.10919 0.00007 -0.00657 -0.00100 -0.00858 2.10061 A4 2.11988 -0.00099 0.00239 -0.00003 0.00248 2.12236 A5 2.04577 0.00209 -0.00189 0.00270 0.00049 2.04626 A6 2.07798 -0.00114 0.00057 -0.00082 -0.00008 2.07790 A7 2.07842 -0.00091 0.00066 -0.00058 0.00030 2.07872 A8 2.04108 0.00186 0.00087 0.00243 0.00294 2.04401 A9 2.12750 -0.00093 -0.00267 -0.00162 -0.00413 2.12338 A10 2.07789 0.00027 -0.00251 0.00236 0.00016 2.07805 A11 2.09169 -0.00047 0.00964 0.00042 0.00922 2.10091 A12 2.00778 0.00030 -0.00516 0.00335 -0.00145 2.00633 A13 1.86107 0.00032 0.00221 -0.00144 0.00140 1.86247 A14 1.92403 0.00072 -0.00397 0.00056 -0.00293 1.92111 A15 1.95299 -0.00144 -0.00137 0.00804 0.00488 1.95787 A16 1.86528 -0.00028 -0.00211 -0.00282 -0.00516 1.86012 A17 1.92093 -0.00012 0.00126 -0.00689 -0.00524 1.91570 A18 1.93603 0.00084 0.00387 0.00183 0.00627 1.94230 A19 1.96111 -0.00184 0.00323 -0.00268 -0.00108 1.96003 A20 1.92694 0.00116 0.00198 -0.00074 0.00116 1.92810 A21 1.86651 0.00033 -0.00902 0.00467 -0.00353 1.86298 A22 1.92965 0.00140 0.00271 0.00366 0.00708 1.93673 A23 1.91761 0.00001 -0.00131 -0.00108 -0.00217 1.91544 A24 1.85813 -0.00105 0.00197 -0.00391 -0.00196 1.85618 A25 1.94436 0.00433 -0.02753 -0.01261 -0.04416 1.90020 A26 2.22683 0.00162 -0.00386 -0.00282 -0.00693 2.21991 A27 2.01064 0.00325 0.00102 0.00157 0.00230 2.01294 A28 1.91943 -0.00556 -0.00290 -0.00813 -0.01109 1.90834 A29 2.23399 0.00074 0.00355 -0.00434 -0.00080 2.23319 A30 1.88753 -0.00426 0.00297 0.00876 0.01135 1.89888 A31 2.00346 0.00266 -0.00688 0.00559 -0.00117 2.00229 A32 1.55872 -0.00015 0.01249 0.00491 0.01537 1.57409 A33 1.61291 0.00109 0.05909 0.03343 0.09240 1.70532 A34 1.84709 0.00150 0.00462 0.00736 0.01140 1.85850 A35 1.84792 0.00297 0.00260 0.00181 0.00390 1.85182 A36 1.85445 0.00568 -0.00076 -0.00049 -0.00134 1.85310 A37 1.91621 -0.00109 0.00292 0.00261 0.00558 1.92178 A38 1.91626 -0.00121 -0.00699 0.00985 0.00285 1.91911 A39 1.92592 -0.00161 0.00362 -0.00838 -0.00464 1.92128 A40 1.92122 -0.00181 0.00235 -0.00271 -0.00045 1.92077 A41 1.92845 0.00021 -0.00114 -0.00074 -0.00191 1.92654 D1 0.11806 -0.00031 0.00255 0.00106 0.00367 0.12173 D2 2.95828 -0.00065 0.00655 0.00779 0.01459 2.97287 D3 2.79570 -0.00023 -0.01179 -0.00355 -0.01526 2.78044 D4 -0.64726 -0.00057 -0.00778 0.00317 -0.00434 -0.65161 D5 -3.04014 -0.00098 0.03578 0.01565 0.05153 -2.98862 D6 -0.87708 0.00037 0.04309 0.01793 0.06084 -0.81624 D7 1.13757 -0.00010 0.04141 0.01551 0.05716 1.19473 D8 0.54547 -0.00105 0.04850 0.02050 0.06901 0.61448 D9 2.70853 0.00030 0.05581 0.02277 0.07832 2.78685 D10 -1.56001 -0.00017 0.05413 0.02036 0.07464 -1.48537 D11 -2.83264 0.00019 -0.00942 -0.01235 -0.02192 -2.85457 D12 0.02882 0.00012 -0.01416 -0.01173 -0.02596 0.00286 D13 0.01508 -0.00014 -0.00517 -0.00567 -0.01084 0.00424 D14 2.87654 -0.00021 -0.00991 -0.00505 -0.01487 2.86167 D15 -2.97962 0.00038 0.00317 0.00655 0.00958 -2.97004 D16 0.66338 0.00009 0.00031 -0.00792 -0.00791 0.65547 D17 -0.12660 0.00033 -0.00113 0.00739 0.00624 -0.12036 D18 -2.76679 0.00004 -0.00399 -0.00708 -0.01125 -2.77805 D19 1.39417 -0.00003 0.04398 0.02678 0.07073 1.46490 D20 -2.87042 0.00017 0.04069 0.02294 0.06394 -2.80648 D21 -0.70707 0.00075 0.04181 0.03147 0.07341 -0.63366 D22 -1.26520 -0.00032 0.04071 0.01310 0.05364 -1.21157 D23 0.75339 -0.00011 0.03742 0.00926 0.04684 0.80023 D24 2.91674 0.00047 0.03854 0.01779 0.05631 2.97306 D25 0.10677 0.00008 -0.06073 -0.03412 -0.09504 0.01172 D26 -2.05478 -0.00113 -0.06764 -0.03394 -0.10109 -2.15587 D27 2.18252 -0.00069 -0.07089 -0.03070 -0.10161 2.08091 D28 -1.95921 0.00067 -0.06345 -0.03289 -0.09643 -2.05564 D29 2.16243 -0.00054 -0.07036 -0.03271 -0.10248 2.05995 D30 0.11655 -0.00009 -0.07361 -0.02946 -0.10300 0.01355 D31 2.26338 0.00058 -0.06403 -0.02621 -0.09062 2.17275 D32 0.10183 -0.00063 -0.07094 -0.02603 -0.09666 0.00516 D33 -1.94406 -0.00018 -0.07418 -0.02278 -0.09719 -2.04124 D34 -0.62516 -0.00053 -0.06083 -0.04736 -0.10664 -0.73180 D35 1.55593 -0.00107 -0.05335 -0.04871 -0.10208 1.45384 D36 -2.64506 -0.00092 -0.05227 -0.05032 -0.10198 -2.74704 D37 -0.13475 0.00063 0.07540 0.06796 0.14563 0.01088 D38 -1.98159 -0.00086 0.07142 0.06042 0.13080 -1.85079 D39 0.11485 -0.00050 -0.03658 -0.03943 -0.07588 0.03897 D40 2.64009 -0.00141 -0.03969 -0.01907 -0.05877 2.58132 D41 -2.47485 0.00028 -0.02533 -0.02084 -0.04612 -2.52097 D42 0.05039 -0.00063 -0.02844 -0.00048 -0.02901 0.02138 D43 2.17479 -0.00074 -0.03700 -0.03238 -0.06938 2.10541 D44 -2.49725 0.00034 0.02784 0.00375 0.03157 -2.46568 D45 -1.44386 -0.00154 -0.04821 -0.04948 -0.09782 -1.54168 D46 0.16729 -0.00046 0.01664 -0.01335 0.00314 0.17043 D47 -0.24861 0.00143 0.02973 0.01421 0.04424 -0.20436 D48 2.36734 0.00031 0.03064 0.02742 0.05823 2.42557 D49 1.25337 0.00010 0.03241 0.03699 0.06901 1.32238 D50 -2.94715 0.00087 0.03784 0.02813 0.06570 -2.88145 D51 -0.82374 -0.00036 0.03380 0.03524 0.06880 -0.75494 D52 -0.31682 -0.00011 0.00274 0.02209 0.02487 -0.29194 D53 1.76585 0.00065 0.00818 0.01324 0.02156 1.78741 D54 -2.39392 -0.00058 0.00413 0.02035 0.02466 -2.36926 D55 0.34676 0.00049 -0.01976 -0.02374 -0.04342 0.30334 D56 -1.72954 -0.00066 -0.02475 -0.02206 -0.04680 -1.77634 D57 2.42061 0.00136 -0.02727 -0.01373 -0.04104 2.37957 Item Value Threshold Converged? Maximum Force 0.002492 0.000450 NO RMS Force 0.000501 0.000300 NO Maximum Displacement 0.276409 0.001800 NO RMS Displacement 0.066902 0.001200 NO Predicted change in Energy=-3.808748D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.157686 -1.175031 -0.026202 2 1 0 0.078040 -2.242385 -0.162242 3 6 0 1.369305 -0.620807 0.145030 4 1 0 2.272858 -1.196546 0.040457 5 6 0 1.449279 0.843751 0.107726 6 1 0 2.408817 1.312368 -0.027336 7 6 0 0.302661 1.514618 -0.091541 8 1 0 0.342804 2.575959 -0.284381 9 6 0 -0.988599 1.026826 0.532653 10 1 0 -1.011509 1.415258 1.546995 11 1 0 -1.835312 1.458142 0.018161 12 6 0 -1.076239 -0.517227 0.561808 13 1 0 -1.966444 -0.863641 0.056349 14 1 0 -1.154546 -0.860953 1.588968 15 6 0 -0.238493 -0.530210 -2.091934 16 1 0 0.525991 -1.193549 -2.423541 17 6 0 -0.211576 0.799539 -2.107434 18 1 0 0.556710 1.434078 -2.480026 19 8 0 -1.530206 -0.963510 -2.307395 20 8 0 -1.505141 1.271956 -2.308341 21 6 0 -2.269201 0.162825 -2.682233 22 1 0 -2.428586 0.164568 -3.759395 23 1 0 -3.216454 0.172701 -2.161446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078933 0.000000 3 C 1.343319 2.095542 0.000000 4 H 2.116332 2.439691 1.076485 0.000000 5 C 2.400339 3.387833 1.467214 2.201277 0.000000 6 H 3.354809 4.252880 2.201695 2.513510 1.076363 7 C 2.694345 3.764376 2.398694 3.354029 1.343318 8 H 3.764419 4.827158 3.384879 4.249990 2.092505 9 C 2.544497 3.508325 2.902526 3.977782 2.481396 10 H 3.248317 4.181741 3.432104 4.458502 2.907506 11 H 3.302667 4.169816 3.822001 4.891312 3.342758 12 C 1.516915 2.198358 2.482965 3.456838 2.904597 13 H 2.148419 2.475607 3.345751 4.252383 3.819029 14 H 2.104607 2.548403 2.917610 3.775924 3.446736 15 C 2.200000 2.599124 2.756307 3.361247 3.094325 16 H 2.425536 2.532625 2.763470 3.020404 3.377923 17 C 2.892543 3.622285 3.096798 3.843202 2.768994 18 H 3.603876 4.372371 3.431294 4.027180 2.800290 19 O 2.845621 2.970464 3.813003 4.475490 4.239850 20 O 3.736428 4.411665 4.226584 5.087596 3.840486 21 C 3.838508 4.200587 4.673994 5.467288 4.698364 22 H 4.734982 5.001610 5.503210 6.196377 5.518491 23 H 4.214317 4.547873 5.194099 6.070895 5.231492 6 7 8 9 10 6 H 0.000000 7 C 2.116818 0.000000 8 H 2.435393 1.079464 0.000000 9 C 3.455077 1.514896 2.199998 0.000000 10 H 3.766661 2.102787 2.556429 1.086414 0.000000 11 H 4.246875 2.141530 2.466827 1.080582 1.737189 12 C 3.979965 2.540988 3.506781 1.546813 2.170088 13 H 4.887220 3.290413 4.156870 2.181034 2.885707 14 H 4.475859 3.254366 4.190925 2.169574 2.281087 15 C 3.829610 2.911313 3.640528 3.142528 4.198119 16 H 3.945434 3.580820 4.338058 3.995389 4.993489 17 C 3.384710 2.199910 2.605096 2.761428 3.791287 18 H 3.075841 2.403308 2.484050 3.410289 4.321639 19 O 5.088633 3.796120 4.486490 3.510078 4.558937 20 O 4.530307 2.870755 3.035085 2.897956 3.889451 21 C 5.500343 3.892750 4.288995 3.566781 4.586583 22 H 6.216604 4.768175 5.056790 4.608549 5.632948 23 H 6.123474 4.297606 4.686933 3.598755 4.489796 11 12 13 14 15 11 H 0.000000 12 C 2.184908 0.000000 13 H 2.325796 1.080720 0.000000 14 H 2.882547 1.085973 1.734389 0.000000 15 C 3.309967 2.782864 2.777068 3.807569 0.000000 16 H 4.309191 3.454976 3.531420 4.362918 1.065090 17 C 2.754711 3.099413 3.244639 4.160506 1.330112 18 H 3.458799 3.965711 4.251942 4.975166 2.154389 19 O 3.371306 2.938976 2.405736 3.915773 1.379381 20 O 2.357179 3.409235 3.219523 4.456594 2.213375 21 C 3.026257 3.522702 2.940259 4.531416 2.225427 22 H 4.036736 4.578916 3.978780 5.592839 2.838952 23 H 2.882811 3.531661 2.748662 4.402898 3.060583 16 17 18 19 20 16 H 0.000000 17 C 2.148564 0.000000 18 H 2.628414 1.063827 0.000000 19 O 2.072283 2.210681 3.183308 0.000000 20 O 3.196480 1.391708 2.075329 2.235606 0.000000 21 C 3.117655 2.229264 3.105277 1.398302 1.397767 22 H 3.515468 2.836775 3.487181 2.046448 2.045633 23 H 3.992647 3.070038 3.991157 2.038555 2.039248 21 22 23 21 C 0.000000 22 H 1.088891 0.000000 23 H 1.081020 1.781641 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 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 1.108149 -1.350058 0.149773 2 1 0 0.943260 -2.416227 0.135983 3 6 0 2.032392 -0.815256 -0.665253 4 1 0 2.536342 -1.405774 -1.411003 5 6 0 2.069628 0.647740 -0.770005 6 1 0 2.596501 1.100474 -1.592193 7 6 0 1.177703 1.336759 -0.039099 8 1 0 1.067290 2.396953 -0.209516 9 6 0 0.805666 0.871135 1.353629 10 1 0 1.563871 1.261749 2.026563 11 1 0 -0.132256 1.315189 1.654918 12 6 0 0.756524 -0.671236 1.459961 13 1 0 -0.210014 -1.004086 1.810632 14 1 0 1.481648 -1.011759 2.193158 15 6 0 -0.711234 -0.702688 -0.904151 16 1 0 -0.470924 -1.378954 -1.691129 17 6 0 -0.693254 0.626418 -0.952631 18 1 0 -0.469649 1.247720 -1.786725 19 8 0 -1.720096 -1.115363 -0.058816 20 8 0 -1.683967 1.119396 -0.108644 21 6 0 -2.475519 0.022127 0.242352 22 1 0 -3.396548 0.024477 -0.338496 23 1 0 -2.697355 0.048330 1.300041 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9845663 1.0662669 0.9915267 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 663.1549653804 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 8.03D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method2\diene+dioxole_opt631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998751 -0.048103 -0.000054 -0.013526 Ang= -5.73 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=329172976. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -497.361933255 A.U. after 12 cycles NFock= 12 Conv=0.84D-08 -V/T= 2.0005 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 -0.019417383 -0.015307014 0.013839574 2 1 0.000474424 0.000005797 -0.000430495 3 6 0.024610488 0.053787053 0.002619331 4 1 0.000057351 -0.000012331 -0.000113672 5 6 0.018658875 -0.056603054 0.004453791 6 1 0.000099466 -0.000065934 -0.000018639 7 6 -0.016846076 0.018329302 0.012746844 8 1 -0.000137129 -0.000388286 -0.000259552 9 6 0.000365088 -0.001456645 0.000424587 10 1 -0.000172730 -0.000108545 0.000186285 11 1 -0.000128652 0.000303595 0.000120164 12 6 0.000860426 0.002580906 -0.001019544 13 1 0.000101520 -0.001456199 -0.000756078 14 1 -0.000150882 0.000055503 0.000297290 15 6 -0.002219762 -0.036460484 -0.015346166 16 1 -0.000093419 -0.000326008 0.000493638 17 6 -0.007491748 0.040368861 -0.017023004 18 1 0.001270203 -0.000078663 0.000129509 19 8 -0.003250679 -0.002385624 0.000017700 20 8 0.002556050 -0.001597361 -0.000670136 21 6 0.001017167 0.001136895 0.000172807 22 1 -0.000195823 -0.000383404 -0.000004284 23 1 0.000033224 0.000061640 0.000140050 ------------------------------------------------------------------- Cartesian Forces: Max 0.056603054 RMS 0.013325831 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.043056372 RMS 0.006735842 Search for a local minimum. Step number 19 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 18 19 DE= -4.88D-04 DEPred=-3.81D-04 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 5.28D-01 DXNew= 4.2213D+00 1.5831D+00 Trust test= 1.28D+00 RLast= 5.28D-01 DXMaxT set to 2.51D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 0 1 0 Eigenvalues --- 0.00168 0.00914 0.01520 0.01628 0.01878 Eigenvalues --- 0.02078 0.02347 0.02476 0.02755 0.03096 Eigenvalues --- 0.03234 0.03947 0.04668 0.05181 0.05494 Eigenvalues --- 0.05824 0.06748 0.07169 0.08224 0.08836 Eigenvalues --- 0.09456 0.10077 0.10652 0.11973 0.13339 Eigenvalues --- 0.13958 0.14334 0.14615 0.15319 0.15357 Eigenvalues --- 0.15695 0.17879 0.20254 0.22745 0.24645 Eigenvalues --- 0.27290 0.29354 0.30044 0.32078 0.33322 Eigenvalues --- 0.33823 0.34097 0.34274 0.34405 0.35017 Eigenvalues --- 0.35065 0.35080 0.35104 0.36812 0.37541 Eigenvalues --- 0.38772 0.39793 0.41926 0.45427 0.47581 Eigenvalues --- 0.59536 0.643491000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 RFO step: Lambda=-2.78887395D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.87224 0.85064 -0.72288 Iteration 1 RMS(Cart)= 0.02415313 RMS(Int)= 0.00057105 Iteration 2 RMS(Cart)= 0.00059927 RMS(Int)= 0.00041561 Iteration 3 RMS(Cart)= 0.00000054 RMS(Int)= 0.00041561 Iteration 1 RMS(Cart)= 0.00010640 RMS(Int)= 0.00001807 Iteration 2 RMS(Cart)= 0.00001227 RMS(Int)= 0.00001905 Iteration 3 RMS(Cart)= 0.00000183 RMS(Int)= 0.00001935 Iteration 4 RMS(Cart)= 0.00000028 RMS(Int)= 0.00001939 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03889 0.00001 -0.00006 0.00001 -0.00005 2.03884 R2 2.53850 0.02490 0.00000 0.00000 0.00000 2.53850 R3 2.86655 -0.00042 0.00071 -0.00087 -0.00022 2.86633 R4 4.15740 0.01693 0.00000 0.00000 0.00000 4.15740 R5 2.03426 0.00007 -0.00005 0.00005 0.00000 2.03426 R6 2.77263 -0.04306 0.00000 0.00000 0.00000 2.77263 R7 2.03403 0.00006 0.00017 -0.00004 0.00012 2.03415 R8 2.53850 0.02549 0.00000 0.00000 0.00000 2.53850 R9 2.03989 -0.00034 0.00025 -0.00073 -0.00048 2.03941 R10 2.86274 -0.00031 -0.00111 0.00228 0.00112 2.86386 R11 4.15723 0.01735 0.00000 0.00000 0.00000 4.15723 R12 2.05302 0.00014 0.00006 0.00022 0.00028 2.05330 R13 2.04200 0.00016 -0.00079 0.00122 0.00043 2.04244 R14 2.92305 -0.00265 0.00163 -0.00437 -0.00301 2.92004 R15 2.04226 0.00160 -0.00203 0.00057 -0.00186 2.04040 R16 2.05219 0.00027 -0.00051 0.00102 0.00051 2.05270 R17 4.54618 0.00002 0.01829 -0.01277 0.00483 4.55101 R18 2.01273 -0.00002 0.00153 -0.00215 -0.00062 2.01211 R19 2.51355 0.04067 0.00000 0.00000 0.00000 2.51355 R20 2.60665 0.00098 0.00044 0.00438 0.00518 2.61183 R21 2.01034 0.00083 -0.00383 0.00528 0.00145 2.01179 R22 2.62995 -0.00443 0.00029 -0.00747 -0.00739 2.62255 R23 2.64241 0.00343 -0.00353 0.00157 -0.00179 2.64062 R24 2.64140 0.00258 0.00275 -0.00169 0.00104 2.64243 R25 2.05771 0.00003 0.00015 -0.00060 -0.00046 2.05725 R26 2.04283 0.00004 -0.00072 0.00179 0.00108 2.04391 A1 2.08381 -0.00054 0.00130 -0.00237 -0.00088 2.08293 A2 2.00184 0.00030 -0.00081 0.00312 0.00264 2.00448 A3 2.10061 0.00029 -0.00298 0.00209 -0.00164 2.09897 A4 2.12236 -0.00075 0.00117 0.00002 0.00126 2.12362 A5 2.04626 0.00152 -0.00124 -0.00187 -0.00332 2.04294 A6 2.07790 -0.00086 0.00036 -0.00027 0.00023 2.07812 A7 2.07872 -0.00108 0.00037 -0.00058 -0.00008 2.07864 A8 2.04401 0.00179 0.00017 -0.00032 -0.00038 2.04363 A9 2.12338 -0.00072 -0.00113 0.00007 -0.00096 2.12242 A10 2.07805 0.00011 -0.00158 0.00164 0.00028 2.07834 A11 2.10091 0.00026 0.00480 -0.00281 0.00147 2.10239 A12 2.00633 -0.00030 -0.00301 0.00182 -0.00093 2.00540 A13 1.86247 0.00078 0.00119 0.00133 0.00298 1.86545 A14 1.92111 0.00069 -0.00209 0.00002 -0.00174 1.91937 A15 1.95787 -0.00219 -0.00147 0.00217 -0.00053 1.95735 A16 1.86012 -0.00038 -0.00065 -0.00206 -0.00287 1.85725 A17 1.91570 0.00015 0.00145 -0.00240 -0.00067 1.91503 A18 1.94230 0.00102 0.00160 0.00070 0.00270 1.94500 A19 1.96003 -0.00145 0.00214 -0.00261 -0.00162 1.95841 A20 1.92810 0.00023 0.00108 -0.00889 -0.00778 1.92032 A21 1.86298 0.00021 -0.00515 0.00518 0.00056 1.86354 A22 1.93673 0.00205 0.00078 0.00713 0.00830 1.94503 A23 1.91544 -0.00020 -0.00053 0.00055 0.00022 1.91567 A24 1.85618 -0.00091 0.00147 -0.00133 0.00012 1.85630 A25 1.90020 0.00398 -0.01143 0.00748 -0.00673 1.89348 A26 2.21991 0.00166 -0.00151 0.00306 0.00148 2.22139 A27 2.01294 0.00227 0.00034 -0.00162 -0.00136 2.01158 A28 1.90834 -0.00453 -0.00038 -0.00152 -0.00200 1.90634 A29 2.23319 0.00095 0.00230 -0.00563 -0.00319 2.23000 A30 1.89888 -0.00499 0.00039 0.00438 0.00433 1.90321 A31 2.00229 0.00300 -0.00411 0.00566 0.00177 2.00406 A32 1.57409 -0.00038 0.00578 -0.00394 0.00054 1.57463 A33 1.70532 0.00170 0.02484 0.01996 0.04472 1.75004 A34 1.85850 -0.00014 0.00141 -0.00107 -0.00016 1.85833 A35 1.85182 0.00288 0.00111 0.00281 0.00339 1.85522 A36 1.85310 0.00703 -0.00030 0.00374 0.00336 1.85646 A37 1.92178 -0.00164 0.00110 0.00052 0.00162 1.92340 A38 1.91911 -0.00189 -0.00470 0.00293 -0.00173 1.91738 A39 1.92128 -0.00167 0.00284 -0.00307 -0.00012 1.92116 A40 1.92077 -0.00211 0.00151 -0.00349 -0.00206 1.91871 A41 1.92654 0.00046 -0.00047 -0.00049 -0.00094 1.92560 D1 0.12173 -0.00021 0.00111 -0.00222 -0.00104 0.12069 D2 2.97287 -0.00065 0.00220 -0.01047 -0.00804 2.96483 D3 2.78044 -0.00003 -0.00536 0.00523 -0.00004 2.78040 D4 -0.65161 -0.00047 -0.00427 -0.00302 -0.00704 -0.65864 D5 -2.98862 -0.00097 0.01560 0.00733 0.02306 -2.96555 D6 -0.81624 0.00082 0.01895 0.00803 0.02686 -0.78938 D7 1.19473 -0.00002 0.01838 0.00481 0.02338 1.21810 D8 0.61448 -0.00093 0.02126 0.00164 0.02297 0.63745 D9 2.78685 0.00087 0.02460 0.00234 0.02676 2.81362 D10 -1.48537 0.00003 0.02403 -0.00088 0.02328 -1.46209 D11 -2.85457 0.00039 -0.00304 0.00231 -0.00085 -2.85542 D12 0.00286 0.00023 -0.00547 -0.00077 -0.00627 -0.00340 D13 0.00424 -0.00004 -0.00182 -0.00566 -0.00746 -0.00322 D14 2.86167 -0.00019 -0.00425 -0.00874 -0.01287 2.84880 D15 -2.97004 0.00052 0.00074 0.00454 0.00516 -2.96487 D16 0.65547 0.00044 0.00120 0.00254 0.00351 0.65897 D17 -0.12036 0.00031 -0.00150 0.00127 -0.00024 -0.12060 D18 -2.77805 0.00023 -0.00104 -0.00074 -0.00190 -2.77994 D19 1.46490 -0.00008 0.01824 -0.00510 0.01311 1.47801 D20 -2.80648 0.00026 0.01707 -0.00680 0.01047 -2.79601 D21 -0.63366 0.00051 0.01655 -0.00430 0.01230 -0.62136 D22 -1.21157 -0.00025 0.01839 -0.00705 0.01123 -1.20034 D23 0.80023 0.00008 0.01722 -0.00874 0.00860 0.80883 D24 2.97306 0.00034 0.01670 -0.00624 0.01042 2.98348 D25 0.01172 0.00037 -0.02552 0.00265 -0.02291 -0.01119 D26 -2.15587 -0.00041 -0.02903 0.01085 -0.01777 -2.17364 D27 2.08091 -0.00041 -0.03098 0.00786 -0.02308 2.05783 D28 -2.05564 0.00067 -0.02703 0.00120 -0.02587 -2.08151 D29 2.05995 -0.00011 -0.03054 0.00940 -0.02073 2.03923 D30 0.01355 -0.00011 -0.03249 0.00640 -0.02604 -0.01249 D31 2.17275 0.00042 -0.02813 0.00482 -0.02355 2.14920 D32 0.00516 -0.00036 -0.03164 0.01302 -0.01841 -0.01325 D33 -2.04124 -0.00036 -0.03358 0.01002 -0.02372 -2.06497 D34 -0.73180 -0.00061 -0.02410 -0.01479 -0.03787 -0.76967 D35 1.45384 -0.00083 -0.02004 -0.01950 -0.03967 1.41418 D36 -2.74704 -0.00048 -0.01938 -0.01570 -0.03470 -2.78174 D37 0.01088 -0.00209 0.02815 0.02017 0.04990 0.06078 D38 -1.85079 -0.00197 0.02757 0.02093 0.04768 -1.80310 D39 0.03897 -0.00017 -0.01299 -0.02174 -0.03466 0.00431 D40 2.58132 -0.00141 -0.01710 -0.01110 -0.02826 2.55306 D41 -2.52097 0.00055 -0.00981 -0.02079 -0.03053 -2.55150 D42 0.02138 -0.00068 -0.01393 -0.01015 -0.02413 -0.00275 D43 2.10541 -0.00167 -0.01408 -0.02660 -0.04065 2.06475 D44 -2.46568 -0.00001 0.01323 -0.00699 0.00620 -2.45948 D45 -1.54168 -0.00217 -0.01740 -0.02569 -0.04315 -1.58482 D46 0.17043 -0.00051 0.00992 -0.00608 0.00370 0.17413 D47 -0.20436 0.00144 0.01278 0.02191 0.03490 -0.16946 D48 2.42557 0.00006 0.01156 0.02672 0.03834 2.46391 D49 1.32238 -0.00008 0.01128 0.02119 0.03214 1.35452 D50 -2.88145 0.00113 0.01507 0.01998 0.03483 -2.84662 D51 -0.75494 -0.00061 0.01217 0.02163 0.03358 -0.72136 D52 -0.29194 -0.00018 -0.00148 0.01946 0.01799 -0.27396 D53 1.78741 0.00103 0.00232 0.01825 0.02068 1.80809 D54 -2.36926 -0.00071 -0.00059 0.01991 0.01943 -2.34983 D55 0.30334 0.00053 -0.00670 -0.02479 -0.03153 0.27181 D56 -1.77634 -0.00070 -0.00937 -0.02593 -0.03536 -1.81170 D57 2.37957 0.00121 -0.01167 -0.02101 -0.03275 2.34681 Item Value Threshold Converged? Maximum Force 0.002936 0.000450 NO RMS Force 0.000661 0.000300 NO Maximum Displacement 0.113697 0.001800 NO RMS Displacement 0.024281 0.001200 NO Predicted change in Energy=-1.821987D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.167455 -1.178199 -0.022816 2 1 0 0.095051 -2.244986 -0.166912 3 6 0 1.376079 -0.617711 0.149191 4 1 0 2.283613 -1.186029 0.038670 5 6 0 1.443550 0.847479 0.112013 6 1 0 2.399283 1.324256 -0.021983 7 6 0 0.292208 1.507851 -0.094927 8 1 0 0.324004 2.568324 -0.292608 9 6 0 -0.999413 1.012585 0.524047 10 1 0 -1.040165 1.414119 1.532869 11 1 0 -1.845388 1.428531 -0.004602 12 6 0 -1.067476 -0.530334 0.573752 13 1 0 -1.954099 -0.902345 0.082495 14 1 0 -1.127785 -0.862188 1.606301 15 6 0 -0.249353 -0.529386 -2.083232 16 1 0 0.501852 -1.210175 -2.408707 17 6 0 -0.202075 0.799427 -2.118148 18 1 0 0.588530 1.414510 -2.478670 19 8 0 -1.551238 -0.944091 -2.291493 20 8 0 -1.477759 1.291908 -2.354936 21 6 0 -2.269394 0.187823 -2.685991 22 1 0 -2.447903 0.164497 -3.759653 23 1 0 -3.207730 0.232867 -2.149958 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078907 0.000000 3 C 1.343319 2.094989 0.000000 4 H 2.117065 2.439971 1.076484 0.000000 5 C 2.397909 3.385201 1.467214 2.201418 0.000000 6 H 3.353109 4.250880 2.201700 2.513681 1.076428 7 C 2.689912 3.758702 2.398413 3.352690 1.343318 8 H 3.759485 4.820391 3.384208 4.247938 2.092464 9 C 2.541687 3.505288 2.905400 3.980924 2.482962 10 H 3.255552 4.191303 3.446903 4.476707 2.916977 11 H 3.293464 4.157688 3.819504 4.887376 3.341905 12 C 1.516799 2.200019 2.481703 3.456306 2.901176 13 H 2.142003 2.462499 3.342986 4.247423 3.821881 14 H 2.105121 2.559637 2.907280 3.768286 3.430397 15 C 2.200000 2.595030 2.762887 3.368912 3.095283 16 H 2.409422 2.502392 2.767332 3.027360 3.387442 17 C 2.904818 3.628231 3.104783 3.843507 2.772004 18 H 3.595923 4.356565 3.414060 3.996637 2.786435 19 O 2.855802 2.986041 3.825265 4.493804 4.237371 20 O 3.774512 4.446437 4.249904 5.100729 3.849337 21 C 3.859630 4.225508 4.687922 5.480977 4.695734 22 H 4.754669 5.017969 5.523925 6.215981 5.531696 23 H 4.231751 4.580458 5.198161 6.079326 5.208519 6 7 8 9 10 6 H 0.000000 7 C 2.116316 0.000000 8 H 2.434692 1.079209 0.000000 9 C 3.456360 1.515487 2.199700 0.000000 10 H 3.775638 2.105641 2.554508 1.086560 0.000000 11 H 4.245987 2.140973 2.467456 1.080812 1.735629 12 C 3.976534 2.539699 3.505492 1.545219 2.168306 13 H 4.890870 3.299458 4.168453 2.184800 2.881817 14 H 4.457808 3.244633 4.181144 2.168532 2.279177 15 C 3.834059 2.897755 3.623656 3.120604 4.180764 16 H 3.964851 3.575639 4.334347 3.974356 4.980036 17 C 3.381777 2.199910 2.595834 2.768100 3.796073 18 H 3.053241 2.403903 2.485986 3.420441 4.329561 19 O 5.089469 3.772958 4.455236 3.472802 4.521957 20 O 4.524950 2.878725 3.021388 2.931788 3.914263 21 C 5.494084 3.875292 4.256851 3.549285 4.562191 22 H 6.229802 4.768965 5.047995 4.600811 5.617301 23 H 6.095737 4.254211 4.623555 3.554564 4.433612 11 12 13 14 15 11 H 0.000000 12 C 2.185587 0.000000 13 H 2.335035 1.079734 0.000000 14 H 2.890910 1.086243 1.733895 0.000000 15 C 3.271310 2.780088 2.781300 3.807237 0.000000 16 H 4.272239 3.438028 3.511772 4.347079 1.064761 17 C 2.750150 3.124661 3.287620 4.182036 1.330112 18 H 3.470614 3.980208 4.288630 4.981574 2.153405 19 O 3.308433 2.935106 2.408290 3.921584 1.382120 20 O 2.382832 3.473631 3.314019 4.522612 2.213575 21 C 2.984792 3.547714 2.992055 4.563942 2.226717 22 H 4.007644 4.600735 4.017971 5.620521 2.850523 23 H 2.808584 3.547077 2.800740 4.431118 3.055728 16 17 18 19 20 16 H 0.000000 17 C 2.149055 0.000000 18 H 2.627048 1.064594 0.000000 19 O 2.073576 2.211367 3.190085 0.000000 20 O 3.190951 1.387795 2.073618 2.238105 0.000000 21 C 3.116262 2.229420 3.116965 1.397356 1.398316 22 H 3.523611 2.853317 3.524681 2.046574 2.045841 23 H 3.988774 3.058752 3.989477 2.036965 2.038722 21 22 23 21 C 0.000000 22 H 1.088650 0.000000 23 H 1.081589 1.781327 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 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 1.138933 -1.345736 0.065142 2 1 0 0.988341 -2.410661 -0.020290 3 6 0 2.050971 -0.745039 -0.717070 4 1 0 2.559039 -1.276364 -1.503440 5 6 0 2.058197 0.722117 -0.727893 6 1 0 2.573783 1.237219 -1.520066 7 6 0 1.149862 1.344054 0.041928 8 1 0 1.014110 2.409466 -0.063708 9 6 0 0.785380 0.786205 1.403053 10 1 0 1.524188 1.161310 2.105955 11 1 0 -0.168166 1.183130 1.721414 12 6 0 0.787739 -0.758930 1.419026 13 1 0 -0.159288 -1.151604 1.757807 14 1 0 1.536049 -1.117794 2.119863 15 6 0 -0.702802 -0.662988 -0.925750 16 1 0 -0.459087 -1.307262 -1.737680 17 6 0 -0.706189 0.667119 -0.925771 18 1 0 -0.470886 1.319756 -1.733272 19 8 0 -1.703767 -1.120633 -0.089755 20 8 0 -1.716977 1.117432 -0.088215 21 6 0 -2.476344 -0.006954 0.250022 22 1 0 -3.408908 -0.010802 -0.311645 23 1 0 -2.677714 -0.009874 1.312696 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9851142 1.0625862 0.9886832 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 662.7808319817 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 8.16D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method2\diene+dioxole_opt631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999598 -0.027581 -0.000837 -0.006582 Ang= -3.25 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=329172976. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -497.362063184 A.U. after 12 cycles NFock= 12 Conv=0.50D-08 -V/T= 2.0005 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 -0.019012987 -0.015720398 0.014133700 2 1 0.000279627 -0.000028614 -0.000004099 3 6 0.023882289 0.054177745 0.001643823 4 1 0.000066240 -0.000007035 0.000078720 5 6 0.019095266 -0.056078917 0.004364607 6 1 0.000088515 -0.000076182 0.000012389 7 6 -0.017308900 0.019103013 0.013173582 8 1 -0.000077206 -0.000134098 0.000066631 9 6 0.000257812 -0.000840044 -0.000327778 10 1 -0.000013885 -0.000094465 -0.000032941 11 1 -0.000370644 0.000297270 -0.000175250 12 6 0.001511237 0.000897577 -0.000827465 13 1 -0.001051387 -0.000542387 -0.000882151 14 1 -0.000020261 0.000079448 0.000149434 15 6 -0.003735376 -0.037905263 -0.014940425 16 1 -0.000065409 -0.000259466 0.000238158 17 6 -0.003971473 0.038806297 -0.017685601 18 1 0.000404105 -0.000351126 -0.000016285 19 8 -0.001076606 -0.001283681 -0.000245370 20 8 0.001734957 -0.000795835 0.001130652 21 6 -0.000654283 0.000878880 0.000372670 22 1 -0.000054880 -0.000162175 -0.000028610 23 1 0.000093250 0.000039457 -0.000198391 ------------------------------------------------------------------- Cartesian Forces: Max 0.056078917 RMS 0.013301745 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.042066218 RMS 0.006593184 Search for a local minimum. Step number 20 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 19 20 DE= -1.30D-04 DEPred=-1.82D-04 R= 7.13D-01 TightC=F SS= 1.41D+00 RLast= 1.96D-01 DXNew= 4.2213D+00 5.8751D-01 Trust test= 7.13D-01 RLast= 1.96D-01 DXMaxT set to 2.51D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 0 1 0 Eigenvalues --- 0.00154 0.00970 0.01530 0.01690 0.01875 Eigenvalues --- 0.02083 0.02373 0.02502 0.02772 0.03179 Eigenvalues --- 0.03277 0.03967 0.04677 0.05357 0.05577 Eigenvalues --- 0.05952 0.06702 0.07260 0.08202 0.08815 Eigenvalues --- 0.09488 0.10052 0.10744 0.12024 0.13218 Eigenvalues --- 0.13905 0.14316 0.14606 0.15289 0.15566 Eigenvalues --- 0.15748 0.19222 0.20300 0.23254 0.24491 Eigenvalues --- 0.27333 0.29391 0.30380 0.32035 0.33335 Eigenvalues --- 0.33814 0.34122 0.34275 0.34407 0.35025 Eigenvalues --- 0.35062 0.35082 0.35094 0.36741 0.37491 Eigenvalues --- 0.38952 0.39627 0.41666 0.45175 0.46305 Eigenvalues --- 0.59258 0.758261000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 RFO step: Lambda=-2.10450186D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.89020 0.35801 -0.35771 0.10950 Iteration 1 RMS(Cart)= 0.01787244 RMS(Int)= 0.00019213 Iteration 2 RMS(Cart)= 0.00025174 RMS(Int)= 0.00013989 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00013989 Iteration 1 RMS(Cart)= 0.00003015 RMS(Int)= 0.00000319 Iteration 2 RMS(Cart)= 0.00000105 RMS(Int)= 0.00000327 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000328 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03884 0.00001 -0.00007 0.00004 -0.00003 2.03880 R2 2.53850 0.02522 0.00000 0.00000 0.00000 2.53850 R3 2.86633 -0.00090 -0.00033 -0.00136 -0.00171 2.86463 R4 4.15740 0.01638 0.00000 0.00000 0.00000 4.15740 R5 2.03426 0.00005 -0.00001 0.00008 0.00007 2.03433 R6 2.77263 -0.04207 0.00000 0.00000 0.00000 2.77263 R7 2.03415 0.00004 -0.00003 0.00023 0.00020 2.03435 R8 2.53850 0.02558 0.00000 0.00000 0.00000 2.53850 R9 2.03941 -0.00015 0.00024 -0.00089 -0.00065 2.03876 R10 2.86386 -0.00075 0.00004 -0.00028 -0.00024 2.86362 R11 4.15723 0.01725 0.00000 0.00000 0.00000 4.15723 R12 2.05330 -0.00006 -0.00003 -0.00008 -0.00011 2.05319 R13 2.04244 0.00049 0.00008 0.00108 0.00116 2.04360 R14 2.92004 -0.00139 0.00134 -0.00367 -0.00243 2.91761 R15 2.04040 0.00191 0.00026 0.00139 0.00149 2.04189 R16 2.05270 0.00012 0.00013 0.00018 0.00031 2.05301 R17 4.55101 0.00011 0.01101 -0.01068 0.00010 4.55111 R18 2.01211 0.00005 0.00051 -0.00041 0.00011 2.01221 R19 2.51355 0.03933 0.00000 0.00000 0.00000 2.51355 R20 2.61183 -0.00049 0.00007 0.00466 0.00485 2.61668 R21 2.01179 0.00010 0.00046 -0.00141 -0.00095 2.01084 R22 2.62255 -0.00283 -0.00079 -0.00498 -0.00579 2.61676 R23 2.64062 0.00369 -0.00022 0.00132 0.00110 2.64172 R24 2.64243 0.00350 0.00053 0.00066 0.00118 2.64361 R25 2.05725 0.00004 -0.00015 0.00003 -0.00012 2.05713 R26 2.04391 -0.00018 -0.00006 -0.00033 -0.00040 2.04351 A1 2.08293 0.00014 0.00020 -0.00227 -0.00199 2.08094 A2 2.00448 0.00018 -0.00030 0.00311 0.00284 2.00733 A3 2.09897 -0.00022 -0.00133 0.00059 -0.00087 2.09810 A4 2.12362 -0.00091 0.00025 0.00066 0.00097 2.12459 A5 2.04294 0.00200 0.00066 0.00032 0.00086 2.04380 A6 2.07812 -0.00109 -0.00010 0.00016 0.00011 2.07823 A7 2.07864 -0.00113 0.00002 -0.00113 -0.00108 2.07756 A8 2.04363 0.00201 0.00069 0.00138 0.00200 2.04563 A9 2.12242 -0.00084 -0.00067 0.00057 -0.00007 2.12235 A10 2.07834 0.00046 0.00024 0.00108 0.00136 2.07970 A11 2.10239 -0.00044 0.00122 0.00126 0.00232 2.10471 A12 2.00540 0.00002 0.00023 -0.00067 -0.00041 2.00499 A13 1.86545 0.00029 -0.00019 0.00061 0.00056 1.86601 A14 1.91937 0.00062 -0.00016 -0.00055 -0.00065 1.91872 A15 1.95735 -0.00144 0.00140 0.00021 0.00127 1.95862 A16 1.85725 -0.00021 -0.00077 -0.00111 -0.00192 1.85533 A17 1.91503 -0.00009 -0.00135 -0.00104 -0.00230 1.91273 A18 1.94500 0.00086 0.00090 0.00175 0.00274 1.94774 A19 1.95841 -0.00153 -0.00039 0.00283 0.00220 1.96061 A20 1.92032 0.00194 0.00096 0.00237 0.00333 1.92364 A21 1.86354 0.00013 -0.00009 -0.00157 -0.00157 1.86197 A22 1.94503 0.00008 0.00059 -0.00200 -0.00140 1.94363 A23 1.91567 -0.00009 -0.00044 -0.00266 -0.00301 1.91266 A24 1.85630 -0.00048 -0.00068 0.00089 0.00028 1.85657 A25 1.89348 0.00411 -0.00764 0.00214 -0.00669 1.88679 A26 2.22139 0.00214 -0.00152 0.00378 0.00222 2.22360 A27 2.01158 0.00188 0.00062 -0.00240 -0.00185 2.00974 A28 1.90634 -0.00454 -0.00226 0.00106 -0.00117 1.90517 A29 2.23000 0.00146 -0.00018 -0.00320 -0.00341 2.22658 A30 1.90321 -0.00500 0.00206 0.00028 0.00223 1.90544 A31 2.00406 0.00285 0.00016 0.00326 0.00346 2.00752 A32 1.57463 0.00079 0.00258 -0.00291 -0.00080 1.57383 A33 1.75004 -0.00125 0.01247 0.00216 0.01454 1.76458 A34 1.85833 0.00131 0.00241 -0.00283 -0.00056 1.85777 A35 1.85522 0.00269 0.00035 0.00216 0.00238 1.85760 A36 1.85646 0.00562 -0.00063 0.00105 0.00031 1.85677 A37 1.92340 -0.00112 0.00093 -0.00073 0.00024 1.92364 A38 1.91738 -0.00155 0.00155 -0.00303 -0.00146 1.91592 A39 1.92116 -0.00150 -0.00148 0.00362 0.00221 1.92337 A40 1.91871 -0.00161 -0.00011 -0.00040 -0.00052 1.91819 A41 1.92560 0.00030 -0.00026 -0.00046 -0.00074 1.92486 D1 0.12069 -0.00039 0.00078 -0.00231 -0.00155 0.11914 D2 2.96483 -0.00056 0.00389 0.00200 0.00585 2.97068 D3 2.78040 -0.00010 -0.00268 0.00185 -0.00082 2.77958 D4 -0.65864 -0.00028 0.00043 0.00617 0.00658 -0.65206 D5 -2.96555 -0.00084 0.00690 -0.00181 0.00513 -2.96043 D6 -0.78938 -0.00039 0.00810 -0.00057 0.00741 -0.78197 D7 1.21810 0.00009 0.00773 0.00082 0.00855 1.22665 D8 0.63745 -0.00111 0.01005 -0.00441 0.00564 0.64309 D9 2.81362 -0.00066 0.01126 -0.00318 0.00792 2.82154 D10 -1.46209 -0.00018 0.01089 -0.00179 0.00907 -1.45302 D11 -2.85542 0.00011 -0.00446 -0.00359 -0.00805 -2.86347 D12 -0.00340 0.00011 -0.00442 -0.00052 -0.00493 -0.00833 D13 -0.00322 -0.00005 -0.00138 0.00069 -0.00070 -0.00392 D14 2.84880 -0.00004 -0.00135 0.00377 0.00241 2.85121 D15 -2.96487 0.00024 0.00151 -0.00183 -0.00032 -2.96519 D16 0.65897 0.00015 -0.00238 -0.00552 -0.00791 0.65107 D17 -0.12060 0.00021 0.00168 0.00103 0.00271 -0.11789 D18 -2.77994 0.00012 -0.00221 -0.00266 -0.00487 -2.78482 D19 1.47801 0.00009 0.01199 0.00554 0.01750 1.49551 D20 -2.79601 0.00032 0.01090 0.00428 0.01522 -2.78079 D21 -0.62136 0.00086 0.01294 0.00629 0.01922 -0.60214 D22 -1.20034 -0.00012 0.00826 0.00156 0.00980 -1.19054 D23 0.80883 0.00011 0.00717 0.00030 0.00751 0.81634 D24 2.98348 0.00065 0.00921 0.00231 0.01151 2.99500 D25 -0.01119 0.00029 -0.01537 -0.00131 -0.01669 -0.02788 D26 -2.17364 -0.00118 -0.01679 -0.00503 -0.02166 -2.19530 D27 2.05783 -0.00057 -0.01603 -0.00324 -0.01926 2.03857 D28 -2.08151 0.00090 -0.01513 -0.00152 -0.01668 -2.09819 D29 2.03923 -0.00057 -0.01655 -0.00524 -0.02164 2.01759 D30 -0.01249 0.00003 -0.01579 -0.00345 -0.01924 -0.03173 D31 2.14920 0.00068 -0.01389 -0.00055 -0.01452 2.13468 D32 -0.01325 -0.00079 -0.01531 -0.00428 -0.01949 -0.03273 D33 -2.06497 -0.00019 -0.01455 -0.00249 -0.01709 -2.08205 D34 -0.76967 0.00040 -0.01660 -0.00538 -0.02188 -0.79155 D35 1.41418 -0.00009 -0.01597 -0.00141 -0.01758 1.39659 D36 -2.78174 -0.00045 -0.01659 -0.00520 -0.02184 -2.80358 D37 0.06078 0.00212 0.02358 0.00602 0.02988 0.09066 D38 -1.80310 0.00071 0.02052 0.00933 0.02973 -1.77337 D39 0.00431 0.00008 -0.01159 0.00043 -0.01110 -0.00679 D40 2.55306 -0.00063 -0.00776 0.00239 -0.00538 2.54768 D41 -2.55150 0.00082 -0.00572 -0.00310 -0.00879 -2.56029 D42 -0.00275 0.00010 -0.00188 -0.00114 -0.00307 -0.00581 D43 2.06475 0.00050 -0.00928 -0.00891 -0.01812 2.04663 D44 -2.45948 -0.00049 0.00454 -0.00770 -0.00321 -2.46269 D45 -1.58482 0.00030 -0.01501 -0.00371 -0.01863 -1.60345 D46 0.17413 -0.00069 -0.00119 -0.00251 -0.00372 0.17041 D47 -0.16946 0.00044 0.00436 0.00402 0.00847 -0.16099 D48 2.46391 -0.00025 0.00737 0.00342 0.01087 2.47478 D49 1.35452 0.00025 0.01056 0.00226 0.01267 1.36719 D50 -2.84662 0.00114 0.00893 0.00680 0.01563 -2.83099 D51 -0.72136 -0.00023 0.01021 0.00375 0.01389 -0.70746 D52 -0.27396 -0.00046 0.00394 0.00524 0.00917 -0.26478 D53 1.80809 0.00042 0.00231 0.00979 0.01213 1.82022 D54 -2.34983 -0.00095 0.00360 0.00674 0.01040 -2.33943 D55 0.27181 0.00075 -0.00546 -0.00502 -0.01046 0.26135 D56 -1.81170 -0.00038 -0.00541 -0.00672 -0.01212 -1.82382 D57 2.34681 0.00127 -0.00403 -0.00824 -0.01230 2.33451 Item Value Threshold Converged? Maximum Force 0.002003 0.000450 NO RMS Force 0.000437 0.000300 NO Maximum Displacement 0.072703 0.001800 NO RMS Displacement 0.018012 0.001200 NO Predicted change in Energy=-5.272294D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.175847 -1.181430 -0.021908 2 1 0 0.112759 -2.249371 -0.161636 3 6 0 1.380767 -0.612003 0.146688 4 1 0 2.292616 -1.174005 0.039038 5 6 0 1.438223 0.853663 0.111503 6 1 0 2.391839 1.336227 -0.017609 7 6 0 0.283983 1.508727 -0.096155 8 1 0 0.309397 2.569393 -0.291832 9 6 0 -1.009527 1.003140 0.510092 10 1 0 -1.067957 1.410790 1.515524 11 1 0 -1.853527 1.408234 -0.031246 12 6 0 -1.061555 -0.538645 0.572737 13 1 0 -1.949610 -0.922365 0.091444 14 1 0 -1.112118 -0.859535 1.609439 15 6 0 -0.255474 -0.538397 -2.081149 16 1 0 0.483459 -1.232406 -2.406976 17 6 0 -0.189878 0.789515 -2.120456 18 1 0 0.612994 1.389203 -2.478316 19 8 0 -1.566245 -0.934886 -2.286159 20 8 0 -1.454452 1.300439 -2.359811 21 6 0 -2.268766 0.208378 -2.678133 22 1 0 -2.461451 0.182724 -3.749224 23 1 0 -3.199481 0.271340 -2.131155 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078889 0.000000 3 C 1.343319 2.093772 0.000000 4 H 2.117660 2.438946 1.076524 0.000000 5 C 2.398541 3.385304 1.467214 2.201516 0.000000 6 H 3.353988 4.251054 2.201104 2.512830 1.076532 7 C 2.693353 3.762567 2.399876 3.354092 1.343318 8 H 3.762894 4.824532 3.385471 4.249196 2.093002 9 C 2.541748 3.505649 2.907620 3.983215 2.484491 10 H 3.260422 4.195680 3.458562 4.489390 2.926193 11 H 3.290107 4.154679 3.817548 4.885017 3.341189 12 C 1.515895 2.201113 2.480289 3.455283 2.898301 13 H 2.144185 2.465433 3.345263 4.250006 3.825192 14 H 2.103274 2.562942 2.900928 3.762614 3.418055 15 C 2.200000 2.597606 2.765133 3.375197 3.100672 16 H 2.405364 2.492628 2.776916 3.042934 3.406758 17 C 2.902117 3.628139 3.093723 3.831658 2.763416 18 H 3.582344 4.342403 3.388945 3.965884 2.770373 19 O 2.867490 3.010071 3.835085 4.511599 4.239637 20 O 3.779330 4.459739 4.240099 5.090959 3.830740 21 C 3.868233 4.247935 4.687401 5.486365 4.684040 22 H 4.765410 5.041074 5.529227 6.228386 5.528366 23 H 4.237015 4.604772 5.191102 6.079629 5.184296 6 7 8 9 10 6 H 0.000000 7 C 2.116362 0.000000 8 H 2.435665 1.078864 0.000000 9 C 3.458136 1.515361 2.199043 0.000000 10 H 3.785003 2.105906 2.550686 1.086501 0.000000 11 H 4.245999 2.140855 2.468691 1.081427 1.734826 12 C 3.973611 2.539611 3.505266 1.543935 2.165452 13 H 4.895029 3.306711 4.176409 2.183253 2.872094 14 H 4.443688 3.235245 4.170502 2.165328 2.272695 15 C 3.844565 2.902056 3.630302 3.107968 4.170793 16 H 3.993603 3.590752 4.354057 3.966858 4.977890 17 C 3.374333 2.199910 2.600213 2.763556 3.791748 18 H 3.036804 2.407743 2.503145 3.422310 4.333223 19 O 5.096146 3.767055 4.446948 3.447449 4.494805 20 O 4.503459 2.861761 2.999657 2.919365 3.896123 21 C 5.483764 3.856688 4.232699 3.518822 4.524875 22 H 6.229762 4.758214 5.032628 4.574160 5.582789 23 H 6.071567 4.219819 4.579998 3.508222 4.374929 11 12 13 14 15 11 H 0.000000 12 C 2.186859 0.000000 13 H 2.335803 1.080521 0.000000 14 H 2.895567 1.086405 1.734834 0.000000 15 C 3.247344 2.773604 2.781670 3.802289 0.000000 16 H 4.251891 3.427399 3.501151 4.337798 1.064817 17 C 2.741412 3.126839 3.304496 4.181149 1.330112 18 H 3.474513 3.978648 4.302784 4.974191 2.151190 19 O 3.264563 2.930018 2.408344 3.922702 1.384685 20 O 2.364973 3.483739 3.345847 4.531845 2.212808 21 C 2.935658 3.547331 3.008488 4.567444 2.228768 22 H 3.961667 4.599938 4.029136 5.623368 2.858115 23 H 2.741120 3.540881 2.815503 4.430350 3.053744 16 17 18 19 20 16 H 0.000000 17 C 2.150265 0.000000 18 H 2.625776 1.064093 0.000000 19 O 2.074706 2.212555 3.191770 0.000000 20 O 3.189518 1.384731 2.072741 2.239330 0.000000 21 C 3.118353 2.229461 3.120707 1.397938 1.398940 22 H 3.532240 2.860266 3.538786 2.047194 2.047877 23 H 3.987654 3.053904 3.988121 2.036288 2.038739 21 22 23 21 C 0.000000 22 H 1.088587 0.000000 23 H 1.081379 1.780643 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 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 1.152344 -1.344328 0.040266 2 1 0 1.017219 -2.409286 -0.067472 3 6 0 2.057585 -0.716870 -0.728721 4 1 0 2.575155 -1.225797 -1.523716 5 6 0 2.051708 0.750159 -0.706235 6 1 0 2.568368 1.286702 -1.483478 7 6 0 1.135957 1.348774 0.073228 8 1 0 0.991902 2.414823 -0.008837 9 6 0 0.760930 0.756363 1.416629 10 1 0 1.482029 1.129050 2.138851 11 1 0 -0.203698 1.132355 1.729051 12 6 0 0.792052 -0.787200 1.403254 13 1 0 -0.146728 -1.202726 1.740234 14 1 0 1.550230 -1.142211 2.095649 15 6 0 -0.699535 -0.661916 -0.931772 16 1 0 -0.458650 -1.305088 -1.745492 17 6 0 -0.701697 0.668183 -0.926487 18 1 0 -0.458140 1.320648 -1.731014 19 8 0 -1.703221 -1.121291 -0.095745 20 8 0 -1.711653 1.118022 -0.092751 21 6 0 -2.470707 -0.005596 0.251274 22 1 0 -3.409292 -0.008392 -0.300152 23 1 0 -2.661224 -0.009342 1.315732 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9847297 1.0655907 0.9909007 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 663.1095366396 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 8.09D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method2\diene+dioxole_opt631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999966 -0.007836 0.001210 -0.002159 Ang= -0.94 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=329172976. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -497.362110104 A.U. after 11 cycles NFock= 11 Conv=0.96D-08 -V/T= 2.0005 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 -0.018211068 -0.015497424 0.013740584 2 1 -0.000014976 0.000025081 -0.000061378 3 6 0.023427222 0.054125910 0.002227812 4 1 -0.000037098 0.000004393 -0.000028270 5 6 0.019397969 -0.055752043 0.004814917 6 1 -0.000016028 0.000010366 -0.000072719 7 6 -0.017146476 0.017810845 0.012944800 8 1 0.000020290 0.000061981 -0.000174041 9 6 0.000316105 0.000075997 0.000006268 10 1 0.000025865 0.000089193 0.000001030 11 1 0.000048324 0.000022087 0.000053012 12 6 0.000315332 0.000217712 -0.000007100 13 1 -0.000374552 -0.000561188 -0.000685898 14 1 -0.000121222 -0.000114391 0.000059368 15 6 -0.005338680 -0.038073005 -0.015187831 16 1 -0.000103715 -0.000098978 0.000143812 17 6 -0.002671500 0.037531777 -0.017998156 18 1 0.000482207 0.000129379 -0.000118418 19 8 0.000354603 -0.000189585 -0.000014438 20 8 -0.000033687 -0.000299114 -0.000199499 21 6 -0.000364843 0.000186895 0.000725103 22 1 0.000188697 0.000091105 -0.000005873 23 1 -0.000142768 0.000203008 -0.000163085 ------------------------------------------------------------------- Cartesian Forces: Max 0.055752043 RMS 0.013177552 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.042492322 RMS 0.006625535 Search for a local minimum. Step number 21 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 19 20 21 DE= -4.69D-05 DEPred=-5.27D-05 R= 8.90D-01 TightC=F SS= 1.41D+00 RLast= 1.04D-01 DXNew= 4.2213D+00 3.1298D-01 Trust test= 8.90D-01 RLast= 1.04D-01 DXMaxT set to 2.51D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 0 1 ITU= 0 Eigenvalues --- 0.00206 0.00852 0.01526 0.01687 0.01859 Eigenvalues --- 0.02080 0.02395 0.02512 0.02752 0.03073 Eigenvalues --- 0.03266 0.04030 0.04540 0.05166 0.05637 Eigenvalues --- 0.05952 0.06998 0.07329 0.08247 0.08533 Eigenvalues --- 0.09445 0.10268 0.10560 0.12089 0.12859 Eigenvalues --- 0.13768 0.14357 0.14587 0.15319 0.15563 Eigenvalues --- 0.16012 0.19565 0.20314 0.23429 0.24145 Eigenvalues --- 0.27332 0.29302 0.30262 0.32272 0.33337 Eigenvalues --- 0.33813 0.34138 0.34241 0.34417 0.35022 Eigenvalues --- 0.35070 0.35082 0.35150 0.36477 0.37405 Eigenvalues --- 0.38338 0.39637 0.41227 0.44561 0.46430 Eigenvalues --- 0.60042 0.775181000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-1.79902544D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.95552 0.19652 -0.10199 -0.33898 0.28892 Iteration 1 RMS(Cart)= 0.00553587 RMS(Int)= 0.00017248 Iteration 2 RMS(Cart)= 0.00003005 RMS(Int)= 0.00017173 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00017173 Iteration 1 RMS(Cart)= 0.00004771 RMS(Int)= 0.00000872 Iteration 2 RMS(Cart)= 0.00000604 RMS(Int)= 0.00000922 Iteration 3 RMS(Cart)= 0.00000091 RMS(Int)= 0.00000937 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03880 -0.00002 0.00002 -0.00006 -0.00004 2.03876 R2 2.53850 0.02492 0.00000 0.00000 0.00000 2.53850 R3 2.86463 -0.00066 -0.00024 -0.00032 -0.00053 2.86409 R4 4.15740 0.01722 0.00000 0.00000 0.00000 4.15740 R5 2.03433 -0.00003 0.00002 -0.00006 -0.00004 2.03429 R6 2.77263 -0.04249 0.00000 0.00000 0.00000 2.77263 R7 2.03435 0.00000 -0.00006 0.00012 0.00006 2.03441 R8 2.53850 0.02507 0.00000 0.00000 0.00000 2.53850 R9 2.03876 0.00009 -0.00015 0.00015 0.00000 2.03876 R10 2.86362 -0.00047 0.00063 -0.00048 0.00018 2.86380 R11 4.15723 0.01768 0.00000 0.00000 0.00000 4.15723 R12 2.05319 0.00003 0.00002 0.00008 0.00010 2.05329 R13 2.04360 -0.00006 0.00033 -0.00011 0.00022 2.04382 R14 2.91761 -0.00101 -0.00101 0.00121 0.00032 2.91793 R15 2.04189 0.00129 0.00046 0.00184 0.00247 2.04435 R16 2.05301 0.00010 0.00027 -0.00002 0.00024 2.05325 R17 4.55111 0.00035 -0.00664 -0.00931 -0.01567 4.53544 R18 2.01221 -0.00005 -0.00071 0.00028 -0.00044 2.01178 R19 2.51355 0.03969 0.00000 0.00000 0.00000 2.51355 R20 2.61668 -0.00133 0.00039 0.00042 0.00067 2.61735 R21 2.01084 0.00048 0.00179 -0.00087 0.00092 2.01177 R22 2.61676 -0.00165 -0.00098 -0.00054 -0.00143 2.61534 R23 2.64172 0.00356 0.00109 0.00049 0.00150 2.64322 R24 2.64361 0.00248 -0.00100 0.00042 -0.00058 2.64303 R25 2.05713 -0.00003 -0.00012 -0.00001 -0.00013 2.05700 R26 2.04351 0.00005 0.00047 -0.00051 -0.00004 2.04347 A1 2.08094 0.00011 -0.00057 -0.00002 -0.00067 2.08026 A2 2.00733 -0.00025 0.00060 -0.00018 0.00028 2.00761 A3 2.09810 0.00013 0.00099 0.00007 0.00138 2.09948 A4 2.12459 -0.00094 -0.00032 -0.00056 -0.00091 2.12368 A5 2.04380 0.00190 -0.00005 0.00053 0.00055 2.04435 A6 2.07823 -0.00102 -0.00012 -0.00044 -0.00061 2.07762 A7 2.07756 -0.00096 -0.00011 0.00025 0.00008 2.07764 A8 2.04563 0.00175 -0.00022 -0.00031 -0.00043 2.04520 A9 2.12235 -0.00084 0.00031 0.00011 0.00038 2.12272 A10 2.07970 0.00012 0.00061 0.00040 0.00091 2.08061 A11 2.10471 0.00008 -0.00181 0.00056 -0.00102 2.10370 A12 2.00499 -0.00017 0.00108 0.00025 0.00121 2.00621 A13 1.86601 0.00045 -0.00005 -0.00044 -0.00067 1.86533 A14 1.91872 0.00067 0.00060 -0.00102 -0.00058 1.91814 A15 1.95862 -0.00187 0.00045 0.00021 0.00118 1.95980 A16 1.85533 -0.00027 -0.00009 -0.00041 -0.00043 1.85490 A17 1.91273 0.00027 -0.00057 0.00134 0.00065 1.91338 A18 1.94774 0.00081 -0.00036 0.00028 -0.00025 1.94749 A19 1.96061 -0.00191 -0.00120 -0.00035 -0.00104 1.95957 A20 1.92364 0.00091 -0.00176 -0.00082 -0.00258 1.92106 A21 1.86197 0.00024 0.00222 -0.00086 0.00111 1.86307 A22 1.94363 0.00135 0.00101 0.00197 0.00277 1.94640 A23 1.91266 0.00019 0.00038 0.00015 0.00046 1.91312 A24 1.85657 -0.00078 -0.00058 -0.00020 -0.00076 1.85582 A25 1.88679 0.00396 0.00389 0.00296 0.00792 1.89470 A26 2.22360 0.00200 0.00074 0.00125 0.00202 2.22563 A27 2.00974 0.00222 -0.00026 -0.00108 -0.00131 2.00843 A28 1.90517 -0.00494 -0.00009 -0.00093 -0.00099 1.90417 A29 2.22658 0.00166 -0.00125 -0.00066 -0.00198 2.22461 A30 1.90544 -0.00480 0.00039 0.00068 0.00121 1.90665 A31 2.00752 0.00240 0.00176 0.00028 0.00198 2.00949 A32 1.57383 0.00056 -0.00221 -0.00162 -0.00326 1.57057 A33 1.76458 -0.00030 -0.00387 -0.00246 -0.00632 1.75826 A34 1.85777 0.00166 -0.00057 0.00122 0.00081 1.85858 A35 1.85760 0.00201 -0.00004 0.00055 0.00065 1.85825 A36 1.85677 0.00619 0.00062 -0.00087 -0.00030 1.85647 A37 1.92364 -0.00128 -0.00021 -0.00091 -0.00110 1.92254 A38 1.91592 -0.00138 0.00168 0.00060 0.00229 1.91820 A39 1.92337 -0.00192 -0.00125 0.00025 -0.00101 1.92237 A40 1.91819 -0.00183 -0.00089 0.00125 0.00040 1.91859 A41 1.92486 0.00036 0.00008 -0.00033 -0.00026 1.92460 D1 0.11914 -0.00018 -0.00054 0.00032 -0.00024 0.11890 D2 2.97068 -0.00055 -0.00238 -0.00155 -0.00403 2.96665 D3 2.77958 -0.00024 0.00219 -0.00002 0.00213 2.78171 D4 -0.65206 -0.00061 0.00035 -0.00189 -0.00166 -0.65372 D5 -2.96043 -0.00080 -0.00301 -0.00226 -0.00531 -2.96574 D6 -0.78197 0.00026 -0.00388 -0.00056 -0.00440 -0.78638 D7 1.22665 -0.00006 -0.00423 -0.00168 -0.00599 1.22066 D8 0.64309 -0.00082 -0.00532 -0.00197 -0.00732 0.63577 D9 2.82154 0.00024 -0.00619 -0.00027 -0.00641 2.81513 D10 -1.45302 -0.00009 -0.00654 -0.00139 -0.00800 -1.46102 D11 -2.86347 0.00040 0.00147 0.00397 0.00550 -2.85797 D12 -0.00833 0.00010 0.00148 0.00415 0.00565 -0.00269 D13 -0.00392 0.00004 -0.00036 0.00212 0.00175 -0.00217 D14 2.85121 -0.00027 -0.00035 0.00230 0.00190 2.85311 D15 -2.96519 0.00060 0.00049 0.00012 0.00068 -2.96452 D16 0.65107 0.00058 0.00041 -0.00281 -0.00228 0.64878 D17 -0.11789 0.00028 0.00044 0.00033 0.00077 -0.11712 D18 -2.78482 0.00026 0.00036 -0.00260 -0.00219 -2.78700 D19 1.49551 0.00004 -0.00615 0.00052 -0.00561 1.48990 D20 -2.78079 0.00031 -0.00597 -0.00071 -0.00677 -2.78756 D21 -0.60214 0.00051 -0.00567 -0.00097 -0.00666 -0.60880 D22 -1.19054 -0.00005 -0.00613 -0.00233 -0.00841 -1.19894 D23 0.81634 0.00022 -0.00596 -0.00356 -0.00956 0.80678 D24 2.99500 0.00043 -0.00566 -0.00382 -0.00946 2.98554 D25 -0.02788 0.00030 0.00755 0.00286 0.01044 -0.01744 D26 -2.19530 -0.00050 0.00997 0.00269 0.01251 -2.18279 D27 2.03857 -0.00048 0.00983 0.00166 0.01148 2.05005 D28 -2.09819 0.00073 0.00771 0.00239 0.01011 -2.08807 D29 2.01759 -0.00007 0.01012 0.00223 0.01218 2.02977 D30 -0.03173 -0.00004 0.00998 0.00119 0.01115 -0.02058 D31 2.13468 0.00040 0.00840 0.00188 0.01038 2.14506 D32 -0.03273 -0.00040 0.01081 0.00171 0.01245 -0.02028 D33 -2.08205 -0.00038 0.01067 0.00068 0.01142 -2.07063 D34 -0.79155 -0.00014 0.00495 -0.00119 0.00330 -0.78825 D35 1.39659 -0.00095 0.00286 -0.00081 0.00205 1.39865 D36 -2.80358 -0.00045 0.00354 0.00035 0.00369 -2.79989 D37 0.09066 0.00007 -0.00514 -0.00019 -0.00601 0.08465 D38 -1.77337 -0.00172 -0.00523 -0.00095 -0.00580 -1.77917 D39 -0.00679 -0.00005 0.00049 -0.00080 -0.00032 -0.00712 D40 2.54768 -0.00102 0.00284 -0.00007 0.00278 2.55046 D41 -2.56029 0.00096 -0.00028 0.00110 0.00082 -2.55947 D42 -0.00581 -0.00002 0.00206 0.00183 0.00392 -0.00190 D43 2.04663 -0.00011 0.00032 0.00113 0.00145 2.04809 D44 -2.46269 -0.00015 -0.00424 -0.00186 -0.00608 -2.46877 D45 -1.60345 -0.00068 0.00132 0.00035 0.00171 -1.60174 D46 0.17041 -0.00072 -0.00324 -0.00264 -0.00582 0.16459 D47 -0.16099 0.00065 -0.00022 -0.00026 -0.00057 -0.16155 D48 2.47478 -0.00007 0.00067 -0.00001 0.00067 2.47545 D49 1.36719 0.00038 -0.00026 0.00032 0.00018 1.36736 D50 -2.83099 0.00104 -0.00149 -0.00038 -0.00181 -2.83280 D51 -0.70746 -0.00024 -0.00045 -0.00099 -0.00135 -0.70881 D52 -0.26478 -0.00048 0.00289 0.00253 0.00541 -0.25937 D53 1.82022 0.00017 0.00166 0.00183 0.00343 1.82365 D54 -2.33943 -0.00111 0.00270 0.00123 0.00389 -2.33554 D55 0.26135 0.00045 -0.00161 -0.00157 -0.00317 0.25818 D56 -1.82382 -0.00061 -0.00105 -0.00011 -0.00113 -1.82495 D57 2.33451 0.00139 0.00027 -0.00069 -0.00041 2.33410 Item Value Threshold Converged? Maximum Force 0.000730 0.000450 NO RMS Force 0.000169 0.000300 YES Maximum Displacement 0.024168 0.001800 NO RMS Displacement 0.005524 0.001200 NO Predicted change in Energy=-1.431211D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.175564 -1.180722 -0.020416 2 1 0 0.112668 -2.248595 -0.160569 3 6 0 1.380613 -0.612212 0.150344 4 1 0 2.291692 -1.175666 0.043990 5 6 0 1.440780 0.853231 0.110700 6 1 0 2.395025 1.333681 -0.021876 7 6 0 0.287034 1.509380 -0.096284 8 1 0 0.312633 2.569304 -0.295918 9 6 0 -1.005649 1.004689 0.512709 10 1 0 -1.058766 1.408913 1.519875 11 1 0 -1.850280 1.415311 -0.023694 12 6 0 -1.063689 -0.537297 0.568940 13 1 0 -1.949175 -0.919244 0.078655 14 1 0 -1.123219 -0.862540 1.603943 15 6 0 -0.254251 -0.536054 -2.079460 16 1 0 0.487546 -1.228266 -2.401829 17 6 0 -0.194778 0.792128 -2.119404 18 1 0 0.607981 1.393911 -2.475449 19 8 0 -1.562948 -0.937681 -2.290045 20 8 0 -1.460295 1.298360 -2.359371 21 6 0 -2.271063 0.204298 -2.678523 22 1 0 -2.463346 0.180039 -3.749649 23 1 0 -3.202231 0.263763 -2.131968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078866 0.000000 3 C 1.343319 2.093346 0.000000 4 H 2.117114 2.437450 1.076502 0.000000 5 C 2.398943 3.385083 1.467214 2.201119 0.000000 6 H 3.353838 4.249833 2.201179 2.512337 1.076565 7 C 2.693479 3.762567 2.399561 3.353774 1.343318 8 H 3.762630 4.823946 3.385525 4.249354 2.093552 9 C 2.540768 3.505394 2.905155 3.980716 2.483861 10 H 3.256113 4.192078 3.451251 4.481501 2.922719 11 H 3.292938 4.158858 3.818352 4.886069 3.341417 12 C 1.515613 2.201031 2.481017 3.455672 2.901020 13 H 2.143059 2.464873 3.344682 4.248753 3.825505 14 H 2.103953 2.561653 2.905992 3.767375 3.427497 15 C 2.200000 2.597993 2.765973 3.376384 3.098393 16 H 2.402233 2.490953 2.773208 3.039694 3.399130 17 C 2.904313 3.630089 3.099320 3.838621 2.766251 18 H 3.583700 4.344174 3.393565 3.973057 2.770209 19 O 2.869270 3.010125 3.837445 4.512494 4.241854 20 O 3.780554 4.459802 4.244964 5.096504 3.836095 21 C 3.869082 4.247228 4.690833 5.489545 4.688140 22 H 4.766832 5.041389 5.532958 6.232176 5.531516 23 H 4.237297 4.602924 5.194106 6.081935 5.189853 6 7 8 9 10 6 H 0.000000 7 C 2.116609 0.000000 8 H 2.436847 1.078865 0.000000 9 C 3.458121 1.515459 2.199947 0.000000 10 H 3.783031 2.105526 2.554280 1.086555 0.000000 11 H 4.246090 2.140614 2.466577 1.081545 1.734687 12 C 3.976471 2.540839 3.506168 1.544102 2.166111 13 H 4.894675 3.305972 4.174452 2.186358 2.879281 14 H 4.454741 3.241233 4.177164 2.165908 2.273923 15 C 3.840341 2.899961 3.625689 3.107704 4.169574 16 H 3.983243 3.584752 4.345917 3.963616 4.972480 17 C 3.376386 2.199910 2.596328 2.762374 3.790943 18 H 3.035981 2.403491 2.493820 3.418243 4.329074 19 O 5.096001 3.771356 4.448965 3.455258 4.502909 20 O 4.508728 2.866924 3.002734 2.922634 3.901537 21 C 5.486862 3.862002 4.236218 3.525033 4.532913 22 H 6.231448 4.762227 5.034173 4.579587 5.590246 23 H 6.076717 4.227356 4.587032 3.516853 4.386544 11 12 13 14 15 11 H 0.000000 12 C 2.186920 0.000000 13 H 2.338889 1.081826 0.000000 14 H 2.892477 1.086535 1.735488 0.000000 15 C 3.252892 2.769334 2.770751 3.798572 0.000000 16 H 4.255520 3.421876 3.490832 4.332958 1.064586 17 C 2.742452 3.122430 3.292137 4.178904 1.330112 18 H 3.471975 3.973959 4.291059 4.972933 2.150585 19 O 3.279554 2.929737 2.400053 3.919458 1.385041 20 O 2.370897 3.478784 3.331778 4.526695 2.213135 21 C 2.948173 3.543124 2.994660 4.560175 2.230365 22 H 3.972969 4.596065 4.016056 5.616391 2.860493 23 H 2.756565 3.536943 2.802947 4.421298 3.055004 16 17 18 19 20 16 H 0.000000 17 C 2.151121 0.000000 18 H 2.625974 1.064581 0.000000 19 O 2.073996 2.212068 3.191180 0.000000 20 O 3.190569 1.383976 2.073734 2.239469 0.000000 21 C 3.120692 2.229152 3.121748 1.398734 1.398633 22 H 3.536623 2.859852 3.539790 2.047060 2.046857 23 H 3.989164 3.053539 3.989101 2.038554 2.038735 21 22 23 21 C 0.000000 22 H 1.088518 0.000000 23 H 1.081356 1.780407 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 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 1.151541 -1.344994 0.044432 2 1 0 1.014874 -2.409859 -0.062043 3 6 0 2.059904 -0.721005 -0.723695 4 1 0 2.577862 -1.233476 -1.516126 5 6 0 2.054348 0.746121 -0.708629 6 1 0 2.570080 1.278705 -1.489249 7 6 0 1.139659 1.348343 0.069301 8 1 0 0.994208 2.413836 -0.017406 9 6 0 0.765492 0.759531 1.414632 10 1 0 1.491379 1.129264 2.133650 11 1 0 -0.195577 1.142663 1.729744 12 6 0 0.785787 -0.784403 1.404228 13 1 0 -0.158958 -1.195936 1.733537 14 1 0 1.535911 -1.144019 2.103190 15 6 0 -0.697616 -0.660040 -0.930994 16 1 0 -0.452534 -1.303057 -1.743278 17 6 0 -0.702481 0.670044 -0.923692 18 1 0 -0.456196 1.322868 -1.727743 19 8 0 -1.705344 -1.121530 -0.100422 20 8 0 -1.713467 1.117906 -0.091396 21 6 0 -2.472566 -0.005914 0.250616 22 1 0 -3.410537 -0.006967 -0.301725 23 1 0 -2.664432 -0.011127 1.314802 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9860689 1.0646386 0.9896486 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 663.0171405949 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 8.14D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method2\diene+dioxole_opt631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000681 0.000303 0.000476 Ang= 0.10 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=329172976. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -497.362123879 A.U. after 11 cycles NFock= 11 Conv=0.38D-08 -V/T= 2.0005 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 -0.018172715 -0.015448451 0.013974035 2 1 -0.000073546 -0.000014957 -0.000004363 3 6 0.023489236 0.053958825 0.001669569 4 1 0.000000800 -0.000015716 -0.000002834 5 6 0.019014646 -0.055397619 0.004941360 6 1 -0.000034660 -0.000003308 0.000014565 7 6 -0.017035376 0.017629564 0.012913144 8 1 0.000010145 0.000053039 0.000063617 9 6 -0.000049438 0.000361174 0.000031154 10 1 0.000009987 -0.000036049 0.000026755 11 1 0.000031581 -0.000055189 0.000065485 12 6 -0.000199442 -0.000233715 -0.000254668 13 1 0.000222243 0.000086186 -0.000164742 14 1 -0.000082733 -0.000017772 -0.000002272 15 6 -0.005929880 -0.037945734 -0.015849009 16 1 0.000035970 0.000005530 -0.000036037 17 6 -0.001379062 0.037123794 -0.017973406 18 1 -0.000063311 0.000082911 -0.000125521 19 8 -0.000004975 0.000048167 0.000253696 20 8 -0.000010417 0.000059882 0.000118316 21 6 0.000200735 -0.000290782 0.000328886 22 1 0.000050735 0.000024801 -0.000016266 23 1 -0.000030521 0.000025417 0.000028537 ------------------------------------------------------------------- Cartesian Forces: Max 0.055397619 RMS 0.013123164 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.042180708 RMS 0.006582522 Search for a local minimum. Step number 22 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 19 20 21 22 DE= -1.38D-05 DEPred=-1.43D-05 R= 9.63D-01 TightC=F SS= 1.41D+00 RLast= 5.08D-02 DXNew= 4.2213D+00 1.5240D-01 Trust test= 9.63D-01 RLast= 5.08D-02 DXMaxT set to 2.51D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 0 ITU= 1 0 Eigenvalues --- 0.00198 0.00647 0.01544 0.01682 0.01842 Eigenvalues --- 0.02076 0.02428 0.02522 0.02711 0.03094 Eigenvalues --- 0.03288 0.04069 0.04462 0.05109 0.05609 Eigenvalues --- 0.06013 0.06934 0.07333 0.08153 0.08330 Eigenvalues --- 0.09437 0.10210 0.10373 0.12066 0.12981 Eigenvalues --- 0.13922 0.14365 0.14551 0.15315 0.15575 Eigenvalues --- 0.16096 0.19264 0.20286 0.23359 0.24471 Eigenvalues --- 0.27347 0.29500 0.30280 0.32296 0.33334 Eigenvalues --- 0.33892 0.34159 0.34226 0.34417 0.35028 Eigenvalues --- 0.35071 0.35083 0.35139 0.36892 0.37741 Eigenvalues --- 0.38982 0.40495 0.40903 0.44716 0.53551 Eigenvalues --- 0.61287 0.898941000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-1.75113716D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.91947 0.18120 -0.12360 -0.04126 0.06419 Iteration 1 RMS(Cart)= 0.00382459 RMS(Int)= 0.00006310 Iteration 2 RMS(Cart)= 0.00002726 RMS(Int)= 0.00006201 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00006201 Iteration 1 RMS(Cart)= 0.00001301 RMS(Int)= 0.00000140 Iteration 2 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000143 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03876 0.00002 0.00003 -0.00002 0.00001 2.03877 R2 2.53850 0.02481 0.00000 0.00000 0.00000 2.53850 R3 2.86409 -0.00081 -0.00005 -0.00046 -0.00051 2.86358 R4 4.15740 0.01712 0.00000 0.00000 0.00000 4.15740 R5 2.03429 0.00001 0.00002 -0.00001 0.00001 2.03430 R6 2.77263 -0.04218 0.00000 0.00000 0.00000 2.77263 R7 2.03441 -0.00003 0.00001 -0.00007 -0.00006 2.03436 R8 2.53850 0.02492 0.00000 0.00000 0.00000 2.53850 R9 2.03876 0.00004 -0.00012 0.00018 0.00007 2.03882 R10 2.86380 -0.00073 -0.00006 0.00000 -0.00006 2.86374 R11 4.15723 0.01795 0.00000 0.00000 0.00000 4.15723 R12 2.05329 0.00001 -0.00003 0.00009 0.00007 2.05336 R13 2.04382 -0.00008 0.00009 -0.00024 -0.00016 2.04367 R14 2.91793 -0.00119 -0.00055 0.00084 0.00033 2.91826 R15 2.04435 0.00009 0.00006 -0.00029 -0.00016 2.04420 R16 2.05325 0.00001 -0.00003 0.00010 0.00007 2.05333 R17 4.53544 0.00076 -0.00285 -0.00857 -0.01132 4.52412 R18 2.01178 0.00003 -0.00013 0.00017 0.00004 2.01182 R19 2.51355 0.03925 0.00000 0.00000 0.00000 2.51355 R20 2.61735 -0.00143 0.00012 -0.00013 -0.00007 2.61728 R21 2.01177 0.00004 -0.00021 0.00050 0.00029 2.01205 R22 2.61534 -0.00139 0.00014 -0.00025 -0.00009 2.61524 R23 2.64322 0.00287 0.00030 -0.00033 -0.00005 2.64317 R24 2.64303 0.00307 -0.00015 -0.00001 -0.00017 2.64287 R25 2.05700 0.00001 0.00006 -0.00008 -0.00002 2.05698 R26 2.04347 0.00004 -0.00005 0.00005 0.00000 2.04347 A1 2.08026 0.00029 -0.00021 0.00022 -0.00002 2.08024 A2 2.00761 -0.00026 0.00024 -0.00058 -0.00036 2.00724 A3 2.09948 0.00002 0.00039 0.00099 0.00144 2.10092 A4 2.12368 -0.00085 -0.00002 -0.00024 -0.00027 2.12341 A5 2.04435 0.00175 0.00009 0.00024 0.00036 2.04472 A6 2.07762 -0.00093 0.00006 -0.00003 0.00001 2.07763 A7 2.07764 -0.00102 -0.00013 0.00016 0.00002 2.07766 A8 2.04520 0.00188 0.00006 -0.00038 -0.00031 2.04489 A9 2.12272 -0.00089 0.00025 -0.00003 0.00021 2.12294 A10 2.08061 0.00016 0.00005 -0.00009 -0.00006 2.08054 A11 2.10370 0.00006 -0.00031 -0.00045 -0.00070 2.10300 A12 2.00621 -0.00024 -0.00002 0.00029 0.00024 2.00645 A13 1.86533 0.00056 -0.00005 -0.00023 -0.00034 1.86500 A14 1.91814 0.00076 0.00021 0.00029 0.00047 1.91861 A15 1.95980 -0.00200 -0.00027 0.00008 -0.00004 1.95976 A16 1.85490 -0.00025 0.00024 -0.00019 0.00007 1.85497 A17 1.91338 0.00018 0.00007 0.00023 0.00026 1.91364 A18 1.94749 0.00083 -0.00017 -0.00019 -0.00040 1.94709 A19 1.95957 -0.00159 0.00041 -0.00042 0.00010 1.95967 A20 1.92106 0.00121 0.00065 -0.00037 0.00028 1.92134 A21 1.86307 0.00025 -0.00003 0.00088 0.00081 1.86388 A22 1.94640 0.00058 -0.00101 0.00012 -0.00090 1.94550 A23 1.91312 0.00005 -0.00021 0.00044 0.00020 1.91332 A24 1.85582 -0.00047 0.00021 -0.00063 -0.00044 1.85537 A25 1.89470 0.00403 0.00168 0.00325 0.00545 1.90015 A26 2.22563 0.00175 0.00047 0.00003 0.00052 2.22615 A27 2.00843 0.00197 -0.00020 -0.00019 -0.00037 2.00806 A28 1.90417 -0.00432 0.00072 0.00015 0.00087 1.90504 A29 2.22461 0.00214 -0.00006 -0.00003 -0.00009 2.22452 A30 1.90665 -0.00528 -0.00070 0.00002 -0.00061 1.90603 A31 2.00949 0.00237 0.00022 0.00008 0.00028 2.00978 A32 1.57057 0.00136 -0.00082 0.00032 -0.00029 1.57028 A33 1.75826 -0.00081 -0.00498 -0.00156 -0.00651 1.75175 A34 1.85858 0.00148 -0.00085 0.00022 -0.00056 1.85802 A35 1.85825 0.00196 -0.00014 0.00031 0.00023 1.85848 A36 1.85647 0.00620 0.00006 0.00037 0.00047 1.85694 A37 1.92254 -0.00113 -0.00028 -0.00062 -0.00091 1.92163 A38 1.91820 -0.00176 -0.00047 0.00132 0.00084 1.91905 A39 1.92237 -0.00190 0.00060 -0.00116 -0.00058 1.92179 A40 1.91859 -0.00170 -0.00001 0.00013 0.00013 1.91872 A41 1.92460 0.00042 0.00009 -0.00003 0.00006 1.92467 D1 0.11890 -0.00024 -0.00035 -0.00031 -0.00065 0.11825 D2 2.96665 -0.00052 0.00016 -0.00044 -0.00026 2.96639 D3 2.78171 -0.00018 0.00073 0.00101 0.00173 2.78344 D4 -0.65372 -0.00046 0.00124 0.00088 0.00211 -0.65161 D5 -2.96574 -0.00066 -0.00289 -0.00200 -0.00491 -2.97065 D6 -0.78638 -0.00016 -0.00342 -0.00243 -0.00580 -0.79217 D7 1.22066 0.00004 -0.00286 -0.00287 -0.00574 1.21493 D8 0.63577 -0.00085 -0.00380 -0.00345 -0.00726 0.62851 D9 2.81513 -0.00035 -0.00433 -0.00388 -0.00814 2.80699 D10 -1.46102 -0.00015 -0.00377 -0.00432 -0.00808 -1.46910 D11 -2.85797 0.00029 0.00017 0.00094 0.00111 -2.85686 D12 -0.00269 0.00005 0.00086 0.00002 0.00088 -0.00181 D13 -0.00217 0.00002 0.00065 0.00078 0.00144 -0.00073 D14 2.85311 -0.00022 0.00134 -0.00014 0.00120 2.85431 D15 -2.96452 0.00048 -0.00082 0.00055 -0.00027 -2.96478 D16 0.64878 0.00061 -0.00018 0.00107 0.00090 0.64968 D17 -0.11712 0.00022 -0.00018 -0.00036 -0.00054 -0.11766 D18 -2.78700 0.00035 0.00045 0.00016 0.00062 -2.78638 D19 1.48990 -0.00007 -0.00263 -0.00339 -0.00601 1.48389 D20 -2.78756 0.00032 -0.00227 -0.00359 -0.00588 -2.79344 D21 -0.60880 0.00053 -0.00252 -0.00357 -0.00609 -0.61489 D22 -1.19894 -0.00004 -0.00204 -0.00280 -0.00483 -1.20377 D23 0.80678 0.00035 -0.00168 -0.00300 -0.00470 0.80208 D24 2.98554 0.00055 -0.00193 -0.00298 -0.00490 2.98063 D25 -0.01744 0.00026 0.00410 0.00435 0.00846 -0.00898 D26 -2.18279 -0.00058 0.00371 0.00506 0.00870 -2.17409 D27 2.05005 -0.00039 0.00419 0.00549 0.00967 2.05972 D28 -2.08807 0.00070 0.00429 0.00444 0.00874 -2.07933 D29 2.02977 -0.00014 0.00389 0.00515 0.00898 2.03874 D30 -0.02058 0.00005 0.00437 0.00557 0.00994 -0.01064 D31 2.14506 0.00039 0.00406 0.00465 0.00874 2.15380 D32 -0.02028 -0.00045 0.00366 0.00536 0.00898 -0.01130 D33 -2.07063 -0.00026 0.00414 0.00578 0.00995 -2.06069 D34 -0.78825 0.00041 0.00525 0.00126 0.00645 -0.78181 D35 1.39865 -0.00033 0.00553 0.00053 0.00613 1.40478 D36 -2.79989 -0.00024 0.00485 0.00074 0.00560 -2.79429 D37 0.08465 0.00128 -0.00700 0.00024 -0.00691 0.07774 D38 -1.77917 -0.00045 -0.00603 0.00004 -0.00592 -1.78509 D39 -0.00712 0.00020 0.00457 -0.00072 0.00383 -0.00328 D40 2.55046 -0.00089 0.00366 -0.00056 0.00311 2.55357 D41 -2.55947 0.00104 0.00271 -0.00065 0.00205 -2.55742 D42 -0.00190 -0.00005 0.00179 -0.00048 0.00133 -0.00057 D43 2.04809 0.00034 0.00344 -0.00022 0.00320 2.05129 D44 -2.46877 0.00000 -0.00200 -0.00174 -0.00371 -2.47248 D45 -1.60174 -0.00012 0.00526 -0.00022 0.00500 -1.59674 D46 0.16459 -0.00047 -0.00019 -0.00173 -0.00191 0.16268 D47 -0.16155 0.00053 -0.00274 0.00253 -0.00026 -0.16181 D48 2.47545 -0.00009 -0.00358 0.00263 -0.00098 2.47448 D49 1.36736 0.00079 -0.00391 0.00315 -0.00070 1.36667 D50 -2.83280 0.00154 -0.00330 0.00165 -0.00161 -2.83441 D51 -0.70881 0.00018 -0.00368 0.00207 -0.00157 -0.71038 D52 -0.25937 -0.00071 -0.00152 0.00324 0.00172 -0.25765 D53 1.82365 0.00004 -0.00091 0.00174 0.00081 1.82446 D54 -2.33554 -0.00132 -0.00130 0.00216 0.00084 -2.33470 D55 0.25818 0.00075 0.00271 -0.00350 -0.00080 0.25739 D56 -1.82495 -0.00050 0.00269 -0.00235 0.00033 -1.82462 D57 2.33410 0.00132 0.00218 -0.00164 0.00055 2.33465 Item Value Threshold Converged? Maximum Force 0.000849 0.000450 NO RMS Force 0.000189 0.000300 YES Maximum Displacement 0.016116 0.001800 NO RMS Displacement 0.003818 0.001200 NO Predicted change in Energy=-5.274842D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.174571 -1.179629 -0.020199 2 1 0 0.111442 -2.247539 -0.160009 3 6 0 1.379804 -0.611280 0.149794 4 1 0 2.290562 -1.175305 0.043664 5 6 0 1.440786 0.854110 0.109436 6 1 0 2.395083 1.333939 -0.024758 7 6 0 0.286970 1.510492 -0.096406 8 1 0 0.312674 2.570393 -0.296340 9 6 0 -1.004342 1.006323 0.515844 10 1 0 -1.052102 1.406823 1.524802 11 1 0 -1.850462 1.420618 -0.015192 12 6 0 -1.065677 -0.535919 0.566050 13 1 0 -1.949862 -0.913339 0.070127 14 1 0 -1.131582 -0.865077 1.599468 15 6 0 -0.252809 -0.537015 -2.080391 16 1 0 0.490009 -1.228707 -2.401594 17 6 0 -0.194404 0.791255 -2.118925 18 1 0 0.607508 1.394056 -2.475608 19 8 0 -1.560700 -0.940636 -2.291936 20 8 0 -1.460782 1.295953 -2.357298 21 6 0 -2.270432 0.201394 -2.677199 22 1 0 -2.462903 0.178613 -3.748314 23 1 0 -3.201511 0.259209 -2.130313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078871 0.000000 3 C 1.343319 2.093338 0.000000 4 H 2.116959 2.437157 1.076507 0.000000 5 C 2.399208 3.385259 1.467214 2.201129 0.000000 6 H 3.353911 4.249740 2.201167 2.512352 1.076535 7 C 2.693547 3.762666 2.399338 3.353731 1.343318 8 H 3.762711 4.824059 3.385387 4.249458 2.093542 9 C 2.540781 3.505620 2.904270 3.979805 2.483342 10 H 3.252920 4.188888 3.446383 4.475998 2.919459 11 H 3.295766 4.162381 3.819745 4.887777 3.341972 12 C 1.515344 2.200549 2.481800 3.456305 2.902247 13 H 2.142962 2.466176 3.344288 4.248591 3.823861 14 H 2.104353 2.559701 2.910847 3.771981 3.434076 15 C 2.200000 2.597391 2.764899 3.374576 3.098199 16 H 2.402697 2.491191 2.771738 3.037126 3.398142 17 C 2.902616 3.628383 3.097148 3.836563 2.764669 18 H 3.583340 4.343880 3.392720 3.972533 2.769178 19 O 2.868636 3.008182 3.836285 4.510245 4.242242 20 O 3.776893 4.456041 4.241695 5.093557 3.833940 21 C 3.865865 4.243447 4.687916 5.486444 4.686631 22 H 4.764445 5.038789 5.530423 6.229577 5.529676 23 H 4.233293 4.597993 5.190866 6.078394 5.188575 6 7 8 9 10 6 H 0.000000 7 C 2.116707 0.000000 8 H 2.437007 1.078899 0.000000 9 C 3.457698 1.515428 2.200111 0.000000 10 H 3.780150 2.105273 2.555986 1.086590 0.000000 11 H 4.246440 2.140861 2.465802 1.081461 1.734690 12 C 3.977724 2.540925 3.506101 1.544278 2.166480 13 H 4.892628 3.302439 4.170103 2.185812 2.881875 14 H 4.462191 3.245244 4.181198 2.166234 2.274516 15 C 3.838936 2.901696 3.627477 3.112415 4.173103 16 H 3.980679 3.585851 4.347033 3.967352 4.974003 17 C 3.374239 2.199910 2.596974 2.764825 3.793588 18 H 3.034090 2.403519 2.493973 3.420114 4.331021 19 O 5.095292 3.773892 4.451882 3.461764 4.509625 20 O 4.506648 2.865710 3.002813 2.923554 3.905126 21 C 5.484991 3.861934 4.237108 3.527948 4.538083 22 H 6.228938 4.761526 5.033941 4.582090 5.595052 23 H 6.075382 4.227527 4.588521 3.519642 4.392817 11 12 13 14 15 11 H 0.000000 12 C 2.186726 0.000000 13 H 2.337631 1.081743 0.000000 14 H 2.889346 1.086573 1.735164 0.000000 15 C 3.263413 2.768467 2.765201 3.797530 0.000000 16 H 4.265166 3.421553 3.487382 4.332468 1.064607 17 C 2.750330 3.119231 3.283172 4.177103 1.330112 18 H 3.477925 3.971906 4.283104 4.973365 2.150669 19 O 3.292878 2.928639 2.394062 3.915721 1.385005 20 O 2.377572 3.472438 3.318518 4.520445 2.212611 21 C 2.957899 3.537475 2.982146 4.552387 2.229849 22 H 3.981690 4.590919 4.004505 5.608964 2.859826 23 H 2.765491 3.530494 2.789880 4.411337 3.054719 16 17 18 19 20 16 H 0.000000 17 C 2.151411 0.000000 18 H 2.626436 1.064732 0.000000 19 O 2.073744 2.212723 3.191496 0.000000 20 O 3.190839 1.383927 2.073992 2.239774 0.000000 21 C 3.121086 2.229236 3.121797 1.398707 1.398546 22 H 3.537498 2.859427 3.538997 2.046394 2.046368 23 H 3.989337 3.053832 3.989452 2.039121 2.038750 21 22 23 21 C 0.000000 22 H 1.088509 0.000000 23 H 1.081358 1.780440 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 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 1.147985 -1.345983 0.051580 2 1 0 1.009032 -2.411086 -0.049459 3 6 0 2.057086 -0.727763 -0.720330 4 1 0 2.573676 -1.245697 -1.510106 5 6 0 2.054788 0.739432 -0.713245 6 1 0 2.570325 1.266621 -1.497605 7 6 0 1.142450 1.347535 0.062868 8 1 0 0.999190 2.412920 -0.029089 9 6 0 0.770662 0.766375 1.412145 10 1 0 1.502420 1.134342 2.126152 11 1 0 -0.186399 1.156564 1.730493 12 6 0 0.780802 -0.777862 1.407560 13 1 0 -0.168246 -1.180993 1.734613 14 1 0 1.524971 -1.140015 2.111618 15 6 0 -0.699151 -0.663409 -0.929328 16 1 0 -0.454152 -1.310248 -1.738625 17 6 0 -0.700680 0.666699 -0.926547 18 1 0 -0.454180 1.316183 -1.733432 19 8 0 -1.707890 -1.120671 -0.097705 20 8 0 -1.709801 1.119100 -0.094525 21 6 0 -2.471154 -0.001830 0.251581 22 1 0 -3.409385 -0.001923 -0.300301 23 1 0 -2.662451 -0.003267 1.315884 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9851369 1.0651526 0.9902512 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 663.0584748984 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 8.13D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method2\diene+dioxole_opt631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002302 -0.000075 0.000923 Ang= 0.28 deg. Keep R1 ints in memory in canonical form, NReq=329172976. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -497.362130849 A.U. after 10 cycles NFock= 10 Conv=0.68D-08 -V/T= 2.0005 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 -0.018093025 -0.015514343 0.013866786 2 1 -0.000051966 -0.000020540 0.000013651 3 6 0.023512691 0.053902051 0.001875985 4 1 -0.000008599 -0.000018450 -0.000001938 5 6 0.018934028 -0.055456695 0.004944727 6 1 -0.000015239 0.000007220 0.000017258 7 6 -0.016847562 0.017642268 0.012950969 8 1 -0.000005536 0.000022095 0.000036730 9 6 0.000027015 0.000240549 -0.000002535 10 1 0.000022462 -0.000048425 0.000003244 11 1 -0.000013293 -0.000033341 -0.000040742 12 6 -0.000316507 -0.000004157 -0.000119251 13 1 0.000240253 -0.000062082 -0.000162702 14 1 -0.000022147 0.000009953 -0.000010864 15 6 -0.005732753 -0.038046192 -0.015813593 16 1 0.000029822 0.000054065 -0.000059900 17 6 -0.001544430 0.037082293 -0.017997052 18 1 -0.000162896 0.000026719 -0.000065863 19 8 0.000113784 0.000252317 0.000403017 20 8 -0.000174977 0.000166038 0.000139638 21 6 0.000166643 -0.000210817 -0.000039819 22 1 -0.000060700 0.000028948 -0.000019852 23 1 0.000002931 -0.000019474 0.000082105 ------------------------------------------------------------------- Cartesian Forces: Max 0.055456695 RMS 0.013119233 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.042272829 RMS 0.006592504 Search for a local minimum. Step number 23 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 19 20 21 22 23 DE= -6.97D-06 DEPred=-5.27D-06 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 4.15D-02 DXNew= 4.2213D+00 1.2436D-01 Trust test= 1.32D+00 RLast= 4.15D-02 DXMaxT set to 2.51D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 ITU= 0 1 0 Eigenvalues --- 0.00158 0.00583 0.01531 0.01701 0.01809 Eigenvalues --- 0.02076 0.02506 0.02518 0.02712 0.03055 Eigenvalues --- 0.03299 0.04130 0.04584 0.04994 0.05642 Eigenvalues --- 0.06121 0.06976 0.07395 0.07682 0.08294 Eigenvalues --- 0.09500 0.10248 0.10867 0.12140 0.13525 Eigenvalues --- 0.14060 0.14397 0.14855 0.15314 0.15539 Eigenvalues --- 0.16617 0.18354 0.20303 0.24170 0.24513 Eigenvalues --- 0.27570 0.29525 0.30272 0.32349 0.33342 Eigenvalues --- 0.33886 0.34139 0.34234 0.34435 0.35032 Eigenvalues --- 0.35072 0.35085 0.35125 0.36869 0.37861 Eigenvalues --- 0.39447 0.40255 0.42156 0.45558 0.51633 Eigenvalues --- 0.61907 0.854891000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-1.72669110D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.34580 -0.21331 -0.10084 -0.08437 0.05272 Iteration 1 RMS(Cart)= 0.00439712 RMS(Int)= 0.00001443 Iteration 2 RMS(Cart)= 0.00002676 RMS(Int)= 0.00000736 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000736 Iteration 1 RMS(Cart)= 0.00000321 RMS(Int)= 0.00000061 Iteration 2 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000065 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03877 0.00002 0.00000 0.00004 0.00004 2.03881 R2 2.53850 0.02479 0.00000 0.00000 0.00000 2.53850 R3 2.86358 -0.00063 -0.00029 -0.00028 -0.00057 2.86302 R4 4.15740 0.01744 0.00000 0.00000 0.00000 4.15740 R5 2.03430 0.00000 0.00000 0.00004 0.00004 2.03434 R6 2.77263 -0.04227 0.00000 0.00000 0.00000 2.77263 R7 2.03436 -0.00001 -0.00001 -0.00003 -0.00004 2.03432 R8 2.53850 0.02485 0.00000 0.00000 0.00000 2.53850 R9 2.03882 0.00001 0.00003 0.00000 0.00002 2.03885 R10 2.86374 -0.00062 -0.00006 -0.00010 -0.00017 2.86358 R11 4.15723 0.01787 0.00000 0.00000 0.00000 4.15723 R12 2.05336 -0.00002 0.00002 0.00004 0.00005 2.05341 R13 2.04367 0.00002 -0.00001 0.00006 0.00005 2.04372 R14 2.91826 -0.00126 0.00024 0.00003 0.00028 2.91854 R15 2.04420 0.00020 0.00042 -0.00077 -0.00034 2.04386 R16 2.05333 -0.00001 0.00004 0.00004 0.00008 2.05341 R17 4.52412 0.00059 -0.00624 -0.01146 -0.01770 4.50642 R18 2.01182 0.00000 -0.00001 -0.00005 -0.00006 2.01175 R19 2.51355 0.03933 0.00000 0.00000 0.00000 2.51355 R20 2.61728 -0.00146 -0.00005 0.00017 0.00011 2.61739 R21 2.01205 -0.00009 0.00011 0.00012 0.00023 2.01228 R22 2.61524 -0.00129 -0.00001 -0.00014 -0.00015 2.61509 R23 2.64317 0.00302 0.00031 -0.00025 0.00006 2.64323 R24 2.64287 0.00293 -0.00015 0.00016 0.00000 2.64287 R25 2.05698 0.00003 0.00000 0.00004 0.00004 2.05702 R26 2.04347 0.00004 -0.00007 0.00002 -0.00005 2.04342 A1 2.08024 0.00023 -0.00011 -0.00003 -0.00014 2.08010 A2 2.00724 -0.00023 -0.00014 -0.00035 -0.00049 2.00676 A3 2.10092 0.00001 0.00074 0.00028 0.00101 2.10193 A4 2.12341 -0.00087 -0.00025 -0.00007 -0.00032 2.12308 A5 2.04472 0.00178 0.00040 -0.00052 -0.00012 2.04460 A6 2.07763 -0.00094 -0.00009 0.00021 0.00013 2.07776 A7 2.07766 -0.00102 -0.00001 0.00012 0.00011 2.07777 A8 2.04489 0.00186 -0.00008 -0.00012 -0.00021 2.04469 A9 2.12294 -0.00088 0.00017 0.00015 0.00032 2.12326 A10 2.08054 0.00017 0.00013 -0.00004 0.00009 2.08063 A11 2.10300 0.00006 -0.00038 0.00010 -0.00029 2.10271 A12 2.00645 -0.00026 0.00028 -0.00021 0.00008 2.00653 A13 1.86500 0.00049 -0.00034 0.00041 0.00006 1.86506 A14 1.91861 0.00078 0.00016 0.00008 0.00024 1.91886 A15 1.95976 -0.00197 0.00021 -0.00049 -0.00028 1.95948 A16 1.85497 -0.00022 0.00006 0.00028 0.00033 1.85530 A17 1.91364 0.00018 0.00014 -0.00007 0.00006 1.91370 A18 1.94709 0.00082 -0.00023 -0.00015 -0.00037 1.94671 A19 1.95967 -0.00168 0.00005 -0.00002 0.00002 1.95970 A20 1.92134 0.00105 0.00027 -0.00183 -0.00156 1.91978 A21 1.86388 0.00025 0.00035 0.00079 0.00115 1.86503 A22 1.94550 0.00090 -0.00043 0.00073 0.00032 1.94582 A23 1.91332 0.00010 0.00002 0.00021 0.00022 1.91354 A24 1.85537 -0.00059 -0.00025 0.00016 -0.00010 1.85527 A25 1.90015 0.00405 0.00308 0.00397 0.00709 1.90724 A26 2.22615 0.00181 0.00044 -0.00031 0.00013 2.22627 A27 2.00806 0.00214 -0.00029 -0.00007 -0.00036 2.00771 A28 1.90504 -0.00462 0.00024 0.00023 0.00047 1.90552 A29 2.22452 0.00208 -0.00023 0.00038 0.00015 2.22466 A30 1.90603 -0.00505 -0.00021 0.00001 -0.00018 1.90585 A31 2.00978 0.00224 0.00038 0.00012 0.00049 2.01027 A32 1.57028 0.00110 -0.00059 0.00057 -0.00002 1.57026 A33 1.75175 -0.00061 -0.00498 -0.00332 -0.00829 1.74346 A34 1.85802 0.00166 -0.00009 -0.00004 -0.00013 1.85789 A35 1.85848 0.00186 0.00006 0.00003 0.00011 1.85858 A36 1.85694 0.00617 -0.00004 0.00046 0.00042 1.85736 A37 1.92163 -0.00107 -0.00054 0.00076 0.00022 1.92184 A38 1.91905 -0.00183 0.00064 -0.00049 0.00015 1.91920 A39 1.92179 -0.00179 -0.00026 0.00026 -0.00001 1.92178 A40 1.91872 -0.00175 0.00019 -0.00079 -0.00060 1.91812 A41 1.92467 0.00041 0.00001 -0.00018 -0.00017 1.92450 D1 0.11825 -0.00018 -0.00025 0.00042 0.00017 0.11842 D2 2.96639 -0.00047 -0.00002 -0.00099 -0.00100 2.96539 D3 2.78344 -0.00025 0.00086 0.00007 0.00093 2.78437 D4 -0.65161 -0.00054 0.00109 -0.00134 -0.00024 -0.65185 D5 -2.97065 -0.00071 -0.00346 -0.00076 -0.00422 -2.97487 D6 -0.79217 0.00003 -0.00377 -0.00121 -0.00497 -0.79714 D7 1.21493 -0.00001 -0.00374 -0.00152 -0.00526 1.20967 D8 0.62851 -0.00077 -0.00451 -0.00051 -0.00502 0.62349 D9 2.80699 -0.00003 -0.00482 -0.00095 -0.00577 2.80122 D10 -1.46910 -0.00006 -0.00480 -0.00126 -0.00605 -1.47515 D11 -2.85686 0.00031 0.00090 0.00099 0.00189 -2.85497 D12 -0.00181 0.00005 0.00123 0.00155 0.00278 0.00097 D13 -0.00073 0.00002 0.00110 -0.00043 0.00067 -0.00006 D14 2.85431 -0.00023 0.00142 0.00013 0.00156 2.85587 D15 -2.96478 0.00051 -0.00029 -0.00026 -0.00055 -2.96534 D16 0.64968 0.00063 -0.00043 0.00014 -0.00029 0.64938 D17 -0.11766 0.00023 0.00001 0.00031 0.00032 -0.11734 D18 -2.78638 0.00036 -0.00013 0.00071 0.00058 -2.78581 D19 1.48389 -0.00008 -0.00296 -0.00210 -0.00505 1.47884 D20 -2.79344 0.00032 -0.00300 -0.00151 -0.00450 -2.79794 D21 -0.61489 0.00054 -0.00303 -0.00199 -0.00501 -0.61990 D22 -1.20377 -0.00006 -0.00307 -0.00174 -0.00481 -1.20858 D23 0.80208 0.00033 -0.00311 -0.00116 -0.00426 0.79782 D24 2.98063 0.00055 -0.00313 -0.00163 -0.00477 2.97586 D25 -0.00898 0.00017 0.00499 0.00205 0.00704 -0.00194 D26 -2.17409 -0.00063 0.00492 0.00392 0.00883 -2.16525 D27 2.05972 -0.00051 0.00547 0.00316 0.00863 2.06834 D28 -2.07933 0.00068 0.00520 0.00189 0.00709 -2.07224 D29 2.03874 -0.00012 0.00513 0.00376 0.00889 2.04763 D30 -0.01064 0.00000 0.00568 0.00300 0.00868 -0.00196 D31 2.15380 0.00034 0.00518 0.00168 0.00687 2.16067 D32 -0.01130 -0.00046 0.00511 0.00356 0.00866 -0.00264 D33 -2.06069 -0.00034 0.00566 0.00280 0.00846 -2.05223 D34 -0.78181 0.00011 0.00397 0.00054 0.00453 -0.77727 D35 1.40478 -0.00063 0.00393 -0.00031 0.00364 1.40842 D36 -2.79429 -0.00038 0.00356 0.00044 0.00402 -2.79027 D37 0.07774 0.00076 -0.00487 -0.00037 -0.00523 0.07251 D38 -1.78509 -0.00111 -0.00439 -0.00025 -0.00465 -1.78974 D39 -0.00328 0.00012 0.00276 -0.00033 0.00242 -0.00086 D40 2.55357 -0.00093 0.00276 0.00064 0.00341 2.55698 D41 -2.55742 0.00104 0.00215 -0.00007 0.00207 -2.55535 D42 -0.00057 0.00000 0.00215 0.00090 0.00306 0.00249 D43 2.05129 0.00028 0.00287 0.00153 0.00439 2.05568 D44 -2.47248 0.00006 -0.00252 -0.00177 -0.00428 -2.47676 D45 -1.59674 -0.00027 0.00364 0.00120 0.00483 -1.59191 D46 0.16268 -0.00049 -0.00175 -0.00210 -0.00384 0.15884 D47 -0.16181 0.00048 -0.00174 0.00068 -0.00106 -0.16287 D48 2.47448 -0.00009 -0.00193 0.00163 -0.00030 2.47417 D49 1.36667 0.00058 -0.00151 0.00202 0.00053 1.36719 D50 -2.83441 0.00146 -0.00214 0.00301 0.00088 -2.83353 D51 -0.71038 0.00008 -0.00205 0.00296 0.00092 -0.70947 D52 -0.25765 -0.00073 0.00065 0.00244 0.00310 -0.25455 D53 1.82446 0.00016 0.00003 0.00343 0.00346 1.82792 D54 -2.33470 -0.00123 0.00011 0.00338 0.00349 -2.33121 D55 0.25739 0.00075 0.00064 -0.00189 -0.00125 0.25613 D56 -1.82462 -0.00061 0.00145 -0.00320 -0.00176 -1.82638 D57 2.33465 0.00120 0.00147 -0.00263 -0.00115 2.33350 Item Value Threshold Converged? Maximum Force 0.000378 0.000450 YES RMS Force 0.000095 0.000300 YES Maximum Displacement 0.022593 0.001800 NO RMS Displacement 0.004397 0.001200 NO Predicted change in Energy=-4.600372D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.174020 -1.178444 -0.020512 2 1 0 0.110526 -2.246411 -0.159891 3 6 0 1.379317 -0.610929 0.151796 4 1 0 2.289706 -1.175968 0.047711 5 6 0 1.441547 0.854353 0.109487 6 1 0 2.396265 1.333303 -0.024684 7 6 0 0.288119 1.511209 -0.097023 8 1 0 0.314344 2.570931 -0.297899 9 6 0 -1.003176 1.008196 0.515993 10 1 0 -1.048129 1.405503 1.526371 11 1 0 -1.849473 1.425701 -0.012294 12 6 0 -1.067734 -0.534216 0.561184 13 1 0 -1.948910 -0.908759 0.058171 14 1 0 -1.141229 -0.866561 1.593115 15 6 0 -0.250592 -0.537561 -2.081816 16 1 0 0.493427 -1.227752 -2.403358 17 6 0 -0.194368 0.790846 -2.118876 18 1 0 0.605909 1.395542 -2.476388 19 8 0 -1.557654 -0.943745 -2.293949 20 8 0 -1.462238 1.293596 -2.352936 21 6 0 -2.270710 0.198268 -2.673190 22 1 0 -2.467327 0.178502 -3.743632 23 1 0 -3.199798 0.253125 -2.122677 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078893 0.000000 3 C 1.343319 2.093270 0.000000 4 H 2.116788 2.436754 1.076527 0.000000 5 C 2.399123 3.385102 1.467214 2.201225 0.000000 6 H 3.353695 4.249380 2.201220 2.512576 1.076513 7 C 2.693159 3.762339 2.399186 3.353836 1.343318 8 H 3.762241 4.823626 3.385356 4.249795 2.093607 9 C 2.540674 3.505655 2.903529 3.979062 2.483059 10 H 3.250120 4.185981 3.442085 4.471193 2.917158 11 H 3.297903 4.165067 3.820978 4.889283 3.342466 12 C 1.515043 2.199968 2.482246 3.456574 2.903213 13 H 2.141437 2.465389 3.342838 4.247044 3.821832 14 H 2.104980 2.558106 2.914773 3.775622 3.439975 15 C 2.200000 2.596993 2.766046 3.375732 3.098801 16 H 2.404663 2.493476 2.773821 3.039250 3.398306 17 C 2.901197 3.627052 3.097969 3.838370 2.765114 18 H 3.583750 4.344581 3.395798 3.977300 2.770907 19 O 2.867454 3.005656 3.836435 4.509931 4.243215 20 O 3.772072 4.451368 4.239733 5.093028 3.832549 21 C 3.861184 4.238327 4.685942 5.485365 4.685573 22 H 4.762314 5.036738 5.531205 6.232033 5.530153 23 H 4.225060 4.588949 5.185375 6.073512 5.185182 6 7 8 9 10 6 H 0.000000 7 C 2.116876 0.000000 8 H 2.437368 1.078912 0.000000 9 C 3.457488 1.515339 2.200095 0.000000 10 H 3.778205 2.105265 2.557834 1.086618 0.000000 11 H 4.246761 2.140978 2.464797 1.081488 1.734950 12 C 3.978713 2.540735 3.505724 1.544423 2.166675 13 H 4.890221 3.299186 4.166216 2.186031 2.884931 14 H 4.468841 3.248599 4.184613 2.166556 2.274951 15 C 3.838981 2.902941 3.628255 3.115181 4.174994 16 H 3.979684 3.586535 4.346840 3.970124 4.975258 17 C 3.375097 2.199910 2.596816 2.764768 3.794013 18 H 3.036462 2.403278 2.492462 3.419581 4.331053 19 O 5.095879 3.776263 4.454385 3.466020 4.513693 20 O 4.506704 2.863607 3.001834 2.919408 3.902952 21 C 5.484847 3.861095 4.237222 3.526119 4.537448 22 H 6.230462 4.760918 5.033337 4.580014 5.593977 23 H 6.073243 4.225117 4.588163 3.515375 4.390126 11 12 13 14 15 11 H 0.000000 12 C 2.186611 0.000000 13 H 2.337640 1.081562 0.000000 14 H 2.886766 1.086617 1.734988 0.000000 15 C 3.270128 2.766438 2.757103 3.795602 0.000000 16 H 4.271671 3.421509 3.482225 4.332938 1.064574 17 C 2.753198 3.114687 3.272096 4.174017 1.330112 18 H 3.478731 3.968865 4.273277 4.972973 2.150853 19 O 3.302330 2.925665 2.384696 3.910068 1.385062 20 O 2.376133 3.462459 3.301614 4.510061 2.212402 21 C 2.960473 3.527727 2.964692 4.539928 2.229809 22 H 3.982478 4.582386 3.988057 5.597460 2.861519 23 H 2.766230 3.516918 2.769620 4.393008 3.053632 16 17 18 19 20 16 H 0.000000 17 C 2.151448 0.000000 18 H 2.626720 1.064855 0.000000 19 O 2.073539 2.213144 3.191638 0.000000 20 O 3.191294 1.383848 2.074335 2.240151 0.000000 21 C 3.121986 2.229262 3.122040 1.398738 1.398546 22 H 3.541179 2.860268 3.540038 2.046588 2.046380 23 H 3.988946 3.053157 3.989190 2.039233 2.038311 21 22 23 21 C 0.000000 22 H 1.088528 0.000000 23 H 1.081331 1.780330 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 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 1.144246 -1.346542 0.060772 2 1 0 1.003246 -2.412005 -0.033663 3 6 0 2.057108 -0.735596 -0.712488 4 1 0 2.574616 -1.260256 -1.497235 5 6 0 2.057203 0.731613 -0.716125 6 1 0 2.574816 1.252312 -1.503418 7 6 0 1.145209 1.346610 0.054944 8 1 0 1.003881 2.411610 -0.044324 9 6 0 0.771624 0.775189 1.407780 10 1 0 1.506455 1.142648 2.118931 11 1 0 -0.182944 1.172334 1.725102 12 6 0 0.772638 -0.769230 1.411317 13 1 0 -0.180966 -1.165291 1.733111 14 1 0 1.509384 -1.132298 2.122741 15 6 0 -0.699639 -0.667402 -0.928600 16 1 0 -0.454774 -1.317872 -1.734978 17 6 0 -0.698695 0.662708 -0.930906 18 1 0 -0.451846 1.308840 -1.740533 19 8 0 -1.709942 -1.120246 -0.096364 20 8 0 -1.705280 1.119900 -0.098562 21 6 0 -2.468768 0.001874 0.252204 22 1 0 -3.408726 0.003363 -0.296768 23 1 0 -2.656923 0.004029 1.317037 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9853259 1.0660793 0.9909872 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 663.1751554252 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 8.11D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method2\diene+dioxole_opt631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002814 0.000455 0.000870 Ang= 0.34 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=329172976. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -497.362135541 A.U. after 9 cycles NFock= 9 Conv=0.97D-08 -V/T= 2.0005 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 -0.018008884 -0.015670134 0.013903238 2 1 -0.000036500 -0.000024555 0.000027280 3 6 0.023567903 0.053841938 0.001721157 4 1 -0.000011005 0.000004272 0.000002314 5 6 0.018791447 -0.055453567 0.005074455 6 1 -0.000010212 0.000020812 0.000016890 7 6 -0.016716917 0.017725559 0.012905778 8 1 0.000013269 0.000013753 0.000043400 9 6 -0.000037950 0.000091981 0.000035140 10 1 0.000046073 -0.000046978 -0.000021293 11 1 0.000031522 -0.000031356 0.000009182 12 6 -0.000385348 0.000102543 -0.000053858 13 1 0.000073645 -0.000058015 -0.000057564 14 1 0.000047522 0.000020991 -0.000041418 15 6 -0.005644203 -0.037962501 -0.015893094 16 1 0.000094485 0.000035565 -0.000036829 17 6 -0.001612968 0.037061951 -0.017859056 18 1 -0.000241199 -0.000023686 -0.000029232 19 8 0.000251484 0.000407199 0.000401988 20 8 -0.000173071 0.000130286 -0.000126784 21 6 0.000039001 -0.000098790 -0.000116476 22 1 -0.000030387 -0.000024780 0.000008622 23 1 -0.000047709 -0.000062488 0.000086162 ------------------------------------------------------------------- Cartesian Forces: Max 0.055453567 RMS 0.013108363 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.042250102 RMS 0.006587963 Search for a local minimum. Step number 24 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 19 20 21 22 23 24 DE= -4.69D-06 DEPred=-4.60D-06 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 4.01D-02 DXNew= 4.2213D+00 1.2023D-01 Trust test= 1.02D+00 RLast= 4.01D-02 DXMaxT set to 2.51D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 ITU= 0 0 1 0 Eigenvalues --- 0.00153 0.00503 0.01517 0.01707 0.01883 Eigenvalues --- 0.02074 0.02507 0.02580 0.02710 0.03186 Eigenvalues --- 0.03291 0.04413 0.04625 0.04916 0.05574 Eigenvalues --- 0.05996 0.07027 0.07426 0.07641 0.08301 Eigenvalues --- 0.09490 0.10225 0.10874 0.12166 0.13589 Eigenvalues --- 0.14065 0.14405 0.14745 0.15318 0.15526 Eigenvalues --- 0.16588 0.17951 0.20288 0.24277 0.25121 Eigenvalues --- 0.27607 0.29629 0.30260 0.32441 0.33353 Eigenvalues --- 0.33993 0.34165 0.34243 0.34495 0.35036 Eigenvalues --- 0.35074 0.35085 0.35132 0.36869 0.38154 Eigenvalues --- 0.39546 0.39628 0.42251 0.45174 0.49617 Eigenvalues --- 0.62091 0.919621000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda=-1.71328272D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.11276 0.03618 -0.19983 0.01806 0.03283 Iteration 1 RMS(Cart)= 0.00177250 RMS(Int)= 0.00000269 Iteration 2 RMS(Cart)= 0.00000347 RMS(Int)= 0.00000196 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000196 Iteration 1 RMS(Cart)= 0.00000133 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03881 0.00002 0.00001 0.00006 0.00007 2.03888 R2 2.53850 0.02477 0.00000 0.00000 0.00000 2.53850 R3 2.86302 -0.00046 -0.00006 0.00048 0.00042 2.86344 R4 4.15740 0.01743 0.00000 0.00000 0.00000 4.15740 R5 2.03434 -0.00001 0.00001 -0.00003 -0.00002 2.03432 R6 2.77263 -0.04225 0.00000 0.00000 0.00000 2.77263 R7 2.03432 0.00000 -0.00002 0.00001 -0.00002 2.03430 R8 2.53850 0.02479 0.00000 0.00000 0.00000 2.53850 R9 2.03885 0.00001 0.00003 0.00000 0.00004 2.03889 R10 2.86358 -0.00054 -0.00003 0.00004 0.00001 2.86359 R11 4.15723 0.01788 0.00000 0.00000 0.00000 4.15723 R12 2.05341 -0.00004 0.00001 -0.00009 -0.00008 2.05333 R13 2.04372 -0.00004 -0.00007 0.00000 -0.00007 2.04365 R14 2.91854 -0.00135 0.00014 0.00001 0.00015 2.91869 R15 2.04386 0.00034 -0.00024 0.00009 -0.00015 2.04370 R16 2.05341 -0.00005 0.00000 -0.00009 -0.00009 2.05332 R17 4.50642 0.00077 -0.00289 -0.00537 -0.00826 4.49817 R18 2.01175 0.00005 0.00002 0.00009 0.00010 2.01186 R19 2.51355 0.03932 0.00000 0.00000 0.00000 2.51355 R20 2.61739 -0.00146 -0.00019 -0.00022 -0.00041 2.61698 R21 2.01228 -0.00018 0.00005 -0.00019 -0.00014 2.01214 R22 2.61509 -0.00125 0.00023 0.00015 0.00039 2.61548 R23 2.64323 0.00308 -0.00011 -0.00005 -0.00016 2.64307 R24 2.64287 0.00284 -0.00003 0.00007 0.00003 2.64290 R25 2.05702 0.00000 0.00001 -0.00005 -0.00004 2.05698 R26 2.04342 0.00008 0.00001 0.00019 0.00020 2.04362 A1 2.08010 0.00022 0.00008 0.00010 0.00018 2.08028 A2 2.00676 -0.00020 -0.00022 -0.00012 -0.00033 2.00643 A3 2.10193 -0.00001 0.00029 0.00026 0.00054 2.10247 A4 2.12308 -0.00085 -0.00006 0.00004 -0.00002 2.12307 A5 2.04460 0.00178 -0.00002 0.00007 0.00005 2.04465 A6 2.07776 -0.00095 0.00004 0.00005 0.00010 2.07786 A7 2.07777 -0.00103 0.00005 0.00006 0.00011 2.07788 A8 2.04469 0.00191 -0.00011 0.00019 0.00007 2.04476 A9 2.12326 -0.00091 0.00005 -0.00014 -0.00009 2.12316 A10 2.08063 0.00016 -0.00009 -0.00014 -0.00023 2.08040 A11 2.10271 0.00005 -0.00016 -0.00034 -0.00051 2.10220 A12 2.00653 -0.00023 0.00000 -0.00008 -0.00009 2.00644 A13 1.86506 0.00048 -0.00003 -0.00029 -0.00032 1.86475 A14 1.91886 0.00077 0.00015 0.00010 0.00025 1.91911 A15 1.95948 -0.00196 -0.00014 0.00017 0.00002 1.95951 A16 1.85530 -0.00023 0.00013 0.00016 0.00029 1.85559 A17 1.91370 0.00018 0.00009 -0.00031 -0.00022 1.91348 A18 1.94671 0.00084 -0.00018 0.00015 -0.00003 1.94668 A19 1.95970 -0.00165 0.00000 -0.00003 -0.00004 1.95966 A20 1.91978 0.00092 -0.00011 -0.00082 -0.00094 1.91884 A21 1.86503 0.00022 0.00024 -0.00021 0.00004 1.86507 A22 1.94582 0.00105 -0.00019 0.00102 0.00083 1.94665 A23 1.91354 0.00006 0.00013 -0.00018 -0.00005 1.91349 A24 1.85527 -0.00057 -0.00005 0.00019 0.00014 1.85541 A25 1.90724 0.00392 0.00143 0.00115 0.00257 1.90982 A26 2.22627 0.00177 -0.00008 -0.00021 -0.00030 2.22597 A27 2.00771 0.00225 0.00003 0.00036 0.00039 2.00809 A28 1.90552 -0.00469 0.00027 -0.00030 -0.00003 1.90549 A29 2.22466 0.00204 0.00022 -0.00001 0.00020 2.22487 A30 1.90585 -0.00500 -0.00025 0.00018 -0.00006 1.90578 A31 2.01027 0.00219 -0.00012 -0.00055 -0.00067 2.00960 A32 1.57026 0.00100 0.00015 0.00057 0.00071 1.57097 A33 1.74346 -0.00026 -0.00206 -0.00014 -0.00220 1.74126 A34 1.85789 0.00171 -0.00012 0.00070 0.00057 1.85847 A35 1.85858 0.00187 -0.00006 0.00030 0.00024 1.85882 A36 1.85736 0.00615 0.00012 -0.00020 -0.00008 1.85728 A37 1.92184 -0.00115 -0.00006 0.00001 -0.00005 1.92179 A38 1.91920 -0.00181 0.00007 -0.00022 -0.00014 1.91906 A39 1.92178 -0.00177 -0.00011 0.00020 0.00009 1.92187 A40 1.91812 -0.00170 -0.00005 0.00022 0.00017 1.91828 A41 1.92450 0.00042 0.00003 -0.00001 0.00001 1.92451 D1 0.11842 -0.00019 -0.00001 -0.00015 -0.00016 0.11826 D2 2.96539 -0.00043 -0.00014 0.00049 0.00035 2.96574 D3 2.78437 -0.00022 0.00028 0.00039 0.00067 2.78504 D4 -0.65185 -0.00046 0.00016 0.00102 0.00118 -0.65067 D5 -2.97487 -0.00076 -0.00111 -0.00092 -0.00203 -2.97690 D6 -0.79714 0.00009 -0.00144 -0.00024 -0.00168 -0.79882 D7 1.20967 -0.00001 -0.00142 -0.00055 -0.00197 1.20770 D8 0.62349 -0.00084 -0.00146 -0.00149 -0.00295 0.62054 D9 2.80122 0.00001 -0.00180 -0.00081 -0.00260 2.79862 D10 -1.47515 -0.00008 -0.00178 -0.00111 -0.00289 -1.47804 D11 -2.85497 0.00028 0.00036 -0.00093 -0.00056 -2.85553 D12 0.00097 0.00002 0.00032 -0.00055 -0.00024 0.00073 D13 -0.00006 0.00004 0.00022 -0.00031 -0.00009 -0.00015 D14 2.85587 -0.00022 0.00018 0.00006 0.00024 2.85612 D15 -2.96534 0.00050 -0.00013 -0.00090 -0.00103 -2.96637 D16 0.64938 0.00063 0.00048 0.00048 0.00096 0.65034 D17 -0.11734 0.00023 -0.00017 -0.00048 -0.00066 -0.11800 D18 -2.78581 0.00036 0.00043 0.00091 0.00133 -2.78447 D19 1.47884 -0.00007 -0.00175 -0.00140 -0.00315 1.47569 D20 -2.79794 0.00030 -0.00154 -0.00132 -0.00285 -2.80080 D21 -0.61990 0.00055 -0.00176 -0.00092 -0.00269 -0.62258 D22 -1.20858 -0.00005 -0.00116 -0.00005 -0.00121 -1.20979 D23 0.79782 0.00032 -0.00094 0.00003 -0.00091 0.79690 D24 2.97586 0.00057 -0.00116 0.00042 -0.00074 2.97512 D25 -0.00194 0.00017 0.00207 0.00137 0.00344 0.00150 D26 -2.16525 -0.00059 0.00237 0.00171 0.00408 -2.16117 D27 2.06834 -0.00055 0.00246 0.00098 0.00344 2.07178 D28 -2.07224 0.00069 0.00213 0.00184 0.00397 -2.06827 D29 2.04763 -0.00007 0.00243 0.00218 0.00461 2.05224 D30 -0.00196 -0.00003 0.00252 0.00144 0.00396 0.00201 D31 2.16067 0.00035 0.00202 0.00175 0.00377 2.16444 D32 -0.00264 -0.00041 0.00232 0.00209 0.00441 0.00177 D33 -2.05223 -0.00038 0.00242 0.00135 0.00377 -2.04846 D34 -0.77727 0.00002 0.00202 -0.00109 0.00094 -0.77633 D35 1.40842 -0.00069 0.00180 -0.00101 0.00079 1.40921 D36 -2.79027 -0.00038 0.00182 -0.00054 0.00128 -2.78899 D37 0.07251 0.00036 -0.00229 0.00145 -0.00084 0.07167 D38 -1.78974 -0.00155 -0.00209 0.00065 -0.00144 -1.79118 D39 -0.00086 0.00013 0.00123 -0.00024 0.00099 0.00013 D40 2.55698 -0.00102 0.00088 -0.00111 -0.00023 2.55675 D41 -2.55535 0.00103 0.00079 -0.00005 0.00073 -2.55462 D42 0.00249 -0.00012 0.00044 -0.00093 -0.00049 0.00200 D43 2.05568 0.00003 0.00149 -0.00028 0.00121 2.05688 D44 -2.47676 0.00015 -0.00062 -0.00023 -0.00085 -2.47761 D45 -1.59191 -0.00055 0.00181 -0.00062 0.00119 -1.59072 D46 0.15884 -0.00043 -0.00030 -0.00056 -0.00086 0.15797 D47 -0.16287 0.00060 -0.00041 0.00208 0.00167 -0.16121 D48 2.47417 -0.00007 -0.00057 0.00148 0.00091 2.47508 D49 1.36719 0.00061 -0.00047 0.00254 0.00207 1.36926 D50 -2.83353 0.00147 -0.00056 0.00266 0.00210 -2.83143 D51 -0.70947 0.00004 -0.00052 0.00251 0.00199 -0.70748 D52 -0.25455 -0.00070 0.00003 0.00184 0.00187 -0.25267 D53 1.82792 0.00016 -0.00006 0.00197 0.00191 1.82982 D54 -2.33121 -0.00126 -0.00002 0.00182 0.00180 -2.32941 D55 0.25613 0.00067 0.00024 -0.00246 -0.00221 0.25392 D56 -1.82638 -0.00058 0.00031 -0.00246 -0.00216 -1.82853 D57 2.33350 0.00115 0.00038 -0.00272 -0.00234 2.33116 Item Value Threshold Converged? Maximum Force 0.000245 0.000450 YES RMS Force 0.000075 0.000300 YES Maximum Displacement 0.008854 0.001800 NO RMS Displacement 0.001773 0.001200 NO Predicted change in Energy=-1.568261D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.173778 -1.178191 -0.020563 2 1 0 0.110057 -2.246231 -0.159572 3 6 0 1.379058 -0.610705 0.151960 4 1 0 2.289415 -1.175901 0.048562 5 6 0 1.441420 0.854569 0.109570 6 1 0 2.396213 1.333547 -0.023896 7 6 0 0.288183 1.511584 -0.097501 8 1 0 0.314841 2.571488 -0.297466 9 6 0 -1.002874 1.008907 0.516307 10 1 0 -1.045705 1.404502 1.527406 11 1 0 -1.849537 1.428002 -0.010057 12 6 0 -1.068914 -0.533586 0.559297 13 1 0 -1.948651 -0.907511 0.053486 14 1 0 -1.145015 -0.867176 1.590588 15 6 0 -0.249616 -0.537888 -2.082297 16 1 0 0.494798 -1.227638 -2.404055 17 6 0 -0.193762 0.790537 -2.119239 18 1 0 0.605818 1.395616 -2.477443 19 8 0 -1.556444 -0.944301 -2.294019 20 8 0 -1.461956 1.292940 -2.353501 21 6 0 -2.270770 0.197285 -2.671838 22 1 0 -2.469744 0.177206 -3.741817 23 1 0 -3.198749 0.251675 -2.119209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078931 0.000000 3 C 1.343319 2.093408 0.000000 4 H 2.116767 2.436909 1.076516 0.000000 5 C 2.399160 3.385251 1.467214 2.201278 0.000000 6 H 3.353813 4.249674 2.201283 2.512765 1.076504 7 C 2.693306 3.762546 2.399240 3.353928 1.343318 8 H 3.762535 4.824041 3.385395 4.249894 2.093482 9 C 2.540893 3.505902 2.903359 3.978861 2.482706 10 H 3.248638 4.184439 3.439824 4.468611 2.915215 11 H 3.299418 4.166816 3.821833 4.890263 3.342684 12 C 1.515267 2.199977 2.482829 3.457136 2.903620 13 H 2.140901 2.464923 3.342370 4.246558 3.821081 14 H 2.105172 2.557354 2.916568 3.777361 3.442014 15 C 2.200000 2.597051 2.765825 3.375544 3.098843 16 H 2.405522 2.494647 2.774119 3.039516 3.398528 17 C 2.900935 3.626922 3.097675 3.838282 2.765052 18 H 3.584327 4.345268 3.396614 3.978429 2.771931 19 O 2.866526 3.004681 3.835527 4.509096 4.242684 20 O 3.771566 4.450874 4.239406 5.092923 3.832556 21 C 3.859664 4.236813 4.684861 5.484660 4.684934 22 H 4.761622 5.035961 5.531327 6.232773 5.530751 23 H 4.221702 4.585620 5.182492 6.071008 5.182867 6 7 8 9 10 6 H 0.000000 7 C 2.116814 0.000000 8 H 2.437098 1.078932 0.000000 9 C 3.457022 1.515346 2.200060 0.000000 10 H 3.776026 2.105005 2.557948 1.086577 0.000000 11 H 4.246823 2.141140 2.464690 1.081452 1.735077 12 C 3.979121 2.540830 3.505754 1.544505 2.166555 13 H 4.889394 3.298218 4.165333 2.186631 2.886721 14 H 4.471021 3.249953 4.185730 2.166556 2.274725 15 C 3.839231 2.903270 3.629388 3.116523 4.175715 16 H 3.979976 3.586951 4.347811 3.971608 4.975711 17 C 3.375395 2.199910 2.597946 2.765584 3.794836 18 H 3.037970 2.403844 2.493922 3.420523 4.332023 19 O 5.095640 3.776071 4.455189 3.466900 4.514534 20 O 4.507125 2.863621 3.003161 2.920142 3.904760 21 C 5.484835 3.860419 4.237909 3.525700 4.537819 22 H 6.231981 4.761067 5.034884 4.579853 5.594538 23 H 6.071604 4.222957 4.587548 3.513006 4.388896 11 12 13 14 15 11 H 0.000000 12 C 2.186634 0.000000 13 H 2.338479 1.081482 0.000000 14 H 2.885525 1.086569 1.734976 0.000000 15 C 3.273935 2.765735 2.754072 3.794767 0.000000 16 H 4.275460 3.421748 3.480292 4.333139 1.064629 17 C 2.756194 3.113479 3.268599 4.173213 1.330112 18 H 3.481065 3.968418 4.270282 4.973381 2.150894 19 O 3.306087 2.923660 2.380327 3.907095 1.384845 20 O 2.379115 3.460502 3.297338 4.508036 2.212521 21 C 2.962631 3.524041 2.958331 4.535270 2.230045 22 H 3.984367 4.578989 3.981516 5.592869 2.862574 23 H 2.766340 3.511016 2.761713 4.385458 3.053221 16 17 18 19 20 16 H 0.000000 17 C 2.151340 0.000000 18 H 2.626627 1.064781 0.000000 19 O 2.073639 2.212942 3.191274 0.000000 20 O 3.191356 1.384053 2.074028 2.240026 0.000000 21 C 3.122575 2.229635 3.122265 1.398652 1.398563 22 H 3.542838 2.861647 3.541503 2.046464 2.046441 23 H 3.988958 3.052919 3.988942 2.039138 2.038522 21 22 23 21 C 0.000000 22 H 1.088508 0.000000 23 H 1.081435 1.780407 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 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 1.143242 -1.346884 0.062569 2 1 0 1.001733 -2.412449 -0.030382 3 6 0 2.056677 -0.737315 -0.711102 4 1 0 2.574415 -1.263265 -1.494818 5 6 0 2.057690 0.729889 -0.716384 6 1 0 2.576252 1.249483 -1.503769 7 6 0 1.145718 1.346405 0.053498 8 1 0 1.006017 2.411563 -0.046588 9 6 0 0.772454 0.776911 1.407243 10 1 0 1.509402 1.142999 2.116847 11 1 0 -0.180681 1.176480 1.725704 12 6 0 0.769894 -0.767584 1.412035 13 1 0 -0.185159 -1.161987 1.731287 14 1 0 1.504196 -1.131704 2.125373 15 6 0 -0.699696 -0.668149 -0.928842 16 1 0 -0.455084 -1.319126 -1.734962 17 6 0 -0.698095 0.661957 -0.932143 18 1 0 -0.451782 1.307488 -1.742315 19 8 0 -1.709862 -1.119762 -0.096131 20 8 0 -1.704817 1.120254 -0.100231 21 6 0 -2.467774 0.002657 0.253113 22 1 0 -3.408880 0.003742 -0.293848 23 1 0 -2.653666 0.005530 1.318448 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9850447 1.0663664 0.9912840 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 663.1984951584 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 8.11D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method2\diene+dioxole_opt631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000537 0.000089 0.000234 Ang= 0.07 deg. Keep R1 ints in memory in canonical form, NReq=329172976. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -497.362137615 A.U. after 9 cycles NFock= 9 Conv=0.97D-08 -V/T= 2.0005 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 -0.018123556 -0.015597832 0.013855273 2 1 -0.000012435 0.000002297 0.000021816 3 6 0.023555590 0.053879122 0.001815776 4 1 -0.000004789 0.000001497 0.000008741 5 6 0.018852431 -0.055500530 0.005047252 6 1 0.000003932 0.000005882 -0.000003530 7 6 -0.016703183 0.017720518 0.012948642 8 1 -0.000003530 -0.000009766 -0.000023376 9 6 -0.000054600 -0.000032092 -0.000025734 10 1 0.000016852 -0.000018763 -0.000012327 11 1 0.000001912 -0.000015312 -0.000019304 12 6 -0.000148361 0.000039190 -0.000077405 13 1 -0.000008508 0.000005760 -0.000012176 14 1 0.000033950 0.000011537 -0.000012352 15 6 -0.005548761 -0.037876392 -0.015836226 16 1 0.000046456 0.000022211 -0.000006456 17 6 -0.001823046 0.037193212 -0.017857107 18 1 -0.000147120 -0.000013253 -0.000014937 19 8 0.000191685 0.000188402 0.000315598 20 8 -0.000142224 0.000082944 -0.000065755 21 6 0.000062320 -0.000033926 -0.000101592 22 1 -0.000045136 -0.000009643 0.000006536 23 1 0.000000120 -0.000045065 0.000048642 ------------------------------------------------------------------- Cartesian Forces: Max 0.055500530 RMS 0.013115288 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.042323421 RMS 0.006595130 Search for a local minimum. Step number 25 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 19 20 21 22 23 24 25 DE= -2.07D-06 DEPred=-1.57D-06 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 1.87D-02 DXNew= 4.2213D+00 5.6021D-02 Trust test= 1.32D+00 RLast= 1.87D-02 DXMaxT set to 2.51D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 ITU= 1 0 0 1 0 Eigenvalues --- 0.00185 0.00438 0.01519 0.01727 0.02002 Eigenvalues --- 0.02090 0.02507 0.02631 0.02700 0.03168 Eigenvalues --- 0.03240 0.04399 0.04481 0.04826 0.05543 Eigenvalues --- 0.06113 0.07019 0.07124 0.07453 0.08331 Eigenvalues --- 0.09469 0.10122 0.10985 0.12130 0.12559 Eigenvalues --- 0.13912 0.14408 0.14769 0.15321 0.15514 Eigenvalues --- 0.16426 0.17374 0.20360 0.23935 0.24571 Eigenvalues --- 0.27668 0.29501 0.30560 0.32452 0.33313 Eigenvalues --- 0.33693 0.34175 0.34298 0.34473 0.35053 Eigenvalues --- 0.35073 0.35104 0.35147 0.36849 0.37426 Eigenvalues --- 0.38899 0.39692 0.41617 0.44568 0.48927 Eigenvalues --- 0.61460 0.975071000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 21 RFO step: Lambda=-1.71311550D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.61673 -0.44775 -0.47953 0.25072 0.05982 Iteration 1 RMS(Cart)= 0.00157810 RMS(Int)= 0.00000365 Iteration 2 RMS(Cart)= 0.00000219 RMS(Int)= 0.00000329 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000329 Iteration 1 RMS(Cart)= 0.00000140 RMS(Int)= 0.00000032 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03888 0.00000 0.00005 -0.00006 -0.00001 2.03888 R2 2.53850 0.02479 0.00000 0.00000 0.00000 2.53850 R3 2.86344 -0.00053 0.00036 0.00004 0.00040 2.86384 R4 4.15740 0.01749 0.00000 0.00000 0.00000 4.15740 R5 2.03432 -0.00001 -0.00001 -0.00001 -0.00001 2.03431 R6 2.77263 -0.04232 0.00000 0.00000 0.00000 2.77263 R7 2.03430 0.00001 0.00000 0.00002 0.00002 2.03432 R8 2.53850 0.02482 0.00000 0.00000 0.00000 2.53850 R9 2.03889 -0.00001 0.00001 0.00001 0.00002 2.03890 R10 2.86359 -0.00050 -0.00001 0.00020 0.00019 2.86378 R11 4.15723 0.01775 0.00000 0.00000 0.00000 4.15723 R12 2.05333 -0.00002 -0.00006 -0.00001 -0.00007 2.05326 R13 2.04365 0.00000 0.00000 -0.00002 -0.00002 2.04363 R14 2.91869 -0.00141 0.00002 -0.00014 -0.00012 2.91857 R15 2.04370 0.00043 -0.00025 -0.00007 -0.00032 2.04339 R16 2.05332 -0.00002 -0.00008 0.00003 -0.00005 2.05327 R17 4.49817 0.00076 -0.00363 -0.00254 -0.00617 4.49200 R18 2.01186 0.00002 0.00007 0.00002 0.00008 2.01194 R19 2.51355 0.03939 0.00000 0.00000 0.00000 2.51355 R20 2.61698 -0.00141 -0.00025 -0.00025 -0.00051 2.61647 R21 2.01214 -0.00011 -0.00019 0.00002 -0.00017 2.01197 R22 2.61548 -0.00136 0.00033 0.00011 0.00044 2.61592 R23 2.64307 0.00316 -0.00016 0.00002 -0.00015 2.64292 R24 2.64290 0.00280 0.00011 -0.00003 0.00007 2.64297 R25 2.05698 0.00000 0.00000 -0.00004 -0.00005 2.05693 R26 2.04362 0.00002 0.00011 -0.00001 0.00010 2.04372 A1 2.08028 0.00018 0.00013 0.00006 0.00019 2.08047 A2 2.00643 -0.00020 -0.00019 -0.00012 -0.00031 2.00611 A3 2.10247 0.00002 -0.00002 0.00010 0.00008 2.10256 A4 2.12307 -0.00086 0.00007 0.00003 0.00010 2.12317 A5 2.04465 0.00179 -0.00013 0.00005 -0.00009 2.04456 A6 2.07786 -0.00097 0.00012 -0.00005 0.00007 2.07793 A7 2.07788 -0.00102 0.00008 -0.00002 0.00006 2.07794 A8 2.04476 0.00185 0.00013 -0.00015 -0.00002 2.04474 A9 2.12316 -0.00086 -0.00009 -0.00003 -0.00012 2.12305 A10 2.08040 0.00016 -0.00016 0.00019 0.00002 2.08042 A11 2.10220 0.00008 -0.00009 0.00026 0.00018 2.10238 A12 2.00644 -0.00024 -0.00019 0.00020 0.00001 2.00645 A13 1.86475 0.00045 -0.00004 -0.00004 -0.00008 1.86466 A14 1.91911 0.00079 0.00009 0.00002 0.00010 1.91921 A15 1.95951 -0.00197 -0.00009 -0.00001 -0.00009 1.95942 A16 1.85559 -0.00024 0.00024 -0.00006 0.00018 1.85577 A17 1.91348 0.00021 -0.00024 0.00008 -0.00016 1.91331 A18 1.94668 0.00083 0.00006 0.00000 0.00006 1.94674 A19 1.95966 -0.00168 0.00001 -0.00006 -0.00004 1.95962 A20 1.91884 0.00095 -0.00078 -0.00023 -0.00100 1.91784 A21 1.86507 0.00023 -0.00010 0.00002 -0.00008 1.86499 A22 1.94665 0.00104 0.00068 -0.00016 0.00050 1.94715 A23 1.91349 0.00009 -0.00008 0.00021 0.00013 1.91362 A24 1.85541 -0.00061 0.00025 0.00024 0.00050 1.85591 A25 1.90982 0.00393 0.00062 0.00014 0.00076 1.91058 A26 2.22597 0.00179 -0.00045 -0.00013 -0.00057 2.22540 A27 2.00809 0.00223 0.00037 0.00017 0.00053 2.00863 A28 1.90549 -0.00470 -0.00015 0.00028 0.00014 1.90563 A29 2.22487 0.00199 0.00030 0.00018 0.00047 2.22534 A30 1.90578 -0.00497 0.00005 -0.00012 -0.00007 1.90571 A31 2.00960 0.00222 -0.00053 -0.00014 -0.00068 2.00892 A32 1.57097 0.00091 0.00072 0.00083 0.00156 1.57253 A33 1.74126 -0.00022 -0.00036 0.00015 -0.00021 1.74105 A34 1.85847 0.00163 0.00046 -0.00012 0.00034 1.85881 A35 1.85882 0.00187 0.00005 0.00005 0.00010 1.85892 A36 1.85728 0.00620 -0.00011 0.00024 0.00013 1.85740 A37 1.92179 -0.00115 0.00036 -0.00006 0.00030 1.92209 A38 1.91906 -0.00181 -0.00046 -0.00004 -0.00050 1.91856 A39 1.92187 -0.00177 0.00029 -0.00008 0.00022 1.92209 A40 1.91828 -0.00174 -0.00006 0.00006 0.00000 1.91828 A41 1.92451 0.00041 -0.00002 -0.00011 -0.00014 1.92438 D1 0.11826 -0.00018 0.00014 -0.00012 0.00002 0.11828 D2 2.96574 -0.00045 0.00037 -0.00001 0.00036 2.96609 D3 2.78504 -0.00024 -0.00009 -0.00005 -0.00015 2.78489 D4 -0.65067 -0.00051 0.00013 0.00006 0.00019 -0.65048 D5 -2.97690 -0.00076 -0.00012 0.00039 0.00027 -2.97663 D6 -0.79882 0.00009 0.00018 -0.00004 0.00014 -0.79868 D7 1.20770 -0.00002 0.00004 0.00015 0.00018 1.20788 D8 0.62054 -0.00079 0.00003 0.00028 0.00030 0.62085 D9 2.79862 0.00005 0.00033 -0.00015 0.00018 2.79880 D10 -1.47804 -0.00006 0.00018 0.00004 0.00022 -1.47782 D11 -2.85553 0.00030 -0.00070 0.00062 -0.00008 -2.85561 D12 0.00073 0.00004 -0.00029 -0.00010 -0.00039 0.00034 D13 -0.00015 0.00004 -0.00049 0.00074 0.00025 0.00010 D14 2.85612 -0.00022 -0.00007 0.00002 -0.00006 2.85606 D15 -2.96637 0.00053 -0.00069 0.00138 0.00069 -2.96567 D16 0.65034 0.00061 0.00040 -0.00021 0.00019 0.65054 D17 -0.11800 0.00025 -0.00023 0.00064 0.00041 -0.11759 D18 -2.78447 0.00033 0.00086 -0.00095 -0.00009 -2.78456 D19 1.47569 -0.00005 -0.00059 0.00058 -0.00001 1.47568 D20 -2.80080 0.00031 -0.00029 0.00050 0.00021 -2.80059 D21 -0.62258 0.00056 -0.00021 0.00051 0.00030 -0.62228 D22 -1.20979 -0.00007 0.00044 -0.00094 -0.00049 -1.21028 D23 0.79690 0.00029 0.00075 -0.00102 -0.00027 0.79663 D24 2.97512 0.00053 0.00082 -0.00100 -0.00018 2.97494 D25 0.00150 0.00014 0.00006 -0.00055 -0.00049 0.00101 D26 -2.16117 -0.00064 0.00056 -0.00009 0.00047 -2.16070 D27 2.07178 -0.00057 -0.00011 -0.00042 -0.00053 2.07125 D28 -2.06827 0.00067 0.00033 -0.00055 -0.00022 -2.06850 D29 2.05224 -0.00011 0.00083 -0.00008 0.00074 2.05298 D30 0.00201 -0.00004 0.00016 -0.00042 -0.00027 0.00174 D31 2.16444 0.00033 0.00015 -0.00053 -0.00038 2.16407 D32 0.00177 -0.00045 0.00065 -0.00006 0.00059 0.00236 D33 -2.04846 -0.00038 -0.00002 -0.00040 -0.00042 -2.04888 D34 -0.77633 0.00001 -0.00085 -0.00023 -0.00109 -0.77743 D35 1.40921 -0.00072 -0.00092 -0.00059 -0.00152 1.40769 D36 -2.78899 -0.00041 -0.00049 -0.00027 -0.00077 -2.78976 D37 0.07167 0.00020 0.00110 0.00030 0.00139 0.07306 D38 -1.79118 -0.00161 0.00051 0.00026 0.00078 -1.79040 D39 0.00013 0.00008 -0.00015 0.00003 -0.00012 0.00001 D40 2.55675 -0.00101 -0.00070 -0.00018 -0.00088 2.55587 D41 -2.55462 0.00100 0.00012 -0.00063 -0.00052 -2.55513 D42 0.00200 -0.00009 -0.00043 -0.00085 -0.00128 0.00072 D43 2.05688 -0.00002 0.00041 -0.00087 -0.00046 2.05642 D44 -2.47761 0.00012 0.00027 -0.00047 -0.00019 -2.47780 D45 -1.59072 -0.00059 -0.00010 -0.00041 -0.00051 -1.59123 D46 0.15797 -0.00046 -0.00024 -0.00001 -0.00024 0.15773 D47 -0.16121 0.00058 0.00096 0.00135 0.00232 -0.15889 D48 2.47508 -0.00007 0.00077 0.00129 0.00206 2.47714 D49 1.36926 0.00052 0.00157 0.00173 0.00330 1.37255 D50 -2.83143 0.00141 0.00205 0.00175 0.00379 -2.82763 D51 -0.70748 -0.00002 0.00195 0.00154 0.00349 -0.70398 D52 -0.25267 -0.00068 0.00082 0.00082 0.00164 -0.25103 D53 1.82982 0.00021 0.00130 0.00084 0.00214 1.83197 D54 -2.32941 -0.00122 0.00121 0.00063 0.00184 -2.32757 D55 0.25392 0.00067 -0.00114 -0.00130 -0.00244 0.25148 D56 -1.82853 -0.00062 -0.00166 -0.00133 -0.00299 -1.83152 D57 2.33116 0.00117 -0.00179 -0.00118 -0.00296 2.32820 Item Value Threshold Converged? Maximum Force 0.000289 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.009112 0.001800 NO RMS Displacement 0.001579 0.001200 NO Predicted change in Energy=-1.030247D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.173871 -1.178316 -0.020834 2 1 0 0.110022 -2.246358 -0.159734 3 6 0 1.379043 -0.610820 0.152408 4 1 0 2.289514 -1.175947 0.049713 5 6 0 1.441255 0.854468 0.110271 6 1 0 2.396049 1.333643 -0.022552 7 6 0 0.288109 1.511341 -0.097757 8 1 0 0.314812 2.571162 -0.298200 9 6 0 -1.003606 1.008706 0.514955 10 1 0 -1.047257 1.404386 1.525943 11 1 0 -1.849842 1.427567 -0.012264 12 6 0 -1.069418 -0.533724 0.558311 13 1 0 -1.948051 -0.908418 0.051508 14 1 0 -1.145955 -0.867187 1.589582 15 6 0 -0.248911 -0.537668 -2.082587 16 1 0 0.495397 -1.227368 -2.404842 17 6 0 -0.192557 0.790725 -2.119952 18 1 0 0.606718 1.395748 -2.478656 19 8 0 -1.555828 -0.943708 -2.292707 20 8 0 -1.460773 1.293515 -2.354653 21 6 0 -2.270686 0.197697 -2.669779 22 1 0 -2.473014 0.176682 -3.739085 23 1 0 -3.197046 0.252605 -2.114387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078927 0.000000 3 C 1.343319 2.093521 0.000000 4 H 2.116820 2.437177 1.076509 0.000000 5 C 2.399096 3.385293 1.467214 2.201317 0.000000 6 H 3.353807 4.249840 2.201329 2.512889 1.076514 7 C 2.693182 3.762428 2.399227 3.353936 1.343318 8 H 3.762365 4.823859 3.385358 4.249861 2.093504 9 C 2.540981 3.505826 2.903673 3.979170 2.482922 10 H 3.248695 4.184344 3.440143 4.468938 2.915343 11 H 3.299411 4.166599 3.822020 4.890439 3.342869 12 C 1.515479 2.199951 2.483076 3.457390 2.903669 13 H 2.140241 2.463813 3.341901 4.246002 3.820814 14 H 2.105274 2.557284 2.916643 3.777430 3.441818 15 C 2.200000 2.597271 2.766005 3.376048 3.098923 16 H 2.406092 2.495468 2.774975 3.040779 3.399188 17 C 2.901326 3.627380 3.098044 3.838740 2.765375 18 H 3.585255 4.346152 3.397837 3.979706 2.773441 19 O 2.865015 3.003586 3.834433 4.508606 4.241492 20 O 3.772097 4.451490 4.239858 5.093512 3.832802 21 C 3.858262 4.235742 4.683905 5.484338 4.683859 22 H 4.761030 5.035370 5.531927 6.234282 5.531585 23 H 4.218244 4.582814 5.179233 6.068478 5.179302 6 7 8 9 10 6 H 0.000000 7 C 2.116753 0.000000 8 H 2.437003 1.078940 0.000000 9 C 3.457188 1.515449 2.200163 0.000000 10 H 3.776135 2.105004 2.558143 1.086538 0.000000 11 H 4.246943 2.141299 2.464812 1.081444 1.735154 12 C 3.979186 2.540787 3.505713 1.544441 2.166350 13 H 4.889124 3.298171 4.165372 2.186807 2.886945 14 H 4.470841 3.249777 4.185667 2.166578 2.274606 15 C 3.839448 2.902823 3.628587 3.115776 4.174975 16 H 3.980774 3.586940 4.347342 3.971429 4.975638 17 C 3.375609 2.199910 2.597338 2.765511 3.794686 18 H 3.039410 2.404902 2.494233 3.421206 4.332726 19 O 5.094828 3.774279 4.453276 3.464078 4.511572 20 O 4.507259 2.863497 3.002346 2.919721 3.904140 21 C 5.484214 3.858548 4.235862 3.522181 4.533978 22 H 6.233695 4.760713 5.034401 4.576929 5.591114 23 H 6.068536 4.218711 4.583382 3.506609 4.381802 11 12 13 14 15 11 H 0.000000 12 C 2.186614 0.000000 13 H 2.338918 1.081315 0.000000 14 H 2.885700 1.086543 1.735146 0.000000 15 C 3.272822 2.765427 2.752979 3.794482 0.000000 16 H 4.274723 3.421997 3.479342 4.333496 1.064673 17 C 2.755814 3.113863 3.268652 4.173522 1.330112 18 H 3.481205 3.969315 4.270568 4.974263 2.151062 19 O 3.303001 2.921128 2.377063 3.904616 1.384577 20 O 2.378262 3.460826 3.297811 4.508296 2.212658 21 C 2.958391 3.521163 2.955163 4.532235 2.230052 22 H 3.980232 4.576283 3.977640 5.589762 2.863724 23 H 2.759423 3.505485 2.756640 4.379531 3.052383 16 17 18 19 20 16 H 0.000000 17 C 2.151079 0.000000 18 H 2.626514 1.064689 0.000000 19 O 2.073780 2.212829 3.191275 0.000000 20 O 3.191233 1.384288 2.073728 2.240098 0.000000 21 C 3.122855 2.229935 3.122709 1.398575 1.398599 22 H 3.544436 2.863411 3.543946 2.046585 2.046607 23 H 3.988586 3.052303 3.988494 2.038764 2.038594 21 22 23 21 C 0.000000 22 H 1.088482 0.000000 23 H 1.081488 1.780345 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 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 1.143560 -1.346706 0.060589 2 1 0 1.002537 -2.412189 -0.033973 3 6 0 2.057419 -0.735494 -0.711283 4 1 0 2.576208 -1.259886 -1.495338 5 6 0 2.057892 0.731717 -0.713890 6 1 0 2.576935 1.252999 -1.499855 7 6 0 1.144777 1.346471 0.056047 8 1 0 1.004309 2.411662 -0.042689 9 6 0 0.770126 0.774651 1.408542 10 1 0 1.506100 1.139953 2.119500 11 1 0 -0.183637 1.173095 1.726501 12 6 0 0.768658 -0.769788 1.410882 13 1 0 -0.186340 -1.165821 1.727706 14 1 0 1.502621 -1.134646 2.124151 15 6 0 -0.699015 -0.666779 -0.930680 16 1 0 -0.454346 -1.316274 -1.738035 17 6 0 -0.697984 0.663331 -0.932465 18 1 0 -0.452304 1.310236 -1.741611 19 8 0 -1.708062 -1.119864 -0.097857 20 8 0 -1.705482 1.120232 -0.100334 21 6 0 -2.466334 0.001434 0.253891 22 1 0 -3.408960 0.001913 -0.290396 23 1 0 -2.649373 0.002993 1.319776 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9849146 1.0668212 0.9917198 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 663.2498295218 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 8.10D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method2\diene+dioxole_opt631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000776 0.000197 -0.000193 Ang= -0.09 deg. Keep R1 ints in memory in canonical form, NReq=329172976. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -497.362139027 A.U. after 9 cycles NFock= 9 Conv=0.85D-08 -V/T= 2.0005 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 -0.018173962 -0.015531880 0.013895233 2 1 0.000012958 -0.000001516 0.000003713 3 6 0.023525084 0.053891840 0.001864982 4 1 -0.000001602 -0.000000333 0.000003450 5 6 0.018869404 -0.055494171 0.005023508 6 1 0.000000578 -0.000004314 0.000000095 7 6 -0.016781076 0.017754587 0.012852668 8 1 0.000000622 -0.000008717 0.000023671 9 6 0.000014887 -0.000047815 -0.000031258 10 1 -0.000001314 0.000007629 0.000001827 11 1 0.000012603 0.000005833 -0.000004398 12 6 0.000097393 -0.000053197 -0.000142000 13 1 -0.000154152 0.000032104 0.000033454 14 1 0.000009922 0.000006455 -0.000007701 15 6 -0.005375353 -0.037802047 -0.015749626 16 1 0.000001278 -0.000013087 0.000029360 17 6 -0.002073726 0.037207351 -0.017867042 18 1 -0.000031519 -0.000008652 -0.000003920 19 8 0.000139084 0.000066772 0.000120797 20 8 -0.000039947 -0.000012487 -0.000030398 21 6 -0.000037308 0.000024929 -0.000027568 22 1 -0.000009149 -0.000004565 -0.000001128 23 1 -0.000004706 -0.000014719 0.000012280 ------------------------------------------------------------------- Cartesian Forces: Max 0.055494171 RMS 0.013111965 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.042312798 RMS 0.006589890 Search for a local minimum. Step number 26 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 19 20 21 22 23 24 25 26 DE= -1.41D-06 DEPred=-1.03D-06 R= 1.37D+00 TightC=F SS= 1.41D+00 RLast= 1.19D-02 DXNew= 4.2213D+00 3.5616D-02 Trust test= 1.37D+00 RLast= 1.19D-02 DXMaxT set to 2.51D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 ITU= 1 1 0 0 1 0 Eigenvalues --- 0.00173 0.00427 0.01498 0.01728 0.02042 Eigenvalues --- 0.02118 0.02485 0.02609 0.02694 0.03107 Eigenvalues --- 0.03231 0.04282 0.04428 0.04919 0.05659 Eigenvalues --- 0.06168 0.06720 0.07037 0.07488 0.08292 Eigenvalues --- 0.09522 0.10322 0.11163 0.11719 0.12416 Eigenvalues --- 0.13937 0.14427 0.14756 0.15322 0.15514 Eigenvalues --- 0.16631 0.17291 0.20383 0.23320 0.24990 Eigenvalues --- 0.27728 0.29979 0.30506 0.32270 0.33303 Eigenvalues --- 0.33564 0.34185 0.34295 0.34483 0.35056 Eigenvalues --- 0.35076 0.35109 0.35140 0.36932 0.37171 Eigenvalues --- 0.39194 0.39760 0.41235 0.44807 0.49869 Eigenvalues --- 0.61391 0.901131000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 24 23 22 RFO step: Lambda=-1.70521700D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.10809 0.08650 -0.24440 -0.05648 0.10630 Iteration 1 RMS(Cart)= 0.00061982 RMS(Int)= 0.00000167 Iteration 2 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000166 Iteration 1 RMS(Cart)= 0.00000074 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03888 0.00000 0.00001 -0.00001 0.00000 2.03888 R2 2.53850 0.02478 0.00000 0.00000 0.00000 2.53850 R3 2.86384 -0.00060 0.00021 -0.00011 0.00010 2.86394 R4 4.15740 0.01742 0.00000 0.00000 0.00000 4.15740 R5 2.03431 0.00000 -0.00001 0.00001 0.00000 2.03431 R6 2.77263 -0.04231 0.00000 0.00000 0.00000 2.77263 R7 2.03432 0.00000 0.00001 -0.00001 0.00000 2.03432 R8 2.53850 0.02483 0.00000 0.00000 0.00000 2.53850 R9 2.03890 -0.00001 0.00000 -0.00003 -0.00003 2.03887 R10 2.86378 -0.00055 0.00004 -0.00004 -0.00001 2.86378 R11 4.15723 0.01774 0.00000 0.00000 0.00000 4.15723 R12 2.05326 0.00000 -0.00003 0.00004 0.00000 2.05326 R13 2.04363 -0.00001 0.00000 -0.00003 -0.00003 2.04360 R14 2.91857 -0.00135 -0.00003 0.00003 0.00000 2.91857 R15 2.04339 0.00062 -0.00003 0.00017 0.00013 2.04352 R16 2.05327 -0.00001 -0.00003 0.00001 -0.00003 2.05324 R17 4.49200 0.00083 -0.00019 -0.00066 -0.00085 4.49115 R18 2.01194 0.00000 0.00003 0.00002 0.00005 2.01199 R19 2.51355 0.03933 0.00000 0.00000 0.00000 2.51355 R20 2.61647 -0.00135 -0.00013 -0.00011 -0.00024 2.61623 R21 2.01197 -0.00003 -0.00009 0.00005 -0.00004 2.01193 R22 2.61592 -0.00146 0.00014 0.00006 0.00020 2.61612 R23 2.64292 0.00322 -0.00004 0.00010 0.00005 2.64298 R24 2.64297 0.00279 0.00003 -0.00008 -0.00005 2.64292 R25 2.05693 0.00000 -0.00001 0.00001 -0.00001 2.05692 R26 2.04372 0.00001 0.00005 -0.00003 0.00002 2.04374 A1 2.08047 0.00016 0.00006 -0.00001 0.00005 2.08052 A2 2.00611 -0.00018 -0.00004 0.00010 0.00006 2.00618 A3 2.10256 0.00002 -0.00009 -0.00011 -0.00020 2.10236 A4 2.12317 -0.00087 0.00005 -0.00004 0.00002 2.12318 A5 2.04456 0.00181 -0.00003 0.00006 0.00003 2.04459 A6 2.07793 -0.00098 0.00002 -0.00002 0.00000 2.07793 A7 2.07794 -0.00102 0.00002 0.00001 0.00003 2.07797 A8 2.04474 0.00185 0.00006 0.00000 0.00006 2.04480 A9 2.12305 -0.00086 -0.00007 0.00005 -0.00002 2.12302 A10 2.08042 0.00017 -0.00004 -0.00007 -0.00011 2.08032 A11 2.10238 0.00003 0.00001 -0.00009 -0.00008 2.10230 A12 2.00645 -0.00022 -0.00005 -0.00006 -0.00011 2.00634 A13 1.86466 0.00044 -0.00004 0.00002 -0.00002 1.86465 A14 1.91921 0.00076 0.00000 -0.00012 -0.00012 1.91909 A15 1.95942 -0.00192 0.00001 0.00004 0.00006 1.95948 A16 1.85577 -0.00025 0.00005 -0.00009 -0.00004 1.85573 A17 1.91331 0.00020 -0.00009 0.00006 -0.00003 1.91329 A18 1.94674 0.00083 0.00006 0.00008 0.00014 1.94688 A19 1.95962 -0.00171 -0.00002 0.00002 0.00000 1.95962 A20 1.91784 0.00106 -0.00024 0.00045 0.00021 1.91805 A21 1.86499 0.00023 -0.00014 -0.00012 -0.00027 1.86472 A22 1.94715 0.00098 0.00030 -0.00018 0.00011 1.94726 A23 1.91362 0.00009 -0.00003 -0.00006 -0.00009 1.91353 A24 1.85591 -0.00062 0.00013 -0.00012 0.00002 1.85593 A25 1.91058 0.00394 -0.00035 -0.00044 -0.00079 1.90979 A26 2.22540 0.00185 -0.00018 0.00011 -0.00007 2.22533 A27 2.00863 0.00220 0.00019 0.00007 0.00026 2.00888 A28 1.90563 -0.00472 -0.00011 0.00009 -0.00001 1.90561 A29 2.22534 0.00192 0.00009 0.00010 0.00019 2.22553 A30 1.90571 -0.00495 0.00005 -0.00010 -0.00004 1.90567 A31 2.00892 0.00227 -0.00026 0.00004 -0.00022 2.00870 A32 1.57253 0.00080 0.00034 0.00044 0.00078 1.57331 A33 1.74105 -0.00023 0.00065 -0.00009 0.00056 1.74161 A34 1.85881 0.00163 0.00021 -0.00004 0.00018 1.85898 A35 1.85892 0.00194 0.00003 0.00006 0.00008 1.85900 A36 1.85740 0.00615 -0.00007 -0.00001 -0.00009 1.85732 A37 1.92209 -0.00117 0.00011 0.00001 0.00012 1.92221 A38 1.91856 -0.00173 -0.00018 -0.00006 -0.00024 1.91832 A39 1.92209 -0.00175 0.00010 0.00006 0.00016 1.92225 A40 1.91828 -0.00175 0.00005 -0.00001 0.00004 1.91833 A41 1.92438 0.00040 -0.00001 0.00001 0.00000 1.92438 D1 0.11828 -0.00020 0.00003 -0.00011 -0.00008 0.11820 D2 2.96609 -0.00049 0.00018 -0.00010 0.00008 2.96618 D3 2.78489 -0.00024 -0.00012 -0.00015 -0.00026 2.78463 D4 -0.65048 -0.00052 0.00004 -0.00014 -0.00010 -0.65058 D5 -2.97663 -0.00076 0.00037 -0.00001 0.00035 -2.97628 D6 -0.79868 0.00006 0.00055 0.00011 0.00066 -0.79802 D7 1.20788 -0.00002 0.00051 0.00013 0.00064 1.20852 D8 0.62085 -0.00081 0.00048 0.00004 0.00053 0.62137 D9 2.79880 0.00001 0.00067 0.00017 0.00083 2.79963 D10 -1.47782 -0.00006 0.00062 0.00019 0.00081 -1.47701 D11 -2.85561 0.00030 -0.00033 -0.00010 -0.00043 -2.85604 D12 0.00034 0.00005 -0.00032 0.00012 -0.00020 0.00014 D13 0.00010 0.00002 -0.00018 -0.00009 -0.00027 -0.00016 D14 2.85606 -0.00023 -0.00016 0.00012 -0.00004 2.85602 D15 -2.96567 0.00049 -0.00007 -0.00057 -0.00064 -2.96632 D16 0.65054 0.00059 0.00013 -0.00003 0.00010 0.65063 D17 -0.11759 0.00023 -0.00004 -0.00036 -0.00040 -0.11799 D18 -2.78456 0.00033 0.00016 0.00018 0.00033 -2.78423 D19 1.47568 -0.00005 0.00028 0.00007 0.00035 1.47603 D20 -2.80059 0.00029 0.00032 -0.00009 0.00023 -2.80036 D21 -0.62228 0.00055 0.00041 -0.00005 0.00036 -0.62193 D22 -1.21028 -0.00005 0.00046 0.00059 0.00105 -1.20923 D23 0.79663 0.00028 0.00050 0.00043 0.00094 0.79757 D24 2.97494 0.00054 0.00059 0.00047 0.00107 2.97600 D25 0.00101 0.00017 -0.00063 0.00003 -0.00060 0.00041 D26 -2.16070 -0.00067 -0.00052 -0.00045 -0.00097 -2.16166 D27 2.07125 -0.00056 -0.00085 -0.00015 -0.00100 2.07025 D28 -2.06850 0.00069 -0.00053 -0.00007 -0.00060 -2.06910 D29 2.05298 -0.00015 -0.00042 -0.00054 -0.00096 2.05201 D30 0.00174 -0.00004 -0.00075 -0.00025 -0.00100 0.00075 D31 2.16407 0.00037 -0.00058 -0.00004 -0.00062 2.16345 D32 0.00236 -0.00048 -0.00046 -0.00052 -0.00098 0.00138 D33 -2.04888 -0.00036 -0.00079 -0.00022 -0.00101 -2.04989 D34 -0.77743 0.00005 -0.00085 0.00004 -0.00081 -0.77824 D35 1.40769 -0.00068 -0.00084 0.00027 -0.00058 1.40712 D36 -2.78976 -0.00041 -0.00063 0.00002 -0.00061 -2.79037 D37 0.07306 0.00026 0.00098 -0.00026 0.00072 0.07378 D38 -1.79040 -0.00153 0.00066 -0.00030 0.00037 -1.79003 D39 0.00001 0.00006 -0.00035 0.00037 0.00002 0.00003 D40 2.55587 -0.00100 -0.00064 0.00044 -0.00020 2.55567 D41 -2.55513 0.00096 -0.00023 -0.00016 -0.00039 -2.55553 D42 0.00072 -0.00010 -0.00053 -0.00008 -0.00061 0.00011 D43 2.05642 -0.00003 -0.00037 -0.00046 -0.00084 2.05558 D44 -2.47780 0.00007 0.00042 -0.00043 -0.00001 -2.47781 D45 -1.59123 -0.00056 -0.00060 0.00001 -0.00059 -1.59182 D46 0.15773 -0.00047 0.00020 0.00004 0.00024 0.15797 D47 -0.15889 0.00058 0.00066 0.00008 0.00073 -0.15816 D48 2.47714 -0.00007 0.00052 0.00017 0.00069 2.47782 D49 1.37255 0.00044 0.00081 0.00044 0.00124 1.37380 D50 -2.82763 0.00131 0.00095 0.00051 0.00145 -2.82618 D51 -0.70398 -0.00009 0.00089 0.00049 0.00137 -0.70261 D52 -0.25103 -0.00065 0.00021 0.00001 0.00021 -0.25082 D53 1.83197 0.00022 0.00034 0.00008 0.00042 1.83239 D54 -2.32757 -0.00117 0.00029 0.00006 0.00034 -2.32723 D55 0.25148 0.00063 -0.00055 -0.00005 -0.00059 0.25088 D56 -1.83152 -0.00061 -0.00069 -0.00009 -0.00078 -1.83230 D57 2.32820 0.00118 -0.00078 -0.00013 -0.00091 2.32729 Item Value Threshold Converged? Maximum Force 0.000210 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.002398 0.001800 NO RMS Displacement 0.000620 0.001200 YES Predicted change in Energy=-3.037199D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.174017 -1.178540 -0.021024 2 1 0 0.110284 -2.246589 -0.159926 3 6 0 1.379069 -0.610892 0.152563 4 1 0 2.289646 -1.175911 0.050225 5 6 0 1.441138 0.854405 0.110525 6 1 0 2.395955 1.333722 -0.021620 7 6 0 0.288055 1.511228 -0.098003 8 1 0 0.314867 2.571160 -0.297769 9 6 0 -1.003835 1.008464 0.514227 10 1 0 -1.048065 1.404452 1.525072 11 1 0 -1.849819 1.427112 -0.013533 12 6 0 -1.069365 -0.533964 0.558073 13 1 0 -1.948198 -0.909097 0.051788 14 1 0 -1.145325 -0.867036 1.589497 15 6 0 -0.248879 -0.537502 -2.082632 16 1 0 0.495303 -1.227429 -2.404784 17 6 0 -0.192220 0.790867 -2.120383 18 1 0 0.607035 1.395755 -2.479292 19 8 0 -1.555886 -0.943227 -2.291972 20 8 0 -1.460412 1.293864 -2.355390 21 6 0 -2.270793 0.198087 -2.669331 22 1 0 -2.474049 0.176433 -3.738444 23 1 0 -3.196678 0.253368 -2.113163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078928 0.000000 3 C 1.343319 2.093555 0.000000 4 H 2.116829 2.437239 1.076508 0.000000 5 C 2.399118 3.385334 1.467213 2.201314 0.000000 6 H 3.353873 4.249947 2.201345 2.512911 1.076514 7 C 2.693284 3.762529 2.399268 3.353961 1.343318 8 H 3.762536 4.824061 3.385377 4.249869 2.093428 9 C 2.541027 3.505869 2.903679 3.979172 2.482863 10 H 3.248960 4.184626 3.440403 4.469201 2.915412 11 H 3.299302 4.166475 3.821880 4.890293 3.342721 12 C 1.515531 2.200041 2.482980 3.457305 2.903532 13 H 2.140490 2.463951 3.342123 4.246234 3.821124 14 H 2.105108 2.557382 2.915982 3.776743 3.441004 15 C 2.200000 2.597456 2.766170 3.376500 3.098952 16 H 2.405810 2.495258 2.775100 3.041280 3.399326 17 C 2.901724 3.627815 3.098413 3.839194 2.765656 18 H 3.585747 4.346596 3.398431 3.980340 2.774157 19 O 2.864462 3.003414 3.834078 4.508674 4.240947 20 O 3.772719 4.452186 4.240351 5.094085 3.833127 21 C 3.858203 4.235928 4.683911 5.484656 4.683672 22 H 4.761031 5.035435 5.532299 6.235033 5.531989 23 H 4.217700 4.582676 5.178602 6.068182 5.178357 6 7 8 9 10 6 H 0.000000 7 C 2.116739 0.000000 8 H 2.436891 1.078926 0.000000 9 C 3.457094 1.515446 2.200076 0.000000 10 H 3.776047 2.104992 2.557644 1.086540 0.000000 11 H 4.246809 2.141195 2.464854 1.081427 1.735116 12 C 3.979038 2.540833 3.505761 1.544442 2.166332 13 H 4.889508 3.298671 4.166034 2.186941 2.886748 14 H 4.469865 3.249365 4.185108 2.166501 2.274481 15 C 3.839843 2.902472 3.628681 3.115068 4.174376 16 H 3.981387 3.586702 4.347568 3.970801 4.975193 17 C 3.376115 2.199910 2.597788 2.765364 3.794509 18 H 3.040434 2.405332 2.495192 3.421411 4.332939 19 O 5.094707 3.773323 4.452806 3.462458 4.509912 20 O 4.507731 2.863596 3.002817 2.919695 3.903876 21 C 5.484394 3.857948 4.235731 3.520928 4.532483 22 H 6.234664 4.760641 5.034979 4.575917 5.589817 23 H 6.067888 4.217398 4.582441 3.504556 4.379302 11 12 13 14 15 11 H 0.000000 12 C 2.186701 0.000000 13 H 2.339192 1.081386 0.000000 14 H 2.886024 1.086527 1.735201 0.000000 15 C 3.271680 2.765238 2.753456 3.794304 0.000000 16 H 4.273672 3.421638 3.479479 4.333108 1.064701 17 C 2.755224 3.114272 3.269811 4.173759 1.330112 18 H 3.480960 3.969852 4.271759 4.974539 2.151141 19 O 3.300938 2.920095 2.376612 3.903866 1.384451 20 O 2.377749 3.461523 3.299315 4.508981 2.212716 21 C 2.956516 3.520720 2.955404 4.531974 2.230122 22 H 3.978545 4.575791 3.977531 5.589391 2.864053 23 H 2.756837 3.504405 2.756273 4.378704 3.052201 16 17 18 19 20 16 H 0.000000 17 C 2.151067 0.000000 18 H 2.626620 1.064666 0.000000 19 O 2.073855 2.212715 3.191262 0.000000 20 O 3.191267 1.384393 2.073661 2.240026 0.000000 21 C 3.123039 2.230066 3.122885 1.398603 1.398571 22 H 3.544931 2.863982 3.544755 2.046691 2.046692 23 H 3.988550 3.052167 3.988400 2.038630 2.038609 21 22 23 21 C 0.000000 22 H 1.088478 0.000000 23 H 1.081500 1.780351 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 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 1.143985 -1.346659 0.059057 2 1 0 1.003403 -2.412087 -0.036781 3 6 0 2.057910 -0.734156 -0.711713 4 1 0 2.577305 -1.257409 -1.496126 5 6 0 2.057874 0.733058 -0.712534 6 1 0 2.577360 1.255502 -1.497433 7 6 0 1.144125 1.346625 0.057597 8 1 0 1.003896 2.411973 -0.039620 9 6 0 0.769030 0.773071 1.409232 10 1 0 1.504312 1.138125 2.121036 11 1 0 -0.185148 1.170659 1.726963 12 6 0 0.768636 -0.771370 1.409979 13 1 0 -0.186001 -1.168533 1.726722 14 1 0 1.503129 -1.136356 2.122614 15 6 0 -0.698671 -0.665880 -0.931478 16 1 0 -0.453692 -1.314640 -1.739367 17 6 0 -0.698179 0.664232 -0.932283 18 1 0 -0.452790 1.311980 -1.740814 19 8 0 -1.707130 -1.119929 -0.098679 20 8 0 -1.706144 1.120096 -0.099975 21 6 0 -2.466069 0.000642 0.254059 22 1 0 -3.409087 0.000722 -0.289540 23 1 0 -2.648336 0.001338 1.320089 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9849875 1.0669286 0.9917850 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 663.2616922391 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 8.10D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method2\diene+dioxole_opt631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000530 0.000067 -0.000149 Ang= -0.06 deg. Keep R1 ints in memory in canonical form, NReq=329172976. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -497.362139410 A.U. after 7 cycles NFock= 7 Conv=0.95D-08 -V/T= 2.0005 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 -0.018205534 -0.015480712 0.013889344 2 1 0.000012133 0.000002097 -0.000000760 3 6 0.023521487 0.053896097 0.001850701 4 1 0.000000203 -0.000001037 0.000000311 5 6 0.018893900 -0.055492699 0.005023521 6 1 0.000001897 -0.000008810 -0.000006852 7 6 -0.016778720 0.017742349 0.012900767 8 1 -0.000005843 -0.000003085 -0.000017512 9 6 0.000008322 -0.000039763 -0.000033754 10 1 -0.000002415 0.000005072 -0.000000168 11 1 -0.000007296 -0.000001275 -0.000002429 12 6 0.000088473 -0.000083541 -0.000131306 13 1 -0.000096830 0.000056118 0.000049289 14 1 -0.000009235 0.000004639 0.000004685 15 6 -0.005312996 -0.037788076 -0.015715476 16 1 -0.000029147 -0.000004588 0.000021448 17 6 -0.002143797 0.037218976 -0.017871180 18 1 0.000000666 -0.000008412 0.000001051 19 8 0.000070732 0.000007490 0.000022487 20 8 0.000020392 -0.000011548 -0.000013601 21 6 -0.000023930 -0.000009077 0.000033566 22 1 0.000007196 -0.000000084 -0.000000725 23 1 -0.000009660 -0.000000132 -0.000003406 ------------------------------------------------------------------- Cartesian Forces: Max 0.055492699 RMS 0.013111735 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.042317063 RMS 0.006588550 Search for a local minimum. Step number 27 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 19 20 21 22 23 24 25 26 27 DE= -3.83D-07 DEPred=-3.04D-07 R= 1.26D+00 Trust test= 1.26D+00 RLast= 5.42D-03 DXMaxT set to 2.51D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 ITU= 1 1 1 0 0 1 0 Eigenvalues --- 0.00164 0.00435 0.01490 0.01730 0.02009 Eigenvalues --- 0.02188 0.02527 0.02636 0.02700 0.03164 Eigenvalues --- 0.03225 0.04271 0.04556 0.04929 0.05644 Eigenvalues --- 0.06214 0.06334 0.07142 0.07485 0.08257 Eigenvalues --- 0.09517 0.10317 0.10933 0.11749 0.12488 Eigenvalues --- 0.13962 0.14423 0.14724 0.15318 0.15511 Eigenvalues --- 0.16166 0.17107 0.20399 0.23509 0.24961 Eigenvalues --- 0.27777 0.29834 0.30668 0.32293 0.33304 Eigenvalues --- 0.33522 0.34185 0.34305 0.34490 0.35066 Eigenvalues --- 0.35078 0.35107 0.35156 0.36867 0.37592 Eigenvalues --- 0.39282 0.39861 0.40956 0.45294 0.49929 Eigenvalues --- 0.61070 0.760571000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 27 26 25 24 23 RFO step: Lambda=-1.70312018D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.38587 -0.28451 -0.24434 0.12420 0.01878 Iteration 1 RMS(Cart)= 0.00036433 RMS(Int)= 0.00000120 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000120 Iteration 1 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03888 0.00000 -0.00001 0.00001 0.00000 2.03887 R2 2.53850 0.02479 0.00000 0.00000 0.00000 2.53850 R3 2.86394 -0.00064 0.00003 -0.00007 -0.00004 2.86390 R4 4.15740 0.01739 0.00000 0.00000 0.00000 4.15740 R5 2.03431 0.00000 0.00000 0.00000 0.00000 2.03431 R6 2.77263 -0.04232 0.00000 0.00000 0.00000 2.77263 R7 2.03432 0.00000 0.00000 -0.00001 -0.00001 2.03431 R8 2.53850 0.02484 0.00000 0.00000 0.00000 2.53850 R9 2.03887 0.00000 -0.00001 0.00001 -0.00001 2.03887 R10 2.86378 -0.00053 0.00002 -0.00002 0.00000 2.86378 R11 4.15723 0.01773 0.00000 0.00000 0.00000 4.15723 R12 2.05326 0.00000 0.00000 0.00000 0.00000 2.05327 R13 2.04360 0.00001 -0.00001 0.00001 0.00000 2.04361 R14 2.91857 -0.00135 -0.00004 -0.00001 -0.00005 2.91852 R15 2.04352 0.00059 0.00005 0.00003 0.00008 2.04360 R16 2.05324 0.00000 0.00000 0.00001 0.00000 2.05324 R17 4.49115 0.00088 0.00056 -0.00068 -0.00012 4.49102 R18 2.01199 -0.00002 0.00001 -0.00006 -0.00004 2.01195 R19 2.51355 0.03931 0.00000 0.00000 0.00000 2.51355 R20 2.61623 -0.00132 -0.00009 -0.00008 -0.00017 2.61606 R21 2.01193 0.00000 -0.00002 -0.00002 -0.00004 2.01189 R22 2.61612 -0.00151 0.00007 -0.00001 0.00006 2.61619 R23 2.64298 0.00319 0.00003 0.00001 0.00003 2.64301 R24 2.64292 0.00282 -0.00002 0.00000 -0.00002 2.64289 R25 2.05692 0.00000 0.00000 0.00000 0.00000 2.05692 R26 2.04374 0.00001 -0.00001 0.00002 0.00001 2.04375 A1 2.08052 0.00015 0.00002 -0.00004 -0.00002 2.08050 A2 2.00618 -0.00019 0.00005 0.00008 0.00012 2.00630 A3 2.10236 0.00005 -0.00017 0.00014 -0.00003 2.10233 A4 2.12318 -0.00086 0.00003 -0.00005 -0.00002 2.12316 A5 2.04459 0.00180 0.00000 0.00009 0.00008 2.04468 A6 2.07793 -0.00098 -0.00001 -0.00001 -0.00002 2.07791 A7 2.07797 -0.00102 0.00000 -0.00005 -0.00005 2.07792 A8 2.04480 0.00183 0.00001 -0.00003 -0.00002 2.04478 A9 2.12302 -0.00085 -0.00001 0.00003 0.00001 2.12304 A10 2.08032 0.00017 -0.00001 0.00009 0.00008 2.08040 A11 2.10230 0.00005 0.00007 -0.00001 0.00005 2.10235 A12 2.00634 -0.00022 -0.00003 0.00004 0.00001 2.00635 A13 1.86465 0.00045 0.00003 -0.00003 0.00000 1.86465 A14 1.91909 0.00077 -0.00008 0.00004 -0.00004 1.91905 A15 1.95948 -0.00193 0.00001 0.00006 0.00008 1.95956 A16 1.85573 -0.00025 -0.00005 -0.00001 -0.00005 1.85567 A17 1.91329 0.00021 0.00000 0.00000 0.00000 1.91329 A18 1.94688 0.00082 0.00007 -0.00007 0.00000 1.94689 A19 1.95962 -0.00171 0.00000 0.00000 0.00000 1.95962 A20 1.91805 0.00107 0.00014 0.00030 0.00044 1.91849 A21 1.86472 0.00025 -0.00014 0.00005 -0.00009 1.86462 A22 1.94726 0.00095 -0.00003 -0.00015 -0.00018 1.94708 A23 1.91353 0.00009 -0.00002 -0.00009 -0.00011 1.91342 A24 1.85593 -0.00061 0.00004 -0.00009 -0.00005 1.85587 A25 1.90979 0.00397 -0.00073 -0.00003 -0.00076 1.90903 A26 2.22533 0.00186 -0.00004 0.00011 0.00006 2.22540 A27 2.00888 0.00218 0.00010 -0.00004 0.00006 2.00894 A28 1.90561 -0.00470 0.00000 0.00001 0.00002 1.90564 A29 2.22553 0.00190 0.00009 -0.00003 0.00006 2.22559 A30 1.90567 -0.00495 -0.00001 -0.00001 -0.00002 1.90566 A31 2.00870 0.00229 -0.00007 0.00000 -0.00007 2.00863 A32 1.57331 0.00080 0.00036 0.00017 0.00053 1.57383 A33 1.74161 -0.00027 0.00067 -0.00044 0.00023 1.74184 A34 1.85898 0.00160 0.00002 0.00002 0.00004 1.85903 A35 1.85900 0.00194 0.00001 0.00001 0.00001 1.85901 A36 1.85732 0.00615 -0.00002 0.00000 -0.00002 1.85730 A37 1.92221 -0.00118 0.00008 -0.00011 -0.00003 1.92218 A38 1.91832 -0.00171 -0.00013 0.00006 -0.00007 1.91825 A39 1.92225 -0.00176 0.00007 -0.00004 0.00004 1.92229 A40 1.91833 -0.00176 0.00000 0.00008 0.00008 1.91841 A41 1.92438 0.00040 -0.00001 0.00001 0.00000 1.92438 D1 0.11820 -0.00021 -0.00001 -0.00016 -0.00017 0.11803 D2 2.96618 -0.00050 0.00004 -0.00004 0.00000 2.96618 D3 2.78463 -0.00023 -0.00023 0.00028 0.00005 2.78468 D4 -0.65058 -0.00052 -0.00018 0.00041 0.00022 -0.65036 D5 -2.97628 -0.00075 0.00053 -0.00013 0.00040 -2.97588 D6 -0.79802 0.00004 0.00060 -0.00011 0.00049 -0.79753 D7 1.20852 -0.00001 0.00065 -0.00004 0.00060 1.20912 D8 0.62137 -0.00081 0.00075 -0.00053 0.00022 0.62160 D9 2.79963 -0.00002 0.00082 -0.00050 0.00032 2.79995 D10 -1.47701 -0.00007 0.00086 -0.00044 0.00042 -1.47659 D11 -2.85604 0.00030 -0.00013 0.00003 -0.00010 -2.85614 D12 0.00014 0.00005 -0.00014 -0.00016 -0.00029 -0.00015 D13 -0.00016 0.00002 -0.00008 0.00015 0.00007 -0.00009 D14 2.85602 -0.00023 -0.00009 -0.00004 -0.00013 2.85589 D15 -2.96632 0.00052 -0.00002 0.00027 0.00025 -2.96607 D16 0.65063 0.00059 -0.00008 -0.00001 -0.00009 0.65054 D17 -0.11799 0.00024 -0.00003 0.00006 0.00003 -0.11796 D18 -2.78423 0.00031 -0.00008 -0.00022 -0.00030 -2.78453 D19 1.47603 -0.00004 0.00068 -0.00011 0.00057 1.47659 D20 -2.80036 0.00030 0.00060 -0.00012 0.00048 -2.79988 D21 -0.62193 0.00055 0.00065 -0.00013 0.00052 -0.62141 D22 -1.20923 -0.00006 0.00062 -0.00039 0.00023 -1.20900 D23 0.79757 0.00028 0.00054 -0.00040 0.00014 0.79771 D24 2.97600 0.00052 0.00059 -0.00041 0.00017 2.97618 D25 0.00041 0.00017 -0.00091 0.00035 -0.00056 -0.00015 D26 -2.16166 -0.00066 -0.00107 0.00008 -0.00100 -2.16266 D27 2.07025 -0.00054 -0.00109 0.00034 -0.00075 2.06950 D28 -2.06910 0.00068 -0.00096 0.00035 -0.00061 -2.06971 D29 2.05201 -0.00015 -0.00112 0.00007 -0.00105 2.05097 D30 0.00075 -0.00003 -0.00114 0.00034 -0.00080 -0.00006 D31 2.16345 0.00036 -0.00095 0.00040 -0.00055 2.16290 D32 0.00138 -0.00047 -0.00111 0.00013 -0.00099 0.00039 D33 -2.04989 -0.00035 -0.00113 0.00039 -0.00074 -2.05063 D34 -0.77824 0.00009 -0.00064 0.00038 -0.00027 -0.77851 D35 1.40712 -0.00066 -0.00056 0.00048 -0.00008 1.40704 D36 -2.79037 -0.00040 -0.00057 0.00023 -0.00035 -2.79072 D37 0.07378 0.00033 0.00064 -0.00062 0.00001 0.07380 D38 -1.79003 -0.00143 0.00051 -0.00065 -0.00014 -1.79017 D39 0.00003 0.00005 -0.00019 0.00021 0.00002 0.00005 D40 2.55567 -0.00100 -0.00020 0.00014 -0.00005 2.55561 D41 -2.55553 0.00095 -0.00035 0.00008 -0.00026 -2.55579 D42 0.00011 -0.00010 -0.00035 0.00001 -0.00034 -0.00023 D43 2.05558 0.00000 -0.00062 0.00017 -0.00045 2.05513 D44 -2.47781 0.00005 0.00018 -0.00024 -0.00006 -2.47787 D45 -1.59182 -0.00052 -0.00054 0.00034 -0.00020 -1.59202 D46 0.15797 -0.00047 0.00026 -0.00007 0.00019 0.15817 D47 -0.15816 0.00059 0.00030 0.00005 0.00035 -0.15781 D48 2.47782 -0.00007 0.00035 -0.00002 0.00033 2.47815 D49 1.37380 0.00043 0.00051 0.00015 0.00066 1.37446 D50 -2.82618 0.00129 0.00063 0.00005 0.00067 -2.82551 D51 -0.70261 -0.00010 0.00058 0.00003 0.00061 -0.70200 D52 -0.25082 -0.00064 -0.00008 0.00010 0.00002 -0.25079 D53 1.83239 0.00022 0.00004 0.00000 0.00004 1.83243 D54 -2.32723 -0.00117 0.00000 -0.00002 -0.00002 -2.32725 D55 0.25088 0.00063 -0.00014 -0.00010 -0.00023 0.25065 D56 -1.83230 -0.00061 -0.00026 0.00005 -0.00021 -1.83250 D57 2.32729 0.00119 -0.00029 0.00001 -0.00028 2.32701 Item Value Threshold Converged? Maximum Force 0.000114 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.001788 0.001800 YES RMS Displacement 0.000364 0.001200 YES Predicted change in Energy=-1.298235D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0789 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3433 -DE/DX = 0.0248 ! ! R3 R(1,12) 1.5155 -DE/DX = -0.0006 ! ! R4 R(1,15) 2.2 -DE/DX = 0.0174 ! ! R5 R(3,4) 1.0765 -DE/DX = 0.0 ! ! R6 R(3,5) 1.4672 -DE/DX = -0.0423 ! ! R7 R(5,6) 1.0765 -DE/DX = 0.0 ! ! R8 R(5,7) 1.3433 -DE/DX = 0.0248 ! ! R9 R(7,8) 1.0789 -DE/DX = 0.0 ! ! R10 R(7,9) 1.5154 -DE/DX = -0.0005 ! ! R11 R(7,17) 2.1999 -DE/DX = 0.0177 ! ! R12 R(9,10) 1.0865 -DE/DX = 0.0 ! ! R13 R(9,11) 1.0814 -DE/DX = 0.0 ! ! R14 R(9,12) 1.5444 -DE/DX = -0.0013 ! ! R15 R(12,13) 1.0814 -DE/DX = 0.0006 ! ! R16 R(12,14) 1.0865 -DE/DX = 0.0 ! ! R17 R(13,19) 2.3766 -DE/DX = 0.0009 ! ! R18 R(15,16) 1.0647 -DE/DX = 0.0 ! ! R19 R(15,17) 1.3301 -DE/DX = 0.0393 ! ! R20 R(15,19) 1.3845 -DE/DX = -0.0013 ! ! R21 R(17,18) 1.0647 -DE/DX = 0.0 ! ! R22 R(17,20) 1.3844 -DE/DX = -0.0015 ! ! R23 R(19,21) 1.3986 -DE/DX = 0.0032 ! ! R24 R(20,21) 1.3986 -DE/DX = 0.0028 ! ! R25 R(21,22) 1.0885 -DE/DX = 0.0 ! ! R26 R(21,23) 1.0815 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.2051 -DE/DX = 0.0002 ! ! A2 A(2,1,12) 114.9454 -DE/DX = -0.0002 ! ! A3 A(3,1,12) 120.4562 -DE/DX = 0.0001 ! ! A4 A(1,3,4) 121.6495 -DE/DX = -0.0009 ! ! A5 A(1,3,5) 117.1465 -DE/DX = 0.0018 ! ! A6 A(4,3,5) 119.0564 -DE/DX = -0.001 ! ! A7 A(3,5,6) 119.0588 -DE/DX = -0.001 ! ! A8 A(3,5,7) 117.1583 -DE/DX = 0.0018 ! ! A9 A(6,5,7) 121.6402 -DE/DX = -0.0008 ! ! A10 A(5,7,8) 119.1933 -DE/DX = 0.0002 ! ! A11 A(5,7,9) 120.4528 -DE/DX = 0.0001 ! ! A12 A(8,7,9) 114.9549 -DE/DX = -0.0002 ! ! A13 A(7,9,10) 106.8365 -DE/DX = 0.0005 ! ! A14 A(7,9,11) 109.9557 -DE/DX = 0.0008 ! ! A15 A(7,9,12) 112.2697 -DE/DX = -0.0019 ! ! A16 A(10,9,11) 106.3254 -DE/DX = -0.0002 ! ! A17 A(10,9,12) 109.6232 -DE/DX = 0.0002 ! ! A18 A(11,9,12) 111.5482 -DE/DX = 0.0008 ! ! A19 A(1,12,9) 112.278 -DE/DX = -0.0017 ! ! A20 A(1,12,13) 109.8961 -DE/DX = 0.0011 ! ! A21 A(1,12,14) 106.8404 -DE/DX = 0.0002 ! ! A22 A(9,12,13) 111.5701 -DE/DX = 0.0009 ! ! A23 A(9,12,14) 109.6372 -DE/DX = 0.0001 ! ! A24 A(13,12,14) 106.3367 -DE/DX = -0.0006 ! ! A25 A(12,13,19) 109.423 -DE/DX = 0.004 ! ! A26 A(16,15,17) 127.5021 -DE/DX = 0.0019 ! ! A27 A(16,15,19) 115.1004 -DE/DX = 0.0022 ! ! A28 A(17,15,19) 109.1836 -DE/DX = -0.0047 ! ! A29 A(15,17,18) 127.5136 -DE/DX = 0.0019 ! ! A30 A(15,17,20) 109.1871 -DE/DX = -0.0049 ! ! A31 A(18,17,20) 115.0902 -DE/DX = 0.0023 ! ! A32 A(13,19,15) 90.1439 -DE/DX = 0.0008 ! ! A33 A(13,19,21) 99.787 -DE/DX = -0.0003 ! ! A34 A(15,19,21) 106.5119 -DE/DX = 0.0016 ! ! A35 A(17,20,21) 106.513 -DE/DX = 0.0019 ! ! A36 A(19,21,20) 106.4164 -DE/DX = 0.0062 ! ! A37 A(19,21,22) 110.1347 -DE/DX = -0.0012 ! ! A38 A(19,21,23) 109.9115 -DE/DX = -0.0017 ! ! A39 A(20,21,22) 110.137 -DE/DX = -0.0018 ! ! A40 A(20,21,23) 109.912 -DE/DX = -0.0018 ! ! A41 A(22,21,23) 110.2586 -DE/DX = 0.0004 ! ! D1 D(2,1,3,4) 6.7722 -DE/DX = -0.0002 ! ! D2 D(2,1,3,5) 169.9493 -DE/DX = -0.0005 ! ! D3 D(12,1,3,4) 159.5473 -DE/DX = -0.0002 ! ! D4 D(12,1,3,5) -37.2755 -DE/DX = -0.0005 ! ! D5 D(2,1,12,9) -170.5283 -DE/DX = -0.0008 ! ! D6 D(2,1,12,13) -45.7233 -DE/DX = 0.0 ! ! D7 D(2,1,12,14) 69.2431 -DE/DX = 0.0 ! ! D8 D(3,1,12,9) 35.602 -DE/DX = -0.0008 ! ! D9 D(3,1,12,13) 160.4069 -DE/DX = 0.0 ! ! D10 D(3,1,12,14) -84.6266 -DE/DX = -0.0001 ! ! D11 D(1,3,5,6) -163.6391 -DE/DX = 0.0003 ! ! D12 D(1,3,5,7) 0.0081 -DE/DX = 0.0 ! ! D13 D(4,3,5,6) -0.0093 -DE/DX = 0.0 ! ! D14 D(4,3,5,7) 163.6379 -DE/DX = -0.0002 ! ! D15 D(3,5,7,8) -169.9574 -DE/DX = 0.0005 ! ! D16 D(3,5,7,9) 37.2784 -DE/DX = 0.0006 ! ! D17 D(6,5,7,8) -6.7602 -DE/DX = 0.0002 ! ! D18 D(6,5,7,9) -159.5244 -DE/DX = 0.0003 ! ! D19 D(5,7,9,10) 84.5701 -DE/DX = 0.0 ! ! D20 D(5,7,9,11) -160.4489 -DE/DX = 0.0003 ! ! D21 D(5,7,9,12) -35.6337 -DE/DX = 0.0005 ! ! D22 D(8,7,9,10) -69.2837 -DE/DX = -0.0001 ! ! D23 D(8,7,9,11) 45.6972 -DE/DX = 0.0003 ! ! D24 D(8,7,9,12) 170.5124 -DE/DX = 0.0005 ! ! D25 D(7,9,12,1) 0.0233 -DE/DX = 0.0002 ! ! D26 D(7,9,12,13) -123.8542 -DE/DX = -0.0007 ! ! D27 D(7,9,12,14) 118.6167 -DE/DX = -0.0005 ! ! D28 D(10,9,12,1) -118.5507 -DE/DX = 0.0007 ! ! D29 D(10,9,12,13) 117.5718 -DE/DX = -0.0002 ! ! D30 D(10,9,12,14) 0.0427 -DE/DX = 0.0 ! ! D31 D(11,9,12,1) 123.9563 -DE/DX = 0.0004 ! ! D32 D(11,9,12,13) 0.0788 -DE/DX = -0.0005 ! ! D33 D(11,9,12,14) -117.4503 -DE/DX = -0.0003 ! ! D34 D(1,12,13,19) -44.5899 -DE/DX = 0.0001 ! ! D35 D(9,12,13,19) 80.6219 -DE/DX = -0.0007 ! ! D36 D(14,12,13,19) -159.8763 -DE/DX = -0.0004 ! ! D37 D(12,13,19,15) 4.2275 -DE/DX = 0.0003 ! ! D38 D(12,13,19,21) -102.5614 -DE/DX = -0.0014 ! ! D39 D(16,15,17,18) 0.0018 -DE/DX = 0.0001 ! ! D40 D(16,15,17,20) 146.4291 -DE/DX = -0.001 ! ! D41 D(19,15,17,18) -146.4209 -DE/DX = 0.0009 ! ! D42 D(19,15,17,20) 0.0064 -DE/DX = -0.0001 ! ! D43 D(16,15,19,13) 117.7763 -DE/DX = 0.0 ! ! D44 D(16,15,19,21) -141.968 -DE/DX = 0.0001 ! ! D45 D(17,15,19,13) -91.2045 -DE/DX = -0.0005 ! ! D46 D(17,15,19,21) 9.0512 -DE/DX = -0.0005 ! ! D47 D(15,17,20,21) -9.0617 -DE/DX = 0.0006 ! ! D48 D(18,17,20,21) 141.9689 -DE/DX = -0.0001 ! ! D49 D(13,19,21,20) 78.7129 -DE/DX = 0.0004 ! ! D50 D(13,19,21,22) -161.9282 -DE/DX = 0.0013 ! ! D51 D(13,19,21,23) -40.2567 -DE/DX = -0.0001 ! ! D52 D(15,19,21,20) -14.3707 -DE/DX = -0.0006 ! ! D53 D(15,19,21,22) 104.9882 -DE/DX = 0.0002 ! ! D54 D(15,19,21,23) -133.3403 -DE/DX = -0.0012 ! ! D55 D(17,20,21,19) 14.3746 -DE/DX = 0.0006 ! ! D56 D(17,20,21,22) -104.9828 -DE/DX = -0.0006 ! ! D57 D(17,20,21,23) 133.3438 -DE/DX = 0.0012 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.174017 -1.178540 -0.021024 2 1 0 0.110284 -2.246589 -0.159926 3 6 0 1.379069 -0.610892 0.152563 4 1 0 2.289646 -1.175911 0.050225 5 6 0 1.441138 0.854405 0.110525 6 1 0 2.395955 1.333722 -0.021620 7 6 0 0.288055 1.511228 -0.098003 8 1 0 0.314867 2.571160 -0.297769 9 6 0 -1.003835 1.008464 0.514227 10 1 0 -1.048065 1.404452 1.525072 11 1 0 -1.849819 1.427112 -0.013533 12 6 0 -1.069365 -0.533964 0.558073 13 1 0 -1.948198 -0.909097 0.051788 14 1 0 -1.145325 -0.867036 1.589497 15 6 0 -0.248879 -0.537502 -2.082632 16 1 0 0.495303 -1.227429 -2.404784 17 6 0 -0.192220 0.790867 -2.120383 18 1 0 0.607035 1.395755 -2.479292 19 8 0 -1.555886 -0.943227 -2.291972 20 8 0 -1.460412 1.293864 -2.355390 21 6 0 -2.270793 0.198087 -2.669331 22 1 0 -2.474049 0.176433 -3.738444 23 1 0 -3.196678 0.253368 -2.113163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078928 0.000000 3 C 1.343319 2.093555 0.000000 4 H 2.116829 2.437239 1.076508 0.000000 5 C 2.399118 3.385334 1.467213 2.201314 0.000000 6 H 3.353873 4.249947 2.201345 2.512911 1.076514 7 C 2.693284 3.762529 2.399268 3.353961 1.343318 8 H 3.762536 4.824061 3.385377 4.249869 2.093428 9 C 2.541027 3.505869 2.903679 3.979172 2.482863 10 H 3.248960 4.184626 3.440403 4.469201 2.915412 11 H 3.299302 4.166475 3.821880 4.890293 3.342721 12 C 1.515531 2.200041 2.482980 3.457305 2.903532 13 H 2.140490 2.463951 3.342123 4.246234 3.821124 14 H 2.105108 2.557382 2.915982 3.776743 3.441004 15 C 2.200000 2.597456 2.766170 3.376500 3.098952 16 H 2.405810 2.495258 2.775100 3.041280 3.399326 17 C 2.901724 3.627815 3.098413 3.839194 2.765656 18 H 3.585747 4.346596 3.398431 3.980340 2.774157 19 O 2.864462 3.003414 3.834078 4.508674 4.240947 20 O 3.772719 4.452186 4.240351 5.094085 3.833127 21 C 3.858203 4.235928 4.683911 5.484656 4.683672 22 H 4.761031 5.035435 5.532299 6.235033 5.531989 23 H 4.217700 4.582676 5.178602 6.068182 5.178357 6 7 8 9 10 6 H 0.000000 7 C 2.116739 0.000000 8 H 2.436891 1.078926 0.000000 9 C 3.457094 1.515446 2.200076 0.000000 10 H 3.776047 2.104992 2.557644 1.086540 0.000000 11 H 4.246809 2.141195 2.464854 1.081427 1.735116 12 C 3.979038 2.540833 3.505761 1.544442 2.166332 13 H 4.889508 3.298671 4.166034 2.186941 2.886748 14 H 4.469865 3.249365 4.185108 2.166501 2.274481 15 C 3.839843 2.902472 3.628681 3.115068 4.174376 16 H 3.981387 3.586702 4.347568 3.970801 4.975193 17 C 3.376115 2.199910 2.597788 2.765364 3.794509 18 H 3.040434 2.405332 2.495192 3.421411 4.332939 19 O 5.094707 3.773323 4.452806 3.462458 4.509912 20 O 4.507731 2.863596 3.002817 2.919695 3.903876 21 C 5.484394 3.857948 4.235731 3.520928 4.532483 22 H 6.234664 4.760641 5.034979 4.575917 5.589817 23 H 6.067888 4.217398 4.582441 3.504556 4.379302 11 12 13 14 15 11 H 0.000000 12 C 2.186701 0.000000 13 H 2.339192 1.081386 0.000000 14 H 2.886024 1.086527 1.735201 0.000000 15 C 3.271680 2.765238 2.753456 3.794304 0.000000 16 H 4.273672 3.421638 3.479479 4.333108 1.064701 17 C 2.755224 3.114272 3.269811 4.173759 1.330112 18 H 3.480960 3.969852 4.271759 4.974539 2.151141 19 O 3.300938 2.920095 2.376612 3.903866 1.384451 20 O 2.377749 3.461523 3.299315 4.508981 2.212716 21 C 2.956516 3.520720 2.955404 4.531974 2.230122 22 H 3.978545 4.575791 3.977531 5.589391 2.864053 23 H 2.756837 3.504405 2.756273 4.378704 3.052201 16 17 18 19 20 16 H 0.000000 17 C 2.151067 0.000000 18 H 2.626620 1.064666 0.000000 19 O 2.073855 2.212715 3.191262 0.000000 20 O 3.191267 1.384393 2.073661 2.240026 0.000000 21 C 3.123039 2.230066 3.122885 1.398603 1.398571 22 H 3.544931 2.863982 3.544755 2.046691 2.046692 23 H 3.988550 3.052167 3.988400 2.038630 2.038609 21 22 23 21 C 0.000000 22 H 1.088478 0.000000 23 H 1.081500 1.780351 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 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 1.143985 -1.346659 0.059057 2 1 0 1.003403 -2.412087 -0.036781 3 6 0 2.057910 -0.734156 -0.711713 4 1 0 2.577305 -1.257409 -1.496126 5 6 0 2.057874 0.733058 -0.712534 6 1 0 2.577360 1.255502 -1.497433 7 6 0 1.144125 1.346625 0.057597 8 1 0 1.003896 2.411973 -0.039620 9 6 0 0.769030 0.773071 1.409232 10 1 0 1.504312 1.138125 2.121036 11 1 0 -0.185148 1.170659 1.726963 12 6 0 0.768636 -0.771370 1.409979 13 1 0 -0.186001 -1.168533 1.726722 14 1 0 1.503129 -1.136356 2.122614 15 6 0 -0.698671 -0.665880 -0.931478 16 1 0 -0.453692 -1.314640 -1.739367 17 6 0 -0.698179 0.664232 -0.932283 18 1 0 -0.452790 1.311980 -1.740814 19 8 0 -1.707130 -1.119929 -0.098679 20 8 0 -1.706144 1.120096 -0.099975 21 6 0 -2.466069 0.000642 0.254059 22 1 0 -3.409087 0.000722 -0.289540 23 1 0 -2.648336 0.001338 1.320089 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9849875 1.0669286 0.9917850 ********************************************************************** 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -20.58275 -20.58273 -11.33577 -11.27785 -11.27617 Alpha occ. eigenvalues -- -11.22916 -11.22912 -11.21600 -11.21544 -11.21121 Alpha occ. eigenvalues -- -11.21038 -1.47016 -1.35130 -1.13080 -1.04244 Alpha occ. eigenvalues -- -1.00800 -0.99833 -0.88521 -0.83884 -0.82146 Alpha occ. eigenvalues -- -0.79943 -0.73734 -0.71197 -0.67973 -0.65648 Alpha occ. eigenvalues -- -0.62098 -0.61520 -0.60288 -0.57352 -0.56948 Alpha occ. eigenvalues -- -0.55932 -0.54752 -0.53208 -0.52466 -0.49921 Alpha occ. eigenvalues -- -0.48039 -0.46456 -0.45250 -0.41703 -0.28943 Alpha occ. eigenvalues -- -0.28090 Alpha virt. eigenvalues -- 0.14588 0.15126 0.23024 0.25815 0.27603 Alpha virt. eigenvalues -- 0.28707 0.28949 0.30918 0.30941 0.32305 Alpha virt. eigenvalues -- 0.32680 0.34157 0.34622 0.35272 0.36192 Alpha virt. eigenvalues -- 0.37112 0.40014 0.40409 0.41851 0.43257 Alpha virt. eigenvalues -- 0.48103 0.49709 0.52076 0.59935 0.63249 Alpha virt. eigenvalues -- 0.66832 0.67221 0.68164 0.71136 0.74246 Alpha virt. eigenvalues -- 0.75777 0.79274 0.79828 0.81157 0.81863 Alpha virt. eigenvalues -- 0.83630 0.84258 0.85182 0.89587 0.91906 Alpha virt. eigenvalues -- 0.94066 0.95428 0.97082 0.97835 1.01612 Alpha virt. eigenvalues -- 1.03344 1.04901 1.05300 1.06859 1.07597 Alpha virt. eigenvalues -- 1.07979 1.10298 1.11207 1.11423 1.12800 Alpha virt. eigenvalues -- 1.12816 1.14444 1.15833 1.16353 1.17711 Alpha virt. eigenvalues -- 1.20143 1.21782 1.23514 1.23986 1.26845 Alpha virt. eigenvalues -- 1.30337 1.34006 1.35537 1.37891 1.39192 Alpha virt. eigenvalues -- 1.41870 1.46282 1.48010 1.53299 1.54112 Alpha virt. eigenvalues -- 1.59110 1.60542 1.64132 1.65154 1.66238 Alpha virt. eigenvalues -- 1.70368 1.73667 1.75074 1.76398 1.82866 Alpha virt. eigenvalues -- 1.88382 1.90143 1.92658 1.98832 1.99177 Alpha virt. eigenvalues -- 2.02856 2.03632 2.04584 2.14610 2.15902 Alpha virt. eigenvalues -- 2.17066 2.20043 2.20663 2.22325 2.22348 Alpha virt. eigenvalues -- 2.26533 2.26582 2.27593 2.28585 2.32368 Alpha virt. eigenvalues -- 2.32583 2.34139 2.34349 2.37717 2.38191 Alpha virt. eigenvalues -- 2.40533 2.42271 2.42890 2.46572 2.49457 Alpha virt. eigenvalues -- 2.54883 2.56735 2.60101 2.61068 2.62760 Alpha virt. eigenvalues -- 2.64803 2.67133 2.68772 2.69779 2.71738 Alpha virt. eigenvalues -- 2.71932 2.75762 2.76080 2.79958 2.80797 Alpha virt. eigenvalues -- 2.82295 2.84449 2.84665 2.87698 2.89633 Alpha virt. eigenvalues -- 2.90032 2.91637 2.92744 2.94378 2.95284 Alpha virt. eigenvalues -- 2.95787 2.99415 3.03468 3.04749 3.09336 Alpha virt. eigenvalues -- 3.09934 3.11825 3.14127 3.14813 3.17916 Alpha virt. eigenvalues -- 3.18674 3.25488 3.25508 3.28140 3.32633 Alpha virt. eigenvalues -- 3.34503 3.35890 3.42482 3.50235 3.53748 Alpha virt. eigenvalues -- 3.62526 3.63570 3.66577 3.67298 3.69358 Alpha virt. eigenvalues -- 3.73034 3.77593 3.80746 3.82720 3.88695 Alpha virt. eigenvalues -- 3.95897 4.09952 4.16944 4.54839 4.64694 Alpha virt. eigenvalues -- 4.73565 4.77947 4.85577 4.96334 4.98904 Alpha virt. eigenvalues -- 5.02262 5.10856 5.29398 5.56135 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.082269 0.408889 0.571316 -0.039199 -0.071559 0.002762 2 H 0.408889 0.540345 -0.036994 -0.004815 0.004416 -0.000103 3 C 0.571316 -0.036994 4.919907 0.408042 0.507463 -0.036796 4 H -0.039199 -0.004815 0.408042 0.541966 -0.036809 -0.002337 5 C -0.071559 0.004416 0.507463 -0.036809 4.919915 0.408035 6 H 0.002762 -0.000103 -0.036796 -0.002337 0.408035 0.541941 7 C -0.035045 0.000449 -0.071555 0.002762 0.571311 -0.039201 8 H 0.000449 0.000007 0.004414 -0.000103 -0.037015 -0.004818 9 C -0.044601 0.003524 -0.006166 -0.000011 -0.058570 0.003260 10 H 0.003180 -0.000067 0.000938 -0.000003 -0.005974 -0.000078 11 H 0.002423 -0.000124 0.000245 0.000009 0.004503 -0.000109 12 C 0.352547 -0.039370 -0.058542 0.003261 -0.006201 -0.000011 13 H -0.041566 -0.001434 0.004510 -0.000109 0.000247 0.000009 14 H -0.044901 -0.001015 -0.005964 -0.000078 0.000935 -0.000003 15 C 0.103426 -0.009978 -0.043660 0.000214 -0.030773 0.000063 16 H -0.024588 -0.001134 -0.007984 0.000198 0.002566 0.000030 17 C -0.022480 0.000966 -0.030852 0.000062 -0.043635 0.000216 18 H 0.001664 -0.000043 0.002573 0.000030 -0.008016 0.000198 19 O -0.009089 0.000505 0.000664 -0.000015 0.000716 0.000002 20 O -0.000074 -0.000023 0.000718 0.000002 0.000662 -0.000015 21 C 0.000446 -0.000036 -0.000035 0.000000 -0.000035 0.000000 22 H -0.000056 -0.000001 0.000011 0.000000 0.000011 0.000000 23 H 0.000175 0.000006 -0.000010 0.000000 -0.000010 0.000000 7 8 9 10 11 12 1 C -0.035045 0.000449 -0.044601 0.003180 0.002423 0.352547 2 H 0.000449 0.000007 0.003524 -0.000067 -0.000124 -0.039370 3 C -0.071555 0.004414 -0.006166 0.000938 0.000245 -0.058542 4 H 0.002762 -0.000103 -0.000011 -0.000003 0.000009 0.003261 5 C 0.571311 -0.037015 -0.058570 -0.005974 0.004503 -0.006201 6 H -0.039201 -0.004818 0.003260 -0.000078 -0.000109 -0.000011 7 C 5.082385 0.408900 0.352570 -0.044944 -0.041458 -0.044584 8 H 0.408900 0.540332 -0.039348 -0.001014 -0.001433 0.003524 9 C 0.352570 -0.039348 4.966459 0.422256 0.408000 0.322506 10 H -0.044944 -0.001014 0.422256 0.570936 -0.033621 -0.038711 11 H -0.041458 -0.001433 0.408000 -0.033621 0.563851 -0.033297 12 C -0.044584 0.003524 0.322506 -0.038711 -0.033297 4.966726 13 H 0.002419 -0.000124 -0.033272 0.003046 -0.007700 0.408012 14 H 0.003185 -0.000067 -0.038688 -0.010070 0.003042 0.422228 15 C -0.022513 0.000962 -0.012148 0.000163 0.001560 -0.023622 16 H 0.001662 -0.000043 0.000148 0.000003 -0.000035 0.000944 17 C 0.103371 -0.009972 -0.023621 0.002155 -0.011566 -0.012189 18 H -0.024618 -0.001129 0.000943 -0.000027 0.000338 0.000149 19 O -0.000072 -0.000023 0.002084 -0.000013 0.000339 -0.009804 20 O -0.009133 0.000506 -0.009784 0.000093 0.008611 0.002090 21 C 0.000447 -0.000036 0.000037 -0.000007 -0.001907 0.000041 22 H -0.000056 -0.000001 0.000014 0.000000 0.000145 0.000013 23 H 0.000175 0.000006 0.000265 -0.000013 -0.001172 0.000268 13 14 15 16 17 18 1 C -0.041566 -0.044901 0.103426 -0.024588 -0.022480 0.001664 2 H -0.001434 -0.001015 -0.009978 -0.001134 0.000966 -0.000043 3 C 0.004510 -0.005964 -0.043660 -0.007984 -0.030852 0.002573 4 H -0.000109 -0.000078 0.000214 0.000198 0.000062 0.000030 5 C 0.000247 0.000935 -0.030773 0.002566 -0.043635 -0.008016 6 H 0.000009 -0.000003 0.000063 0.000030 0.000216 0.000198 7 C 0.002419 0.003185 -0.022513 0.001662 0.103371 -0.024618 8 H -0.000124 -0.000067 0.000962 -0.000043 -0.009972 -0.001129 9 C -0.033272 -0.038688 -0.012148 0.000148 -0.023621 0.000943 10 H 0.003046 -0.010070 0.000163 0.000003 0.002155 -0.000027 11 H -0.007700 0.003042 0.001560 -0.000035 -0.011566 0.000338 12 C 0.408012 0.422228 -0.023622 0.000944 -0.012189 0.000149 13 H 0.563893 -0.033605 -0.011612 0.000340 0.001557 -0.000035 14 H -0.033605 0.570878 0.002156 -0.000027 0.000165 0.000003 15 C -0.011612 0.002156 4.821007 0.418299 0.602530 -0.032993 16 H 0.000340 -0.000027 0.418299 0.491959 -0.033006 0.000395 17 C 0.001557 0.000165 0.602530 -0.033006 4.821081 0.418313 18 H -0.000035 0.000003 -0.032993 0.000395 0.418313 0.491966 19 O 0.008637 0.000093 0.186790 -0.030665 -0.053361 0.002259 20 O 0.000342 -0.000013 -0.053378 0.002258 0.186748 -0.030667 21 C -0.001916 -0.000007 -0.049182 0.003518 -0.049185 0.003519 22 H 0.000146 0.000000 0.002937 0.000398 0.002931 0.000399 23 H -0.001178 -0.000013 0.004127 -0.000224 0.004133 -0.000224 19 20 21 22 23 1 C -0.009089 -0.000074 0.000446 -0.000056 0.000175 2 H 0.000505 -0.000023 -0.000036 -0.000001 0.000006 3 C 0.000664 0.000718 -0.000035 0.000011 -0.000010 4 H -0.000015 0.000002 0.000000 0.000000 0.000000 5 C 0.000716 0.000662 -0.000035 0.000011 -0.000010 6 H 0.000002 -0.000015 0.000000 0.000000 0.000000 7 C -0.000072 -0.009133 0.000447 -0.000056 0.000175 8 H -0.000023 0.000506 -0.000036 -0.000001 0.000006 9 C 0.002084 -0.009784 0.000037 0.000014 0.000265 10 H -0.000013 0.000093 -0.000007 0.000000 -0.000013 11 H 0.000339 0.008611 -0.001907 0.000145 -0.001172 12 C -0.009804 0.002090 0.000041 0.000013 0.000268 13 H 0.008637 0.000342 -0.001916 0.000146 -0.001178 14 H 0.000093 -0.000013 -0.000007 0.000000 -0.000013 15 C 0.186790 -0.053378 -0.049182 0.002937 0.004127 16 H -0.030665 0.002258 0.003518 0.000398 -0.000224 17 C -0.053361 0.186748 -0.049185 0.002931 0.004133 18 H 0.002259 -0.030667 0.003519 0.000399 -0.000224 19 O 8.447515 -0.050209 0.239974 -0.046951 -0.038896 20 O -0.050209 8.447543 0.239990 -0.046949 -0.038903 21 C 0.239974 0.239990 4.346840 0.413136 0.418099 22 H -0.046951 -0.046949 0.413136 0.627405 -0.059676 23 H -0.038896 -0.038903 0.418099 -0.059676 0.595005 Mulliken charges: 1 1 C -0.196387 2 H 0.136030 3 C -0.122242 4 H 0.126932 5 C -0.122182 6 H 0.126954 7 C -0.196455 8 H 0.136025 9 C -0.215856 10 H 0.131771 11 H 0.139356 12 C -0.215979 13 H 0.139396 14 H 0.131767 15 C 0.145625 16 H 0.174987 17 C 0.145641 18 H 0.175006 19 O -0.650478 20 O -0.650417 21 C 0.436301 22 H 0.106145 23 H 0.118060 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.060357 3 C 0.004690 5 C 0.004772 7 C -0.060430 9 C 0.055271 12 C 0.055184 15 C 0.320611 17 C 0.320647 19 O -0.650478 20 O -0.650417 21 C 0.660506 Electronic spatial extent (au): = 1409.4062 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3606 Y= 0.0003 Z= -0.6502 Tot= 0.7435 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.5066 YY= -66.9631 ZZ= -61.4642 XY= -0.0025 XZ= -2.3957 YZ= 0.0039 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5286 YY= -1.9851 ZZ= 3.5137 XY= -0.0025 XZ= -2.3957 YZ= 0.0039 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -40.5503 YYY= -0.0121 ZZZ= -3.1905 XYY= 5.3806 XXY= 0.0204 XXZ= 0.7589 XZZ= -4.2088 YZZ= 0.0056 YYZ= -5.0678 XYZ= -0.0099 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -994.8568 YYYY= -444.9648 ZZZZ= -384.2094 XXXY= -0.0391 XXXZ= -24.4134 YYYX= 0.0045 YYYZ= 0.0051 ZZZX= -3.8213 ZZZY= -0.0088 XXYY= -265.9232 XXZZ= -218.2590 YYZZ= -132.8736 XXYZ= 0.0201 YYXZ= -3.5644 ZZXY= 0.0005 N-N= 6.632616922391D+02 E-N=-2.491289296205D+03 KE= 4.970971171412D+02 1|1| IMPERIAL COLLEGE-CHWS-282|FOpt|RHF|6-31G(d,p)|C9H12O2|FHT14|08-Fe b-2018|0||# opt=modredundant hf/6-31g(d,p) geom=connectivity integral= grid=ultrafine||diene+dioxole_opt621Gd||0,1|C,0.174017453,-1.178539813 4,-0.021024234|H,0.1102836884,-2.246589484,-0.1599259903|C,1.379068858 4,-0.6108921854,0.1525625246|H,2.2896455528,-1.1759109454,0.0502246866 |C,1.4411384473,0.8544049403,0.11052505|H,2.3959548779,1.3337221396,-0 .0216201073|C,0.2880546581,1.5112277918,-0.098003327|H,0.3148673373,2. 5711600306,-0.2977692477|C,-1.0038354238,1.0084643118,0.5142269942|H,- 1.0480648366,1.4044518577,1.5250718791|H,-1.8498193446,1.4271119291,-0 .0135329783|C,-1.0693654075,-0.5339637414,0.5580734214|H,-1.9481975506 ,-0.9090969486,0.0517879561|H,-1.1453246346,-0.8670357382,1.5894973115 |C,-0.2488785541,-0.5375017472,-2.0826324022|H,0.4953034595,-1.2274291 273,-2.4047835672|C,-0.1922203404,0.7908668659,-2.1203834552|H,0.60703 4563,1.3957553855,-2.4792924829|O,-1.5558857998,-0.9432273278,-2.29197 20003|O,-1.4604122115,1.2938639201,-2.3553903953|C,-2.2707927835,0.198 0873161,-2.6693313673|H,-2.4740491139,0.1764334116,-3.7384438714|H,-3. 1966783049,0.2533678986,-2.113163137||Version=EM64W-G09RevD.01|State=1 -A|HF=-497.3621394|RMSD=9.483e-009|RMSF=1.311e-002|Dipole=0.1011707,-0 .0118764,-0.2742058|Quadrupole=2.769786,-1.46421,-1.305576,-0.2263322, -1.5821683,0.0716592|PG=C01 [X(C9H12O2)]||@ ERROR IS A HARDY PLANT... IT FLOURISHETH IN EVERY SOIL. MARTIN FARQUHAR TUPPER Job cpu time: 0 days 0 hours 16 minutes 37.0 seconds. File lengths (MBytes): RWF= 25 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 08 17:02:07 2018.