Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5912. 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 31-Oct-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\2\at3815optPM6endo.chk Default route: MaxDisk=10GB -------------------------------------------------------------------- # opt=(calcfc,ts) freq pm6 geom=connectivity integral=grid=ultrafine -------------------------------------------------------------------- 1/5=1,10=4,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.03334 0.6925 -0.7116 C 1.16011 1.36499 0.09732 C 1.12135 -1.36548 0.13411 C 2.01564 -0.73987 -0.69116 H 2.6068 1.19733 -1.48285 H 0.99782 2.4376 -0.01202 H 0.93787 -2.43819 0.06107 H 2.5766 -1.28122 -1.44629 C 0.69017 -0.74568 1.43757 H 1.38421 -1.10939 2.2251 H -0.31227 -1.12223 1.72557 C 0.70284 0.79426 1.41325 H 1.39155 1.17149 2.19898 H -0.29742 1.19578 1.67469 C -2.38466 0.01524 0.346 C -0.64682 0.67205 -1.01614 C -0.6498 -0.70362 -0.99059 H -3.41667 0.01409 -0.02957 H -0.29396 1.41278 -1.70451 H -0.32069 -1.46741 -1.66664 H -2.27103 0.03417 1.43717 O -1.70789 -1.16165 -0.17299 O -1.6966 1.16775 -0.21366 Add virtual bond connecting atoms C16 and C2 Dist= 4.22D+00. Add virtual bond connecting atoms C17 and C3 Dist= 4.16D+00. Add virtual bond connecting atoms H19 and C2 Dist= 4.38D+00. Add virtual bond connecting atoms H20 and C3 Dist= 4.36D+00. Add virtual bond connecting atoms H20 and H7 Dist= 4.44D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3672 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4326 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0856 calculate D2E/DX2 analytically ! ! R4 R(2,6) 1.0903 calculate D2E/DX2 analytically ! ! R5 R(2,12) 1.5055 calculate D2E/DX2 analytically ! ! R6 R(2,16) 2.2327 calculate D2E/DX2 analytically ! ! R7 R(2,19) 2.3159 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.3683 calculate D2E/DX2 analytically ! ! R9 R(3,7) 1.0907 calculate D2E/DX2 analytically ! ! R10 R(3,9) 1.5063 calculate D2E/DX2 analytically ! ! R11 R(3,17) 2.2 calculate D2E/DX2 analytically ! ! R12 R(3,20) 2.3092 calculate D2E/DX2 analytically ! ! R13 R(4,8) 1.0853 calculate D2E/DX2 analytically ! ! R14 R(7,20) 2.3476 calculate D2E/DX2 analytically ! ! R15 R(9,10) 1.1109 calculate D2E/DX2 analytically ! ! R16 R(9,11) 1.1089 calculate D2E/DX2 analytically ! ! R17 R(9,12) 1.5402 calculate D2E/DX2 analytically ! ! R18 R(12,13) 1.1109 calculate D2E/DX2 analytically ! ! R19 R(12,14) 1.1091 calculate D2E/DX2 analytically ! ! R20 R(15,18) 1.0982 calculate D2E/DX2 analytically ! ! R21 R(15,21) 1.0972 calculate D2E/DX2 analytically ! ! R22 R(15,22) 1.4534 calculate D2E/DX2 analytically ! ! R23 R(15,23) 1.4543 calculate D2E/DX2 analytically ! ! R24 R(16,17) 1.3759 calculate D2E/DX2 analytically ! ! R25 R(16,19) 1.071 calculate D2E/DX2 analytically ! ! R26 R(16,23) 1.4113 calculate D2E/DX2 analytically ! ! R27 R(17,20) 1.0718 calculate D2E/DX2 analytically ! ! R28 R(17,22) 1.4134 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.3897 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 121.9387 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 118.7899 calculate D2E/DX2 analytically ! ! A4 A(1,2,6) 121.3083 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 121.6483 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 93.9668 calculate D2E/DX2 analytically ! ! A7 A(1,2,19) 87.1821 calculate D2E/DX2 analytically ! ! A8 A(6,2,12) 114.5437 calculate D2E/DX2 analytically ! ! A9 A(6,2,16) 97.7496 calculate D2E/DX2 analytically ! ! A10 A(6,2,19) 78.9432 calculate D2E/DX2 analytically ! ! A11 A(12,2,16) 94.154 calculate D2E/DX2 analytically ! ! A12 A(12,2,19) 119.8139 calculate D2E/DX2 analytically ! ! A13 A(4,3,7) 121.2797 calculate D2E/DX2 analytically ! ! A14 A(4,3,9) 121.39 calculate D2E/DX2 analytically ! ! A15 A(4,3,17) 94.6048 calculate D2E/DX2 analytically ! ! A16 A(4,3,20) 87.5923 calculate D2E/DX2 analytically ! ! A17 A(7,3,9) 114.4853 calculate D2E/DX2 analytically ! ! A18 A(7,3,17) 97.2505 calculate D2E/DX2 analytically ! ! A19 A(9,3,17) 95.0567 calculate D2E/DX2 analytically ! ! A20 A(9,3,20) 120.943 calculate D2E/DX2 analytically ! ! A21 A(1,4,3) 118.2826 calculate D2E/DX2 analytically ! ! A22 A(1,4,8) 118.8408 calculate D2E/DX2 analytically ! ! A23 A(3,4,8) 121.9646 calculate D2E/DX2 analytically ! ! A24 A(3,9,10) 107.4498 calculate D2E/DX2 analytically ! ! A25 A(3,9,11) 110.1073 calculate D2E/DX2 analytically ! ! A26 A(3,9,12) 113.2895 calculate D2E/DX2 analytically ! ! A27 A(10,9,11) 105.6333 calculate D2E/DX2 analytically ! ! A28 A(10,9,12) 109.4754 calculate D2E/DX2 analytically ! ! A29 A(11,9,12) 110.5521 calculate D2E/DX2 analytically ! ! A30 A(2,12,9) 113.2874 calculate D2E/DX2 analytically ! ! A31 A(2,12,13) 107.5301 calculate D2E/DX2 analytically ! ! A32 A(2,12,14) 110.0431 calculate D2E/DX2 analytically ! ! A33 A(9,12,13) 109.4793 calculate D2E/DX2 analytically ! ! A34 A(9,12,14) 110.5379 calculate D2E/DX2 analytically ! ! A35 A(13,12,14) 105.633 calculate D2E/DX2 analytically ! ! A36 A(18,15,21) 115.9397 calculate D2E/DX2 analytically ! ! A37 A(18,15,22) 108.3369 calculate D2E/DX2 analytically ! ! A38 A(18,15,23) 108.2907 calculate D2E/DX2 analytically ! ! A39 A(21,15,22) 108.714 calculate D2E/DX2 analytically ! ! A40 A(21,15,23) 108.6653 calculate D2E/DX2 analytically ! ! A41 A(22,15,23) 106.4981 calculate D2E/DX2 analytically ! ! A42 A(2,16,17) 107.626 calculate D2E/DX2 analytically ! ! A43 A(2,16,23) 102.0883 calculate D2E/DX2 analytically ! ! A44 A(17,16,19) 134.7612 calculate D2E/DX2 analytically ! ! A45 A(17,16,23) 109.8162 calculate D2E/DX2 analytically ! ! A46 A(19,16,23) 111.5685 calculate D2E/DX2 analytically ! ! A47 A(3,17,16) 107.9711 calculate D2E/DX2 analytically ! ! A48 A(3,17,22) 102.0907 calculate D2E/DX2 analytically ! ! A49 A(16,17,20) 134.4374 calculate D2E/DX2 analytically ! ! A50 A(16,17,22) 109.6553 calculate D2E/DX2 analytically ! ! A51 A(20,17,22) 111.3339 calculate D2E/DX2 analytically ! ! A52 A(7,20,17) 89.7194 calculate D2E/DX2 analytically ! ! A53 A(15,22,17) 107.0214 calculate D2E/DX2 analytically ! ! A54 A(15,23,16) 107.0022 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,6) -168.3346 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) 30.5809 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,16) -66.7754 calculate D2E/DX2 analytically ! ! D4 D(4,1,2,19) -93.0891 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,6) 0.7819 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,12) -160.3026 calculate D2E/DX2 analytically ! ! D7 D(5,1,2,16) 102.3411 calculate D2E/DX2 analytically ! ! D8 D(5,1,2,19) 76.0274 calculate D2E/DX2 analytically ! ! D9 D(2,1,4,3) 0.2381 calculate D2E/DX2 analytically ! ! D10 D(2,1,4,8) 169.5287 calculate D2E/DX2 analytically ! ! D11 D(5,1,4,3) -169.2274 calculate D2E/DX2 analytically ! ! D12 D(5,1,4,8) 0.0633 calculate D2E/DX2 analytically ! ! D13 D(1,2,12,9) -28.8851 calculate D2E/DX2 analytically ! ! D14 D(1,2,12,13) 92.2247 calculate D2E/DX2 analytically ! ! D15 D(1,2,12,14) -153.1895 calculate D2E/DX2 analytically ! ! D16 D(6,2,12,9) 168.8418 calculate D2E/DX2 analytically ! ! D17 D(6,2,12,13) -70.0484 calculate D2E/DX2 analytically ! ! D18 D(6,2,12,14) 44.5374 calculate D2E/DX2 analytically ! ! D19 D(16,2,12,9) 68.3675 calculate D2E/DX2 analytically ! ! D20 D(16,2,12,13) -170.5227 calculate D2E/DX2 analytically ! ! D21 D(16,2,12,14) -55.9369 calculate D2E/DX2 analytically ! ! D22 D(19,2,12,9) 77.7716 calculate D2E/DX2 analytically ! ! D23 D(19,2,12,13) -161.1186 calculate D2E/DX2 analytically ! ! D24 D(19,2,12,14) -46.5328 calculate D2E/DX2 analytically ! ! D25 D(1,2,16,17) 58.245 calculate D2E/DX2 analytically ! ! D26 D(1,2,16,23) 173.8278 calculate D2E/DX2 analytically ! ! D27 D(6,2,16,17) -179.4023 calculate D2E/DX2 analytically ! ! D28 D(6,2,16,23) -63.8195 calculate D2E/DX2 analytically ! ! D29 D(12,2,16,17) -63.9218 calculate D2E/DX2 analytically ! ! D30 D(12,2,16,23) 51.6609 calculate D2E/DX2 analytically ! ! D31 D(7,3,4,1) 168.8476 calculate D2E/DX2 analytically ! ! D32 D(7,3,4,8) -0.0905 calculate D2E/DX2 analytically ! ! D33 D(9,3,4,1) -31.3041 calculate D2E/DX2 analytically ! ! D34 D(9,3,4,8) 159.7578 calculate D2E/DX2 analytically ! ! D35 D(17,3,4,1) 67.4812 calculate D2E/DX2 analytically ! ! D36 D(17,3,4,8) -101.4569 calculate D2E/DX2 analytically ! ! D37 D(20,3,4,1) 93.9511 calculate D2E/DX2 analytically ! ! D38 D(20,3,4,8) -74.987 calculate D2E/DX2 analytically ! ! D39 D(4,3,9,10) -90.8969 calculate D2E/DX2 analytically ! ! D40 D(4,3,9,11) 154.5277 calculate D2E/DX2 analytically ! ! D41 D(4,3,9,12) 30.1537 calculate D2E/DX2 analytically ! ! D42 D(7,3,9,10) 70.2268 calculate D2E/DX2 analytically ! ! D43 D(7,3,9,11) -44.3486 calculate D2E/DX2 analytically ! ! D44 D(7,3,9,12) -168.7226 calculate D2E/DX2 analytically ! ! D45 D(17,3,9,10) 170.5686 calculate D2E/DX2 analytically ! ! D46 D(17,3,9,11) 55.9932 calculate D2E/DX2 analytically ! ! D47 D(17,3,9,12) -68.3809 calculate D2E/DX2 analytically ! ! D48 D(20,3,9,10) 161.1391 calculate D2E/DX2 analytically ! ! D49 D(20,3,9,11) 46.5637 calculate D2E/DX2 analytically ! ! D50 D(20,3,9,12) -77.8103 calculate D2E/DX2 analytically ! ! D51 D(4,3,17,16) -58.562 calculate D2E/DX2 analytically ! ! D52 D(4,3,17,22) -174.1004 calculate D2E/DX2 analytically ! ! D53 D(7,3,17,16) 179.0709 calculate D2E/DX2 analytically ! ! D54 D(7,3,17,22) 63.5324 calculate D2E/DX2 analytically ! ! D55 D(9,3,17,16) 63.5595 calculate D2E/DX2 analytically ! ! D56 D(9,3,17,22) -51.9789 calculate D2E/DX2 analytically ! ! D57 D(17,7,20,3) 44.0362 calculate D2E/DX2 analytically ! ! D58 D(3,9,12,2) -0.7237 calculate D2E/DX2 analytically ! ! D59 D(3,9,12,13) -120.7284 calculate D2E/DX2 analytically ! ! D60 D(3,9,12,14) 123.3112 calculate D2E/DX2 analytically ! ! D61 D(10,9,12,2) 119.1776 calculate D2E/DX2 analytically ! ! D62 D(10,9,12,13) -0.8271 calculate D2E/DX2 analytically ! ! D63 D(10,9,12,14) -116.7875 calculate D2E/DX2 analytically ! ! D64 D(11,9,12,2) -124.8556 calculate D2E/DX2 analytically ! ! D65 D(11,9,12,13) 115.1396 calculate D2E/DX2 analytically ! ! D66 D(11,9,12,14) -0.8208 calculate D2E/DX2 analytically ! ! D67 D(18,15,22,17) 117.1297 calculate D2E/DX2 analytically ! ! D68 D(21,15,22,17) -116.0848 calculate D2E/DX2 analytically ! ! D69 D(23,15,22,17) 0.8352 calculate D2E/DX2 analytically ! ! D70 D(18,15,23,16) -117.014 calculate D2E/DX2 analytically ! ! D71 D(21,15,23,16) 116.2638 calculate D2E/DX2 analytically ! ! D72 D(22,15,23,16) -0.6885 calculate D2E/DX2 analytically ! ! D73 D(2,16,17,3) 0.1526 calculate D2E/DX2 analytically ! ! D74 D(2,16,17,20) -96.3469 calculate D2E/DX2 analytically ! ! D75 D(2,16,17,22) 110.6203 calculate D2E/DX2 analytically ! ! D76 D(19,16,17,3) 94.5993 calculate D2E/DX2 analytically ! ! D77 D(19,16,17,20) -1.9001 calculate D2E/DX2 analytically ! ! D78 D(19,16,17,22) -154.9329 calculate D2E/DX2 analytically ! ! D79 D(23,16,17,3) -110.2156 calculate D2E/DX2 analytically ! ! D80 D(23,16,17,20) 153.285 calculate D2E/DX2 analytically ! ! D81 D(23,16,17,22) 0.2521 calculate D2E/DX2 analytically ! ! D82 D(2,16,23,15) -113.6902 calculate D2E/DX2 analytically ! ! D83 D(17,16,23,15) 0.2845 calculate D2E/DX2 analytically ! ! D84 D(19,16,23,15) 161.5952 calculate D2E/DX2 analytically ! ! D85 D(16,17,20,7) 126.9673 calculate D2E/DX2 analytically ! ! D86 D(22,17,20,7) -80.3213 calculate D2E/DX2 analytically ! ! D87 D(3,17,22,15) 113.6198 calculate D2E/DX2 analytically ! ! D88 D(16,17,22,15) -0.6837 calculate D2E/DX2 analytically ! ! D89 D(20,17,22,15) -160.3424 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.033340 0.692504 -0.711602 2 6 0 1.160113 1.364994 0.097318 3 6 0 1.121353 -1.365480 0.134112 4 6 0 2.015638 -0.739872 -0.691159 5 1 0 2.606803 1.197326 -1.482846 6 1 0 0.997817 2.437603 -0.012018 7 1 0 0.937871 -2.438193 0.061066 8 1 0 2.576601 -1.281217 -1.446288 9 6 0 0.690172 -0.745676 1.437573 10 1 0 1.384210 -1.109393 2.225099 11 1 0 -0.312265 -1.122225 1.725566 12 6 0 0.702839 0.794257 1.413250 13 1 0 1.391548 1.171494 2.198979 14 1 0 -0.297423 1.195777 1.674686 15 6 0 -2.384663 0.015244 0.345995 16 6 0 -0.646816 0.672054 -1.016139 17 6 0 -0.649802 -0.703623 -0.990591 18 1 0 -3.416665 0.014087 -0.029565 19 1 0 -0.293964 1.412782 -1.704506 20 1 0 -0.320692 -1.467411 -1.666635 21 1 0 -2.271025 0.034169 1.437167 22 8 0 -1.707886 -1.161650 -0.172992 23 8 0 -1.696597 1.167750 -0.213664 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367158 0.000000 3 C 2.404631 2.730997 0.000000 4 C 1.432631 2.405011 1.368285 0.000000 5 H 1.085598 2.148940 3.374773 2.174622 0.000000 6 H 2.146415 1.090314 3.807894 3.404929 2.508079 7 H 3.405632 3.809847 1.090740 2.147491 4.287890 8 H 2.174965 3.375143 2.150003 1.085336 2.478997 9 C 2.914003 2.544024 1.506348 2.507667 3.997196 10 H 3.506054 3.271126 2.122946 3.006627 4.534814 11 H 3.838605 3.317431 2.155727 3.377260 4.918860 12 C 2.509100 1.505496 2.544762 2.916424 3.489257 13 H 3.018743 2.123201 3.282212 3.520754 3.877286 14 H 3.373442 2.154329 3.308524 3.833303 4.290051 15 C 4.593032 3.801197 3.774048 4.583507 5.445797 16 C 2.697480 2.232699 2.932754 3.031140 3.328628 17 C 3.037475 2.956098 2.200000 2.682451 3.802815 18 H 5.534255 4.773672 4.745904 5.524136 6.308268 19 H 2.630780 2.315857 3.619721 3.315879 2.917191 20 H 3.334485 3.650593 2.309237 2.634256 3.962932 21 H 4.855736 3.916503 3.894252 4.848133 5.802811 22 O 4.210078 3.831764 2.853148 3.782992 5.088912 23 O 3.792919 2.880348 3.805134 4.200918 4.486753 6 7 8 9 10 6 H 0.000000 7 H 4.876712 0.000000 8 H 4.287110 2.509212 0.000000 9 C 3.511300 2.195618 3.487416 0.000000 10 H 4.211315 2.578365 3.863988 1.110935 0.000000 11 H 4.172276 2.462757 4.293190 1.108877 1.768538 12 C 2.195219 3.511748 3.999442 1.540177 2.178818 13 H 2.578093 4.219755 4.550617 2.178809 2.281048 14 H 2.462671 4.163587 4.912839 2.191074 2.905968 15 C 4.175783 4.140021 5.432056 3.350396 4.358927 16 C 2.613473 3.653114 3.793509 3.133400 4.219508 17 C 3.679613 2.575931 3.309222 2.773676 3.826554 18 H 5.036009 4.998387 6.293183 4.426719 5.421634 19 H 2.362937 4.411878 3.945181 3.937020 4.961797 20 H 4.441324 2.347626 2.911619 3.343479 4.263855 21 H 4.308359 4.278229 5.791721 3.062164 3.910155 22 O 4.505703 2.946926 4.471287 2.918499 3.913391 23 O 2.985474 4.474229 5.077108 3.476269 4.541400 11 12 13 14 15 11 H 0.000000 12 C 2.191091 0.000000 13 H 2.896247 1.110855 0.000000 14 H 2.318608 1.109095 1.768642 0.000000 15 C 2.737131 3.358357 4.362366 2.741468 0.000000 16 C 3.293677 2.781804 3.839447 2.763494 2.303675 17 C 2.768875 3.138747 4.225699 3.291746 2.304989 18 H 3.742858 4.434038 5.424473 3.745735 1.098214 19 H 4.265207 3.331155 4.258681 3.386154 3.244794 20 H 3.409729 3.955812 4.983830 4.272884 3.241747 21 H 2.292850 3.069556 3.910026 2.302358 1.097237 22 O 2.356658 3.486163 4.547120 3.310707 1.453428 23 O 3.304690 2.922950 3.918865 2.350391 1.454278 16 17 18 19 20 16 C 0.000000 17 C 1.375917 0.000000 18 H 3.013024 3.015661 0.000000 19 H 1.070996 2.261739 3.809598 0.000000 20 H 2.259826 1.071784 3.802615 2.880566 0.000000 21 H 3.010592 3.011098 1.861235 3.959729 3.961329 22 O 2.280183 1.413435 2.079148 3.312463 2.061254 23 O 1.411283 2.280665 2.079294 2.061560 3.308823 21 22 23 21 H 0.000000 22 O 2.083200 0.000000 23 O 2.083319 2.329782 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 -2.033340 -0.692504 -0.711602 2 6 0 -1.160113 -1.364994 0.097318 3 6 0 -1.121353 1.365480 0.134112 4 6 0 -2.015638 0.739872 -0.691159 5 1 0 -2.606803 -1.197326 -1.482846 6 1 0 -0.997817 -2.437603 -0.012018 7 1 0 -0.937871 2.438193 0.061066 8 1 0 -2.576601 1.281217 -1.446288 9 6 0 -0.690172 0.745676 1.437573 10 1 0 -1.384210 1.109393 2.225099 11 1 0 0.312265 1.122225 1.725566 12 6 0 -0.702839 -0.794257 1.413250 13 1 0 -1.391548 -1.171494 2.198979 14 1 0 0.297423 -1.195777 1.674686 15 6 0 2.384663 -0.015244 0.345995 16 6 0 0.646816 -0.672054 -1.016139 17 6 0 0.649802 0.703623 -0.990591 18 1 0 3.416665 -0.014087 -0.029565 19 1 0 0.293964 -1.412782 -1.704506 20 1 0 0.320692 1.467411 -1.666635 21 1 0 2.271025 -0.034169 1.437167 22 8 0 1.707886 1.161650 -0.172992 23 8 0 1.696597 -1.167750 -0.213664 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8995241 1.0883446 1.0115482 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.9451007278 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.908870831182E-02 A.U. after 16 cycles NFock= 15 Conv=0.93D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.12D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.10D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.27D-04 Max=8.67D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.43D-04 Max=2.40D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.99D-05 Max=4.25D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=7.28D-06 Max=8.30D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.51D-06 Max=1.71D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 67 RMS=3.30D-07 Max=4.59D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 36 RMS=7.58D-08 Max=1.07D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 3 RMS=1.25D-08 Max=1.09D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.77D-09 Max=1.33D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17301 -1.08418 -1.06316 -0.97358 -0.94897 Alpha occ. eigenvalues -- -0.94734 -0.87477 -0.80685 -0.78825 -0.76283 Alpha occ. eigenvalues -- -0.65844 -0.64649 -0.62603 -0.59741 -0.57461 Alpha occ. eigenvalues -- -0.57109 -0.55779 -0.52726 -0.50740 -0.50211 Alpha occ. eigenvalues -- -0.48941 -0.48857 -0.47559 -0.46270 -0.43247 Alpha occ. eigenvalues -- -0.42577 -0.42226 -0.39484 -0.31213 -0.30419 Alpha virt. eigenvalues -- 0.01563 0.01944 0.05790 0.07773 0.08395 Alpha virt. eigenvalues -- 0.10723 0.15032 0.15316 0.15859 0.16973 Alpha virt. eigenvalues -- 0.17699 0.17722 0.18320 0.18433 0.19889 Alpha virt. eigenvalues -- 0.20479 0.20853 0.20885 0.21654 0.21736 Alpha virt. eigenvalues -- 0.22328 0.23061 0.23388 0.23768 0.23986 Alpha virt. eigenvalues -- 0.24113 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.200766 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.090131 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.084086 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.206572 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.858422 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.869252 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.869320 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.858021 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.257738 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.861603 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.856350 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.256856 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.861727 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.856053 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.793057 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.001317 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.000237 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.872198 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.814307 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.814955 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.875342 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.422073 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.419620 Mulliken charges: 1 1 C -0.200766 2 C -0.090131 3 C -0.084086 4 C -0.206572 5 H 0.141578 6 H 0.130748 7 H 0.130680 8 H 0.141979 9 C -0.257738 10 H 0.138397 11 H 0.143650 12 C -0.256856 13 H 0.138273 14 H 0.143947 15 C 0.206943 16 C -0.001317 17 C -0.000237 18 H 0.127802 19 H 0.185693 20 H 0.185045 21 H 0.124658 22 O -0.422073 23 O -0.419620 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.059188 2 C 0.040618 3 C 0.046594 4 C -0.064592 9 C 0.024310 12 C 0.025364 15 C 0.459404 16 C 0.184376 17 C 0.184808 22 O -0.422073 23 O -0.419620 APT charges: 1 1 C -0.200766 2 C -0.090131 3 C -0.084086 4 C -0.206572 5 H 0.141578 6 H 0.130748 7 H 0.130680 8 H 0.141979 9 C -0.257738 10 H 0.138397 11 H 0.143650 12 C -0.256856 13 H 0.138273 14 H 0.143947 15 C 0.206943 16 C -0.001317 17 C -0.000237 18 H 0.127802 19 H 0.185693 20 H 0.185045 21 H 0.124658 22 O -0.422073 23 O -0.419620 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.059188 2 C 0.040618 3 C 0.046594 4 C -0.064592 9 C 0.024310 12 C 0.025364 15 C 0.459404 16 C 0.184376 17 C 0.184808 22 O -0.422073 23 O -0.419620 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2000 Y= -0.0125 Z= 0.2702 Tot= 0.3364 N-N= 3.829451007278D+02 E-N=-6.895570073403D+02 KE=-3.755234075633D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 67.991 -0.525 82.131 17.791 0.341 46.196 Calling FoFJK, ICntrl= 100147 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 -0.000026651 0.000098093 0.000050425 2 6 0.016959546 0.006408491 0.010390227 3 6 0.017792477 -0.006583361 0.011229970 4 6 -0.000023963 -0.000084789 0.000021446 5 1 -0.000010470 -0.000022332 -0.000003449 6 1 -0.000003088 0.000010893 0.000008572 7 1 -0.000010469 -0.000013738 0.000004459 8 1 -0.000005497 0.000023315 -0.000004349 9 6 -0.000081463 -0.000013049 0.000059193 10 1 0.000002850 -0.000012260 -0.000000045 11 1 0.000086132 0.000020018 -0.000066148 12 6 -0.000076223 0.000018518 -0.000005874 13 1 0.000007570 0.000018330 0.000006158 14 1 0.000069738 -0.000005457 -0.000035036 15 6 -0.000000625 0.000073543 -0.000032217 16 6 -0.016789431 -0.006583261 -0.010481774 17 6 -0.017840364 0.006671786 -0.011157020 18 1 0.000009135 -0.000011089 0.000006663 19 1 -0.000044100 0.000031039 0.000017557 20 1 0.000020389 -0.000013299 -0.000001841 21 1 0.000001131 -0.000004984 0.000017459 22 8 0.000029310 -0.000000031 -0.000074250 23 8 -0.000065935 -0.000026375 0.000049875 ------------------------------------------------------------------- Cartesian Forces: Max 0.017840364 RMS 0.005171161 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.014403912 RMS 0.001848897 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.02302 0.00192 0.00367 0.00479 0.00523 Eigenvalues --- 0.00794 0.00859 0.01028 0.01163 0.01336 Eigenvalues --- 0.01482 0.01844 0.01923 0.01944 0.02337 Eigenvalues --- 0.02636 0.02690 0.02807 0.03032 0.03206 Eigenvalues --- 0.03732 0.05189 0.05234 0.05325 0.05685 Eigenvalues --- 0.06198 0.06375 0.06699 0.06946 0.07392 Eigenvalues --- 0.07543 0.08539 0.08935 0.09154 0.10210 Eigenvalues --- 0.10244 0.10468 0.11456 0.13783 0.20128 Eigenvalues --- 0.22293 0.23394 0.23842 0.23980 0.24482 Eigenvalues --- 0.25048 0.25088 0.25141 0.25712 0.26529 Eigenvalues --- 0.26956 0.27617 0.28306 0.30808 0.31927 Eigenvalues --- 0.32837 0.34679 0.36219 0.37275 0.42136 Eigenvalues --- 0.53114 0.54405 0.62178 Eigenvectors required to have negative eigenvalues: R6 R11 D78 D76 D80 1 -0.48961 -0.46040 0.22802 0.22052 -0.20908 D74 D84 D89 D85 A52 1 -0.19918 -0.16745 0.15563 0.15273 -0.15159 RFO step: Lambda0=1.191431307D-02 Lambda=-3.44626276D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.794 Iteration 1 RMS(Cart)= 0.02944127 RMS(Int)= 0.00154893 Iteration 2 RMS(Cart)= 0.00139189 RMS(Int)= 0.00084321 Iteration 3 RMS(Cart)= 0.00000154 RMS(Int)= 0.00084320 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00084320 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58355 0.00034 0.00000 0.02986 0.03001 2.61357 R2 2.70728 0.00096 0.00000 -0.03570 -0.03543 2.67185 R3 2.05148 -0.00001 0.00000 -0.00039 -0.00039 2.05109 R4 2.06039 0.00001 0.00000 -0.00114 -0.00114 2.05925 R5 2.84497 0.00054 0.00000 0.00394 0.00404 2.84901 R6 4.21919 0.01440 0.00000 -0.15616 -0.15664 4.06255 R7 4.37634 0.00670 0.00000 0.06287 0.06282 4.43915 R8 2.58568 0.00043 0.00000 0.03093 0.03103 2.61671 R9 2.06120 -0.00069 0.00000 -0.00160 -0.00176 2.05944 R10 2.84659 0.00044 0.00000 0.00425 0.00437 2.85095 R11 4.15740 0.01285 0.00000 -0.15636 -0.15706 4.00033 R12 4.36382 0.00537 0.00000 0.04805 0.04785 4.41167 R13 2.05099 -0.00001 0.00000 -0.00054 -0.00054 2.05045 R14 4.43637 0.00293 0.00000 0.03839 0.03880 4.47517 R15 2.09936 0.00001 0.00000 -0.00156 -0.00156 2.09780 R16 2.09547 -0.00010 0.00000 -0.00123 -0.00123 2.09425 R17 2.91051 0.00131 0.00000 0.00177 0.00205 2.91256 R18 2.09921 0.00002 0.00000 -0.00138 -0.00138 2.09783 R19 2.09589 -0.00007 0.00000 -0.00125 -0.00125 2.09463 R20 2.07532 -0.00001 0.00000 0.00007 0.00007 2.07539 R21 2.07348 0.00002 0.00000 0.00066 0.00066 2.07414 R22 2.74658 -0.00043 0.00000 -0.00347 -0.00415 2.74243 R23 2.74819 -0.00053 0.00000 -0.00306 -0.00376 2.74443 R24 2.60011 -0.00169 0.00000 0.03201 0.03232 2.63243 R25 2.02389 -0.00144 0.00000 0.00009 0.00090 2.02478 R26 2.66694 0.00023 0.00000 0.00156 0.00183 2.66876 R27 2.02538 -0.00072 0.00000 0.00067 0.00135 2.02673 R28 2.67101 0.00016 0.00000 0.00309 0.00339 2.67440 A1 2.06629 0.00041 0.00000 -0.00893 -0.00980 2.05649 A2 2.12823 -0.00018 0.00000 -0.00979 -0.00936 2.11887 A3 2.07328 -0.00022 0.00000 0.01804 0.01846 2.09174 A4 2.11723 0.00030 0.00000 -0.00669 -0.00735 2.10988 A5 2.12316 -0.00077 0.00000 -0.02329 -0.02581 2.09735 A6 1.64003 -0.00020 0.00000 0.03030 0.03042 1.67045 A7 1.52161 0.00079 0.00000 0.02741 0.02880 1.55042 A8 1.99916 0.00047 0.00000 0.00403 0.00313 2.00230 A9 1.70605 -0.00029 0.00000 0.00149 0.00072 1.70677 A10 1.37782 0.00027 0.00000 -0.00013 0.00023 1.37805 A11 1.64330 0.00047 0.00000 0.05010 0.05185 1.69514 A12 2.09115 -0.00095 0.00000 0.05268 0.05172 2.14287 A13 2.11673 0.00026 0.00000 -0.00847 -0.00902 2.10771 A14 2.11866 -0.00072 0.00000 -0.02412 -0.02660 2.09205 A15 1.65117 -0.00021 0.00000 0.03070 0.03084 1.68201 A16 1.52877 0.00051 0.00000 0.03096 0.03211 1.56089 A17 1.99814 0.00074 0.00000 0.00502 0.00402 2.00217 A18 1.69734 -0.00129 0.00000 0.00286 0.00204 1.69938 A19 1.65905 0.00064 0.00000 0.04831 0.05000 1.70905 A20 2.11085 -0.00040 0.00000 0.04974 0.04908 2.15993 A21 2.06442 0.00046 0.00000 -0.00907 -0.01000 2.05442 A22 2.07416 -0.00028 0.00000 0.01831 0.01876 2.09292 A23 2.12868 -0.00020 0.00000 -0.00987 -0.00942 2.11926 A24 1.87535 -0.00012 0.00000 0.00514 0.00538 1.88073 A25 1.92173 -0.00006 0.00000 -0.00057 -0.00032 1.92142 A26 1.97727 0.00024 0.00000 -0.01028 -0.01112 1.96615 A27 1.84365 0.00005 0.00000 0.00310 0.00295 1.84660 A28 1.91071 0.00001 0.00000 0.00128 0.00137 1.91208 A29 1.92950 -0.00014 0.00000 0.00238 0.00278 1.93228 A30 1.97724 0.00037 0.00000 -0.00992 -0.01079 1.96645 A31 1.87675 -0.00006 0.00000 0.00475 0.00501 1.88177 A32 1.92061 -0.00018 0.00000 -0.00027 -0.00001 1.92060 A33 1.91077 -0.00011 0.00000 0.00113 0.00124 1.91202 A34 1.92925 -0.00009 0.00000 0.00250 0.00290 1.93215 A35 1.84364 0.00006 0.00000 0.00277 0.00262 1.84626 A36 2.02353 -0.00001 0.00000 -0.00112 -0.00112 2.02240 A37 1.89084 0.00037 0.00000 -0.00048 -0.00032 1.89051 A38 1.89003 0.00036 0.00000 -0.00050 -0.00039 1.88964 A39 1.89742 -0.00014 0.00000 0.00056 0.00069 1.89811 A40 1.89657 -0.00011 0.00000 0.00030 0.00047 1.89704 A41 1.85874 -0.00052 0.00000 0.00146 0.00082 1.85957 A42 1.87843 -0.00085 0.00000 0.00033 -0.00025 1.87818 A43 1.78178 0.00165 0.00000 0.00405 0.00423 1.78600 A44 2.35203 0.00181 0.00000 -0.02851 -0.03197 2.32006 A45 1.91665 0.00008 0.00000 -0.00650 -0.00694 1.90971 A46 1.94724 -0.00083 0.00000 -0.01148 -0.01594 1.93130 A47 1.88445 0.00000 0.00000 0.00363 0.00324 1.88769 A48 1.78182 0.00125 0.00000 0.00633 0.00665 1.78847 A49 2.34638 0.00175 0.00000 -0.02689 -0.03050 2.31588 A50 1.91385 -0.00011 0.00000 -0.00799 -0.00858 1.90527 A51 1.94314 -0.00071 0.00000 -0.01466 -0.01865 1.92449 A52 1.56590 0.00362 0.00000 -0.09369 -0.09328 1.47262 A53 1.86788 0.00034 0.00000 0.00644 0.00706 1.87494 A54 1.86754 0.00022 0.00000 0.00614 0.00669 1.87423 D1 -2.93799 -0.00003 0.00000 -0.00271 -0.00251 -2.94050 D2 0.53374 -0.00013 0.00000 0.09194 0.09139 0.62513 D3 -1.16545 -0.00044 0.00000 0.01700 0.01608 -1.14937 D4 -1.62471 0.00075 0.00000 0.01614 0.01732 -1.60739 D5 0.01365 -0.00006 0.00000 -0.00488 -0.00466 0.00899 D6 -2.79781 -0.00016 0.00000 0.08977 0.08924 -2.70856 D7 1.78619 -0.00047 0.00000 0.01482 0.01393 1.80012 D8 1.32693 0.00072 0.00000 0.01397 0.01517 1.34210 D9 0.00416 0.00006 0.00000 0.00063 0.00066 0.00481 D10 2.95883 -0.00010 0.00000 -0.00416 -0.00422 2.95462 D11 -2.95357 0.00008 0.00000 0.00572 0.00580 -2.94778 D12 0.00110 -0.00007 0.00000 0.00092 0.00092 0.00202 D13 -0.50414 0.00009 0.00000 -0.08785 -0.08721 -0.59135 D14 1.60962 0.00014 0.00000 -0.08937 -0.08898 1.52065 D15 -2.67366 0.00008 0.00000 -0.08363 -0.08313 -2.75679 D16 2.94685 0.00000 0.00000 0.00233 0.00264 2.94949 D17 -1.22258 0.00005 0.00000 0.00082 0.00088 -1.22170 D18 0.77732 0.00000 0.00000 0.00655 0.00672 0.78405 D19 1.19324 0.00003 0.00000 -0.02390 -0.02403 1.16921 D20 -2.97618 0.00008 0.00000 -0.02541 -0.02579 -3.00197 D21 -0.97628 0.00002 0.00000 -0.01968 -0.01995 -0.99623 D22 1.35737 -0.00017 0.00000 -0.02447 -0.02434 1.33303 D23 -2.81205 -0.00012 0.00000 -0.02598 -0.02611 -2.83816 D24 -0.81215 -0.00017 0.00000 -0.02025 -0.02026 -0.83241 D25 1.01657 -0.00043 0.00000 -0.00149 -0.00075 1.01582 D26 3.03387 0.00008 0.00000 -0.00679 -0.00669 3.02717 D27 -3.13116 -0.00021 0.00000 -0.00187 -0.00162 -3.13278 D28 -1.11386 0.00030 0.00000 -0.00718 -0.00756 -1.12142 D29 -1.11565 0.00031 0.00000 0.01174 0.01207 -1.10358 D30 0.90165 0.00083 0.00000 0.00643 0.00612 0.90778 D31 2.94695 -0.00107 0.00000 0.00146 0.00107 2.94802 D32 -0.00158 -0.00091 0.00000 0.00324 0.00286 0.00128 D33 -0.54636 0.00005 0.00000 -0.09205 -0.09152 -0.63788 D34 2.78830 0.00021 0.00000 -0.09027 -0.08974 2.69856 D35 1.17777 0.00054 0.00000 -0.01973 -0.01890 1.15887 D36 -1.77076 0.00070 0.00000 -0.01795 -0.01712 -1.78788 D37 1.63976 -0.00035 0.00000 -0.01775 -0.01873 1.62103 D38 -1.30877 -0.00019 0.00000 -0.01597 -0.01694 -1.32571 D39 -1.58645 -0.00028 0.00000 0.08779 0.08738 -1.49907 D40 2.69702 -0.00024 0.00000 0.08161 0.08110 2.77812 D41 0.52628 -0.00019 0.00000 0.08650 0.08584 0.61212 D42 1.22569 0.00070 0.00000 -0.00188 -0.00189 1.22380 D43 -0.77403 0.00074 0.00000 -0.00806 -0.00817 -0.78220 D44 -2.94477 0.00079 0.00000 -0.00317 -0.00344 -2.94820 D45 2.97698 -0.00030 0.00000 0.02531 0.02567 3.00266 D46 0.97726 -0.00026 0.00000 0.01914 0.01939 0.99666 D47 -1.19347 -0.00021 0.00000 0.02403 0.02413 -1.16934 D48 2.81241 -0.00009 0.00000 0.02178 0.02188 2.83429 D49 0.81269 -0.00005 0.00000 0.01561 0.01560 0.82829 D50 -1.35805 0.00000 0.00000 0.02050 0.02034 -1.33771 D51 -1.02210 0.00009 0.00000 0.00587 0.00511 -1.01698 D52 -3.03863 -0.00036 0.00000 0.01049 0.01038 -3.02824 D53 3.12538 0.00009 0.00000 0.00784 0.00742 3.13280 D54 1.10885 -0.00036 0.00000 0.01247 0.01269 1.12154 D55 1.10932 -0.00058 0.00000 -0.00658 -0.00698 1.10234 D56 -0.90720 -0.00103 0.00000 -0.00196 -0.00171 -0.90892 D57 0.76858 0.00079 0.00000 -0.04301 -0.04355 0.72502 D58 -0.01263 0.00007 0.00000 0.00072 0.00073 -0.01190 D59 -2.10711 -0.00001 0.00000 0.00040 0.00057 -2.10653 D60 2.15219 0.00003 0.00000 -0.00507 -0.00503 2.14716 D61 2.08004 0.00009 0.00000 0.00140 0.00124 2.08128 D62 -0.01444 0.00001 0.00000 0.00108 0.00108 -0.01336 D63 -2.03833 0.00005 0.00000 -0.00439 -0.00452 -2.04285 D64 -2.17914 0.00008 0.00000 0.00728 0.00725 -2.17189 D65 2.00957 -0.00001 0.00000 0.00696 0.00709 2.01666 D66 -0.01433 0.00004 0.00000 0.00149 0.00149 -0.01284 D67 2.04430 -0.00020 0.00000 0.02852 0.02847 2.07277 D68 -2.02606 -0.00006 0.00000 0.02718 0.02731 -1.99875 D69 0.01458 -0.00053 0.00000 0.02859 0.02865 0.04323 D70 -2.04228 0.00025 0.00000 -0.02780 -0.02768 -2.06996 D71 2.02919 0.00009 0.00000 -0.02627 -0.02633 2.00286 D72 -0.01202 0.00058 0.00000 -0.02785 -0.02782 -0.03984 D73 0.00266 0.00022 0.00000 -0.00239 -0.00242 0.00025 D74 -1.68157 0.00390 0.00000 -0.13770 -0.13686 -1.81843 D75 1.93069 0.00162 0.00000 0.00298 0.00282 1.93351 D76 1.65107 -0.00424 0.00000 0.13995 0.13880 1.78987 D77 -0.03316 -0.00056 0.00000 0.00464 0.00435 -0.02881 D78 -2.70409 -0.00284 0.00000 0.14532 0.14403 -2.56006 D79 -1.92363 -0.00132 0.00000 -0.00419 -0.00393 -1.92756 D80 2.67533 0.00236 0.00000 -0.13950 -0.13837 2.53695 D81 0.00440 0.00009 0.00000 0.00118 0.00131 0.00571 D82 -1.98427 -0.00030 0.00000 0.01716 0.01775 -1.96651 D83 0.00497 -0.00042 0.00000 0.01695 0.01679 0.02175 D84 2.82037 0.00243 0.00000 -0.09653 -0.09719 2.72318 D85 2.21600 -0.00333 0.00000 0.09000 0.08879 2.30479 D86 -1.40187 -0.00090 0.00000 -0.05116 -0.05012 -1.45199 D87 1.98304 0.00085 0.00000 -0.01482 -0.01544 1.96760 D88 -0.01193 0.00028 0.00000 -0.01886 -0.01892 -0.03085 D89 -2.79850 -0.00212 0.00000 0.09130 0.09180 -2.70671 Item Value Threshold Converged? Maximum Force 0.014404 0.000450 NO RMS Force 0.001849 0.000300 NO Maximum Displacement 0.113254 0.001800 NO RMS Displacement 0.029799 0.001200 NO Predicted change in Energy= 5.202078D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.033728 0.683934 -0.696306 2 6 0 1.106248 1.351015 0.083170 3 6 0 1.070335 -1.351917 0.118790 4 6 0 2.018052 -0.729717 -0.676261 5 1 0 2.632229 1.207103 -1.435335 6 1 0 0.946509 2.422824 -0.031606 7 1 0 0.892147 -2.424038 0.038200 8 1 0 2.605453 -1.287695 -1.398032 9 6 0 0.691072 -0.747604 1.448082 10 1 0 1.415907 -1.113078 2.205301 11 1 0 -0.299033 -1.127220 1.770188 12 6 0 0.702669 0.793432 1.424504 13 1 0 1.423019 1.171115 2.180032 14 1 0 -0.285747 1.197360 1.721991 15 6 0 -2.364505 0.017814 0.341191 16 6 0 -0.616808 0.680464 -1.013698 17 6 0 -0.618910 -0.712263 -0.985068 18 1 0 -3.400593 0.016570 -0.023057 19 1 0 -0.343827 1.394550 -1.764437 20 1 0 -0.368223 -1.455031 -1.716986 21 1 0 -2.240102 0.038623 1.431506 22 8 0 -1.695543 -1.158812 -0.182367 23 8 0 -1.683569 1.167872 -0.226995 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383040 0.000000 3 C 2.395245 2.703406 0.000000 4 C 1.413880 2.395322 1.384705 0.000000 5 H 1.085391 2.157588 3.376893 2.169027 0.000000 6 H 2.155831 1.089708 3.779765 3.391504 2.508004 7 H 3.391489 3.781387 1.089811 2.156118 4.287701 8 H 2.169472 3.377035 2.159042 1.085049 2.495220 9 C 2.906962 2.537628 1.508659 2.504802 3.987865 10 H 3.468469 3.266662 2.128378 2.968661 4.485188 11 H 3.847811 3.310965 2.157029 3.392935 4.931201 12 C 2.506301 1.507631 2.538226 2.909198 3.474623 13 H 2.980542 2.128271 3.277011 3.482188 3.812396 14 H 3.389946 2.155689 3.302730 3.843531 4.299231 15 C 4.567775 3.726946 3.704558 4.560792 5.434870 16 C 2.669474 2.149810 2.873944 3.007485 3.318338 17 C 3.011517 2.893859 2.116886 2.655040 3.802185 18 H 5.516383 4.701452 4.677828 5.508661 6.309267 19 H 2.701601 2.349099 3.617939 3.357843 3.000059 20 H 3.374364 3.645343 2.334557 2.702499 4.021070 21 H 4.817638 3.839068 3.823064 4.812994 5.772672 22 O 4.191338 3.770912 2.788918 3.770789 5.088919 23 O 3.777929 2.812974 3.748718 4.183860 4.481935 6 7 8 9 10 6 H 0.000000 7 H 4.847669 0.000000 8 H 4.288025 2.507879 0.000000 9 C 3.508039 2.199689 3.472307 0.000000 10 H 4.210307 2.586363 3.798621 1.110107 0.000000 11 H 4.171408 2.469905 4.301094 1.108228 1.769334 12 C 2.198779 3.508541 3.989785 1.541260 2.180168 13 H 2.585572 4.218341 4.499604 2.180133 2.284343 14 H 2.468870 4.163786 4.926365 2.193647 2.909869 15 C 4.109241 4.081694 5.424918 3.338805 4.364096 16 C 2.538559 3.608513 3.795303 3.132138 4.208406 17 C 3.631583 2.502108 3.301239 2.763606 3.805205 18 H 4.968644 4.938414 6.297957 4.414740 5.425897 19 H 2.392701 4.399858 4.003367 3.997514 5.014348 20 H 4.427955 2.368161 2.995411 3.411776 4.322544 21 H 4.240236 4.221017 5.765832 3.034833 3.910444 22 O 4.453233 2.888873 4.471356 2.919484 3.922266 23 O 2.920683 4.427918 5.079059 3.480495 4.552531 11 12 13 14 15 11 H 0.000000 12 C 2.193584 0.000000 13 H 2.900996 1.110122 0.000000 14 H 2.325117 1.108433 1.769286 0.000000 15 C 2.760309 3.344056 4.365407 2.760285 0.000000 16 C 3.334475 2.774638 3.821197 2.803708 2.308523 17 C 2.804629 3.133644 4.211228 3.329538 2.310645 18 H 3.760805 4.419922 5.427137 3.760549 1.098252 19 H 4.342224 3.409669 4.327876 3.492483 3.226796 20 H 3.503231 4.008910 5.029110 4.343794 3.223431 21 H 2.289464 3.038041 3.906570 2.290537 1.097586 22 O 2.400772 3.484927 4.553561 3.341504 1.451231 23 O 3.342622 2.926053 3.929972 2.398608 1.452289 16 17 18 19 20 16 C 0.000000 17 C 1.393023 0.000000 18 H 3.028463 3.032231 0.000000 19 H 1.071469 2.263128 3.778235 0.000000 20 H 2.262023 1.072498 3.772304 2.850081 0.000000 21 H 3.004342 3.005316 1.860908 3.955813 3.955748 22 O 2.288606 1.415230 2.077041 3.293895 2.050507 23 O 1.412249 2.289778 2.077320 2.051834 3.290871 21 22 23 21 H 0.000000 22 O 2.082062 0.000000 23 O 2.082201 2.327143 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 -2.028036 -0.689592 -0.703907 2 6 0 -1.103848 -1.351923 0.083490 3 6 0 -1.071943 1.351189 0.107450 4 6 0 -2.014465 0.724154 -0.689977 5 1 0 -2.621789 -1.216850 -1.443860 6 1 0 -0.941977 -2.423993 -0.025720 7 1 0 -0.894835 2.423201 0.023123 8 1 0 -2.598737 1.278123 -1.417353 9 6 0 -0.699028 0.753245 1.441410 10 1 0 -1.428467 1.120989 2.193090 11 1 0 0.288782 1.135688 1.767197 12 6 0 -0.708323 -0.787895 1.424528 13 1 0 -1.432218 -1.163300 2.177800 14 1 0 0.279038 -1.189097 1.729123 15 6 0 2.363573 -0.012624 0.354423 16 6 0 0.624172 -0.683707 -1.006977 17 6 0 0.624152 0.709133 -0.984443 18 1 0 3.401614 -0.011488 -0.004220 19 1 0 0.356267 -1.401464 -1.756042 20 1 0 0.376383 1.448330 -1.720956 21 1 0 2.233300 -0.028838 1.444130 22 8 0 1.695794 1.160737 -0.177899 23 8 0 1.687346 -1.166135 -0.212387 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9060142 1.1019006 1.0262749 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.7369677915 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\2\at3815optPM6endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002155 0.001018 -0.000648 Ang= 0.28 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.512839564573E-02 A.U. after 16 cycles NFock= 15 Conv=0.91D-08 -V/T= 0.9999 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 0.003308098 -0.007663435 -0.004195575 2 6 -0.002042578 0.003733643 0.004544495 3 6 -0.001882378 -0.003382096 0.004681329 4 6 0.003517383 0.007492482 -0.004439799 5 1 0.000440929 -0.000074338 0.000238262 6 1 0.000103558 0.000266509 0.000130209 7 1 0.000256734 -0.000600980 0.000402036 8 1 0.000443801 0.000070555 0.000238093 9 6 -0.000194455 0.000221322 0.000362527 10 1 -0.000082274 0.000009388 0.000145179 11 1 -0.000012150 0.000144320 -0.000176749 12 6 -0.000207975 -0.000242493 0.000298779 13 1 -0.000077189 0.000000062 0.000138373 14 1 -0.000019506 -0.000148436 -0.000165491 15 6 0.000126885 0.000026345 0.000452112 16 6 -0.001076599 0.006276437 -0.000114867 17 6 -0.001859282 -0.006253085 0.000354178 18 1 0.000031913 -0.000016715 -0.000031361 19 1 0.000462791 0.000075142 -0.001502018 20 1 0.000350820 0.000088338 -0.001821981 21 1 -0.000024187 0.000008474 0.000010088 22 8 -0.000761957 -0.000262458 0.000237371 23 8 -0.000802379 0.000231020 0.000214811 ------------------------------------------------------------------- Cartesian Forces: Max 0.007663435 RMS 0.002232090 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006646055 RMS 0.000937801 Search for a saddle point. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.04623 0.00192 0.00368 0.00481 0.00531 Eigenvalues --- 0.00791 0.00859 0.01051 0.01293 0.01332 Eigenvalues --- 0.01529 0.01852 0.01922 0.01943 0.02334 Eigenvalues --- 0.02636 0.02719 0.02806 0.03046 0.03290 Eigenvalues --- 0.03797 0.05178 0.05204 0.05306 0.05684 Eigenvalues --- 0.06198 0.06373 0.06701 0.06959 0.07477 Eigenvalues --- 0.07544 0.08539 0.08933 0.09157 0.10199 Eigenvalues --- 0.10239 0.10462 0.11429 0.13769 0.20104 Eigenvalues --- 0.22231 0.23339 0.23840 0.23972 0.24463 Eigenvalues --- 0.25048 0.25087 0.25140 0.25704 0.26524 Eigenvalues --- 0.26952 0.27615 0.28302 0.30796 0.31914 Eigenvalues --- 0.32830 0.34669 0.36014 0.37248 0.42084 Eigenvalues --- 0.53104 0.54373 0.61825 Eigenvectors required to have negative eigenvalues: R6 R11 D78 D76 D80 1 -0.49931 -0.46694 0.21995 0.21402 -0.20046 D74 D84 D89 A52 D85 1 -0.19368 -0.17286 0.16136 -0.15864 0.14671 RFO step: Lambda0=8.619587608D-06 Lambda=-5.82661840D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00757371 RMS(Int)= 0.00006996 Iteration 2 RMS(Cart)= 0.00006160 RMS(Int)= 0.00003556 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003556 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61357 0.00659 0.00000 0.01231 0.01233 2.62590 R2 2.67185 -0.00403 0.00000 -0.01549 -0.01545 2.65640 R3 2.05109 0.00005 0.00000 0.00023 0.00023 2.05132 R4 2.05925 0.00023 0.00000 -0.00053 -0.00053 2.05872 R5 2.84901 0.00061 0.00000 -0.00072 -0.00071 2.84830 R6 4.06255 0.00075 0.00000 0.00777 0.00772 4.07027 R7 4.43915 0.00109 0.00000 0.03068 0.03071 4.46986 R8 2.61671 0.00665 0.00000 0.01184 0.01187 2.62858 R9 2.05944 0.00050 0.00000 0.00045 0.00048 2.05993 R10 2.85095 0.00059 0.00000 -0.00105 -0.00105 2.84990 R11 4.00033 0.00070 0.00000 0.02381 0.02380 4.02413 R12 4.41167 0.00081 0.00000 0.04290 0.04290 4.45457 R13 2.05045 0.00005 0.00000 0.00034 0.00034 2.05079 R14 4.47517 0.00068 0.00000 0.07723 0.07722 4.55239 R15 2.09780 0.00004 0.00000 0.00003 0.00003 2.09782 R16 2.09425 -0.00009 0.00000 0.00031 0.00031 2.09456 R17 2.91256 0.00029 0.00000 -0.00058 -0.00057 2.91199 R18 2.09783 0.00004 0.00000 0.00007 0.00007 2.09790 R19 2.09463 -0.00008 0.00000 0.00026 0.00026 2.09489 R20 2.07539 -0.00002 0.00000 -0.00011 -0.00011 2.07528 R21 2.07414 0.00001 0.00000 0.00002 0.00002 2.07416 R22 2.74243 0.00083 0.00000 0.00110 0.00110 2.74353 R23 2.74443 0.00083 0.00000 0.00061 0.00061 2.74504 R24 2.63243 0.00524 0.00000 0.01418 0.01412 2.64656 R25 2.02478 0.00074 0.00000 0.00268 0.00267 2.02745 R26 2.66876 0.00056 0.00000 -0.00123 -0.00123 2.66753 R27 2.02673 0.00078 0.00000 0.00246 0.00245 2.02918 R28 2.67440 0.00054 0.00000 -0.00275 -0.00275 2.67165 A1 2.05649 0.00012 0.00000 0.00288 0.00284 2.05933 A2 2.11887 0.00013 0.00000 -0.00454 -0.00461 2.11426 A3 2.09174 -0.00017 0.00000 0.00502 0.00497 2.09670 A4 2.10988 0.00025 0.00000 -0.00266 -0.00263 2.10725 A5 2.09735 -0.00033 0.00000 0.00209 0.00204 2.09940 A6 1.67045 0.00021 0.00000 -0.00585 -0.00585 1.66460 A7 1.55042 -0.00002 0.00000 -0.01002 -0.00999 1.54043 A8 2.00230 0.00010 0.00000 0.00141 0.00142 2.00372 A9 1.70677 -0.00015 0.00000 0.00647 0.00645 1.71322 A10 1.37805 0.00005 0.00000 0.01100 0.01100 1.38904 A11 1.69514 -0.00013 0.00000 -0.00244 -0.00240 1.69274 A12 2.14287 0.00005 0.00000 -0.00284 -0.00287 2.13999 A13 2.10771 0.00018 0.00000 -0.00233 -0.00229 2.10543 A14 2.09205 -0.00030 0.00000 0.00350 0.00341 2.09547 A15 1.68201 0.00016 0.00000 -0.00899 -0.00900 1.67301 A16 1.56089 -0.00002 0.00000 -0.01358 -0.01359 1.54730 A17 2.00217 0.00019 0.00000 -0.00007 -0.00003 2.00214 A18 1.69938 -0.00020 0.00000 0.01297 0.01297 1.71235 A19 1.70905 -0.00014 0.00000 -0.00623 -0.00619 1.70286 A20 2.15993 0.00006 0.00000 -0.00758 -0.00761 2.15232 A21 2.05442 0.00012 0.00000 0.00345 0.00342 2.05784 A22 2.09292 -0.00019 0.00000 0.00484 0.00477 2.09769 A23 2.11926 0.00014 0.00000 -0.00466 -0.00475 2.11452 A24 1.88073 0.00004 0.00000 0.00228 0.00228 1.88301 A25 1.92142 -0.00018 0.00000 -0.00259 -0.00258 1.91883 A26 1.96615 0.00034 0.00000 0.00218 0.00216 1.96831 A27 1.84660 0.00007 0.00000 -0.00022 -0.00022 1.84637 A28 1.91208 -0.00030 0.00000 -0.00013 -0.00013 1.91195 A29 1.93228 0.00002 0.00000 -0.00155 -0.00154 1.93074 A30 1.96645 0.00040 0.00000 0.00228 0.00227 1.96872 A31 1.88177 0.00002 0.00000 0.00201 0.00201 1.88378 A32 1.92060 -0.00020 0.00000 -0.00243 -0.00243 1.91817 A33 1.91202 -0.00033 0.00000 -0.00017 -0.00018 1.91184 A34 1.93215 0.00001 0.00000 -0.00152 -0.00152 1.93064 A35 1.84626 0.00008 0.00000 -0.00021 -0.00021 1.84605 A36 2.02240 0.00002 0.00000 0.00032 0.00032 2.02272 A37 1.89051 -0.00032 0.00000 -0.00171 -0.00172 1.88880 A38 1.88964 -0.00028 0.00000 -0.00134 -0.00135 1.88830 A39 1.89811 -0.00018 0.00000 0.00032 0.00035 1.89847 A40 1.89704 -0.00021 0.00000 0.00045 0.00048 1.89752 A41 1.85957 0.00108 0.00000 0.00215 0.00210 1.86166 A42 1.87818 -0.00045 0.00000 -0.00076 -0.00077 1.87741 A43 1.78600 0.00068 0.00000 0.00468 0.00467 1.79067 A44 2.32006 -0.00039 0.00000 -0.01508 -0.01511 2.30495 A45 1.90971 -0.00053 0.00000 -0.00238 -0.00240 1.90732 A46 1.93130 0.00091 0.00000 0.00950 0.00940 1.94070 A47 1.88769 -0.00033 0.00000 -0.00272 -0.00270 1.88499 A48 1.78847 0.00058 0.00000 0.00374 0.00369 1.79216 A49 2.31588 -0.00029 0.00000 -0.01746 -0.01751 2.29837 A50 1.90527 -0.00046 0.00000 -0.00077 -0.00077 1.90449 A51 1.92449 0.00078 0.00000 0.01221 0.01218 1.93667 A52 1.47262 -0.00017 0.00000 -0.01390 -0.01388 1.45874 A53 1.87494 -0.00006 0.00000 -0.00011 -0.00016 1.87477 A54 1.87423 -0.00003 0.00000 0.00033 0.00029 1.87452 D1 -2.94050 -0.00033 0.00000 -0.01036 -0.01038 -2.95089 D2 0.62513 -0.00042 0.00000 -0.01302 -0.01302 0.61210 D3 -1.14937 -0.00032 0.00000 -0.00702 -0.00704 -1.15642 D4 -1.60739 -0.00033 0.00000 -0.00319 -0.00319 -1.61058 D5 0.00899 0.00010 0.00000 0.01010 0.01007 0.01906 D6 -2.70856 0.00002 0.00000 0.00744 0.00743 -2.70113 D7 1.80012 0.00011 0.00000 0.01344 0.01341 1.81353 D8 1.34210 0.00011 0.00000 0.01727 0.01727 1.35937 D9 0.00481 -0.00002 0.00000 -0.00114 -0.00113 0.00369 D10 2.95462 0.00044 0.00000 0.01914 0.01926 2.97388 D11 -2.94778 -0.00049 0.00000 -0.02018 -0.02028 -2.96805 D12 0.00202 -0.00003 0.00000 0.00010 0.00011 0.00214 D13 -0.59135 0.00033 0.00000 0.01144 0.01143 -0.57992 D14 1.52065 0.00018 0.00000 0.01402 0.01402 1.53466 D15 -2.75679 0.00018 0.00000 0.01360 0.01360 -2.74320 D16 2.94949 0.00020 0.00000 0.00990 0.00990 2.95939 D17 -1.22170 0.00005 0.00000 0.01248 0.01248 -1.20922 D18 0.78405 0.00005 0.00000 0.01207 0.01206 0.79611 D19 1.16921 0.00042 0.00000 0.00353 0.00352 1.17274 D20 -3.00197 0.00027 0.00000 0.00611 0.00610 -2.99587 D21 -0.99623 0.00027 0.00000 0.00569 0.00569 -0.99054 D22 1.33303 0.00005 0.00000 -0.00380 -0.00378 1.32924 D23 -2.83816 -0.00010 0.00000 -0.00122 -0.00120 -2.83936 D24 -0.83241 -0.00010 0.00000 -0.00164 -0.00162 -0.83404 D25 1.01582 -0.00006 0.00000 0.00073 0.00072 1.01654 D26 3.02717 -0.00053 0.00000 -0.00011 -0.00015 3.02703 D27 -3.13278 0.00021 0.00000 -0.00200 -0.00200 -3.13478 D28 -1.12142 -0.00025 0.00000 -0.00284 -0.00287 -1.12429 D29 -1.10358 0.00026 0.00000 0.00027 0.00028 -1.10330 D30 0.90778 -0.00021 0.00000 -0.00057 -0.00059 0.90719 D31 2.94802 0.00020 0.00000 0.01329 0.01330 2.96132 D32 0.00128 -0.00023 0.00000 -0.00844 -0.00841 -0.00713 D33 -0.63788 0.00043 0.00000 0.01614 0.01615 -0.62172 D34 2.69856 0.00000 0.00000 -0.00558 -0.00556 2.69301 D35 1.15887 0.00029 0.00000 0.00413 0.00414 1.16301 D36 -1.78788 -0.00014 0.00000 -0.01760 -0.01757 -1.80545 D37 1.62103 0.00035 0.00000 -0.00165 -0.00163 1.61940 D38 -1.32571 -0.00008 0.00000 -0.02337 -0.02333 -1.34905 D39 -1.49907 -0.00020 0.00000 -0.01970 -0.01970 -1.51877 D40 2.77812 -0.00022 0.00000 -0.01934 -0.01934 2.75878 D41 0.61212 -0.00034 0.00000 -0.01696 -0.01695 0.59516 D42 1.22380 0.00002 0.00000 -0.01763 -0.01762 1.20617 D43 -0.78220 0.00001 0.00000 -0.01727 -0.01726 -0.79946 D44 -2.94820 -0.00012 0.00000 -0.01489 -0.01488 -2.96308 D45 3.00266 -0.00023 0.00000 -0.00615 -0.00612 2.99654 D46 0.99666 -0.00024 0.00000 -0.00579 -0.00576 0.99090 D47 -1.16934 -0.00037 0.00000 -0.00340 -0.00337 -1.17271 D48 2.83429 0.00006 0.00000 0.00396 0.00392 2.83820 D49 0.82829 0.00005 0.00000 0.00432 0.00428 0.83257 D50 -1.33771 -0.00008 0.00000 0.00671 0.00666 -1.33105 D51 -1.01698 0.00011 0.00000 -0.00001 -0.00005 -1.01703 D52 -3.02824 0.00049 0.00000 0.00020 0.00018 -3.02806 D53 3.13280 -0.00007 0.00000 0.00162 0.00161 3.13441 D54 1.12154 0.00030 0.00000 0.00183 0.00184 1.12338 D55 1.10234 -0.00019 0.00000 0.00017 0.00015 1.10249 D56 -0.90892 0.00018 0.00000 0.00038 0.00038 -0.90853 D57 0.72502 0.00047 0.00000 0.00461 0.00468 0.72970 D58 -0.01190 0.00000 0.00000 0.00316 0.00316 -0.00874 D59 -2.10653 -0.00006 0.00000 -0.00075 -0.00075 -2.10728 D60 2.14716 0.00003 0.00000 0.00050 0.00050 2.14765 D61 2.08128 0.00006 0.00000 0.00737 0.00737 2.08865 D62 -0.01336 0.00000 0.00000 0.00346 0.00346 -0.00990 D63 -2.04285 0.00009 0.00000 0.00471 0.00471 -2.03814 D64 -2.17189 -0.00002 0.00000 0.00612 0.00612 -2.16577 D65 2.01666 -0.00008 0.00000 0.00221 0.00221 2.01887 D66 -0.01284 0.00001 0.00000 0.00346 0.00346 -0.00938 D67 2.07277 0.00015 0.00000 0.01429 0.01429 2.08705 D68 -1.99875 -0.00016 0.00000 0.01375 0.01376 -1.98499 D69 0.04323 0.00007 0.00000 0.01559 0.01562 0.05885 D70 -2.06996 -0.00014 0.00000 -0.01489 -0.01489 -2.08485 D71 2.00286 0.00016 0.00000 -0.01469 -0.01471 1.98815 D72 -0.03984 -0.00009 0.00000 -0.01643 -0.01648 -0.05632 D73 0.00025 -0.00002 0.00000 -0.00014 -0.00013 0.00012 D74 -1.81843 0.00060 0.00000 -0.00398 -0.00395 -1.82238 D75 1.93351 0.00028 0.00000 0.00248 0.00245 1.93596 D76 1.78987 -0.00060 0.00000 0.00902 0.00897 1.79884 D77 -0.02881 0.00002 0.00000 0.00518 0.00515 -0.02366 D78 -2.56006 -0.00030 0.00000 0.01165 0.01155 -2.54851 D79 -1.92756 -0.00034 0.00000 -0.00408 -0.00403 -1.93159 D80 2.53695 0.00028 0.00000 -0.00791 -0.00785 2.52910 D81 0.00571 -0.00004 0.00000 -0.00145 -0.00145 0.00425 D82 -1.96651 0.00046 0.00000 0.01079 0.01083 -1.95569 D83 0.02175 0.00006 0.00000 0.01125 0.01125 0.03301 D84 2.72318 -0.00008 0.00000 -0.00655 -0.00667 2.71651 D85 2.30479 -0.00042 0.00000 -0.00031 -0.00040 2.30439 D86 -1.45199 -0.00041 0.00000 -0.01022 -0.01036 -1.46234 D87 1.96760 -0.00027 0.00000 -0.01052 -0.01052 1.95708 D88 -0.03085 0.00000 0.00000 -0.00894 -0.00893 -0.03979 D89 -2.70671 0.00005 0.00000 0.00607 0.00619 -2.70052 Item Value Threshold Converged? Maximum Force 0.006646 0.000450 NO RMS Force 0.000938 0.000300 NO Maximum Displacement 0.036919 0.001800 NO RMS Displacement 0.007571 0.001200 NO Predicted change in Energy=-2.930956D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.032226 0.679278 -0.703795 2 6 0 1.107837 1.352466 0.085643 3 6 0 1.076316 -1.355966 0.123920 4 6 0 2.018274 -0.726204 -0.682897 5 1 0 2.636237 1.207425 -1.434940 6 1 0 0.957228 2.425664 -0.025797 7 1 0 0.911683 -2.431001 0.050151 8 1 0 2.612501 -1.288504 -1.395943 9 6 0 0.689240 -0.748264 1.448778 10 1 0 1.406288 -1.113012 2.213741 11 1 0 -0.304401 -1.126374 1.762212 12 6 0 0.700718 0.792462 1.424472 13 1 0 1.415801 1.170503 2.184863 14 1 0 -0.290145 1.194862 1.716344 15 6 0 -2.362751 0.018950 0.345680 16 6 0 -0.620077 0.685455 -1.013755 17 6 0 -0.624050 -0.714764 -0.986168 18 1 0 -3.402833 0.018264 -0.006818 19 1 0 -0.349023 1.388565 -1.777456 20 1 0 -0.373171 -1.444472 -1.732910 21 1 0 -2.225684 0.038948 1.434503 22 8 0 -1.702197 -1.159116 -0.186850 23 8 0 -1.689512 1.170135 -0.230171 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389564 0.000000 3 C 2.396059 2.708885 0.000000 4 C 1.405707 2.395917 1.390985 0.000000 5 H 1.085514 2.160837 3.381475 2.164801 0.000000 6 H 2.159899 1.089429 3.786465 3.389966 2.507760 7 H 3.390854 3.788714 1.090067 2.160610 4.291587 8 H 2.165169 3.381395 2.162036 1.085229 2.496347 9 C 2.911196 2.538981 1.508104 2.512142 3.991409 10 H 3.480822 3.270544 2.129615 2.985743 4.495562 11 H 3.847258 3.309070 2.154783 3.396103 4.931100 12 C 2.513015 1.507254 2.539340 2.912611 3.477739 13 H 2.994265 2.129478 3.278075 3.490632 3.820183 14 H 3.393569 2.153690 3.302991 3.843911 4.300519 15 C 4.566537 3.727045 3.710357 4.561426 5.438103 16 C 2.670361 2.153896 2.887811 3.010506 3.324670 17 C 3.013121 2.902009 2.129479 2.659696 3.811258 18 H 5.519292 4.704762 4.687043 5.513594 6.318544 19 H 2.706692 2.365350 3.630326 3.357738 3.010300 20 H 3.369767 3.650120 2.357257 2.708772 4.022173 21 H 4.807509 3.828461 3.816623 4.804167 5.765182 22 O 4.194382 3.778701 2.802759 3.778278 5.097083 23 O 3.783728 2.821019 3.762495 4.189122 4.490542 6 7 8 9 10 6 H 0.000000 7 H 4.857472 0.000000 8 H 4.290952 2.507841 0.000000 9 C 3.509986 2.199373 3.476094 0.000000 10 H 4.211818 2.581251 3.809930 1.110121 0.000000 11 H 4.172008 2.472259 4.302156 1.108391 1.769326 12 C 2.199188 3.510552 3.992502 1.540960 2.179818 13 H 2.583164 4.216866 4.505660 2.179765 2.283717 14 H 2.471005 4.167430 4.927352 2.192379 2.907159 15 C 4.117344 4.100185 5.431005 3.334680 4.356219 16 C 2.547995 3.631871 3.806855 3.135910 4.213950 17 C 3.644865 2.525451 3.312455 2.766734 3.810551 18 H 4.980568 4.961572 6.310432 4.410373 5.416486 19 H 2.418713 4.417987 4.010346 4.006571 5.026794 20 H 4.434201 2.409024 3.008672 3.425866 4.341935 21 H 4.237902 4.226128 5.760346 3.019386 3.889145 22 O 4.466444 2.916544 4.482774 2.926269 3.927804 23 O 2.936555 4.451177 5.090309 3.486773 4.557351 11 12 13 14 15 11 H 0.000000 12 C 2.192319 0.000000 13 H 2.900581 1.110159 0.000000 14 H 2.321733 1.108569 1.769281 0.000000 15 C 2.748660 3.338705 4.357306 2.749033 0.000000 16 C 3.329920 2.775050 3.822464 2.796747 2.308507 17 C 2.797354 3.136547 4.215527 3.325920 2.309813 18 H 3.746991 4.414420 5.417597 3.747332 1.098192 19 H 4.342368 3.421935 4.343054 3.499661 3.230890 20 H 3.510241 4.015740 5.038596 4.343999 3.228091 21 H 2.270836 3.021872 3.886370 2.271978 1.097599 22 O 2.398697 3.489844 4.557856 3.340247 1.451812 23 O 3.340969 2.931498 3.933873 2.397449 1.452612 16 17 18 19 20 16 C 0.000000 17 C 1.400497 0.000000 18 H 3.033611 3.036131 0.000000 19 H 1.072880 2.264017 3.786639 0.000000 20 H 2.261578 1.073795 3.781249 2.833490 0.000000 21 H 2.998319 2.998827 1.861052 3.957272 3.957884 22 O 2.292858 1.413774 2.076246 3.294205 2.058650 23 O 1.411598 2.293379 2.076574 2.058814 3.290463 21 22 23 21 H 0.000000 22 O 2.082830 0.000000 23 O 2.082835 2.329688 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 -2.027174 -0.690877 -0.706695 2 6 0 -1.104721 -1.354572 0.092979 3 6 0 -1.081248 1.354169 0.108232 4 6 0 -2.017404 0.714767 -0.697757 5 1 0 -2.626054 -1.227027 -1.436235 6 1 0 -0.950452 -2.428235 -0.008537 7 1 0 -0.919377 2.429015 0.026071 8 1 0 -2.609753 1.269204 -1.418482 9 6 0 -0.698919 0.758949 1.440116 10 1 0 -1.420768 1.128106 2.198420 11 1 0 0.292071 1.142647 1.755152 12 6 0 -0.705805 -0.781955 1.428939 13 1 0 -1.423512 -1.155590 2.189036 14 1 0 0.284777 -1.178928 1.729079 15 6 0 2.360664 -0.008671 0.358541 16 6 0 0.626626 -0.691893 -1.003635 17 6 0 0.626400 0.708517 -0.988012 18 1 0 3.402457 -0.007935 0.011133 19 1 0 0.361365 -1.402296 -1.762606 20 1 0 0.377071 1.431076 -1.742187 21 1 0 2.218313 -0.019771 1.446813 22 8 0 1.699316 1.162852 -0.187269 23 8 0 1.693604 -1.166710 -0.210719 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9006207 1.0987889 1.0240988 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.4327932669 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\2\at3815optPM6endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.002135 -0.000060 -0.000651 Ang= 0.26 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.543092322397E-02 A.U. after 15 cycles NFock= 14 Conv=0.60D-08 -V/T= 0.9999 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 0.000844731 -0.000419217 -0.000615631 2 6 -0.001410232 0.000335407 0.000318605 3 6 -0.001112120 -0.000352862 0.000375948 4 6 0.000783206 0.000323844 -0.000527708 5 1 0.000033959 0.000013442 -0.000024158 6 1 0.000004228 0.000007029 -0.000020678 7 1 -0.000035711 0.000079748 -0.000038234 8 1 0.000025610 -0.000016383 -0.000034020 9 6 0.000157973 0.000025698 0.000002227 10 1 -0.000031518 -0.000018469 0.000035828 11 1 -0.000022591 0.000005473 -0.000021309 12 6 0.000152824 0.000009965 0.000040955 13 1 -0.000030380 0.000026889 0.000026395 14 1 -0.000024417 -0.000013251 -0.000014905 15 6 -0.000047200 0.000018870 0.000057274 16 6 0.000491079 0.001312889 0.000441802 17 6 0.000151235 -0.001377137 0.000368923 18 1 -0.000009123 0.000000355 0.000001861 19 1 0.000091639 0.000011652 -0.000186494 20 1 0.000065951 0.000015473 -0.000206622 21 1 -0.000000611 -0.000001250 -0.000009987 22 8 0.000000124 0.000015649 -0.000008053 23 8 -0.000078656 -0.000003813 0.000037979 ------------------------------------------------------------------- Cartesian Forces: Max 0.001410232 RMS 0.000387521 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001162849 RMS 0.000156989 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.04763 0.00191 0.00371 0.00482 0.00555 Eigenvalues --- 0.00852 0.00875 0.01071 0.01299 0.01395 Eigenvalues --- 0.01577 0.01861 0.01938 0.01943 0.02344 Eigenvalues --- 0.02636 0.02719 0.02811 0.03046 0.03279 Eigenvalues --- 0.03800 0.05148 0.05189 0.05299 0.05683 Eigenvalues --- 0.06198 0.06373 0.06702 0.06961 0.07474 Eigenvalues --- 0.07531 0.08539 0.08933 0.09154 0.10195 Eigenvalues --- 0.10238 0.10463 0.11431 0.13771 0.20092 Eigenvalues --- 0.22210 0.23328 0.23838 0.23971 0.24452 Eigenvalues --- 0.25048 0.25087 0.25140 0.25703 0.26524 Eigenvalues --- 0.26951 0.27615 0.28299 0.30794 0.31908 Eigenvalues --- 0.32831 0.34671 0.35918 0.37229 0.42079 Eigenvalues --- 0.53105 0.54381 0.61524 Eigenvectors required to have negative eigenvalues: R6 R11 D78 D76 D80 1 -0.50072 -0.45413 0.22699 0.22143 -0.20515 D74 D84 A52 D89 D85 1 -0.19705 -0.17855 -0.16916 0.16696 0.14458 RFO step: Lambda0=1.494699207D-05 Lambda=-1.16438936D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00120846 RMS(Int)= 0.00000346 Iteration 2 RMS(Cart)= 0.00000349 RMS(Int)= 0.00000236 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000236 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62590 0.00116 0.00000 0.00070 0.00070 2.62660 R2 2.65640 0.00005 0.00000 0.00160 0.00160 2.65800 R3 2.05132 0.00004 0.00000 -0.00009 -0.00009 2.05123 R4 2.05872 0.00001 0.00000 -0.00009 -0.00009 2.05863 R5 2.84830 0.00003 0.00000 -0.00032 -0.00032 2.84797 R6 4.07027 -0.00041 0.00000 0.00236 0.00236 4.07263 R7 4.46986 -0.00013 0.00000 -0.00249 -0.00249 4.46737 R8 2.62858 0.00104 0.00000 0.00009 0.00009 2.62867 R9 2.05993 -0.00002 0.00000 -0.00045 -0.00045 2.05948 R10 2.84990 0.00005 0.00000 -0.00060 -0.00060 2.84931 R11 4.02413 -0.00028 0.00000 0.01243 0.01244 4.03657 R12 4.45457 -0.00003 0.00000 0.00225 0.00225 4.45682 R13 2.05079 0.00004 0.00000 0.00002 0.00002 2.05081 R14 4.55239 -0.00006 0.00000 -0.00103 -0.00103 4.55136 R15 2.09782 0.00001 0.00000 0.00000 0.00000 2.09782 R16 2.09456 0.00001 0.00000 0.00024 0.00024 2.09480 R17 2.91199 0.00010 0.00000 0.00004 0.00004 2.91203 R18 2.09790 0.00001 0.00000 -0.00002 -0.00002 2.09788 R19 2.09489 0.00001 0.00000 0.00017 0.00017 2.09506 R20 2.07528 0.00001 0.00000 0.00000 0.00000 2.07528 R21 2.07416 -0.00001 0.00000 -0.00007 -0.00007 2.07409 R22 2.74353 0.00015 0.00000 0.00055 0.00055 2.74408 R23 2.74504 0.00013 0.00000 0.00017 0.00017 2.74521 R24 2.64656 0.00100 0.00000 0.00021 0.00021 2.64676 R25 2.02745 0.00019 0.00000 0.00031 0.00031 2.02776 R26 2.66753 0.00006 0.00000 -0.00007 -0.00007 2.66746 R27 2.02918 0.00014 0.00000 0.00001 0.00002 2.02920 R28 2.67165 -0.00002 0.00000 -0.00117 -0.00116 2.67048 A1 2.05933 -0.00010 0.00000 -0.00014 -0.00014 2.05919 A2 2.11426 0.00006 0.00000 0.00027 0.00027 2.11453 A3 2.09670 0.00004 0.00000 -0.00033 -0.00033 2.09638 A4 2.10725 -0.00002 0.00000 -0.00014 -0.00014 2.10711 A5 2.09940 -0.00003 0.00000 -0.00011 -0.00011 2.09929 A6 1.66460 0.00010 0.00000 0.00112 0.00112 1.66572 A7 1.54043 0.00000 0.00000 0.00030 0.00030 1.54073 A8 2.00372 0.00003 0.00000 0.00062 0.00062 2.00434 A9 1.71322 -0.00003 0.00000 -0.00186 -0.00186 1.71136 A10 1.38904 -0.00002 0.00000 -0.00157 -0.00157 1.38747 A11 1.69274 -0.00003 0.00000 -0.00026 -0.00025 1.69249 A12 2.13999 0.00005 0.00000 0.00024 0.00024 2.14024 A13 2.10543 -0.00004 0.00000 0.00044 0.00043 2.10586 A14 2.09547 -0.00002 0.00000 0.00067 0.00067 2.09614 A15 1.67301 0.00011 0.00000 -0.00042 -0.00042 1.67259 A16 1.54730 0.00003 0.00000 -0.00128 -0.00128 1.54602 A17 2.00214 0.00005 0.00000 0.00101 0.00101 2.00314 A18 1.71235 -0.00002 0.00000 -0.00255 -0.00255 1.70980 A19 1.70286 -0.00006 0.00000 -0.00214 -0.00214 1.70072 A20 2.15232 0.00001 0.00000 -0.00209 -0.00209 2.15023 A21 2.05784 -0.00009 0.00000 0.00011 0.00011 2.05795 A22 2.09769 0.00004 0.00000 -0.00052 -0.00052 2.09717 A23 2.11452 0.00005 0.00000 0.00025 0.00025 2.11477 A24 1.88301 -0.00001 0.00000 0.00040 0.00040 1.88342 A25 1.91883 -0.00005 0.00000 -0.00043 -0.00043 1.91840 A26 1.96831 0.00011 0.00000 0.00054 0.00054 1.96885 A27 1.84637 0.00001 0.00000 -0.00027 -0.00027 1.84610 A28 1.91195 -0.00001 0.00000 0.00027 0.00027 1.91222 A29 1.93074 -0.00006 0.00000 -0.00053 -0.00053 1.93021 A30 1.96872 0.00008 0.00000 0.00032 0.00032 1.96904 A31 1.88378 0.00000 0.00000 0.00021 0.00021 1.88399 A32 1.91817 -0.00004 0.00000 -0.00018 -0.00018 1.91799 A33 1.91184 0.00000 0.00000 0.00036 0.00036 1.91220 A34 1.93064 -0.00005 0.00000 -0.00052 -0.00052 1.93012 A35 1.84605 0.00001 0.00000 -0.00020 -0.00020 1.84585 A36 2.02272 0.00000 0.00000 0.00013 0.00013 2.02285 A37 1.88880 -0.00004 0.00000 -0.00007 -0.00007 1.88872 A38 1.88830 -0.00004 0.00000 0.00004 0.00004 1.88834 A39 1.89847 -0.00002 0.00000 -0.00024 -0.00024 1.89822 A40 1.89752 -0.00003 0.00000 0.00002 0.00002 1.89754 A41 1.86166 0.00015 0.00000 0.00013 0.00013 1.86179 A42 1.87741 0.00002 0.00000 0.00104 0.00104 1.87845 A43 1.79067 0.00003 0.00000 0.00001 0.00002 1.79068 A44 2.30495 -0.00012 0.00000 -0.00063 -0.00063 2.30432 A45 1.90732 -0.00012 0.00000 -0.00026 -0.00026 1.90706 A46 1.94070 0.00017 0.00000 0.00183 0.00183 1.94252 A47 1.88499 -0.00005 0.00000 -0.00176 -0.00177 1.88323 A48 1.79216 0.00005 0.00000 -0.00006 -0.00006 1.79210 A49 2.29837 -0.00008 0.00000 0.00016 0.00014 2.29852 A50 1.90449 -0.00010 0.00000 0.00065 0.00065 1.90514 A51 1.93667 0.00015 0.00000 0.00336 0.00335 1.94002 A52 1.45874 -0.00016 0.00000 0.00392 0.00392 1.46266 A53 1.87477 0.00004 0.00000 -0.00032 -0.00032 1.87446 A54 1.87452 0.00003 0.00000 -0.00016 -0.00016 1.87436 D1 -2.95089 -0.00002 0.00000 0.00092 0.00092 -2.94997 D2 0.61210 0.00002 0.00000 -0.00024 -0.00024 0.61186 D3 -1.15642 0.00001 0.00000 -0.00061 -0.00061 -1.15703 D4 -1.61058 -0.00004 0.00000 -0.00071 -0.00071 -1.61129 D5 0.01906 -0.00001 0.00000 -0.00038 -0.00038 0.01868 D6 -2.70113 0.00002 0.00000 -0.00154 -0.00154 -2.70268 D7 1.81353 0.00001 0.00000 -0.00191 -0.00191 1.81162 D8 1.35937 -0.00003 0.00000 -0.00202 -0.00202 1.35735 D9 0.00369 -0.00001 0.00000 -0.00092 -0.00092 0.00277 D10 2.97388 0.00000 0.00000 -0.00192 -0.00192 2.97196 D11 -2.96805 -0.00001 0.00000 0.00031 0.00031 -2.96774 D12 0.00214 -0.00001 0.00000 -0.00069 -0.00069 0.00144 D13 -0.57992 -0.00007 0.00000 -0.00037 -0.00037 -0.58028 D14 1.53466 -0.00002 0.00000 0.00043 0.00043 1.53509 D15 -2.74320 -0.00004 0.00000 0.00021 0.00021 -2.74298 D16 2.95939 -0.00002 0.00000 -0.00130 -0.00130 2.95808 D17 -1.20922 0.00002 0.00000 -0.00050 -0.00050 -1.20972 D18 0.79611 0.00001 0.00000 -0.00072 -0.00072 0.79539 D19 1.17274 0.00002 0.00000 0.00078 0.00078 1.17351 D20 -2.99587 0.00006 0.00000 0.00158 0.00158 -2.99429 D21 -0.99054 0.00005 0.00000 0.00136 0.00136 -0.98918 D22 1.32924 -0.00005 0.00000 0.00019 0.00019 1.32943 D23 -2.83936 0.00000 0.00000 0.00098 0.00098 -2.83838 D24 -0.83404 -0.00001 0.00000 0.00077 0.00077 -0.83327 D25 1.01654 0.00007 0.00000 -0.00001 -0.00001 1.01653 D26 3.02703 -0.00005 0.00000 0.00012 0.00012 3.02715 D27 -3.13478 0.00006 0.00000 -0.00027 -0.00027 -3.13505 D28 -1.12429 -0.00005 0.00000 -0.00014 -0.00014 -1.12443 D29 -1.10330 0.00008 0.00000 -0.00008 -0.00008 -1.10337 D30 0.90719 -0.00003 0.00000 0.00006 0.00006 0.90724 D31 2.96132 0.00002 0.00000 -0.00337 -0.00337 2.95795 D32 -0.00713 0.00002 0.00000 -0.00228 -0.00228 -0.00941 D33 -0.62172 0.00000 0.00000 0.00244 0.00244 -0.61929 D34 2.69301 -0.00001 0.00000 0.00353 0.00353 2.69654 D35 1.16301 -0.00001 0.00000 -0.00019 -0.00018 1.16282 D36 -1.80545 -0.00001 0.00000 0.00091 0.00091 -1.80454 D37 1.61940 0.00001 0.00000 -0.00078 -0.00078 1.61863 D38 -1.34905 0.00001 0.00000 0.00032 0.00031 -1.34874 D39 -1.51877 0.00002 0.00000 -0.00359 -0.00359 -1.52236 D40 2.75878 0.00004 0.00000 -0.00326 -0.00326 2.75552 D41 0.59516 0.00008 0.00000 -0.00263 -0.00263 0.59253 D42 1.20617 -0.00002 0.00000 0.00175 0.00176 1.20793 D43 -0.79946 0.00000 0.00000 0.00208 0.00208 -0.79738 D44 -2.96308 0.00004 0.00000 0.00271 0.00271 -2.96037 D45 2.99654 -0.00006 0.00000 -0.00195 -0.00195 2.99459 D46 0.99090 -0.00004 0.00000 -0.00162 -0.00162 0.98928 D47 -1.17271 -0.00001 0.00000 -0.00099 -0.00099 -1.17371 D48 2.83820 0.00000 0.00000 -0.00051 -0.00052 2.83769 D49 0.83257 0.00002 0.00000 -0.00019 -0.00019 0.83238 D50 -1.33105 0.00005 0.00000 0.00044 0.00044 -1.33061 D51 -1.01703 -0.00007 0.00000 0.00005 0.00005 -1.01698 D52 -3.02806 0.00004 0.00000 0.00006 0.00006 -3.02800 D53 3.13441 -0.00005 0.00000 0.00023 0.00023 3.13464 D54 1.12338 0.00006 0.00000 0.00024 0.00024 1.12362 D55 1.10249 -0.00008 0.00000 0.00023 0.00022 1.10271 D56 -0.90853 0.00003 0.00000 0.00023 0.00023 -0.90831 D57 0.72970 0.00006 0.00000 0.00413 0.00413 0.73383 D58 -0.00874 0.00000 0.00000 0.00167 0.00167 -0.00707 D59 -2.10728 -0.00005 0.00000 0.00095 0.00095 -2.10634 D60 2.14765 -0.00003 0.00000 0.00128 0.00128 2.14893 D61 2.08865 0.00005 0.00000 0.00272 0.00272 2.09137 D62 -0.00990 0.00001 0.00000 0.00199 0.00199 -0.00790 D63 -2.03814 0.00003 0.00000 0.00232 0.00232 -2.03582 D64 -2.16577 0.00003 0.00000 0.00224 0.00224 -2.16353 D65 2.01887 -0.00002 0.00000 0.00152 0.00152 2.02038 D66 -0.00938 0.00000 0.00000 0.00185 0.00185 -0.00753 D67 2.08705 0.00002 0.00000 -0.00087 -0.00087 2.08618 D68 -1.98499 -0.00002 0.00000 -0.00092 -0.00092 -1.98591 D69 0.05885 0.00001 0.00000 -0.00095 -0.00095 0.05790 D70 -2.08485 -0.00003 0.00000 0.00029 0.00029 -2.08456 D71 1.98815 0.00001 0.00000 0.00009 0.00009 1.98824 D72 -0.05632 -0.00003 0.00000 0.00029 0.00029 -0.05602 D73 0.00012 -0.00002 0.00000 -0.00006 -0.00006 0.00006 D74 -1.82238 -0.00004 0.00000 0.00862 0.00862 -1.81376 D75 1.93596 -0.00003 0.00000 -0.00069 -0.00069 1.93527 D76 1.79884 0.00006 0.00000 -0.00306 -0.00306 1.79578 D77 -0.02366 0.00004 0.00000 0.00562 0.00562 -0.01804 D78 -2.54851 0.00005 0.00000 -0.00369 -0.00369 -2.55219 D79 -1.93159 -0.00001 0.00000 -0.00047 -0.00047 -1.93206 D80 2.52910 -0.00003 0.00000 0.00821 0.00820 2.53731 D81 0.00425 -0.00002 0.00000 -0.00110 -0.00110 0.00315 D82 -1.95569 0.00004 0.00000 -0.00060 -0.00060 -1.95629 D83 0.03301 0.00003 0.00000 0.00048 0.00048 0.03349 D84 2.71651 -0.00011 0.00000 0.00177 0.00177 2.71828 D85 2.30439 0.00003 0.00000 -0.00631 -0.00631 2.29808 D86 -1.46234 -0.00005 0.00000 0.00239 0.00240 -1.45994 D87 1.95708 -0.00007 0.00000 -0.00050 -0.00050 1.95658 D88 -0.03979 0.00001 0.00000 0.00127 0.00127 -0.03852 D89 -2.70052 0.00009 0.00000 -0.00498 -0.00499 -2.70551 Item Value Threshold Converged? Maximum Force 0.001163 0.000450 NO RMS Force 0.000157 0.000300 YES Maximum Displacement 0.006021 0.001800 NO RMS Displacement 0.001209 0.001200 NO Predicted change in Energy= 1.654168D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.033263 0.679511 -0.703936 2 6 0 1.108155 1.352412 0.085558 3 6 0 1.079350 -1.357036 0.125330 4 6 0 2.020161 -0.726818 -0.682551 5 1 0 2.636137 1.207443 -1.436099 6 1 0 0.956277 2.425281 -0.026840 7 1 0 0.912871 -2.431448 0.050147 8 1 0 2.613528 -1.288523 -1.396798 9 6 0 0.690211 -0.748518 1.448850 10 1 0 1.405264 -1.113196 2.215710 11 1 0 -0.304319 -1.126291 1.760317 12 6 0 0.701367 0.792224 1.424219 13 1 0 1.415788 1.170959 2.184871 14 1 0 -0.289951 1.193972 1.715792 15 6 0 -2.364148 0.019462 0.346000 16 6 0 -0.621639 0.685798 -1.013572 17 6 0 -0.627237 -0.714548 -0.987112 18 1 0 -3.404283 0.019400 -0.006337 19 1 0 -0.347777 1.388812 -1.776588 20 1 0 -0.371141 -1.444045 -1.732299 21 1 0 -2.226766 0.038664 1.434761 22 8 0 -1.704173 -1.158948 -0.187279 23 8 0 -1.690430 1.170737 -0.229339 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389936 0.000000 3 C 2.396906 2.709893 0.000000 4 C 1.406553 2.396861 1.391033 0.000000 5 H 1.085465 2.161293 3.382042 2.165324 0.000000 6 H 2.160109 1.089379 3.787377 3.390801 2.508201 7 H 3.391458 3.789062 1.089830 2.160718 4.291865 8 H 2.165623 3.382021 2.162238 1.085240 2.496378 9 C 2.911622 2.539124 1.507789 2.512391 3.991910 10 H 3.483176 3.271857 2.129640 2.987860 4.498459 11 H 3.846785 3.308152 2.154290 3.395643 4.930485 12 C 2.513104 1.507083 2.539547 2.912934 3.478098 13 H 2.994662 2.129479 3.278057 3.491265 3.821258 14 H 3.393682 2.153478 3.303361 3.844229 4.300767 15 C 4.568944 3.728467 3.714985 4.564757 5.439671 16 C 2.672904 2.155144 2.891995 3.013995 3.326222 17 C 3.016927 2.904226 2.136061 2.664886 3.813823 18 H 5.521711 4.706109 4.692001 5.517128 6.319996 19 H 2.706111 2.364032 3.632309 3.358561 3.008749 20 H 3.368706 3.648711 2.358449 2.708267 4.020180 21 H 4.809632 3.829880 3.820077 4.806804 5.766777 22 O 4.197057 3.780285 2.808017 3.781890 5.098789 23 O 3.785820 2.822099 3.766577 4.192207 4.491860 6 7 8 9 10 6 H 0.000000 7 H 4.857533 0.000000 8 H 4.291341 2.508418 0.000000 9 C 3.510192 2.199591 3.476847 0.000000 10 H 4.213246 2.582615 3.813248 1.110119 0.000000 11 H 4.170935 2.471774 4.302038 1.108519 1.769245 12 C 2.199415 3.510679 3.992994 1.540979 2.180036 13 H 2.583823 4.217500 4.506882 2.180042 2.284388 14 H 2.471026 4.167112 4.927595 2.192087 2.906320 15 C 4.117304 4.102846 5.433731 3.336942 4.357430 16 C 2.547402 3.633655 3.809346 3.137154 4.215801 17 C 3.645293 2.528950 3.316602 2.769609 3.814190 18 H 4.980278 4.964642 6.313327 4.412726 5.417750 19 H 2.415872 4.418211 4.010199 4.006127 5.027091 20 H 4.431965 2.408478 3.007491 3.424899 4.341872 21 H 4.238393 4.227994 5.762604 3.021359 3.889512 22 O 4.466590 2.919683 4.485785 2.928899 3.930019 23 O 2.935974 4.453204 5.092639 3.488168 4.558282 11 12 13 14 15 11 H 0.000000 12 C 2.192046 0.000000 13 H 2.901099 1.110149 0.000000 14 H 2.320735 1.108660 1.769212 0.000000 15 C 2.748807 3.340224 4.358361 2.749199 0.000000 16 C 3.328486 2.775697 3.823157 2.796012 2.308414 17 C 2.796815 3.138481 4.217886 3.325943 2.309290 18 H 3.747460 4.415893 5.418540 3.747587 1.098191 19 H 4.340200 3.420787 4.341749 3.498289 3.232066 20 H 3.507677 4.014321 5.037419 4.342241 3.230055 21 H 2.271324 3.023562 3.887539 2.272656 1.097562 22 O 2.398706 3.491506 4.559575 3.340350 1.452104 23 O 3.340116 2.932272 3.934083 2.396960 1.452702 16 17 18 19 20 16 C 0.000000 17 C 1.400608 0.000000 18 H 3.033433 3.035224 0.000000 19 H 1.073044 2.263956 3.788313 0.000000 20 H 2.261759 1.073804 3.784252 2.833300 0.000000 21 H 2.998258 2.998548 1.861097 3.958064 3.958793 22 O 2.292974 1.413158 2.076444 3.294966 2.060422 23 O 1.411559 2.293229 2.076680 2.060159 3.291883 21 22 23 21 H 0.000000 22 O 2.082881 0.000000 23 O 2.082901 2.330105 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 -2.027868 -0.692710 -0.706741 2 6 0 -1.104485 -1.355018 0.093655 3 6 0 -1.085159 1.354767 0.108305 4 6 0 -2.019690 0.713795 -0.698405 5 1 0 -2.625203 -1.229523 -1.436984 6 1 0 -0.948366 -2.428353 -0.007965 7 1 0 -0.921981 2.429004 0.023948 8 1 0 -2.611340 1.266764 -1.420846 9 6 0 -0.700671 0.759948 1.439389 10 1 0 -1.420855 1.129264 2.199195 11 1 0 0.290965 1.144054 1.752338 12 6 0 -0.706426 -0.780986 1.429071 13 1 0 -1.423403 -1.155102 2.189605 14 1 0 0.284768 -1.176559 1.729380 15 6 0 2.361865 -0.007658 0.359186 16 6 0 0.628579 -0.692664 -1.002894 17 6 0 0.629248 0.707879 -0.989466 18 1 0 3.403771 -0.007264 0.012121 19 1 0 0.361006 -1.403695 -1.760695 20 1 0 0.374446 1.429516 -1.742707 21 1 0 2.219019 -0.017201 1.447372 22 8 0 1.700577 1.163440 -0.188384 23 8 0 1.695025 -1.166569 -0.208787 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9000779 1.0973787 1.0227619 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.3418100584 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\2\at3815optPM6endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000406 0.000135 -0.000226 Ang= 0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.543212841512E-02 A.U. after 15 cycles NFock= 14 Conv=0.22D-08 -V/T= 0.9999 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 -0.000100276 0.000163498 0.000040744 2 6 0.000278614 0.000012220 0.000084377 3 6 0.000503697 -0.000063436 0.000145686 4 6 -0.000174990 -0.000207596 0.000117991 5 1 -0.000011863 -0.000003384 -0.000006453 6 1 0.000003130 0.000002534 0.000003707 7 1 -0.000008658 0.000042313 -0.000000715 8 1 -0.000013488 0.000002683 -0.000008905 9 6 -0.000037004 0.000007426 -0.000054274 10 1 0.000000302 -0.000005898 -0.000004975 11 1 -0.000001223 0.000002860 0.000003380 12 6 -0.000030831 -0.000001481 -0.000018971 13 1 -0.000000738 0.000005035 -0.000006214 14 1 -0.000001783 -0.000003971 0.000004275 15 6 0.000000673 0.000017938 -0.000001231 16 6 -0.000205282 -0.000229488 -0.000114927 17 6 -0.000299490 0.000247783 -0.000276643 18 1 -0.000001522 0.000000722 0.000002288 19 1 0.000030440 0.000013104 0.000021423 20 1 -0.000011252 -0.000011418 0.000064987 21 1 0.000003230 -0.000000945 -0.000001677 22 8 0.000077419 0.000004697 -0.000023712 23 8 0.000000896 0.000004804 0.000029838 ------------------------------------------------------------------- Cartesian Forces: Max 0.000503697 RMS 0.000110838 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000218273 RMS 0.000036596 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.06410 0.00220 0.00373 0.00488 0.00573 Eigenvalues --- 0.00834 0.00860 0.01057 0.01308 0.01397 Eigenvalues --- 0.01561 0.01866 0.01942 0.01951 0.02362 Eigenvalues --- 0.02636 0.02710 0.02812 0.03045 0.03379 Eigenvalues --- 0.03792 0.05184 0.05212 0.05295 0.05684 Eigenvalues --- 0.06198 0.06375 0.06702 0.06958 0.07488 Eigenvalues --- 0.07576 0.08539 0.08932 0.09159 0.10196 Eigenvalues --- 0.10238 0.10463 0.11434 0.13772 0.20094 Eigenvalues --- 0.22222 0.23332 0.23838 0.23970 0.24460 Eigenvalues --- 0.25048 0.25087 0.25140 0.25698 0.26524 Eigenvalues --- 0.26951 0.27615 0.28299 0.30792 0.31892 Eigenvalues --- 0.32831 0.34670 0.35942 0.37244 0.42063 Eigenvalues --- 0.53101 0.54361 0.61642 Eigenvectors required to have negative eigenvalues: R11 R6 D80 D78 D74 1 -0.49538 -0.46523 -0.21309 0.21047 -0.20729 D76 D89 A52 D84 D85 1 0.19943 0.17719 -0.17479 -0.16538 0.15935 RFO step: Lambda0=2.214511353D-06 Lambda=-9.53221767D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00070104 RMS(Int)= 0.00000066 Iteration 2 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62660 -0.00012 0.00000 0.00054 0.00054 2.62714 R2 2.65800 0.00012 0.00000 -0.00041 -0.00041 2.65759 R3 2.05123 0.00000 0.00000 -0.00005 -0.00005 2.05118 R4 2.05863 0.00000 0.00000 0.00006 0.00006 2.05869 R5 2.84797 -0.00001 0.00000 0.00010 0.00010 2.84807 R6 4.07263 0.00016 0.00000 -0.00543 -0.00543 4.06720 R7 4.46737 0.00005 0.00000 -0.00009 -0.00009 4.46728 R8 2.62867 -0.00022 0.00000 0.00017 0.00017 2.62884 R9 2.05948 -0.00005 0.00000 -0.00017 -0.00017 2.05931 R10 2.84931 -0.00003 0.00000 -0.00009 -0.00009 2.84921 R11 4.03657 0.00021 0.00000 0.00057 0.00057 4.03714 R12 4.45682 0.00007 0.00000 0.00289 0.00289 4.45972 R13 2.05081 0.00000 0.00000 0.00002 0.00002 2.05083 R14 4.55136 0.00004 0.00000 0.00438 0.00438 4.55575 R15 2.09782 0.00000 0.00000 0.00001 0.00001 2.09783 R16 2.09480 0.00000 0.00000 0.00001 0.00001 2.09481 R17 2.91203 0.00001 0.00000 -0.00003 -0.00003 2.91200 R18 2.09788 0.00000 0.00000 -0.00002 -0.00002 2.09786 R19 2.09506 0.00000 0.00000 -0.00002 -0.00002 2.09505 R20 2.07528 0.00000 0.00000 -0.00001 -0.00001 2.07527 R21 2.07409 0.00000 0.00000 0.00002 0.00002 2.07411 R22 2.74408 -0.00001 0.00000 0.00000 0.00000 2.74408 R23 2.74521 -0.00004 0.00000 -0.00016 -0.00016 2.74505 R24 2.64676 -0.00013 0.00000 0.00053 0.00053 2.64730 R25 2.02776 -0.00002 0.00000 0.00015 0.00015 2.02791 R26 2.66746 0.00001 0.00000 0.00027 0.00027 2.66773 R27 2.02920 -0.00005 0.00000 -0.00012 -0.00012 2.02907 R28 2.67048 -0.00006 0.00000 -0.00015 -0.00015 2.67034 A1 2.05919 0.00000 0.00000 -0.00019 -0.00019 2.05901 A2 2.11453 0.00000 0.00000 -0.00009 -0.00009 2.11444 A3 2.09638 0.00000 0.00000 0.00030 0.00030 2.09668 A4 2.10711 0.00001 0.00000 -0.00028 -0.00028 2.10683 A5 2.09929 0.00000 0.00000 -0.00032 -0.00032 2.09897 A6 1.66572 -0.00002 0.00000 0.00043 0.00043 1.66615 A7 1.54073 -0.00001 0.00000 0.00041 0.00041 1.54115 A8 2.00434 0.00000 0.00000 -0.00016 -0.00016 2.00418 A9 1.71136 0.00000 0.00000 0.00012 0.00012 1.71148 A10 1.38747 0.00000 0.00000 -0.00006 -0.00006 1.38742 A11 1.69249 0.00001 0.00000 0.00135 0.00135 1.69384 A12 2.14024 -0.00001 0.00000 0.00141 0.00141 2.14165 A13 2.10586 0.00000 0.00000 -0.00007 -0.00007 2.10579 A14 2.09614 0.00002 0.00000 0.00011 0.00011 2.09625 A15 1.67259 -0.00003 0.00000 -0.00090 -0.00090 1.67170 A16 1.54602 0.00000 0.00000 -0.00059 -0.00059 1.54543 A17 2.00314 0.00000 0.00000 -0.00004 -0.00004 2.00311 A18 1.70980 -0.00001 0.00000 0.00087 0.00087 1.71067 A19 1.70072 0.00000 0.00000 0.00006 0.00006 1.70078 A20 2.15023 -0.00003 0.00000 -0.00029 -0.00029 2.14994 A21 2.05795 0.00001 0.00000 -0.00001 -0.00001 2.05794 A22 2.09717 -0.00001 0.00000 0.00018 0.00018 2.09735 A23 2.11477 -0.00001 0.00000 -0.00011 -0.00011 2.11466 A24 1.88342 -0.00001 0.00000 0.00002 0.00002 1.88344 A25 1.91840 0.00001 0.00000 0.00000 0.00000 1.91840 A26 1.96885 0.00001 0.00000 -0.00005 -0.00005 1.96880 A27 1.84610 0.00000 0.00000 -0.00003 -0.00003 1.84608 A28 1.91222 0.00000 0.00000 0.00003 0.00003 1.91225 A29 1.93021 -0.00001 0.00000 0.00002 0.00002 1.93023 A30 1.96904 -0.00001 0.00000 -0.00014 -0.00014 1.96890 A31 1.88399 0.00000 0.00000 0.00003 0.00003 1.88402 A32 1.91799 0.00000 0.00000 0.00003 0.00003 1.91802 A33 1.91220 0.00000 0.00000 0.00007 0.00007 1.91227 A34 1.93012 0.00001 0.00000 0.00003 0.00003 1.93015 A35 1.84585 0.00000 0.00000 -0.00002 -0.00002 1.84583 A36 2.02285 0.00000 0.00000 -0.00003 -0.00003 2.02282 A37 1.88872 0.00001 0.00000 0.00001 0.00001 1.88874 A38 1.88834 0.00001 0.00000 0.00006 0.00006 1.88839 A39 1.89822 0.00000 0.00000 -0.00006 -0.00006 1.89816 A40 1.89754 0.00000 0.00000 0.00004 0.00004 1.89758 A41 1.86179 -0.00003 0.00000 -0.00003 -0.00003 1.86177 A42 1.87845 0.00000 0.00000 0.00023 0.00023 1.87869 A43 1.79068 -0.00001 0.00000 -0.00006 -0.00006 1.79062 A44 2.30432 0.00002 0.00000 -0.00083 -0.00083 2.30349 A45 1.90706 0.00002 0.00000 -0.00022 -0.00022 1.90684 A46 1.94252 -0.00002 0.00000 -0.00053 -0.00053 1.94199 A47 1.88323 0.00000 0.00000 -0.00012 -0.00012 1.88311 A48 1.79210 -0.00001 0.00000 -0.00052 -0.00052 1.79159 A49 2.29852 0.00007 0.00000 0.00008 0.00008 2.29859 A50 1.90514 0.00001 0.00000 -0.00007 -0.00007 1.90507 A51 1.94002 -0.00004 0.00000 -0.00050 -0.00050 1.93952 A52 1.46266 0.00007 0.00000 -0.00105 -0.00105 1.46161 A53 1.87446 0.00002 0.00000 0.00016 0.00016 1.87462 A54 1.87436 -0.00001 0.00000 0.00011 0.00011 1.87448 D1 -2.94997 0.00000 0.00000 -0.00103 -0.00103 -2.95099 D2 0.61186 -0.00002 0.00000 0.00111 0.00111 0.61297 D3 -1.15703 -0.00001 0.00000 -0.00068 -0.00068 -1.15771 D4 -1.61129 0.00000 0.00000 -0.00079 -0.00079 -1.61209 D5 0.01868 0.00000 0.00000 -0.00084 -0.00084 0.01784 D6 -2.70268 -0.00002 0.00000 0.00130 0.00130 -2.70138 D7 1.81162 -0.00001 0.00000 -0.00049 -0.00049 1.81113 D8 1.35735 0.00000 0.00000 -0.00060 -0.00060 1.35675 D9 0.00277 -0.00001 0.00000 -0.00043 -0.00043 0.00234 D10 2.97196 -0.00001 0.00000 -0.00008 -0.00008 2.97188 D11 -2.96774 -0.00001 0.00000 -0.00058 -0.00058 -2.96832 D12 0.00144 -0.00001 0.00000 -0.00023 -0.00023 0.00122 D13 -0.58028 0.00002 0.00000 -0.00136 -0.00136 -0.58165 D14 1.53509 0.00002 0.00000 -0.00134 -0.00134 1.53375 D15 -2.74298 0.00002 0.00000 -0.00133 -0.00133 -2.74431 D16 2.95808 0.00001 0.00000 0.00068 0.00068 2.95876 D17 -1.20972 0.00000 0.00000 0.00070 0.00070 -1.20902 D18 0.79539 0.00000 0.00000 0.00071 0.00071 0.79610 D19 1.17351 0.00000 0.00000 -0.00010 -0.00010 1.17342 D20 -2.99429 0.00000 0.00000 -0.00007 -0.00007 -2.99436 D21 -0.98918 0.00000 0.00000 -0.00006 -0.00006 -0.98925 D22 1.32943 0.00001 0.00000 0.00015 0.00015 1.32958 D23 -2.83838 0.00000 0.00000 0.00017 0.00017 -2.83820 D24 -0.83327 0.00000 0.00000 0.00018 0.00018 -0.83309 D25 1.01653 -0.00001 0.00000 0.00005 0.00005 1.01658 D26 3.02715 0.00001 0.00000 -0.00014 -0.00014 3.02701 D27 -3.13505 -0.00001 0.00000 -0.00012 -0.00012 -3.13517 D28 -1.12443 0.00001 0.00000 -0.00031 -0.00031 -1.12474 D29 -1.10337 0.00000 0.00000 0.00003 0.00003 -1.10334 D30 0.90724 0.00001 0.00000 -0.00015 -0.00015 0.90709 D31 2.95795 -0.00002 0.00000 -0.00001 -0.00001 2.95794 D32 -0.00941 -0.00002 0.00000 -0.00039 -0.00039 -0.00981 D33 -0.61929 0.00002 0.00000 -0.00001 -0.00001 -0.61930 D34 2.69654 0.00003 0.00000 -0.00040 -0.00040 2.69614 D35 1.16282 0.00001 0.00000 -0.00046 -0.00046 1.16236 D36 -1.80454 0.00001 0.00000 -0.00085 -0.00085 -1.80538 D37 1.61863 -0.00001 0.00000 -0.00075 -0.00075 1.61788 D38 -1.34874 -0.00001 0.00000 -0.00113 -0.00113 -1.34987 D39 -1.52236 -0.00002 0.00000 -0.00031 -0.00031 -1.52268 D40 2.75552 -0.00002 0.00000 -0.00030 -0.00030 2.75522 D41 0.59253 -0.00002 0.00000 -0.00029 -0.00029 0.59224 D42 1.20793 0.00002 0.00000 -0.00033 -0.00033 1.20760 D43 -0.79738 0.00002 0.00000 -0.00031 -0.00031 -0.79769 D44 -2.96037 0.00002 0.00000 -0.00031 -0.00031 -2.96067 D45 2.99459 0.00001 0.00000 0.00068 0.00068 2.99527 D46 0.98928 0.00001 0.00000 0.00069 0.00069 0.98997 D47 -1.17371 0.00001 0.00000 0.00070 0.00070 -1.17301 D48 2.83769 -0.00001 0.00000 0.00070 0.00070 2.83839 D49 0.83238 0.00000 0.00000 0.00072 0.00072 0.83310 D50 -1.33061 -0.00001 0.00000 0.00072 0.00072 -1.32988 D51 -1.01698 -0.00002 0.00000 -0.00033 -0.00033 -1.01731 D52 -3.02800 -0.00002 0.00000 0.00003 0.00003 -3.02797 D53 3.13464 -0.00001 0.00000 -0.00023 -0.00023 3.13441 D54 1.12362 -0.00001 0.00000 0.00013 0.00013 1.12375 D55 1.10271 -0.00001 0.00000 -0.00040 -0.00040 1.10231 D56 -0.90831 -0.00001 0.00000 -0.00003 -0.00003 -0.90834 D57 0.73383 -0.00001 0.00000 -0.00089 -0.00089 0.73293 D58 -0.00707 0.00001 0.00000 0.00095 0.00095 -0.00612 D59 -2.10634 0.00001 0.00000 0.00095 0.00095 -2.10539 D60 2.14893 0.00001 0.00000 0.00091 0.00091 2.14984 D61 2.09137 0.00000 0.00000 0.00096 0.00096 2.09233 D62 -0.00790 0.00000 0.00000 0.00096 0.00096 -0.00694 D63 -2.03582 0.00000 0.00000 0.00093 0.00093 -2.03489 D64 -2.16353 0.00000 0.00000 0.00096 0.00096 -2.16257 D65 2.02038 0.00000 0.00000 0.00096 0.00096 2.02134 D66 -0.00753 0.00000 0.00000 0.00092 0.00092 -0.00661 D67 2.08618 -0.00001 0.00000 0.00054 0.00054 2.08672 D68 -1.98591 0.00000 0.00000 0.00047 0.00047 -1.98544 D69 0.05790 -0.00001 0.00000 0.00048 0.00048 0.05838 D70 -2.08456 0.00000 0.00000 -0.00076 -0.00076 -2.08532 D71 1.98824 0.00000 0.00000 -0.00080 -0.00080 1.98744 D72 -0.05602 0.00001 0.00000 -0.00073 -0.00073 -0.05676 D73 0.00006 0.00000 0.00000 0.00020 0.00020 0.00026 D74 -1.81376 0.00004 0.00000 -0.00165 -0.00165 -1.81541 D75 1.93527 -0.00001 0.00000 -0.00050 -0.00050 1.93478 D76 1.79578 -0.00004 0.00000 0.00366 0.00366 1.79944 D77 -0.01804 -0.00001 0.00000 0.00181 0.00181 -0.01623 D78 -2.55219 -0.00005 0.00000 0.00297 0.00297 -2.54923 D79 -1.93206 0.00001 0.00000 0.00026 0.00026 -1.93180 D80 2.53731 0.00004 0.00000 -0.00159 -0.00159 2.53572 D81 0.00315 0.00000 0.00000 -0.00043 -0.00043 0.00272 D82 -1.95629 -0.00001 0.00000 0.00058 0.00058 -1.95571 D83 0.03349 -0.00001 0.00000 0.00073 0.00073 0.03422 D84 2.71828 0.00005 0.00000 -0.00206 -0.00206 2.71622 D85 2.29808 -0.00005 0.00000 0.00064 0.00064 2.29871 D86 -1.45994 0.00001 0.00000 -0.00042 -0.00042 -1.46037 D87 1.95658 0.00001 0.00000 -0.00045 -0.00045 1.95613 D88 -0.03852 0.00001 0.00000 -0.00004 -0.00004 -0.03855 D89 -2.70551 -0.00006 0.00000 0.00068 0.00068 -2.70482 Item Value Threshold Converged? Maximum Force 0.000218 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.003120 0.001800 NO RMS Displacement 0.000701 0.001200 YES Predicted change in Energy= 6.306931D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.032517 0.679169 -0.704122 2 6 0 1.106503 1.351794 0.085051 3 6 0 1.079469 -1.357378 0.125806 4 6 0 2.020043 -0.726944 -0.682338 5 1 0 2.635438 1.207433 -1.435968 6 1 0 0.954924 2.424759 -0.027154 7 1 0 0.913518 -2.431798 0.050886 8 1 0 2.613836 -1.288758 -1.396162 9 6 0 0.690023 -0.748798 1.449149 10 1 0 1.405024 -1.113224 2.216183 11 1 0 -0.304476 -1.126746 1.760527 12 6 0 0.700864 0.791928 1.424253 13 1 0 1.415802 1.170997 2.184239 14 1 0 -0.290286 1.193568 1.716515 15 6 0 -2.363195 0.019861 0.346059 16 6 0 -0.620597 0.686505 -1.013488 17 6 0 -0.626587 -0.714132 -0.987593 18 1 0 -3.403519 0.019929 -0.005710 19 1 0 -0.348614 1.389126 -1.777651 20 1 0 -0.371678 -1.443416 -1.733301 21 1 0 -2.225250 0.038693 1.434765 22 8 0 -1.703540 -1.158438 -0.187867 23 8 0 -1.689715 1.171170 -0.229276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390223 0.000000 3 C 2.396791 2.709613 0.000000 4 C 1.406337 2.396788 1.391123 0.000000 5 H 1.085438 2.161476 3.382075 2.165291 0.000000 6 H 2.160227 1.089413 3.787278 3.390720 2.508140 7 H 3.391211 3.788665 1.089739 2.160681 4.291823 8 H 2.165545 3.382094 2.162262 1.085250 2.496602 9 C 2.911693 2.539036 1.507739 2.512503 3.991914 10 H 3.483476 3.272179 2.129618 2.988124 4.498619 11 H 3.846734 3.307755 2.154253 3.395706 4.930423 12 C 2.513165 1.507135 2.539453 2.912891 3.477943 13 H 2.994138 2.129541 3.277644 3.490638 3.820306 14 H 3.394040 2.153539 3.303621 3.844540 4.300954 15 C 4.567259 3.725719 3.714463 4.563781 5.438040 16 C 2.671100 2.152271 2.892347 3.013383 3.324397 17 C 3.015374 2.902105 2.136363 2.664206 3.812382 18 H 5.520223 4.703445 4.691636 5.516400 6.318607 19 H 2.706712 2.363983 3.633986 3.359762 3.009040 20 H 3.368193 3.647550 2.359980 2.708908 4.019720 21 H 4.807664 3.827080 3.818842 4.805293 5.764837 22 O 4.195407 3.777842 2.807687 3.780974 5.097238 23 O 3.784516 2.819622 3.766698 4.191708 4.490476 6 7 8 9 10 6 H 0.000000 7 H 4.857361 0.000000 8 H 4.291431 2.508300 0.000000 9 C 3.510144 2.199451 3.476839 0.000000 10 H 4.213369 2.582388 3.813276 1.110123 0.000000 11 H 4.170741 2.471749 4.302032 1.108526 1.769236 12 C 2.199379 3.510523 3.992926 1.540965 2.180046 13 H 2.583523 4.217063 4.506102 2.180074 2.284470 14 H 2.471186 4.167343 4.927943 2.192093 2.906034 15 C 4.114941 4.103000 5.433108 3.336133 4.356687 16 C 2.544926 3.634586 3.809155 3.137260 4.215796 17 C 3.643660 2.529968 3.316243 2.769905 3.814563 18 H 4.977920 4.964975 6.313048 4.411875 5.416911 19 H 2.415778 4.419953 4.011572 4.007708 5.028689 20 H 4.430980 2.410798 3.008467 3.426031 4.343284 21 H 4.236039 4.227329 5.761339 3.019795 3.887984 22 O 4.464590 2.920178 4.485164 2.928612 3.929971 23 O 2.933676 4.453840 5.092487 3.488057 4.558085 11 12 13 14 15 11 H 0.000000 12 C 2.192053 0.000000 13 H 2.901467 1.110139 0.000000 14 H 2.320775 1.108652 1.769183 0.000000 15 C 2.748409 3.338720 4.357160 2.748216 0.000000 16 C 3.329109 2.774879 3.821925 2.796272 2.308556 17 C 2.797529 3.138048 4.217295 3.326352 2.309369 18 H 3.746802 4.414378 5.417258 3.746426 1.098187 19 H 4.341689 3.422023 4.342501 3.500121 3.231652 20 H 3.508793 4.014630 5.037594 4.342987 3.229715 21 H 2.270185 3.021526 3.886011 2.270949 1.097572 22 O 2.398880 3.490561 4.558887 3.340044 1.452106 23 O 3.340452 2.931357 3.933102 2.396875 1.452617 16 17 18 19 20 16 C 0.000000 17 C 1.400889 0.000000 18 H 3.033907 3.035505 0.000000 19 H 1.073125 2.263881 3.787733 0.000000 20 H 2.262002 1.073738 3.783914 2.832983 0.000000 21 H 2.998085 2.998381 1.861085 3.957910 3.958411 22 O 2.293083 1.413081 2.076453 3.294438 2.059960 23 O 1.411702 2.293393 2.076646 2.059982 3.291713 21 22 23 21 H 0.000000 22 O 2.082844 0.000000 23 O 2.082866 2.330017 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 -2.026607 -0.694511 -0.705952 2 6 0 -1.101914 -1.354897 0.095019 3 6 0 -1.086027 1.354643 0.106994 4 6 0 -2.019922 0.711794 -0.699113 5 1 0 -2.623657 -1.233004 -1.435151 6 1 0 -0.945434 -2.428368 -0.004963 7 1 0 -0.924036 2.428874 0.021449 8 1 0 -2.612338 1.263537 -1.421879 9 6 0 -0.700868 0.761792 1.438705 10 1 0 -1.421230 1.131440 2.198187 11 1 0 0.290499 1.147102 1.751047 12 6 0 -0.705361 -0.779143 1.430200 13 1 0 -1.422622 -1.153018 2.190570 14 1 0 0.285902 -1.173588 1.731730 15 6 0 2.361004 -0.006074 0.359305 16 6 0 0.628055 -0.694286 -1.001827 17 6 0 0.628257 0.706560 -0.990852 18 1 0 3.403097 -0.005632 0.012811 19 1 0 0.362804 -1.406114 -1.759811 20 1 0 0.374205 1.426810 -1.745578 21 1 0 2.217596 -0.013872 1.447440 22 8 0 1.699323 1.163762 -0.190489 23 8 0 1.695116 -1.166191 -0.207102 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8999396 1.0979249 1.0233260 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.3703115248 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\2\at3815optPM6endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000697 -0.000035 -0.000274 Ang= 0.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.543184120778E-02 A.U. after 14 cycles NFock= 13 Conv=0.37D-08 -V/T= 0.9999 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 0.000074379 -0.000111841 -0.000051643 2 6 -0.000186327 -0.000000793 -0.000050295 3 6 -0.000013204 -0.000007820 0.000005524 4 6 0.000026756 0.000086573 -0.000012469 5 1 0.000000734 -0.000001083 0.000000235 6 1 0.000011310 0.000012998 0.000007214 7 1 -0.000021606 0.000004245 -0.000014009 8 1 -0.000000903 0.000001071 -0.000002467 9 6 0.000002136 0.000004590 -0.000005890 10 1 -0.000003789 -0.000001132 0.000004056 11 1 -0.000001346 0.000000901 -0.000004158 12 6 0.000007457 -0.000000252 0.000016547 13 1 -0.000000296 -0.000000078 0.000000022 14 1 -0.000000140 -0.000001159 0.000000988 15 6 -0.000001712 0.000008392 0.000000474 16 6 0.000127453 0.000098021 0.000100265 17 6 -0.000037621 -0.000092017 -0.000002928 18 1 0.000001002 0.000000038 -0.000002235 19 1 0.000012655 -0.000002248 -0.000018126 20 1 0.000030222 -0.000003434 0.000016813 21 1 -0.000002155 -0.000000497 0.000000485 22 8 0.000009056 0.000001946 -0.000007203 23 8 -0.000034063 0.000003578 0.000018803 ------------------------------------------------------------------- Cartesian Forces: Max 0.000186327 RMS 0.000041234 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000097587 RMS 0.000014101 Search for a saddle point. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.06628 0.00089 0.00277 0.00464 0.00518 Eigenvalues --- 0.00856 0.00884 0.01023 0.01324 0.01411 Eigenvalues --- 0.01694 0.01872 0.01939 0.01982 0.02369 Eigenvalues --- 0.02636 0.02720 0.02814 0.03042 0.03390 Eigenvalues --- 0.03774 0.05174 0.05202 0.05287 0.05683 Eigenvalues --- 0.06196 0.06376 0.06701 0.06955 0.07481 Eigenvalues --- 0.07560 0.08539 0.08928 0.09157 0.10193 Eigenvalues --- 0.10237 0.10463 0.11433 0.13771 0.20090 Eigenvalues --- 0.22217 0.23325 0.23838 0.23970 0.24456 Eigenvalues --- 0.25048 0.25087 0.25140 0.25699 0.26523 Eigenvalues --- 0.26951 0.27614 0.28298 0.30791 0.31850 Eigenvalues --- 0.32831 0.34668 0.35900 0.37242 0.42050 Eigenvalues --- 0.53101 0.54309 0.61651 Eigenvectors required to have negative eigenvalues: R6 R11 D78 D76 D80 1 -0.50851 -0.44973 0.22644 0.22161 -0.20789 D74 D84 A52 D89 D85 1 -0.19853 -0.17902 -0.16992 0.16844 0.14606 RFO step: Lambda0=1.400168087D-07 Lambda=-3.08546210D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00294158 RMS(Int)= 0.00001061 Iteration 2 RMS(Cart)= 0.00000888 RMS(Int)= 0.00000662 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000662 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62714 0.00010 0.00000 0.00109 0.00109 2.62823 R2 2.65759 -0.00006 0.00000 -0.00029 -0.00028 2.65731 R3 2.05118 0.00000 0.00000 -0.00019 -0.00019 2.05099 R4 2.05869 0.00001 0.00000 0.00037 0.00037 2.05906 R5 2.84807 0.00001 0.00000 0.00065 0.00065 2.84872 R6 4.06720 -0.00008 0.00000 -0.01819 -0.01819 4.04901 R7 4.46728 -0.00003 0.00000 -0.00553 -0.00553 4.46175 R8 2.62884 0.00004 0.00000 -0.00099 -0.00099 2.62785 R9 2.05931 0.00001 0.00000 -0.00041 -0.00041 2.05889 R10 2.84921 0.00000 0.00000 -0.00071 -0.00070 2.84851 R11 4.03714 -0.00002 0.00000 0.01890 0.01889 4.05603 R12 4.45972 -0.00001 0.00000 0.00244 0.00244 4.46215 R13 2.05083 0.00000 0.00000 0.00024 0.00024 2.05106 R14 4.55575 -0.00001 0.00000 0.00324 0.00325 4.55899 R15 2.09783 0.00000 0.00000 0.00003 0.00003 2.09786 R16 2.09481 0.00000 0.00000 0.00014 0.00014 2.09495 R17 2.91200 0.00000 0.00000 0.00002 0.00002 2.91202 R18 2.09786 0.00000 0.00000 -0.00001 -0.00001 2.09785 R19 2.09505 0.00000 0.00000 -0.00015 -0.00015 2.09490 R20 2.07527 0.00000 0.00000 0.00001 0.00001 2.07528 R21 2.07411 0.00000 0.00000 -0.00001 -0.00001 2.07410 R22 2.74408 0.00002 0.00000 0.00057 0.00057 2.74465 R23 2.74505 0.00000 0.00000 -0.00057 -0.00058 2.74447 R24 2.64730 0.00006 0.00000 0.00001 0.00001 2.64731 R25 2.02791 0.00002 0.00000 0.00068 0.00068 2.02859 R26 2.66773 0.00003 0.00000 0.00159 0.00160 2.66933 R27 2.02907 0.00001 0.00000 -0.00066 -0.00066 2.02841 R28 2.67034 -0.00001 0.00000 -0.00160 -0.00160 2.66874 A1 2.05901 -0.00001 0.00000 -0.00056 -0.00056 2.05845 A2 2.11444 0.00000 0.00000 0.00002 0.00002 2.11446 A3 2.09668 0.00000 0.00000 0.00042 0.00041 2.09709 A4 2.10683 0.00000 0.00000 -0.00057 -0.00058 2.10626 A5 2.09897 -0.00001 0.00000 -0.00160 -0.00162 2.09734 A6 1.66615 0.00001 0.00000 0.00354 0.00354 1.66969 A7 1.54115 0.00000 0.00000 0.00258 0.00259 1.54373 A8 2.00418 0.00000 0.00000 -0.00063 -0.00063 2.00354 A9 1.71148 0.00000 0.00000 -0.00061 -0.00061 1.71087 A10 1.38742 0.00000 0.00000 -0.00090 -0.00090 1.38651 A11 1.69384 0.00000 0.00000 0.00394 0.00395 1.69779 A12 2.14165 0.00001 0.00000 0.00491 0.00491 2.14656 A13 2.10579 0.00000 0.00000 0.00072 0.00072 2.10651 A14 2.09625 0.00000 0.00000 0.00167 0.00165 2.09790 A15 1.67170 0.00001 0.00000 -0.00305 -0.00305 1.66865 A16 1.54543 0.00000 0.00000 -0.00222 -0.00222 1.54321 A17 2.00311 0.00000 0.00000 0.00074 0.00073 2.00384 A18 1.71067 0.00000 0.00000 0.00046 0.00045 1.71112 A19 1.70078 -0.00001 0.00000 -0.00491 -0.00490 1.69589 A20 2.14994 0.00000 0.00000 -0.00553 -0.00553 2.14441 A21 2.05794 0.00001 0.00000 0.00072 0.00073 2.05867 A22 2.09735 -0.00001 0.00000 -0.00039 -0.00040 2.09695 A23 2.11466 0.00000 0.00000 -0.00023 -0.00024 2.11442 A24 1.88344 0.00000 0.00000 0.00026 0.00026 1.88370 A25 1.91840 0.00000 0.00000 -0.00015 -0.00015 1.91825 A26 1.96880 0.00001 0.00000 0.00012 0.00012 1.96891 A27 1.84608 0.00000 0.00000 -0.00012 -0.00012 1.84595 A28 1.91225 0.00000 0.00000 -0.00010 -0.00010 1.91215 A29 1.93023 0.00000 0.00000 -0.00002 -0.00002 1.93021 A30 1.96890 0.00000 0.00000 -0.00004 -0.00005 1.96885 A31 1.88402 0.00000 0.00000 -0.00039 -0.00039 1.88363 A32 1.91802 0.00000 0.00000 0.00028 0.00028 1.91830 A33 1.91227 0.00000 0.00000 -0.00008 -0.00008 1.91219 A34 1.93015 0.00000 0.00000 0.00006 0.00006 1.93021 A35 1.84583 0.00000 0.00000 0.00018 0.00018 1.84601 A36 2.02282 0.00000 0.00000 0.00001 0.00001 2.02283 A37 1.88874 -0.00001 0.00000 -0.00021 -0.00020 1.88853 A38 1.88839 0.00000 0.00000 0.00021 0.00021 1.88860 A39 1.89816 0.00000 0.00000 -0.00036 -0.00036 1.89780 A40 1.89758 0.00000 0.00000 0.00033 0.00033 1.89791 A41 1.86177 0.00001 0.00000 0.00002 0.00002 1.86179 A42 1.87869 0.00000 0.00000 0.00264 0.00263 1.88132 A43 1.79062 0.00001 0.00000 0.00100 0.00100 1.79163 A44 2.30349 -0.00003 0.00000 -0.00265 -0.00267 2.30082 A45 1.90684 -0.00001 0.00000 -0.00112 -0.00112 1.90572 A46 1.94199 0.00002 0.00000 -0.00155 -0.00157 1.94042 A47 1.88311 -0.00001 0.00000 -0.00264 -0.00264 1.88047 A48 1.79159 0.00001 0.00000 0.00027 0.00028 1.79186 A49 2.29859 0.00000 0.00000 0.00318 0.00314 2.30173 A50 1.90507 0.00000 0.00000 0.00113 0.00113 1.90620 A51 1.93952 0.00001 0.00000 0.00179 0.00176 1.94128 A52 1.46161 -0.00001 0.00000 0.00777 0.00777 1.46938 A53 1.87462 0.00001 0.00000 -0.00011 -0.00010 1.87452 A54 1.87448 -0.00001 0.00000 0.00011 0.00012 1.87459 D1 -2.95099 -0.00001 0.00000 -0.00421 -0.00421 -2.95521 D2 0.61297 0.00000 0.00000 0.00363 0.00363 0.61660 D3 -1.15771 0.00000 0.00000 -0.00284 -0.00284 -1.16055 D4 -1.61209 -0.00001 0.00000 -0.00358 -0.00358 -1.61567 D5 0.01784 -0.00001 0.00000 -0.00502 -0.00502 0.01282 D6 -2.70138 0.00000 0.00000 0.00283 0.00283 -2.69855 D7 1.81113 0.00000 0.00000 -0.00364 -0.00364 1.80748 D8 1.35675 -0.00001 0.00000 -0.00439 -0.00439 1.35236 D9 0.00234 0.00000 0.00000 -0.00285 -0.00285 -0.00051 D10 2.97188 0.00000 0.00000 -0.00226 -0.00225 2.96962 D11 -2.96832 -0.00001 0.00000 -0.00201 -0.00201 -2.97033 D12 0.00122 -0.00001 0.00000 -0.00142 -0.00142 -0.00020 D13 -0.58165 0.00000 0.00000 -0.00618 -0.00618 -0.58783 D14 1.53375 0.00000 0.00000 -0.00658 -0.00658 1.52718 D15 -2.74431 0.00000 0.00000 -0.00643 -0.00643 -2.75074 D16 2.95876 0.00001 0.00000 0.00120 0.00120 2.95996 D17 -1.20902 0.00001 0.00000 0.00080 0.00080 -1.20822 D18 0.79610 0.00001 0.00000 0.00095 0.00095 0.79704 D19 1.17342 0.00001 0.00000 0.00005 0.00005 1.17347 D20 -2.99436 0.00001 0.00000 -0.00034 -0.00035 -2.99471 D21 -0.98925 0.00001 0.00000 -0.00020 -0.00020 -0.98945 D22 1.32958 0.00000 0.00000 0.00032 0.00033 1.32991 D23 -2.83820 0.00000 0.00000 -0.00007 -0.00007 -2.83827 D24 -0.83309 0.00000 0.00000 0.00007 0.00008 -0.83301 D25 1.01658 -0.00001 0.00000 0.00083 0.00084 1.01742 D26 3.02701 -0.00001 0.00000 0.00109 0.00109 3.02810 D27 -3.13517 0.00000 0.00000 0.00093 0.00093 -3.13424 D28 -1.12474 0.00000 0.00000 0.00118 0.00118 -1.12356 D29 -1.10334 0.00000 0.00000 0.00102 0.00102 -1.10232 D30 0.90709 0.00000 0.00000 0.00127 0.00127 0.90836 D31 2.95794 0.00000 0.00000 -0.00441 -0.00441 2.95353 D32 -0.00981 0.00000 0.00000 -0.00500 -0.00500 -0.01480 D33 -0.61930 0.00000 0.00000 0.00407 0.00408 -0.61523 D34 2.69614 0.00000 0.00000 0.00349 0.00349 2.69963 D35 1.16236 0.00000 0.00000 -0.00320 -0.00320 1.15916 D36 -1.80538 0.00000 0.00000 -0.00379 -0.00378 -1.80917 D37 1.61788 0.00000 0.00000 -0.00362 -0.00363 1.61425 D38 -1.34987 0.00000 0.00000 -0.00421 -0.00421 -1.35408 D39 -1.52268 0.00000 0.00000 -0.00677 -0.00677 -1.52945 D40 2.75522 0.00000 0.00000 -0.00669 -0.00670 2.74852 D41 0.59224 0.00000 0.00000 -0.00664 -0.00664 0.58559 D42 1.20760 0.00000 0.00000 0.00122 0.00122 1.20882 D43 -0.79769 0.00001 0.00000 0.00129 0.00130 -0.79639 D44 -2.96067 0.00001 0.00000 0.00135 0.00135 -2.95932 D45 2.99527 0.00000 0.00000 -0.00056 -0.00055 2.99471 D46 0.98997 0.00000 0.00000 -0.00048 -0.00048 0.98950 D47 -1.17301 0.00000 0.00000 -0.00042 -0.00042 -1.17343 D48 2.83839 0.00000 0.00000 -0.00028 -0.00029 2.83810 D49 0.83310 0.00000 0.00000 -0.00021 -0.00021 0.83289 D50 -1.32988 0.00000 0.00000 -0.00015 -0.00016 -1.33004 D51 -1.01731 0.00000 0.00000 0.00126 0.00125 -1.01606 D52 -3.02797 0.00000 0.00000 0.00092 0.00091 -3.02706 D53 3.13441 0.00000 0.00000 0.00112 0.00111 3.13552 D54 1.12375 0.00000 0.00000 0.00078 0.00077 1.12453 D55 1.10231 0.00000 0.00000 0.00135 0.00134 1.10366 D56 -0.90834 0.00001 0.00000 0.00100 0.00101 -0.90733 D57 0.73293 0.00001 0.00000 0.00201 0.00199 0.73492 D58 -0.00612 0.00000 0.00000 0.00740 0.00740 0.00128 D59 -2.10539 0.00000 0.00000 0.00798 0.00798 -2.09741 D60 2.14984 0.00000 0.00000 0.00777 0.00778 2.15762 D61 2.09233 0.00001 0.00000 0.00774 0.00774 2.10008 D62 -0.00694 0.00000 0.00000 0.00833 0.00833 0.00139 D63 -2.03489 0.00000 0.00000 0.00812 0.00812 -2.02677 D64 -2.16257 0.00000 0.00000 0.00753 0.00753 -2.15504 D65 2.02134 0.00000 0.00000 0.00811 0.00811 2.02946 D66 -0.00661 0.00000 0.00000 0.00790 0.00790 0.00130 D67 2.08672 0.00000 0.00000 -0.00134 -0.00134 2.08538 D68 -1.98544 0.00000 0.00000 -0.00170 -0.00170 -1.98713 D69 0.05838 0.00000 0.00000 -0.00149 -0.00149 0.05689 D70 -2.08532 0.00000 0.00000 -0.00039 -0.00039 -2.08572 D71 1.98744 0.00000 0.00000 -0.00076 -0.00076 1.98668 D72 -0.05676 0.00000 0.00000 -0.00052 -0.00052 -0.05728 D73 0.00026 0.00000 0.00000 -0.00098 -0.00098 -0.00073 D74 -1.81541 0.00001 0.00000 0.01103 0.01105 -1.80437 D75 1.93478 0.00000 0.00000 -0.00143 -0.00143 1.93335 D76 1.79944 0.00001 0.00000 0.00839 0.00838 1.80782 D77 -0.01623 0.00002 0.00000 0.02041 0.02040 0.00417 D78 -2.54923 0.00001 0.00000 0.00794 0.00793 -2.54130 D79 -1.93180 -0.00001 0.00000 -0.00292 -0.00292 -1.93471 D80 2.53572 0.00000 0.00000 0.00910 0.00911 2.54483 D81 0.00272 -0.00001 0.00000 -0.00337 -0.00336 -0.00064 D82 -1.95571 0.00000 0.00000 -0.00065 -0.00064 -1.95635 D83 0.03422 0.00001 0.00000 0.00238 0.00238 0.03659 D84 2.71622 -0.00002 0.00000 -0.00687 -0.00687 2.70936 D85 2.29871 -0.00001 0.00000 -0.01075 -0.01076 2.28795 D86 -1.46037 -0.00001 0.00000 0.00174 0.00175 -1.45862 D87 1.95613 0.00000 0.00000 0.00058 0.00058 1.95671 D88 -0.03855 0.00001 0.00000 0.00298 0.00298 -0.03557 D89 -2.70482 0.00000 0.00000 -0.00732 -0.00732 -2.71214 Item Value Threshold Converged? Maximum Force 0.000098 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.011925 0.001800 NO RMS Displacement 0.002943 0.001200 NO Predicted change in Energy=-1.473441D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.030746 0.678612 -0.705296 2 6 0 1.101099 1.349265 0.082300 3 6 0 1.085620 -1.359993 0.128477 4 6 0 2.022376 -0.727348 -0.681470 5 1 0 2.632235 1.207913 -1.437420 6 1 0 0.949253 2.422479 -0.029041 7 1 0 0.919829 -2.434147 0.052573 8 1 0 2.617297 -1.288166 -1.395327 9 6 0 0.690824 -0.750816 1.449534 10 1 0 1.402974 -1.114077 2.219792 11 1 0 -0.304668 -1.129331 1.757299 12 6 0 0.700576 0.789911 1.423640 13 1 0 1.418474 1.169822 2.180401 14 1 0 -0.289563 1.191131 1.719580 15 6 0 -2.364084 0.023125 0.345749 16 6 0 -0.618734 0.688719 -1.011674 17 6 0 -0.628932 -0.711944 -0.988303 18 1 0 -3.404132 0.024311 -0.006844 19 1 0 -0.350897 1.389973 -1.779056 20 1 0 -0.368613 -1.442890 -1.729999 21 1 0 -2.226978 0.040473 1.434579 22 8 0 -1.705113 -1.155681 -0.188718 23 8 0 -1.689080 1.173961 -0.227970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390801 0.000000 3 C 2.396738 2.709696 0.000000 4 C 1.406187 2.396751 1.390600 0.000000 5 H 1.085336 2.161922 3.382040 2.165323 0.000000 6 H 2.160560 1.089607 3.788206 3.390968 2.508212 7 H 3.390836 3.787868 1.089520 2.160461 4.291505 8 H 2.165271 3.382052 2.161752 1.085375 2.496479 9 C 2.912378 2.539290 1.507366 2.512919 3.992518 10 H 3.487688 3.275370 2.129504 2.991745 4.503101 11 H 3.845411 3.305335 2.153873 3.394749 4.928929 12 C 2.512789 1.507478 2.539251 2.912168 3.477312 13 H 2.990553 2.129543 3.274317 3.486296 3.816189 14 H 3.395075 2.153981 3.306202 3.845864 4.301609 15 C 4.566058 3.719616 3.722993 4.567211 5.435680 16 C 2.667155 2.142645 2.898618 3.014920 3.319582 17 C 3.014569 2.896166 2.146359 2.669048 3.810875 18 H 5.518500 4.696866 4.700264 5.519701 6.315472 19 H 2.707622 2.361058 3.642056 3.364545 3.008145 20 H 3.362694 3.638765 2.361270 2.707072 4.014654 21 H 4.807754 3.823309 3.826292 4.808765 5.763961 22 O 4.193821 3.771344 2.816123 3.784237 5.094941 23 O 3.782897 2.812845 3.774511 4.194704 4.487503 6 7 8 9 10 6 H 0.000000 7 H 4.857400 0.000000 8 H 4.291619 2.508203 0.000000 9 C 3.510380 2.199442 3.477539 0.000000 10 H 4.215488 2.583187 3.817587 1.110142 0.000000 11 H 4.168775 2.471443 4.301413 1.108601 1.769230 12 C 2.199410 3.510334 3.992343 1.540975 2.179997 13 H 2.582818 4.214842 4.501634 2.180021 2.284291 14 H 2.471550 4.169434 4.929441 2.192086 2.903252 15 C 4.107989 4.111960 5.437369 3.339130 4.358439 16 C 2.535760 3.640341 3.811451 3.137634 4.216604 17 C 3.638057 2.539305 3.322003 2.772421 3.818669 18 H 4.970278 4.974352 6.317284 4.414807 5.418681 19 H 2.412263 4.426454 4.016198 4.011477 5.033598 20 H 4.423924 2.412516 3.008588 3.422104 4.341369 21 H 4.231380 4.235101 5.765470 3.023232 3.889229 22 O 4.458070 2.929679 4.489620 2.930580 3.932285 23 O 2.925606 4.461339 5.096044 3.490376 4.559326 11 12 13 14 15 11 H 0.000000 12 C 2.192106 0.000000 13 H 2.904193 1.110134 0.000000 14 H 2.320817 1.108572 1.769237 0.000000 15 C 2.749877 3.337956 4.357592 2.748688 0.000000 16 C 3.327334 2.771565 3.817200 2.796519 2.309082 17 C 2.796014 3.136978 4.215875 3.327085 2.308847 18 H 3.748302 4.413734 5.417911 3.747339 1.098190 19 H 4.342215 3.423877 4.342399 3.504819 3.230479 20 H 3.501950 4.009240 5.031021 4.340957 3.231073 21 H 2.273294 3.021977 3.888573 2.271302 1.097565 22 O 2.397692 3.488892 4.558233 3.339598 1.452405 23 O 3.341114 2.930148 3.931559 2.398311 1.452311 16 17 18 19 20 16 C 0.000000 17 C 1.400894 0.000000 18 H 3.034726 3.034315 0.000000 19 H 1.073485 2.262884 3.785236 0.000000 20 H 2.263252 1.073387 3.786332 2.833343 0.000000 21 H 2.998470 2.998373 1.861089 3.958317 3.958338 22 O 2.293313 1.412234 2.076565 3.292936 2.060162 23 O 1.412547 2.293176 2.076534 2.059918 3.293574 21 22 23 21 H 0.000000 22 O 2.082840 0.000000 23 O 2.082834 2.330028 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 -2.022645 -0.706056 -0.701276 2 6 0 -1.092104 -1.354848 0.103390 3 6 0 -1.096704 1.354839 0.098535 4 6 0 -2.024694 0.700127 -0.703932 5 1 0 -2.616531 -1.253492 -1.426236 6 1 0 -0.931841 -2.428812 0.013059 7 1 0 -0.938403 2.428574 0.003202 8 1 0 -2.620090 1.242979 -1.431155 9 6 0 -0.704140 0.773583 1.432772 10 1 0 -1.422818 1.145985 2.192531 11 1 0 0.286983 1.165199 1.738235 12 6 0 -0.702476 -0.767388 1.435895 13 1 0 -1.421389 -1.138302 2.196147 14 1 0 0.289066 -1.155610 1.744215 15 6 0 2.361896 0.001686 0.358815 16 6 0 0.628353 -0.702272 -0.994378 17 6 0 0.628174 0.698619 -0.997380 18 1 0 3.403694 0.001578 0.011425 19 1 0 0.369543 -1.419815 -1.749705 20 1 0 0.366261 1.413523 -1.754000 21 1 0 2.219418 0.003820 1.447091 22 8 0 1.697019 1.165301 -0.201024 23 8 0 1.698248 -1.164722 -0.196408 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9002448 1.0975988 1.0229440 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.3558068243 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\2\at3815optPM6endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.004192 -0.000009 -0.001452 Ang= 0.51 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.543283584824E-02 A.U. after 15 cycles NFock= 14 Conv=0.52D-08 -V/T= 0.9999 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 -0.000018641 0.000126619 0.000004602 2 6 0.000000462 -0.000011471 -0.000013029 3 6 -0.000040749 0.000041040 0.000007836 4 6 -0.000023060 -0.000125984 0.000002602 5 1 0.000005202 0.000001971 0.000000713 6 1 -0.000004393 0.000001384 -0.000008080 7 1 0.000004630 -0.000006710 0.000000654 8 1 0.000002974 -0.000002065 -0.000001718 9 6 0.000024079 -0.000005462 0.000021532 10 1 -0.000006408 -0.000004904 0.000007197 11 1 -0.000002040 0.000004768 -0.000007376 12 6 0.000009898 -0.000009405 0.000011265 13 1 -0.000005318 0.000003514 0.000005847 14 1 -0.000000460 -0.000002401 -0.000002249 15 6 0.000013034 0.000008354 0.000014339 16 6 -0.000032153 -0.000029123 0.000005593 17 6 0.000041626 0.000011162 -0.000041320 18 1 0.000000240 -0.000000201 -0.000000592 19 1 0.000019041 -0.000008013 -0.000008267 20 1 -0.000027957 0.000011699 -0.000002193 21 1 -0.000000872 -0.000000211 0.000001385 22 8 0.000034979 -0.000007249 -0.000007359 23 8 0.000005886 0.000002689 0.000008618 ------------------------------------------------------------------- Cartesian Forces: Max 0.000126619 RMS 0.000026149 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000096075 RMS 0.000011204 Search for a saddle point. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.04933 0.00103 0.00278 0.00465 0.00496 Eigenvalues --- 0.00855 0.00867 0.01001 0.01287 0.01377 Eigenvalues --- 0.01528 0.01864 0.01931 0.01954 0.02333 Eigenvalues --- 0.02636 0.02690 0.02816 0.03037 0.03331 Eigenvalues --- 0.03755 0.05168 0.05205 0.05289 0.05683 Eigenvalues --- 0.06194 0.06376 0.06699 0.06946 0.07444 Eigenvalues --- 0.07542 0.08539 0.08928 0.09156 0.10195 Eigenvalues --- 0.10241 0.10463 0.11433 0.13771 0.20097 Eigenvalues --- 0.22231 0.23323 0.23838 0.23970 0.24465 Eigenvalues --- 0.25048 0.25087 0.25140 0.25701 0.26524 Eigenvalues --- 0.26952 0.27613 0.28298 0.30798 0.31841 Eigenvalues --- 0.32831 0.34667 0.36030 0.37251 0.42091 Eigenvalues --- 0.53103 0.54297 0.61858 Eigenvectors required to have negative eigenvalues: R6 R11 D78 D76 D80 1 -0.50796 -0.45580 0.22601 0.22260 -0.20880 D74 D84 D89 A52 D85 1 -0.20178 -0.17685 0.16638 -0.16485 0.14934 RFO step: Lambda0=2.869929745D-10 Lambda=-3.55773896D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00072668 RMS(Int)= 0.00000041 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62823 -0.00003 0.00000 -0.00024 -0.00024 2.62799 R2 2.65731 0.00010 0.00000 0.00029 0.00029 2.65760 R3 2.05099 0.00000 0.00000 0.00002 0.00002 2.05101 R4 2.05906 0.00000 0.00000 -0.00005 -0.00005 2.05901 R5 2.84872 0.00002 0.00000 -0.00008 -0.00008 2.84864 R6 4.04901 -0.00001 0.00000 0.00341 0.00341 4.05242 R7 4.46175 0.00000 0.00000 0.00071 0.00071 4.46246 R8 2.62785 -0.00002 0.00000 0.00011 0.00011 2.62797 R9 2.05889 0.00000 0.00000 0.00010 0.00010 2.05900 R10 2.84851 0.00001 0.00000 0.00011 0.00011 2.84862 R11 4.05603 -0.00002 0.00000 -0.00324 -0.00324 4.05279 R12 4.46215 0.00001 0.00000 0.00049 0.00049 4.46265 R13 2.05106 0.00000 0.00000 -0.00005 -0.00005 2.05101 R14 4.55899 0.00001 0.00000 0.00013 0.00013 4.55913 R15 2.09786 0.00000 0.00000 -0.00003 -0.00003 2.09784 R16 2.09495 0.00000 0.00000 -0.00001 -0.00001 2.09494 R17 2.91202 0.00000 0.00000 -0.00002 -0.00002 2.91200 R18 2.09785 0.00000 0.00000 -0.00001 -0.00001 2.09784 R19 2.09490 0.00000 0.00000 0.00004 0.00004 2.09494 R20 2.07528 0.00000 0.00000 0.00000 0.00000 2.07528 R21 2.07410 0.00000 0.00000 0.00000 0.00000 2.07410 R22 2.74465 0.00001 0.00000 -0.00005 -0.00005 2.74460 R23 2.74447 -0.00001 0.00000 0.00011 0.00011 2.74458 R24 2.64731 -0.00002 0.00000 -0.00006 -0.00006 2.64725 R25 2.02859 0.00001 0.00000 -0.00010 -0.00010 2.02849 R26 2.66933 0.00000 0.00000 -0.00031 -0.00031 2.66902 R27 2.02841 -0.00002 0.00000 0.00006 0.00006 2.02846 R28 2.66874 -0.00003 0.00000 0.00024 0.00024 2.66898 A1 2.05845 -0.00002 0.00000 0.00003 0.00003 2.05848 A2 2.11446 0.00001 0.00000 0.00009 0.00009 2.11455 A3 2.09709 0.00001 0.00000 -0.00010 -0.00010 2.09699 A4 2.10626 -0.00001 0.00000 0.00010 0.00010 2.10636 A5 2.09734 0.00001 0.00000 0.00030 0.00030 2.09764 A6 1.66969 0.00000 0.00000 -0.00068 -0.00068 1.66902 A7 1.54373 -0.00001 0.00000 -0.00045 -0.00045 1.54328 A8 2.00354 0.00000 0.00000 0.00014 0.00014 2.00368 A9 1.71087 0.00000 0.00000 0.00002 0.00002 1.71089 A10 1.38651 0.00000 0.00000 0.00000 0.00000 1.38652 A11 1.69779 0.00000 0.00000 -0.00063 -0.00063 1.69716 A12 2.14656 0.00000 0.00000 -0.00079 -0.00079 2.14577 A13 2.10651 -0.00001 0.00000 -0.00014 -0.00014 2.10637 A14 2.09790 0.00001 0.00000 -0.00022 -0.00022 2.09768 A15 1.66865 0.00000 0.00000 0.00029 0.00029 1.66894 A16 1.54321 -0.00001 0.00000 0.00002 0.00002 1.54323 A17 2.00384 0.00000 0.00000 -0.00012 -0.00012 2.00372 A18 1.71112 0.00000 0.00000 -0.00033 -0.00033 1.71079 A19 1.69589 0.00001 0.00000 0.00123 0.00123 1.69712 A20 2.14441 0.00000 0.00000 0.00129 0.00129 2.14570 A21 2.05867 -0.00001 0.00000 -0.00017 -0.00017 2.05850 A22 2.09695 0.00000 0.00000 0.00002 0.00002 2.09697 A23 2.11442 0.00000 0.00000 0.00012 0.00012 2.11455 A24 1.88370 0.00001 0.00000 0.00007 0.00007 1.88378 A25 1.91825 0.00000 0.00000 -0.00007 -0.00007 1.91818 A26 1.96891 0.00000 0.00000 -0.00005 -0.00005 1.96886 A27 1.84595 0.00000 0.00000 -0.00001 -0.00001 1.84594 A28 1.91215 0.00000 0.00000 0.00014 0.00014 1.91229 A29 1.93021 0.00000 0.00000 -0.00007 -0.00007 1.93014 A30 1.96885 0.00000 0.00000 0.00002 0.00002 1.96887 A31 1.88363 0.00000 0.00000 0.00012 0.00012 1.88375 A32 1.91830 0.00000 0.00000 -0.00010 -0.00010 1.91819 A33 1.91219 0.00000 0.00000 0.00009 0.00009 1.91228 A34 1.93021 -0.00001 0.00000 -0.00006 -0.00006 1.93015 A35 1.84601 0.00000 0.00000 -0.00007 -0.00007 1.84594 A36 2.02283 0.00000 0.00000 0.00000 0.00000 2.02283 A37 1.88853 0.00000 0.00000 0.00001 0.00001 1.88854 A38 1.88860 0.00000 0.00000 -0.00006 -0.00006 1.88854 A39 1.89780 0.00000 0.00000 0.00006 0.00006 1.89787 A40 1.89791 0.00000 0.00000 -0.00003 -0.00003 1.89788 A41 1.86179 0.00000 0.00000 0.00001 0.00001 1.86180 A42 1.88132 0.00001 0.00000 -0.00038 -0.00038 1.88094 A43 1.79163 -0.00002 0.00000 -0.00044 -0.00044 1.79118 A44 2.30082 -0.00001 0.00000 0.00032 0.00031 2.30113 A45 1.90572 0.00001 0.00000 0.00026 0.00026 1.90598 A46 1.94042 0.00001 0.00000 0.00061 0.00061 1.94102 A47 1.88047 0.00000 0.00000 0.00036 0.00036 1.88083 A48 1.79186 -0.00003 0.00000 -0.00073 -0.00073 1.79113 A49 2.30173 0.00000 0.00000 -0.00049 -0.00049 2.30124 A50 1.90620 0.00000 0.00000 -0.00020 -0.00020 1.90600 A51 1.94128 0.00000 0.00000 -0.00025 -0.00025 1.94103 A52 1.46938 -0.00001 0.00000 -0.00187 -0.00187 1.46751 A53 1.87452 0.00000 0.00000 0.00000 0.00000 1.87452 A54 1.87459 -0.00001 0.00000 -0.00008 -0.00008 1.87451 D1 -2.95521 0.00001 0.00000 0.00092 0.00092 -2.95429 D2 0.61660 0.00000 0.00000 -0.00054 -0.00054 0.61605 D3 -1.16055 0.00000 0.00000 0.00054 0.00054 -1.16000 D4 -1.61567 0.00000 0.00000 0.00063 0.00063 -1.61504 D5 0.01282 0.00000 0.00000 0.00104 0.00104 0.01386 D6 -2.69855 0.00000 0.00000 -0.00043 -0.00043 -2.69899 D7 1.80748 0.00000 0.00000 0.00066 0.00066 1.80814 D8 1.35236 0.00000 0.00000 0.00074 0.00074 1.35311 D9 -0.00051 0.00000 0.00000 0.00045 0.00045 -0.00006 D10 2.96962 0.00000 0.00000 0.00028 0.00028 2.96991 D11 -2.97033 0.00000 0.00000 0.00032 0.00032 -2.97002 D12 -0.00020 0.00000 0.00000 0.00015 0.00015 -0.00005 D13 -0.58783 -0.00001 0.00000 0.00096 0.00096 -0.58686 D14 1.52718 0.00000 0.00000 0.00117 0.00117 1.52835 D15 -2.75074 0.00000 0.00000 0.00111 0.00111 -2.74963 D16 2.95996 -0.00001 0.00000 -0.00041 -0.00041 2.95955 D17 -1.20822 0.00000 0.00000 -0.00020 -0.00020 -1.20842 D18 0.79704 0.00000 0.00000 -0.00026 -0.00026 0.79678 D19 1.17347 -0.00001 0.00000 -0.00015 -0.00015 1.17332 D20 -2.99471 0.00000 0.00000 0.00006 0.00006 -2.99465 D21 -0.98945 0.00000 0.00000 -0.00001 -0.00001 -0.98945 D22 1.32991 -0.00001 0.00000 -0.00011 -0.00011 1.32980 D23 -2.83827 0.00000 0.00000 0.00010 0.00010 -2.83817 D24 -0.83301 0.00000 0.00000 0.00004 0.00004 -0.83297 D25 1.01742 0.00001 0.00000 -0.00053 -0.00053 1.01688 D26 3.02810 0.00001 0.00000 -0.00059 -0.00059 3.02751 D27 -3.13424 0.00000 0.00000 -0.00058 -0.00058 -3.13482 D28 -1.12356 0.00000 0.00000 -0.00064 -0.00064 -1.12420 D29 -1.10232 0.00000 0.00000 -0.00057 -0.00057 -1.10290 D30 0.90836 0.00000 0.00000 -0.00063 -0.00063 0.90773 D31 2.95353 0.00000 0.00000 0.00061 0.00061 2.95414 D32 -0.01480 0.00000 0.00000 0.00079 0.00079 -0.01401 D33 -0.61523 0.00000 0.00000 -0.00072 -0.00072 -0.61595 D34 2.69963 0.00000 0.00000 -0.00054 -0.00054 2.69909 D35 1.15916 0.00000 0.00000 0.00086 0.00086 1.16002 D36 -1.80917 0.00000 0.00000 0.00104 0.00104 -1.80813 D37 1.61425 0.00000 0.00000 0.00078 0.00078 1.61503 D38 -1.35408 0.00000 0.00000 0.00096 0.00096 -1.35312 D39 -1.52945 0.00000 0.00000 0.00098 0.00098 -1.52847 D40 2.74852 0.00000 0.00000 0.00099 0.00099 2.74951 D41 0.58559 0.00001 0.00000 0.00117 0.00117 0.58677 D42 1.20882 0.00000 0.00000 -0.00028 -0.00028 1.20854 D43 -0.79639 -0.00001 0.00000 -0.00027 -0.00027 -0.79666 D44 -2.95932 0.00000 0.00000 -0.00009 -0.00009 -2.95941 D45 2.99471 0.00000 0.00000 -0.00007 -0.00007 2.99464 D46 0.98950 0.00000 0.00000 -0.00006 -0.00006 0.98944 D47 -1.17343 0.00001 0.00000 0.00012 0.00012 -1.17331 D48 2.83810 0.00000 0.00000 0.00006 0.00006 2.83816 D49 0.83289 0.00000 0.00000 0.00007 0.00007 0.83296 D50 -1.33004 0.00001 0.00000 0.00025 0.00025 -1.32979 D51 -1.01606 -0.00002 0.00000 -0.00086 -0.00086 -1.01693 D52 -3.02706 -0.00001 0.00000 -0.00044 -0.00044 -3.02750 D53 3.13552 0.00000 0.00000 -0.00072 -0.00072 3.13480 D54 1.12453 0.00000 0.00000 -0.00030 -0.00030 1.12423 D55 1.10366 -0.00001 0.00000 -0.00079 -0.00079 1.10287 D56 -0.90733 0.00000 0.00000 -0.00037 -0.00037 -0.90771 D57 0.73492 -0.00001 0.00000 -0.00016 -0.00016 0.73476 D58 0.00128 0.00000 0.00000 -0.00124 -0.00124 0.00005 D59 -2.09741 -0.00001 0.00000 -0.00147 -0.00147 -2.09888 D60 2.15762 -0.00001 0.00000 -0.00141 -0.00141 2.15621 D61 2.10008 0.00001 0.00000 -0.00108 -0.00108 2.09900 D62 0.00139 0.00000 0.00000 -0.00131 -0.00131 0.00007 D63 -2.02677 0.00000 0.00000 -0.00125 -0.00125 -2.02802 D64 -2.15504 0.00001 0.00000 -0.00105 -0.00105 -2.15609 D65 2.02946 0.00000 0.00000 -0.00129 -0.00129 2.02817 D66 0.00130 0.00000 0.00000 -0.00122 -0.00122 0.00007 D67 2.08538 0.00000 0.00000 0.00016 0.00016 2.08554 D68 -1.98713 0.00000 0.00000 0.00021 0.00021 -1.98692 D69 0.05689 0.00000 0.00000 0.00022 0.00022 0.05711 D70 -2.08572 0.00000 0.00000 0.00012 0.00012 -2.08559 D71 1.98668 0.00000 0.00000 0.00018 0.00018 1.98686 D72 -0.05728 0.00000 0.00000 0.00011 0.00011 -0.05717 D73 -0.00073 0.00001 0.00000 0.00075 0.00075 0.00002 D74 -1.80437 -0.00002 0.00000 -0.00199 -0.00199 -1.80635 D75 1.93335 -0.00002 0.00000 -0.00002 -0.00002 1.93333 D76 1.80782 0.00002 0.00000 -0.00126 -0.00126 1.80656 D77 0.00417 -0.00001 0.00000 -0.00399 -0.00399 0.00018 D78 -2.54130 -0.00001 0.00000 -0.00202 -0.00203 -2.54332 D79 -1.93471 0.00003 0.00000 0.00132 0.00132 -1.93339 D80 2.54483 0.00000 0.00000 -0.00141 -0.00141 2.54342 D81 -0.00064 0.00000 0.00000 0.00055 0.00055 -0.00009 D82 -1.95635 0.00000 0.00000 0.00013 0.00013 -1.95622 D83 0.03659 0.00000 0.00000 -0.00041 -0.00041 0.03619 D84 2.70936 0.00001 0.00000 0.00152 0.00152 2.71088 D85 2.28795 0.00002 0.00000 0.00230 0.00230 2.29025 D86 -1.45862 0.00002 0.00000 0.00032 0.00032 -1.45830 D87 1.95671 -0.00001 0.00000 -0.00050 -0.00050 1.95621 D88 -0.03557 0.00000 0.00000 -0.00048 -0.00048 -0.03605 D89 -2.71214 -0.00001 0.00000 0.00115 0.00115 -2.71099 Item Value Threshold Converged? Maximum Force 0.000096 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.003262 0.001800 NO RMS Displacement 0.000727 0.001200 YES Predicted change in Energy=-1.777435D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.031024 0.678700 -0.705077 2 6 0 1.102081 1.349788 0.082756 3 6 0 1.084222 -1.359420 0.128158 4 6 0 2.021720 -0.727413 -0.681532 5 1 0 2.632856 1.207654 -1.437184 6 1 0 0.950271 2.422952 -0.028871 7 1 0 0.918103 -2.433587 0.052399 8 1 0 2.616307 -1.288484 -1.395428 9 6 0 0.690458 -0.750253 1.449595 10 1 0 1.402847 -1.113912 2.219425 11 1 0 -0.305017 -1.128418 1.757823 12 6 0 0.700650 0.790463 1.423788 13 1 0 1.418016 1.170234 2.181115 14 1 0 -0.289643 1.191879 1.719028 15 6 0 -2.363455 0.022138 0.345994 16 6 0 -0.619096 0.688397 -1.012125 17 6 0 -0.628432 -0.712238 -0.988745 18 1 0 -3.403643 0.023137 -0.006186 19 1 0 -0.350331 1.390028 -1.778761 20 1 0 -0.369102 -1.442661 -1.731345 21 1 0 -2.225919 0.039431 1.434771 22 8 0 -1.704422 -1.156403 -0.188913 23 8 0 -1.688988 1.173288 -0.227879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390674 0.000000 3 C 2.396799 2.709647 0.000000 4 C 1.406342 2.396797 1.390659 0.000000 5 H 1.085345 2.161872 3.382075 2.165406 0.000000 6 H 2.160485 1.089581 3.787999 3.390984 2.508263 7 H 3.390973 3.787968 1.089574 2.160476 4.291605 8 H 2.165399 3.382068 2.161858 1.085348 2.496542 9 C 2.912325 2.539263 1.507425 2.512864 3.992468 10 H 3.487230 3.275001 2.129599 2.991310 4.502597 11 H 3.845600 3.305644 2.153869 3.394843 4.929138 12 C 2.512857 1.507434 2.539247 2.912309 3.477446 13 H 2.991235 2.129592 3.274934 3.487158 3.816978 14 H 3.394868 2.153884 3.305676 3.845617 4.301502 15 C 4.565881 3.720469 3.720568 4.565894 5.435834 16 C 2.667865 2.144447 2.897428 3.014584 3.320466 17 C 3.014611 2.897368 2.144644 2.667941 3.810916 18 H 5.518498 4.697815 4.697919 5.518513 6.315866 19 H 2.707330 2.361433 3.640569 3.363643 3.008212 20 H 3.363630 3.640483 2.361531 2.707344 4.015278 21 H 4.807201 3.823685 3.823749 4.807206 5.763728 22 O 4.193756 3.772434 2.813945 3.782967 5.094991 23 O 3.782965 2.813843 3.772541 4.193783 4.487977 6 7 8 9 10 6 H 0.000000 7 H 4.857325 0.000000 8 H 4.291609 2.508259 0.000000 9 C 3.510356 2.199453 3.477462 0.000000 10 H 4.215337 2.583123 3.817083 1.110127 0.000000 11 H 4.168963 2.471428 4.301481 1.108595 1.769204 12 C 2.199443 3.510341 3.992460 1.540966 2.180083 13 H 2.583046 4.215314 4.502538 2.180076 2.284517 14 H 2.471452 4.168969 4.929156 2.192047 2.903720 15 C 4.109161 4.109185 5.435835 3.337800 4.357222 16 C 2.537396 3.639090 3.810881 3.137629 4.216573 17 C 3.639104 2.537477 3.320509 2.772439 3.818349 18 H 4.971538 4.971561 6.315865 4.413513 5.417432 19 H 2.412594 4.425167 4.015260 4.010777 5.032776 20 H 4.425169 2.412586 3.008202 3.423518 4.342403 21 H 4.232210 4.232215 5.763726 3.021437 3.887650 22 O 4.459237 2.926955 4.487964 2.930038 3.931541 23 O 2.926935 4.459263 5.095003 3.489369 4.558511 11 12 13 14 15 11 H 0.000000 12 C 2.192042 0.000000 13 H 2.903759 1.110128 0.000000 14 H 2.320672 1.108594 1.769206 0.000000 15 C 2.748492 3.337768 4.357214 2.748493 0.000000 16 C 3.327473 2.772330 3.818215 2.796646 2.308934 17 C 2.796684 3.137655 4.216593 3.327533 2.308927 18 H 3.746905 4.413483 5.417427 3.746908 1.098191 19 H 4.341895 3.423500 4.342346 3.503922 3.230847 20 H 3.503876 4.010745 5.032728 4.341910 3.230853 21 H 2.271146 3.021419 3.887674 2.271146 1.097565 22 O 2.397687 3.489336 4.558497 3.340100 1.452381 23 O 3.340096 2.930005 3.931505 2.397699 1.452371 16 17 18 19 20 16 C 0.000000 17 C 1.400862 0.000000 18 H 3.034500 3.034469 0.000000 19 H 1.073430 2.262960 3.785912 0.000000 20 H 2.263003 1.073417 3.785919 2.833148 0.000000 21 H 2.998389 2.998400 1.861090 3.958374 3.958365 22 O 2.293229 1.412363 2.076550 3.293250 2.060126 23 O 1.412384 2.293230 2.076545 2.060149 3.293281 21 22 23 21 H 0.000000 22 O 2.082866 0.000000 23 O 2.082866 2.330069 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 -2.023401 -0.703219 -0.702536 2 6 0 -1.094081 -1.354821 0.101051 3 6 0 -1.094213 1.354826 0.101023 4 6 0 -2.023435 0.703122 -0.702571 5 1 0 -2.618037 -1.248358 -1.428626 6 1 0 -0.934675 -2.428674 0.008222 7 1 0 -0.934757 2.428652 0.008053 8 1 0 -2.618064 1.248185 -1.428728 9 6 0 -0.703162 0.770529 1.434441 10 1 0 -1.421809 1.142305 2.194515 11 1 0 0.288239 1.160410 1.741200 12 6 0 -0.703122 -0.770437 1.434470 13 1 0 -1.421809 -1.142212 2.194507 14 1 0 0.288273 -1.160263 1.741314 15 6 0 2.361299 0.000037 0.359113 16 6 0 0.628246 -0.700467 -0.996246 17 6 0 0.628281 0.700395 -0.996353 18 1 0 3.403242 0.000040 0.012157 19 1 0 0.367973 -1.416622 -1.752309 20 1 0 0.367933 1.416527 -1.752394 21 1 0 2.218368 0.000088 1.447332 22 8 0 1.697272 1.165043 -0.198775 23 8 0 1.697309 -1.165026 -0.198675 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8999853 1.0978208 1.0232067 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.3651650111 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\2\at3815optPM6endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001040 -0.000002 0.000336 Ang= -0.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.543300631836E-02 A.U. after 14 cycles NFock= 13 Conv=0.35D-08 -V/T= 0.9999 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 -0.000014013 0.000010853 0.000013823 2 6 0.000033110 -0.000005543 -0.000002713 3 6 0.000026663 0.000002336 -0.000007900 4 6 -0.000010073 -0.000008918 0.000011366 5 1 -0.000001330 -0.000000413 -0.000000412 6 1 -0.000000724 -0.000001399 -0.000000298 7 1 0.000003000 -0.000001578 0.000003553 8 1 -0.000000453 0.000000222 0.000000305 9 6 -0.000005031 0.000000707 -0.000004470 10 1 0.000001174 0.000000218 -0.000001511 11 1 -0.000000180 -0.000000675 0.000000994 12 6 -0.000002466 0.000000069 -0.000002536 13 1 0.000000644 -0.000000091 -0.000000744 14 1 0.000000123 0.000000244 0.000000382 15 6 -0.000001423 -0.000001094 -0.000002936 16 6 -0.000011417 -0.000027034 -0.000009530 17 6 -0.000006064 0.000031206 0.000002202 18 1 -0.000000332 0.000000199 0.000000666 19 1 -0.000004986 0.000001206 0.000003499 20 1 -0.000001575 -0.000000106 0.000000856 21 1 0.000000680 -0.000000193 -0.000000305 22 8 -0.000006046 0.000001129 -0.000001417 23 8 0.000000717 -0.000001345 -0.000002873 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033110 RMS 0.000008423 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000020925 RMS 0.000003319 Search for a saddle point. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.05098 0.00078 0.00278 0.00464 0.00490 Eigenvalues --- 0.00858 0.00869 0.01005 0.01276 0.01379 Eigenvalues --- 0.01529 0.01864 0.01937 0.01953 0.02330 Eigenvalues --- 0.02636 0.02704 0.02827 0.03037 0.03351 Eigenvalues --- 0.03758 0.05167 0.05208 0.05288 0.05684 Eigenvalues --- 0.06194 0.06376 0.06699 0.06945 0.07450 Eigenvalues --- 0.07549 0.08539 0.08928 0.09157 0.10195 Eigenvalues --- 0.10238 0.10463 0.11433 0.13771 0.20094 Eigenvalues --- 0.22229 0.23323 0.23838 0.23971 0.24465 Eigenvalues --- 0.25048 0.25087 0.25140 0.25701 0.26524 Eigenvalues --- 0.26951 0.27613 0.28298 0.30797 0.31837 Eigenvalues --- 0.32830 0.34667 0.36015 0.37250 0.42086 Eigenvalues --- 0.53102 0.54298 0.61848 Eigenvectors required to have negative eigenvalues: R6 R11 D78 D76 D80 1 -0.52194 -0.44531 0.23088 0.22502 -0.20228 D74 D84 D89 A52 D85 1 -0.19326 -0.18193 0.16118 -0.15638 0.13960 RFO step: Lambda0=9.381027431D-09 Lambda=-1.32062792D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00006969 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62799 -0.00002 0.00000 -0.00003 -0.00003 2.62796 R2 2.65760 0.00000 0.00000 -0.00003 -0.00003 2.65757 R3 2.05101 0.00000 0.00000 0.00001 0.00001 2.05101 R4 2.05901 0.00000 0.00000 -0.00001 -0.00001 2.05900 R5 2.84864 0.00000 0.00000 -0.00001 -0.00001 2.84862 R6 4.05242 0.00001 0.00000 0.00029 0.00029 4.05270 R7 4.46246 0.00000 0.00000 0.00015 0.00015 4.46261 R8 2.62797 -0.00002 0.00000 0.00003 0.00003 2.62799 R9 2.05900 0.00000 0.00000 0.00001 0.00001 2.05901 R10 2.84862 0.00000 0.00000 0.00003 0.00003 2.84865 R11 4.05279 0.00001 0.00000 -0.00060 -0.00060 4.05219 R12 4.46265 0.00000 0.00000 -0.00020 -0.00020 4.46244 R13 2.05101 0.00000 0.00000 0.00000 0.00000 2.05101 R14 4.55913 0.00000 0.00000 0.00004 0.00004 4.55917 R15 2.09784 0.00000 0.00000 0.00000 0.00000 2.09784 R16 2.09494 0.00000 0.00000 -0.00001 -0.00001 2.09494 R17 2.91200 0.00000 0.00000 0.00000 0.00000 2.91200 R18 2.09784 0.00000 0.00000 0.00000 0.00000 2.09784 R19 2.09494 0.00000 0.00000 0.00000 0.00000 2.09494 R20 2.07528 0.00000 0.00000 0.00000 0.00000 2.07528 R21 2.07410 0.00000 0.00000 0.00000 0.00000 2.07410 R22 2.74460 0.00000 0.00000 -0.00003 -0.00003 2.74457 R23 2.74458 0.00000 0.00000 0.00001 0.00001 2.74459 R24 2.64725 -0.00002 0.00000 0.00000 0.00000 2.64725 R25 2.02849 0.00000 0.00000 -0.00002 -0.00002 2.02847 R26 2.66902 0.00000 0.00000 -0.00003 -0.00003 2.66899 R27 2.02846 0.00000 0.00000 0.00003 0.00003 2.02849 R28 2.66898 0.00000 0.00000 0.00006 0.00006 2.66904 A1 2.05848 0.00000 0.00000 0.00002 0.00002 2.05850 A2 2.11455 0.00000 0.00000 -0.00001 -0.00001 2.11454 A3 2.09699 0.00000 0.00000 -0.00001 -0.00001 2.09698 A4 2.10636 0.00000 0.00000 0.00001 0.00001 2.10637 A5 2.09764 0.00000 0.00000 0.00003 0.00003 2.09767 A6 1.66902 0.00000 0.00000 -0.00003 -0.00003 1.66899 A7 1.54328 0.00000 0.00000 0.00001 0.00001 1.54329 A8 2.00368 0.00000 0.00000 0.00001 0.00001 2.00369 A9 1.71089 0.00000 0.00000 0.00001 0.00001 1.71091 A10 1.38652 0.00000 0.00000 0.00001 0.00001 1.38653 A11 1.69716 0.00000 0.00000 -0.00012 -0.00012 1.69704 A12 2.14577 0.00000 0.00000 -0.00015 -0.00015 2.14562 A13 2.10637 0.00000 0.00000 -0.00002 -0.00002 2.10635 A14 2.09768 0.00000 0.00000 -0.00006 -0.00006 2.09762 A15 1.66894 0.00000 0.00000 0.00015 0.00015 1.66909 A16 1.54323 0.00000 0.00000 0.00014 0.00014 1.54337 A17 2.00372 0.00000 0.00000 -0.00005 -0.00005 2.00366 A18 1.71079 0.00000 0.00000 0.00014 0.00014 1.71093 A19 1.69712 0.00000 0.00000 0.00003 0.00003 1.69715 A20 2.14570 0.00000 0.00000 0.00006 0.00006 2.14575 A21 2.05850 0.00000 0.00000 -0.00002 -0.00002 2.05848 A22 2.09697 0.00000 0.00000 0.00002 0.00002 2.09699 A23 2.11455 0.00000 0.00000 0.00000 0.00000 2.11454 A24 1.88378 0.00000 0.00000 -0.00003 -0.00003 1.88374 A25 1.91818 0.00000 0.00000 0.00002 0.00002 1.91821 A26 1.96886 0.00000 0.00000 0.00000 0.00000 1.96886 A27 1.84594 0.00000 0.00000 0.00001 0.00001 1.84595 A28 1.91229 0.00000 0.00000 -0.00002 -0.00002 1.91228 A29 1.93014 0.00000 0.00000 0.00002 0.00002 1.93016 A30 1.96887 0.00000 0.00000 -0.00001 -0.00001 1.96886 A31 1.88375 0.00000 0.00000 0.00001 0.00001 1.88376 A32 1.91819 0.00000 0.00000 0.00000 0.00000 1.91819 A33 1.91228 0.00000 0.00000 0.00000 0.00000 1.91228 A34 1.93015 0.00000 0.00000 0.00001 0.00001 1.93016 A35 1.84594 0.00000 0.00000 0.00000 0.00000 1.84594 A36 2.02283 0.00000 0.00000 0.00000 0.00000 2.02283 A37 1.88854 0.00000 0.00000 0.00001 0.00001 1.88855 A38 1.88854 0.00000 0.00000 0.00000 0.00000 1.88855 A39 1.89787 0.00000 0.00000 0.00001 0.00001 1.89788 A40 1.89788 0.00000 0.00000 -0.00001 -0.00001 1.89787 A41 1.86180 0.00000 0.00000 -0.00001 -0.00001 1.86179 A42 1.88094 0.00000 0.00000 -0.00010 -0.00010 1.88084 A43 1.79118 0.00000 0.00000 0.00010 0.00010 1.79129 A44 2.30113 0.00000 0.00000 0.00009 0.00009 2.30122 A45 1.90598 0.00000 0.00000 0.00002 0.00002 1.90600 A46 1.94102 0.00000 0.00000 -0.00006 -0.00006 1.94096 A47 1.88083 0.00000 0.00000 0.00012 0.00012 1.88095 A48 1.79113 0.00000 0.00000 0.00018 0.00018 1.79131 A49 2.30124 0.00000 0.00000 -0.00011 -0.00011 2.30113 A50 1.90600 0.00000 0.00000 -0.00004 -0.00004 1.90596 A51 1.94103 0.00000 0.00000 -0.00012 -0.00012 1.94092 A52 1.46751 0.00000 0.00000 -0.00018 -0.00018 1.46733 A53 1.87452 0.00000 0.00000 0.00001 0.00001 1.87453 A54 1.87451 0.00000 0.00000 0.00001 0.00001 1.87453 D1 -2.95429 0.00000 0.00000 0.00006 0.00006 -2.95422 D2 0.61605 0.00000 0.00000 -0.00009 -0.00009 0.61597 D3 -1.16000 0.00000 0.00000 0.00007 0.00007 -1.15994 D4 -1.61504 0.00000 0.00000 0.00008 0.00008 -1.61496 D5 0.01386 0.00000 0.00000 0.00009 0.00009 0.01395 D6 -2.69899 0.00000 0.00000 -0.00006 -0.00006 -2.69904 D7 1.80814 0.00000 0.00000 0.00009 0.00009 1.80824 D8 1.35311 0.00000 0.00000 0.00011 0.00011 1.35321 D9 -0.00006 0.00000 0.00000 0.00011 0.00011 0.00005 D10 2.96991 0.00000 0.00000 0.00011 0.00011 2.97002 D11 -2.97002 0.00000 0.00000 0.00008 0.00008 -2.96994 D12 -0.00005 0.00000 0.00000 0.00009 0.00009 0.00003 D13 -0.58686 0.00000 0.00000 0.00012 0.00012 -0.58674 D14 1.52835 0.00000 0.00000 0.00011 0.00011 1.52847 D15 -2.74963 0.00000 0.00000 0.00012 0.00012 -2.74952 D16 2.95955 0.00000 0.00000 -0.00002 -0.00002 2.95953 D17 -1.20842 0.00000 0.00000 -0.00003 -0.00003 -1.20845 D18 0.79678 0.00000 0.00000 -0.00002 -0.00002 0.79676 D19 1.17332 0.00000 0.00000 0.00002 0.00002 1.17334 D20 -2.99465 0.00000 0.00000 0.00002 0.00002 -2.99463 D21 -0.98945 0.00000 0.00000 0.00002 0.00002 -0.98943 D22 1.32980 0.00000 0.00000 0.00003 0.00003 1.32983 D23 -2.83817 0.00000 0.00000 0.00003 0.00003 -2.83815 D24 -0.83297 0.00000 0.00000 0.00003 0.00003 -0.83294 D25 1.01688 0.00000 0.00000 0.00000 0.00000 1.01688 D26 3.02751 0.00000 0.00000 0.00002 0.00002 3.02753 D27 -3.13482 0.00000 0.00000 0.00000 0.00000 -3.13482 D28 -1.12420 0.00000 0.00000 0.00003 0.00003 -1.12417 D29 -1.10290 0.00000 0.00000 -0.00001 -0.00001 -1.10291 D30 0.90773 0.00000 0.00000 0.00001 0.00001 0.90774 D31 2.95414 0.00000 0.00000 0.00023 0.00023 2.95436 D32 -0.01401 0.00000 0.00000 0.00022 0.00022 -0.01379 D33 -0.61595 0.00000 0.00000 -0.00014 -0.00014 -0.61609 D34 2.69909 0.00000 0.00000 -0.00015 -0.00015 2.69894 D35 1.16002 0.00000 0.00000 -0.00003 -0.00003 1.15999 D36 -1.80813 0.00000 0.00000 -0.00004 -0.00004 -1.80817 D37 1.61503 0.00000 0.00000 0.00001 0.00001 1.61504 D38 -1.35312 0.00000 0.00000 0.00000 0.00000 -1.35312 D39 -1.52847 0.00000 0.00000 0.00021 0.00021 -1.52826 D40 2.74951 0.00000 0.00000 0.00021 0.00021 2.74972 D41 0.58677 0.00000 0.00000 0.00017 0.00017 0.58694 D42 1.20854 0.00000 0.00000 -0.00013 -0.00013 1.20841 D43 -0.79666 0.00000 0.00000 -0.00013 -0.00013 -0.79680 D44 -2.95941 0.00000 0.00000 -0.00017 -0.00017 -2.95958 D45 2.99464 0.00000 0.00000 0.00003 0.00003 2.99467 D46 0.98944 0.00000 0.00000 0.00003 0.00003 0.98947 D47 -1.17331 0.00000 0.00000 -0.00001 -0.00001 -1.17332 D48 2.83816 0.00000 0.00000 0.00001 0.00001 2.83817 D49 0.83296 0.00000 0.00000 0.00001 0.00001 0.83296 D50 -1.32979 0.00000 0.00000 -0.00003 -0.00003 -1.32982 D51 -1.01693 0.00000 0.00000 0.00006 0.00006 -1.01687 D52 -3.02750 0.00000 0.00000 -0.00003 -0.00003 -3.02753 D53 3.13480 0.00000 0.00000 0.00002 0.00002 3.13482 D54 1.12423 0.00000 0.00000 -0.00007 -0.00007 1.12416 D55 1.10287 0.00000 0.00000 0.00004 0.00004 1.10291 D56 -0.90771 0.00000 0.00000 -0.00005 -0.00005 -0.90776 D57 0.73476 0.00000 0.00000 -0.00011 -0.00011 0.73465 D58 0.00005 0.00000 0.00000 -0.00016 -0.00016 -0.00011 D59 -2.09888 0.00000 0.00000 -0.00015 -0.00015 -2.09903 D60 2.15621 0.00000 0.00000 -0.00016 -0.00016 2.15606 D61 2.09900 0.00000 0.00000 -0.00021 -0.00021 2.09879 D62 0.00007 0.00000 0.00000 -0.00021 -0.00021 -0.00013 D63 -2.02802 0.00000 0.00000 -0.00021 -0.00021 -2.02823 D64 -2.15609 0.00000 0.00000 -0.00020 -0.00020 -2.15629 D65 2.02817 0.00000 0.00000 -0.00020 -0.00020 2.02797 D66 0.00007 0.00000 0.00000 -0.00020 -0.00020 -0.00013 D67 2.08554 0.00000 0.00000 0.00015 0.00015 2.08570 D68 -1.98692 0.00000 0.00000 0.00016 0.00016 -1.98676 D69 0.05711 0.00000 0.00000 0.00015 0.00015 0.05726 D70 -2.08559 0.00000 0.00000 -0.00007 -0.00007 -2.08567 D71 1.98686 0.00000 0.00000 -0.00006 -0.00006 1.98680 D72 -0.05717 0.00000 0.00000 -0.00006 -0.00006 -0.05723 D73 0.00002 0.00000 0.00000 -0.00003 -0.00003 -0.00001 D74 -1.80635 0.00000 0.00000 -0.00034 -0.00034 -1.80670 D75 1.93333 0.00000 0.00000 0.00022 0.00022 1.93354 D76 1.80656 0.00000 0.00000 -0.00016 -0.00016 1.80639 D77 0.00018 0.00000 0.00000 -0.00048 -0.00048 -0.00029 D78 -2.54332 0.00000 0.00000 0.00008 0.00008 -2.54324 D79 -1.93339 0.00000 0.00000 -0.00010 -0.00010 -1.93350 D80 2.54342 0.00000 0.00000 -0.00042 -0.00042 2.54300 D81 -0.00009 0.00000 0.00000 0.00014 0.00014 0.00005 D82 -1.95622 0.00000 0.00000 0.00001 0.00001 -1.95620 D83 0.03619 0.00000 0.00000 -0.00005 -0.00005 0.03614 D84 2.71088 0.00000 0.00000 0.00005 0.00005 2.71093 D85 2.29025 0.00000 0.00000 0.00030 0.00030 2.29054 D86 -1.45830 0.00000 0.00000 -0.00025 -0.00025 -1.45856 D87 1.95621 0.00000 0.00000 0.00003 0.00003 1.95624 D88 -0.03605 0.00000 0.00000 -0.00018 -0.00018 -0.03623 D89 -2.71099 0.00000 0.00000 0.00026 0.00026 -2.71073 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000290 0.001800 YES RMS Displacement 0.000070 0.001200 YES Predicted change in Energy=-1.912642D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3907 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4063 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0853 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0896 -DE/DX = 0.0 ! ! R5 R(2,12) 1.5074 -DE/DX = 0.0 ! ! R6 R(2,16) 2.1444 -DE/DX = 0.0 ! ! R7 R(2,19) 2.3614 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3907 -DE/DX = 0.0 ! ! R9 R(3,7) 1.0896 -DE/DX = 0.0 ! ! R10 R(3,9) 1.5074 -DE/DX = 0.0 ! ! R11 R(3,17) 2.1446 -DE/DX = 0.0 ! ! R12 R(3,20) 2.3615 -DE/DX = 0.0 ! ! R13 R(4,8) 1.0853 -DE/DX = 0.0 ! ! R14 R(7,20) 2.4126 -DE/DX = 0.0 ! ! R15 R(9,10) 1.1101 -DE/DX = 0.0 ! ! R16 R(9,11) 1.1086 -DE/DX = 0.0 ! ! R17 R(9,12) 1.541 -DE/DX = 0.0 ! ! R18 R(12,13) 1.1101 -DE/DX = 0.0 ! ! R19 R(12,14) 1.1086 -DE/DX = 0.0 ! ! R20 R(15,18) 1.0982 -DE/DX = 0.0 ! ! R21 R(15,21) 1.0976 -DE/DX = 0.0 ! ! R22 R(15,22) 1.4524 -DE/DX = 0.0 ! ! R23 R(15,23) 1.4524 -DE/DX = 0.0 ! ! R24 R(16,17) 1.4009 -DE/DX = 0.0 ! ! R25 R(16,19) 1.0734 -DE/DX = 0.0 ! ! R26 R(16,23) 1.4124 -DE/DX = 0.0 ! ! R27 R(17,20) 1.0734 -DE/DX = 0.0 ! ! R28 R(17,22) 1.4124 -DE/DX = 0.0 ! ! A1 A(2,1,4) 117.9422 -DE/DX = 0.0 ! ! A2 A(2,1,5) 121.1548 -DE/DX = 0.0 ! ! A3 A(4,1,5) 120.1485 -DE/DX = 0.0 ! ! A4 A(1,2,6) 120.6853 -DE/DX = 0.0 ! ! A5 A(1,2,12) 120.1859 -DE/DX = 0.0 ! ! A6 A(1,2,16) 95.6275 -DE/DX = 0.0 ! ! A7 A(1,2,19) 88.4234 -DE/DX = 0.0 ! ! A8 A(6,2,12) 114.8024 -DE/DX = 0.0 ! ! A9 A(6,2,16) 98.0269 -DE/DX = 0.0 ! ! A10 A(6,2,19) 79.4415 -DE/DX = 0.0 ! ! A11 A(12,2,16) 97.2402 -DE/DX = 0.0 ! ! A12 A(12,2,19) 122.9436 -DE/DX = 0.0 ! ! A13 A(4,3,7) 120.6863 -DE/DX = 0.0 ! ! A14 A(4,3,9) 120.1881 -DE/DX = 0.0 ! ! A15 A(4,3,17) 95.6232 -DE/DX = 0.0 ! ! A16 A(4,3,20) 88.4205 -DE/DX = 0.0 ! ! A17 A(7,3,9) 114.8045 -DE/DX = 0.0 ! ! A18 A(7,3,17) 98.021 -DE/DX = 0.0 ! ! A19 A(9,3,17) 97.2377 -DE/DX = 0.0 ! ! A20 A(9,3,20) 122.9393 -DE/DX = 0.0 ! ! A21 A(1,4,3) 117.9434 -DE/DX = 0.0 ! ! A22 A(1,4,8) 120.1476 -DE/DX = 0.0 ! ! A23 A(3,4,8) 121.1545 -DE/DX = 0.0 ! ! A24 A(3,9,10) 107.9324 -DE/DX = 0.0 ! ! A25 A(3,9,11) 109.9038 -DE/DX = 0.0 ! ! A26 A(3,9,12) 112.8075 -DE/DX = 0.0 ! ! A27 A(10,9,11) 105.7646 -DE/DX = 0.0 ! ! A28 A(10,9,12) 109.5664 -DE/DX = 0.0 ! ! A29 A(11,9,12) 110.5889 -DE/DX = 0.0 ! ! A30 A(2,12,9) 112.808 -DE/DX = 0.0 ! ! A31 A(2,12,13) 107.9312 -DE/DX = 0.0 ! ! A32 A(2,12,14) 109.9043 -DE/DX = 0.0 ! ! A33 A(9,12,13) 109.5658 -DE/DX = 0.0 ! ! A34 A(9,12,14) 110.5894 -DE/DX = 0.0 ! ! A35 A(13,12,14) 105.7648 -DE/DX = 0.0 ! ! A36 A(18,15,21) 115.8999 -DE/DX = 0.0 ! ! A37 A(18,15,22) 108.2053 -DE/DX = 0.0 ! ! A38 A(18,15,23) 108.2056 -DE/DX = 0.0 ! ! A39 A(21,15,22) 108.7399 -DE/DX = 0.0 ! ! A40 A(21,15,23) 108.7406 -DE/DX = 0.0 ! ! A41 A(22,15,23) 106.6733 -DE/DX = 0.0 ! ! A42 A(2,16,17) 107.7701 -DE/DX = 0.0 ! ! A43 A(2,16,23) 102.6273 -DE/DX = 0.0 ! ! A44 A(17,16,19) 131.845 -DE/DX = 0.0 ! ! A45 A(17,16,23) 109.2046 -DE/DX = 0.0 ! ! A46 A(19,16,23) 111.2125 -DE/DX = 0.0 ! ! A47 A(3,17,16) 107.7634 -DE/DX = 0.0 ! ! A48 A(3,17,22) 102.6242 -DE/DX = 0.0 ! ! A49 A(16,17,20) 131.8513 -DE/DX = 0.0 ! ! A50 A(16,17,22) 109.2058 -DE/DX = 0.0 ! ! A51 A(20,17,22) 111.213 -DE/DX = 0.0 ! ! A52 A(7,20,17) 84.0822 -DE/DX = 0.0 ! ! A53 A(15,22,17) 107.4018 -DE/DX = 0.0 ! ! A54 A(15,23,16) 107.4017 -DE/DX = 0.0 ! ! D1 D(4,1,2,6) -169.2681 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) 35.2973 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) -66.4633 -DE/DX = 0.0 ! ! D4 D(4,1,2,19) -92.535 -DE/DX = 0.0 ! ! D5 D(5,1,2,6) 0.7941 -DE/DX = 0.0 ! ! D6 D(5,1,2,12) -154.6405 -DE/DX = 0.0 ! ! D7 D(5,1,2,16) 103.5989 -DE/DX = 0.0 ! ! D8 D(5,1,2,19) 77.5272 -DE/DX = 0.0 ! ! D9 D(2,1,4,3) -0.0034 -DE/DX = 0.0 ! ! D10 D(2,1,4,8) 170.163 -DE/DX = 0.0 ! ! D11 D(5,1,4,3) -170.1695 -DE/DX = 0.0 ! ! D12 D(5,1,4,8) -0.0031 -DE/DX = 0.0 ! ! D13 D(1,2,12,9) -33.6248 -DE/DX = 0.0 ! ! D14 D(1,2,12,13) 87.5682 -DE/DX = 0.0 ! ! D15 D(1,2,12,14) -157.5423 -DE/DX = 0.0 ! ! D16 D(6,2,12,9) 169.5696 -DE/DX = 0.0 ! ! D17 D(6,2,12,13) -69.2374 -DE/DX = 0.0 ! ! D18 D(6,2,12,14) 45.652 -DE/DX = 0.0 ! ! D19 D(16,2,12,9) 67.2262 -DE/DX = 0.0 ! ! D20 D(16,2,12,13) -171.5809 -DE/DX = 0.0 ! ! D21 D(16,2,12,14) -56.6914 -DE/DX = 0.0 ! ! D22 D(19,2,12,9) 76.1918 -DE/DX = 0.0 ! ! D23 D(19,2,12,13) -162.6152 -DE/DX = 0.0 ! ! D24 D(19,2,12,14) -47.7258 -DE/DX = 0.0 ! ! D25 D(1,2,16,17) 58.2632 -DE/DX = 0.0 ! ! D26 D(1,2,16,23) 173.4635 -DE/DX = 0.0 ! ! D27 D(6,2,16,17) -179.6122 -DE/DX = 0.0 ! ! D28 D(6,2,16,23) -64.4119 -DE/DX = 0.0 ! ! D29 D(12,2,16,17) -63.1913 -DE/DX = 0.0 ! ! D30 D(12,2,16,23) 52.009 -DE/DX = 0.0 ! ! D31 D(7,3,4,1) 169.2595 -DE/DX = 0.0 ! ! D32 D(7,3,4,8) -0.8029 -DE/DX = 0.0 ! ! D33 D(9,3,4,1) -35.2913 -DE/DX = 0.0 ! ! D34 D(9,3,4,8) 154.6462 -DE/DX = 0.0 ! ! D35 D(17,3,4,1) 66.4641 -DE/DX = 0.0 ! ! D36 D(17,3,4,8) -103.5983 -DE/DX = 0.0 ! ! D37 D(20,3,4,1) 92.5344 -DE/DX = 0.0 ! ! D38 D(20,3,4,8) -77.528 -DE/DX = 0.0 ! ! D39 D(4,3,9,10) -87.575 -DE/DX = 0.0 ! ! D40 D(4,3,9,11) 157.5354 -DE/DX = 0.0 ! ! D41 D(4,3,9,12) 33.6192 -DE/DX = 0.0 ! ! D42 D(7,3,9,10) 69.2442 -DE/DX = 0.0 ! ! D43 D(7,3,9,11) -45.6454 -DE/DX = 0.0 ! ! D44 D(7,3,9,12) -169.5616 -DE/DX = 0.0 ! ! D45 D(17,3,9,10) 171.5802 -DE/DX = 0.0 ! ! D46 D(17,3,9,11) 56.6906 -DE/DX = 0.0 ! ! D47 D(17,3,9,12) -67.2256 -DE/DX = 0.0 ! ! D48 D(20,3,9,10) 162.6145 -DE/DX = 0.0 ! ! D49 D(20,3,9,11) 47.7249 -DE/DX = 0.0 ! ! D50 D(20,3,9,12) -76.1912 -DE/DX = 0.0 ! ! D51 D(4,3,17,16) -58.2656 -DE/DX = 0.0 ! ! D52 D(4,3,17,22) -173.463 -DE/DX = 0.0 ! ! D53 D(7,3,17,16) 179.611 -DE/DX = 0.0 ! ! D54 D(7,3,17,22) 64.4135 -DE/DX = 0.0 ! ! D55 D(9,3,17,16) 63.1898 -DE/DX = 0.0 ! ! D56 D(9,3,17,22) -52.0077 -DE/DX = 0.0 ! ! D57 D(17,7,20,3) 42.0988 -DE/DX = 0.0 ! ! D58 D(3,9,12,2) 0.0027 -DE/DX = 0.0 ! ! D59 D(3,9,12,13) -120.2568 -DE/DX = 0.0 ! ! D60 D(3,9,12,14) 123.5418 -DE/DX = 0.0 ! ! D61 D(10,9,12,2) 120.2637 -DE/DX = 0.0 ! ! D62 D(10,9,12,13) 0.0043 -DE/DX = 0.0 ! ! D63 D(10,9,12,14) -116.1972 -DE/DX = 0.0 ! ! D64 D(11,9,12,2) -123.535 -DE/DX = 0.0 ! ! D65 D(11,9,12,13) 116.2056 -DE/DX = 0.0 ! ! D66 D(11,9,12,14) 0.0041 -DE/DX = 0.0 ! ! D67 D(18,15,22,17) 119.4929 -DE/DX = 0.0 ! ! D68 D(21,15,22,17) -113.8421 -DE/DX = 0.0 ! ! D69 D(23,15,22,17) 3.2723 -DE/DX = 0.0 ! ! D70 D(18,15,23,16) -119.4958 -DE/DX = 0.0 ! ! D71 D(21,15,23,16) 113.8386 -DE/DX = 0.0 ! ! D72 D(22,15,23,16) -3.2753 -DE/DX = 0.0 ! ! D73 D(2,16,17,3) 0.0012 -DE/DX = 0.0 ! ! D74 D(2,16,17,20) -103.4963 -DE/DX = 0.0 ! ! D75 D(2,16,17,22) 110.7714 -DE/DX = 0.0 ! ! D76 D(19,16,17,3) 103.5081 -DE/DX = 0.0 ! ! D77 D(19,16,17,20) 0.0106 -DE/DX = 0.0 ! ! D78 D(19,16,17,22) -145.7217 -DE/DX = 0.0 ! ! D79 D(23,16,17,3) -110.7753 -DE/DX = 0.0 ! ! D80 D(23,16,17,20) 145.7271 -DE/DX = 0.0 ! ! D81 D(23,16,17,22) -0.0051 -DE/DX = 0.0 ! ! D82 D(2,16,23,15) -112.083 -DE/DX = 0.0 ! ! D83 D(17,16,23,15) 2.0734 -DE/DX = 0.0 ! ! D84 D(19,16,23,15) 155.3221 -DE/DX = 0.0 ! ! D85 D(16,17,20,7) 131.2215 -DE/DX = 0.0 ! ! D86 D(22,17,20,7) -83.5545 -DE/DX = 0.0 ! ! D87 D(3,17,22,15) 112.0825 -DE/DX = 0.0 ! ! D88 D(16,17,22,15) -2.0653 -DE/DX = 0.0 ! ! D89 D(20,17,22,15) -155.3283 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.031024 0.678700 -0.705077 2 6 0 1.102081 1.349788 0.082756 3 6 0 1.084222 -1.359420 0.128158 4 6 0 2.021720 -0.727413 -0.681532 5 1 0 2.632856 1.207654 -1.437184 6 1 0 0.950271 2.422952 -0.028871 7 1 0 0.918103 -2.433587 0.052399 8 1 0 2.616307 -1.288484 -1.395428 9 6 0 0.690458 -0.750253 1.449595 10 1 0 1.402847 -1.113912 2.219425 11 1 0 -0.305017 -1.128418 1.757823 12 6 0 0.700650 0.790463 1.423788 13 1 0 1.418016 1.170234 2.181115 14 1 0 -0.289643 1.191879 1.719028 15 6 0 -2.363455 0.022138 0.345994 16 6 0 -0.619096 0.688397 -1.012125 17 6 0 -0.628432 -0.712238 -0.988745 18 1 0 -3.403643 0.023137 -0.006186 19 1 0 -0.350331 1.390028 -1.778761 20 1 0 -0.369102 -1.442661 -1.731345 21 1 0 -2.225919 0.039431 1.434771 22 8 0 -1.704422 -1.156403 -0.188913 23 8 0 -1.688988 1.173288 -0.227879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390674 0.000000 3 C 2.396799 2.709647 0.000000 4 C 1.406342 2.396797 1.390659 0.000000 5 H 1.085345 2.161872 3.382075 2.165406 0.000000 6 H 2.160485 1.089581 3.787999 3.390984 2.508263 7 H 3.390973 3.787968 1.089574 2.160476 4.291605 8 H 2.165399 3.382068 2.161858 1.085348 2.496542 9 C 2.912325 2.539263 1.507425 2.512864 3.992468 10 H 3.487230 3.275001 2.129599 2.991310 4.502597 11 H 3.845600 3.305644 2.153869 3.394843 4.929138 12 C 2.512857 1.507434 2.539247 2.912309 3.477446 13 H 2.991235 2.129592 3.274934 3.487158 3.816978 14 H 3.394868 2.153884 3.305676 3.845617 4.301502 15 C 4.565881 3.720469 3.720568 4.565894 5.435834 16 C 2.667865 2.144447 2.897428 3.014584 3.320466 17 C 3.014611 2.897368 2.144644 2.667941 3.810916 18 H 5.518498 4.697815 4.697919 5.518513 6.315866 19 H 2.707330 2.361433 3.640569 3.363643 3.008212 20 H 3.363630 3.640483 2.361531 2.707344 4.015278 21 H 4.807201 3.823685 3.823749 4.807206 5.763728 22 O 4.193756 3.772434 2.813945 3.782967 5.094991 23 O 3.782965 2.813843 3.772541 4.193783 4.487977 6 7 8 9 10 6 H 0.000000 7 H 4.857325 0.000000 8 H 4.291609 2.508259 0.000000 9 C 3.510356 2.199453 3.477462 0.000000 10 H 4.215337 2.583123 3.817083 1.110127 0.000000 11 H 4.168963 2.471428 4.301481 1.108595 1.769204 12 C 2.199443 3.510341 3.992460 1.540966 2.180083 13 H 2.583046 4.215314 4.502538 2.180076 2.284517 14 H 2.471452 4.168969 4.929156 2.192047 2.903720 15 C 4.109161 4.109185 5.435835 3.337800 4.357222 16 C 2.537396 3.639090 3.810881 3.137629 4.216573 17 C 3.639104 2.537477 3.320509 2.772439 3.818349 18 H 4.971538 4.971561 6.315865 4.413513 5.417432 19 H 2.412594 4.425167 4.015260 4.010777 5.032776 20 H 4.425169 2.412586 3.008202 3.423518 4.342403 21 H 4.232210 4.232215 5.763726 3.021437 3.887650 22 O 4.459237 2.926955 4.487964 2.930038 3.931541 23 O 2.926935 4.459263 5.095003 3.489369 4.558511 11 12 13 14 15 11 H 0.000000 12 C 2.192042 0.000000 13 H 2.903759 1.110128 0.000000 14 H 2.320672 1.108594 1.769206 0.000000 15 C 2.748492 3.337768 4.357214 2.748493 0.000000 16 C 3.327473 2.772330 3.818215 2.796646 2.308934 17 C 2.796684 3.137655 4.216593 3.327533 2.308927 18 H 3.746905 4.413483 5.417427 3.746908 1.098191 19 H 4.341895 3.423500 4.342346 3.503922 3.230847 20 H 3.503876 4.010745 5.032728 4.341910 3.230853 21 H 2.271146 3.021419 3.887674 2.271146 1.097565 22 O 2.397687 3.489336 4.558497 3.340100 1.452381 23 O 3.340096 2.930005 3.931505 2.397699 1.452371 16 17 18 19 20 16 C 0.000000 17 C 1.400862 0.000000 18 H 3.034500 3.034469 0.000000 19 H 1.073430 2.262960 3.785912 0.000000 20 H 2.263003 1.073417 3.785919 2.833148 0.000000 21 H 2.998389 2.998400 1.861090 3.958374 3.958365 22 O 2.293229 1.412363 2.076550 3.293250 2.060126 23 O 1.412384 2.293230 2.076545 2.060149 3.293281 21 22 23 21 H 0.000000 22 O 2.082866 0.000000 23 O 2.082866 2.330069 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 -2.023401 -0.703219 -0.702536 2 6 0 -1.094081 -1.354821 0.101051 3 6 0 -1.094213 1.354826 0.101023 4 6 0 -2.023435 0.703122 -0.702571 5 1 0 -2.618037 -1.248358 -1.428626 6 1 0 -0.934675 -2.428674 0.008222 7 1 0 -0.934757 2.428652 0.008053 8 1 0 -2.618064 1.248185 -1.428728 9 6 0 -0.703162 0.770529 1.434441 10 1 0 -1.421809 1.142305 2.194515 11 1 0 0.288239 1.160410 1.741200 12 6 0 -0.703122 -0.770437 1.434470 13 1 0 -1.421809 -1.142212 2.194507 14 1 0 0.288273 -1.160263 1.741314 15 6 0 2.361299 0.000037 0.359113 16 6 0 0.628246 -0.700467 -0.996246 17 6 0 0.628281 0.700395 -0.996353 18 1 0 3.403242 0.000040 0.012157 19 1 0 0.367973 -1.416622 -1.752309 20 1 0 0.367933 1.416527 -1.752394 21 1 0 2.218368 0.000088 1.447332 22 8 0 1.697272 1.165043 -0.198775 23 8 0 1.697309 -1.165026 -0.198675 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8999853 1.0978208 1.0232067 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16990 -1.08388 -1.06195 -0.97186 -0.94749 Alpha occ. eigenvalues -- -0.94382 -0.87095 -0.80574 -0.78358 -0.76468 Alpha occ. eigenvalues -- -0.65774 -0.64637 -0.62452 -0.59962 -0.57201 Alpha occ. eigenvalues -- -0.57093 -0.55800 -0.52432 -0.50339 -0.50086 Alpha occ. eigenvalues -- -0.49231 -0.48980 -0.47426 -0.46325 -0.43306 Alpha occ. eigenvalues -- -0.42410 -0.42274 -0.39272 -0.30819 -0.30189 Alpha virt. eigenvalues -- 0.01161 0.01458 0.05898 0.07900 0.08624 Alpha virt. eigenvalues -- 0.10959 0.15053 0.15320 0.15899 0.16613 Alpha virt. eigenvalues -- 0.17783 0.17930 0.18452 0.18523 0.19413 Alpha virt. eigenvalues -- 0.20263 0.20760 0.20875 0.21392 0.21796 Alpha virt. eigenvalues -- 0.22341 0.23072 0.23449 0.23711 0.23925 Alpha virt. eigenvalues -- 0.23990 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.201396 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.080776 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.080809 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.201360 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.857866 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.870180 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.870178 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.857868 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.258251 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.862201 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.857454 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.258257 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.862203 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.857455 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.791312 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.993098 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.993117 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.871851 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.823252 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.823245 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.876213 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.425821 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.425838 Mulliken charges: 1 1 C -0.201396 2 C -0.080776 3 C -0.080809 4 C -0.201360 5 H 0.142134 6 H 0.129820 7 H 0.129822 8 H 0.142132 9 C -0.258251 10 H 0.137799 11 H 0.142546 12 C -0.258257 13 H 0.137797 14 H 0.142545 15 C 0.208688 16 C 0.006902 17 C 0.006883 18 H 0.128149 19 H 0.176748 20 H 0.176755 21 H 0.123787 22 O -0.425821 23 O -0.425838 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.059262 2 C 0.049044 3 C 0.049014 4 C -0.059228 9 C 0.022093 12 C 0.022086 15 C 0.460624 16 C 0.183650 17 C 0.183638 22 O -0.425821 23 O -0.425838 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0681 Y= 0.0001 Z= 0.2347 Tot= 0.2444 N-N= 3.833651650111D+02 E-N=-6.904642286005D+02 KE=-3.754906062226D+01 1|1| IMPERIAL COLLEGE-CHWS-285|FTS|RPM6|ZDO|C9H12O2|AT3815|31-Oct-2017 |0||# opt=(calcfc,ts) freq pm6 geom=connectivity integral=grid=ultrafi ne||Title Card Required||0,1|C,2.0310239279,0.6787002558,-0.7050769079 |C,1.1020812625,1.3497882057,0.0827558021|C,1.0842217105,-1.3594195145 ,0.1281583144|C,2.0217196474,-0.7274134271,-0.68153232|H,2.6328560848, 1.2076540422,-1.4371837619|H,0.9502708801,2.4229517147,-0.0288713774|H ,0.9181025469,-2.433587071,0.0523990483|H,2.6163069365,-1.2884841534,- 1.3954276294|C,0.6904583795,-0.7502533234,1.4495954229|H,1.4028467946, -1.1139116786,2.219425095|H,-0.3050165418,-1.1284181177,1.7578231412|C ,0.700649672,0.790462925,1.4237876353|H,1.4180158557,1.1702341401,2.18 11145072|H,-0.2896426049,1.1918791466,1.7190275329|C,-2.3634546363,0.0 221380685,0.3459939469|C,-0.6190956304,0.688397376,-1.012124857|C,-0.6 284315215,-0.7122382116,-0.9887449871|H,-3.4036434065,0.023137439,-0.0 061856663|H,-0.3503309053,1.3900283625,-1.7787606402|H,-0.3691021569,- 1.4426611207,-1.7313446455|H,-2.225919182,0.0394313846,1.434770744|O,- 1.7044220945,-1.1564034899,-0.1889130244|O,-1.6889880182,1.1732880471, -0.2278793732||Version=EM64W-G09RevD.01|State=1-A|HF=-0.005433|RMSD=3. 482e-009|RMSF=8.423e-006|Dipole=-0.027267,0.0016897,0.0921939|PG=C01 [ X(C9H12O2)]||@ We find comfort among those who agree with us -- growth among those who don't. -- Frank A. Clark Job cpu time: 0 days 0 hours 0 minutes 18.0 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 31 13:45:17 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\2\at3815optPM6endo.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,2.0310239279,0.6787002558,-0.7050769079 C,0,1.1020812625,1.3497882057,0.0827558021 C,0,1.0842217105,-1.3594195145,0.1281583144 C,0,2.0217196474,-0.7274134271,-0.68153232 H,0,2.6328560848,1.2076540422,-1.4371837619 H,0,0.9502708801,2.4229517147,-0.0288713774 H,0,0.9181025469,-2.433587071,0.0523990483 H,0,2.6163069365,-1.2884841534,-1.3954276294 C,0,0.6904583795,-0.7502533234,1.4495954229 H,0,1.4028467946,-1.1139116786,2.219425095 H,0,-0.3050165418,-1.1284181177,1.7578231412 C,0,0.700649672,0.790462925,1.4237876353 H,0,1.4180158557,1.1702341401,2.1811145072 H,0,-0.2896426049,1.1918791466,1.7190275329 C,0,-2.3634546363,0.0221380685,0.3459939469 C,0,-0.6190956304,0.688397376,-1.012124857 C,0,-0.6284315215,-0.7122382116,-0.9887449871 H,0,-3.4036434065,0.023137439,-0.0061856663 H,0,-0.3503309053,1.3900283625,-1.7787606402 H,0,-0.3691021569,-1.4426611207,-1.7313446455 H,0,-2.225919182,0.0394313846,1.434770744 O,0,-1.7044220945,-1.1564034899,-0.1889130244 O,0,-1.6889880182,1.1732880471,-0.2278793732 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3907 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4063 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0853 calculate D2E/DX2 analytically ! ! R4 R(2,6) 1.0896 calculate D2E/DX2 analytically ! ! R5 R(2,12) 1.5074 calculate D2E/DX2 analytically ! ! R6 R(2,16) 2.1444 calculate D2E/DX2 analytically ! ! R7 R(2,19) 2.3614 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.3907 calculate D2E/DX2 analytically ! ! R9 R(3,7) 1.0896 calculate D2E/DX2 analytically ! ! R10 R(3,9) 1.5074 calculate D2E/DX2 analytically ! ! R11 R(3,17) 2.1446 calculate D2E/DX2 analytically ! ! R12 R(3,20) 2.3615 calculate D2E/DX2 analytically ! ! R13 R(4,8) 1.0853 calculate D2E/DX2 analytically ! ! R14 R(7,20) 2.4126 calculate D2E/DX2 analytically ! ! R15 R(9,10) 1.1101 calculate D2E/DX2 analytically ! ! R16 R(9,11) 1.1086 calculate D2E/DX2 analytically ! ! R17 R(9,12) 1.541 calculate D2E/DX2 analytically ! ! R18 R(12,13) 1.1101 calculate D2E/DX2 analytically ! ! R19 R(12,14) 1.1086 calculate D2E/DX2 analytically ! ! R20 R(15,18) 1.0982 calculate D2E/DX2 analytically ! ! R21 R(15,21) 1.0976 calculate D2E/DX2 analytically ! ! R22 R(15,22) 1.4524 calculate D2E/DX2 analytically ! ! R23 R(15,23) 1.4524 calculate D2E/DX2 analytically ! ! R24 R(16,17) 1.4009 calculate D2E/DX2 analytically ! ! R25 R(16,19) 1.0734 calculate D2E/DX2 analytically ! ! R26 R(16,23) 1.4124 calculate D2E/DX2 analytically ! ! R27 R(17,20) 1.0734 calculate D2E/DX2 analytically ! ! R28 R(17,22) 1.4124 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 117.9422 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 121.1548 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 120.1485 calculate D2E/DX2 analytically ! ! A4 A(1,2,6) 120.6853 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 120.1859 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 95.6275 calculate D2E/DX2 analytically ! ! A7 A(1,2,19) 88.4234 calculate D2E/DX2 analytically ! ! A8 A(6,2,12) 114.8024 calculate D2E/DX2 analytically ! ! A9 A(6,2,16) 98.0269 calculate D2E/DX2 analytically ! ! A10 A(6,2,19) 79.4415 calculate D2E/DX2 analytically ! ! A11 A(12,2,16) 97.2402 calculate D2E/DX2 analytically ! ! A12 A(12,2,19) 122.9436 calculate D2E/DX2 analytically ! ! A13 A(4,3,7) 120.6863 calculate D2E/DX2 analytically ! ! A14 A(4,3,9) 120.1881 calculate D2E/DX2 analytically ! ! A15 A(4,3,17) 95.6232 calculate D2E/DX2 analytically ! ! A16 A(4,3,20) 88.4205 calculate D2E/DX2 analytically ! ! A17 A(7,3,9) 114.8045 calculate D2E/DX2 analytically ! ! A18 A(7,3,17) 98.021 calculate D2E/DX2 analytically ! ! A19 A(9,3,17) 97.2377 calculate D2E/DX2 analytically ! ! A20 A(9,3,20) 122.9393 calculate D2E/DX2 analytically ! ! A21 A(1,4,3) 117.9434 calculate D2E/DX2 analytically ! ! A22 A(1,4,8) 120.1476 calculate D2E/DX2 analytically ! ! A23 A(3,4,8) 121.1545 calculate D2E/DX2 analytically ! ! A24 A(3,9,10) 107.9324 calculate D2E/DX2 analytically ! ! A25 A(3,9,11) 109.9038 calculate D2E/DX2 analytically ! ! A26 A(3,9,12) 112.8075 calculate D2E/DX2 analytically ! ! A27 A(10,9,11) 105.7646 calculate D2E/DX2 analytically ! ! A28 A(10,9,12) 109.5664 calculate D2E/DX2 analytically ! ! A29 A(11,9,12) 110.5889 calculate D2E/DX2 analytically ! ! A30 A(2,12,9) 112.808 calculate D2E/DX2 analytically ! ! A31 A(2,12,13) 107.9312 calculate D2E/DX2 analytically ! ! A32 A(2,12,14) 109.9043 calculate D2E/DX2 analytically ! ! A33 A(9,12,13) 109.5658 calculate D2E/DX2 analytically ! ! A34 A(9,12,14) 110.5894 calculate D2E/DX2 analytically ! ! A35 A(13,12,14) 105.7648 calculate D2E/DX2 analytically ! ! A36 A(18,15,21) 115.8999 calculate D2E/DX2 analytically ! ! A37 A(18,15,22) 108.2053 calculate D2E/DX2 analytically ! ! A38 A(18,15,23) 108.2056 calculate D2E/DX2 analytically ! ! A39 A(21,15,22) 108.7399 calculate D2E/DX2 analytically ! ! A40 A(21,15,23) 108.7406 calculate D2E/DX2 analytically ! ! A41 A(22,15,23) 106.6733 calculate D2E/DX2 analytically ! ! A42 A(2,16,17) 107.7701 calculate D2E/DX2 analytically ! ! A43 A(2,16,23) 102.6273 calculate D2E/DX2 analytically ! ! A44 A(17,16,19) 131.845 calculate D2E/DX2 analytically ! ! A45 A(17,16,23) 109.2046 calculate D2E/DX2 analytically ! ! A46 A(19,16,23) 111.2125 calculate D2E/DX2 analytically ! ! A47 A(3,17,16) 107.7634 calculate D2E/DX2 analytically ! ! A48 A(3,17,22) 102.6242 calculate D2E/DX2 analytically ! ! A49 A(16,17,20) 131.8513 calculate D2E/DX2 analytically ! ! A50 A(16,17,22) 109.2058 calculate D2E/DX2 analytically ! ! A51 A(20,17,22) 111.213 calculate D2E/DX2 analytically ! ! A52 A(7,20,17) 84.0822 calculate D2E/DX2 analytically ! ! A53 A(15,22,17) 107.4018 calculate D2E/DX2 analytically ! ! A54 A(15,23,16) 107.4017 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,6) -169.2681 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) 35.2973 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,16) -66.4633 calculate D2E/DX2 analytically ! ! D4 D(4,1,2,19) -92.535 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,6) 0.7941 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,12) -154.6405 calculate D2E/DX2 analytically ! ! D7 D(5,1,2,16) 103.5989 calculate D2E/DX2 analytically ! ! D8 D(5,1,2,19) 77.5272 calculate D2E/DX2 analytically ! ! D9 D(2,1,4,3) -0.0034 calculate D2E/DX2 analytically ! ! D10 D(2,1,4,8) 170.163 calculate D2E/DX2 analytically ! ! D11 D(5,1,4,3) -170.1695 calculate D2E/DX2 analytically ! ! D12 D(5,1,4,8) -0.0031 calculate D2E/DX2 analytically ! ! D13 D(1,2,12,9) -33.6248 calculate D2E/DX2 analytically ! ! D14 D(1,2,12,13) 87.5682 calculate D2E/DX2 analytically ! ! D15 D(1,2,12,14) -157.5423 calculate D2E/DX2 analytically ! ! D16 D(6,2,12,9) 169.5696 calculate D2E/DX2 analytically ! ! D17 D(6,2,12,13) -69.2374 calculate D2E/DX2 analytically ! ! D18 D(6,2,12,14) 45.652 calculate D2E/DX2 analytically ! ! D19 D(16,2,12,9) 67.2262 calculate D2E/DX2 analytically ! ! D20 D(16,2,12,13) -171.5809 calculate D2E/DX2 analytically ! ! D21 D(16,2,12,14) -56.6914 calculate D2E/DX2 analytically ! ! D22 D(19,2,12,9) 76.1918 calculate D2E/DX2 analytically ! ! D23 D(19,2,12,13) -162.6152 calculate D2E/DX2 analytically ! ! D24 D(19,2,12,14) -47.7258 calculate D2E/DX2 analytically ! ! D25 D(1,2,16,17) 58.2632 calculate D2E/DX2 analytically ! ! D26 D(1,2,16,23) 173.4635 calculate D2E/DX2 analytically ! ! D27 D(6,2,16,17) -179.6122 calculate D2E/DX2 analytically ! ! D28 D(6,2,16,23) -64.4119 calculate D2E/DX2 analytically ! ! D29 D(12,2,16,17) -63.1913 calculate D2E/DX2 analytically ! ! D30 D(12,2,16,23) 52.009 calculate D2E/DX2 analytically ! ! D31 D(7,3,4,1) 169.2595 calculate D2E/DX2 analytically ! ! D32 D(7,3,4,8) -0.8029 calculate D2E/DX2 analytically ! ! D33 D(9,3,4,1) -35.2913 calculate D2E/DX2 analytically ! ! D34 D(9,3,4,8) 154.6462 calculate D2E/DX2 analytically ! ! D35 D(17,3,4,1) 66.4641 calculate D2E/DX2 analytically ! ! D36 D(17,3,4,8) -103.5983 calculate D2E/DX2 analytically ! ! D37 D(20,3,4,1) 92.5344 calculate D2E/DX2 analytically ! ! D38 D(20,3,4,8) -77.528 calculate D2E/DX2 analytically ! ! D39 D(4,3,9,10) -87.575 calculate D2E/DX2 analytically ! ! D40 D(4,3,9,11) 157.5354 calculate D2E/DX2 analytically ! ! D41 D(4,3,9,12) 33.6192 calculate D2E/DX2 analytically ! ! D42 D(7,3,9,10) 69.2442 calculate D2E/DX2 analytically ! ! D43 D(7,3,9,11) -45.6454 calculate D2E/DX2 analytically ! ! D44 D(7,3,9,12) -169.5616 calculate D2E/DX2 analytically ! ! D45 D(17,3,9,10) 171.5802 calculate D2E/DX2 analytically ! ! D46 D(17,3,9,11) 56.6906 calculate D2E/DX2 analytically ! ! D47 D(17,3,9,12) -67.2256 calculate D2E/DX2 analytically ! ! D48 D(20,3,9,10) 162.6145 calculate D2E/DX2 analytically ! ! D49 D(20,3,9,11) 47.7249 calculate D2E/DX2 analytically ! ! D50 D(20,3,9,12) -76.1912 calculate D2E/DX2 analytically ! ! D51 D(4,3,17,16) -58.2656 calculate D2E/DX2 analytically ! ! D52 D(4,3,17,22) -173.463 calculate D2E/DX2 analytically ! ! D53 D(7,3,17,16) 179.611 calculate D2E/DX2 analytically ! ! D54 D(7,3,17,22) 64.4135 calculate D2E/DX2 analytically ! ! D55 D(9,3,17,16) 63.1898 calculate D2E/DX2 analytically ! ! D56 D(9,3,17,22) -52.0077 calculate D2E/DX2 analytically ! ! D57 D(17,7,20,3) 42.0988 calculate D2E/DX2 analytically ! ! D58 D(3,9,12,2) 0.0027 calculate D2E/DX2 analytically ! ! D59 D(3,9,12,13) -120.2568 calculate D2E/DX2 analytically ! ! D60 D(3,9,12,14) 123.5418 calculate D2E/DX2 analytically ! ! D61 D(10,9,12,2) 120.2637 calculate D2E/DX2 analytically ! ! D62 D(10,9,12,13) 0.0043 calculate D2E/DX2 analytically ! ! D63 D(10,9,12,14) -116.1972 calculate D2E/DX2 analytically ! ! D64 D(11,9,12,2) -123.535 calculate D2E/DX2 analytically ! ! D65 D(11,9,12,13) 116.2056 calculate D2E/DX2 analytically ! ! D66 D(11,9,12,14) 0.0041 calculate D2E/DX2 analytically ! ! D67 D(18,15,22,17) 119.4929 calculate D2E/DX2 analytically ! ! D68 D(21,15,22,17) -113.8421 calculate D2E/DX2 analytically ! ! D69 D(23,15,22,17) 3.2723 calculate D2E/DX2 analytically ! ! D70 D(18,15,23,16) -119.4958 calculate D2E/DX2 analytically ! ! D71 D(21,15,23,16) 113.8386 calculate D2E/DX2 analytically ! ! D72 D(22,15,23,16) -3.2753 calculate D2E/DX2 analytically ! ! D73 D(2,16,17,3) 0.0012 calculate D2E/DX2 analytically ! ! D74 D(2,16,17,20) -103.4963 calculate D2E/DX2 analytically ! ! D75 D(2,16,17,22) 110.7714 calculate D2E/DX2 analytically ! ! D76 D(19,16,17,3) 103.5081 calculate D2E/DX2 analytically ! ! D77 D(19,16,17,20) 0.0106 calculate D2E/DX2 analytically ! ! D78 D(19,16,17,22) -145.7217 calculate D2E/DX2 analytically ! ! D79 D(23,16,17,3) -110.7753 calculate D2E/DX2 analytically ! ! D80 D(23,16,17,20) 145.7271 calculate D2E/DX2 analytically ! ! D81 D(23,16,17,22) -0.0051 calculate D2E/DX2 analytically ! ! D82 D(2,16,23,15) -112.083 calculate D2E/DX2 analytically ! ! D83 D(17,16,23,15) 2.0734 calculate D2E/DX2 analytically ! ! D84 D(19,16,23,15) 155.3221 calculate D2E/DX2 analytically ! ! D85 D(16,17,20,7) 131.2215 calculate D2E/DX2 analytically ! ! D86 D(22,17,20,7) -83.5545 calculate D2E/DX2 analytically ! ! D87 D(3,17,22,15) 112.0825 calculate D2E/DX2 analytically ! ! D88 D(16,17,22,15) -2.0653 calculate D2E/DX2 analytically ! ! D89 D(20,17,22,15) -155.3283 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.031024 0.678700 -0.705077 2 6 0 1.102081 1.349788 0.082756 3 6 0 1.084222 -1.359420 0.128158 4 6 0 2.021720 -0.727413 -0.681532 5 1 0 2.632856 1.207654 -1.437184 6 1 0 0.950271 2.422952 -0.028871 7 1 0 0.918103 -2.433587 0.052399 8 1 0 2.616307 -1.288484 -1.395428 9 6 0 0.690458 -0.750253 1.449595 10 1 0 1.402847 -1.113912 2.219425 11 1 0 -0.305017 -1.128418 1.757823 12 6 0 0.700650 0.790463 1.423788 13 1 0 1.418016 1.170234 2.181115 14 1 0 -0.289643 1.191879 1.719028 15 6 0 -2.363455 0.022138 0.345994 16 6 0 -0.619096 0.688397 -1.012125 17 6 0 -0.628432 -0.712238 -0.988745 18 1 0 -3.403643 0.023137 -0.006186 19 1 0 -0.350331 1.390028 -1.778761 20 1 0 -0.369102 -1.442661 -1.731345 21 1 0 -2.225919 0.039431 1.434771 22 8 0 -1.704422 -1.156403 -0.188913 23 8 0 -1.688988 1.173288 -0.227879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390674 0.000000 3 C 2.396799 2.709647 0.000000 4 C 1.406342 2.396797 1.390659 0.000000 5 H 1.085345 2.161872 3.382075 2.165406 0.000000 6 H 2.160485 1.089581 3.787999 3.390984 2.508263 7 H 3.390973 3.787968 1.089574 2.160476 4.291605 8 H 2.165399 3.382068 2.161858 1.085348 2.496542 9 C 2.912325 2.539263 1.507425 2.512864 3.992468 10 H 3.487230 3.275001 2.129599 2.991310 4.502597 11 H 3.845600 3.305644 2.153869 3.394843 4.929138 12 C 2.512857 1.507434 2.539247 2.912309 3.477446 13 H 2.991235 2.129592 3.274934 3.487158 3.816978 14 H 3.394868 2.153884 3.305676 3.845617 4.301502 15 C 4.565881 3.720469 3.720568 4.565894 5.435834 16 C 2.667865 2.144447 2.897428 3.014584 3.320466 17 C 3.014611 2.897368 2.144644 2.667941 3.810916 18 H 5.518498 4.697815 4.697919 5.518513 6.315866 19 H 2.707330 2.361433 3.640569 3.363643 3.008212 20 H 3.363630 3.640483 2.361531 2.707344 4.015278 21 H 4.807201 3.823685 3.823749 4.807206 5.763728 22 O 4.193756 3.772434 2.813945 3.782967 5.094991 23 O 3.782965 2.813843 3.772541 4.193783 4.487977 6 7 8 9 10 6 H 0.000000 7 H 4.857325 0.000000 8 H 4.291609 2.508259 0.000000 9 C 3.510356 2.199453 3.477462 0.000000 10 H 4.215337 2.583123 3.817083 1.110127 0.000000 11 H 4.168963 2.471428 4.301481 1.108595 1.769204 12 C 2.199443 3.510341 3.992460 1.540966 2.180083 13 H 2.583046 4.215314 4.502538 2.180076 2.284517 14 H 2.471452 4.168969 4.929156 2.192047 2.903720 15 C 4.109161 4.109185 5.435835 3.337800 4.357222 16 C 2.537396 3.639090 3.810881 3.137629 4.216573 17 C 3.639104 2.537477 3.320509 2.772439 3.818349 18 H 4.971538 4.971561 6.315865 4.413513 5.417432 19 H 2.412594 4.425167 4.015260 4.010777 5.032776 20 H 4.425169 2.412586 3.008202 3.423518 4.342403 21 H 4.232210 4.232215 5.763726 3.021437 3.887650 22 O 4.459237 2.926955 4.487964 2.930038 3.931541 23 O 2.926935 4.459263 5.095003 3.489369 4.558511 11 12 13 14 15 11 H 0.000000 12 C 2.192042 0.000000 13 H 2.903759 1.110128 0.000000 14 H 2.320672 1.108594 1.769206 0.000000 15 C 2.748492 3.337768 4.357214 2.748493 0.000000 16 C 3.327473 2.772330 3.818215 2.796646 2.308934 17 C 2.796684 3.137655 4.216593 3.327533 2.308927 18 H 3.746905 4.413483 5.417427 3.746908 1.098191 19 H 4.341895 3.423500 4.342346 3.503922 3.230847 20 H 3.503876 4.010745 5.032728 4.341910 3.230853 21 H 2.271146 3.021419 3.887674 2.271146 1.097565 22 O 2.397687 3.489336 4.558497 3.340100 1.452381 23 O 3.340096 2.930005 3.931505 2.397699 1.452371 16 17 18 19 20 16 C 0.000000 17 C 1.400862 0.000000 18 H 3.034500 3.034469 0.000000 19 H 1.073430 2.262960 3.785912 0.000000 20 H 2.263003 1.073417 3.785919 2.833148 0.000000 21 H 2.998389 2.998400 1.861090 3.958374 3.958365 22 O 2.293229 1.412363 2.076550 3.293250 2.060126 23 O 1.412384 2.293230 2.076545 2.060149 3.293281 21 22 23 21 H 0.000000 22 O 2.082866 0.000000 23 O 2.082866 2.330069 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 -2.023401 -0.703219 -0.702536 2 6 0 -1.094081 -1.354821 0.101051 3 6 0 -1.094213 1.354826 0.101023 4 6 0 -2.023435 0.703122 -0.702571 5 1 0 -2.618037 -1.248358 -1.428626 6 1 0 -0.934675 -2.428674 0.008222 7 1 0 -0.934757 2.428652 0.008053 8 1 0 -2.618064 1.248185 -1.428728 9 6 0 -0.703162 0.770529 1.434441 10 1 0 -1.421809 1.142305 2.194515 11 1 0 0.288239 1.160410 1.741200 12 6 0 -0.703122 -0.770437 1.434470 13 1 0 -1.421809 -1.142212 2.194507 14 1 0 0.288273 -1.160263 1.741314 15 6 0 2.361299 0.000037 0.359113 16 6 0 0.628246 -0.700467 -0.996246 17 6 0 0.628281 0.700395 -0.996353 18 1 0 3.403242 0.000040 0.012157 19 1 0 0.367973 -1.416622 -1.752309 20 1 0 0.367933 1.416527 -1.752394 21 1 0 2.218368 0.000088 1.447332 22 8 0 1.697272 1.165043 -0.198775 23 8 0 1.697309 -1.165026 -0.198675 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8999853 1.0978208 1.0232067 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.3651650111 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\2\at3815optPM6endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.543300631949E-02 A.U. after 2 cycles NFock= 1 Conv=0.30D-09 -V/T= 0.9999 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=2.54D-01 Max=4.37D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.12D-02 Max=2.79D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=5.22D-03 Max=5.71D-02 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=9.30D-04 Max=1.13D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=2.37D-04 Max=3.21D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=4.54D-05 Max=4.63D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=7.17D-06 Max=5.71D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=1.05D-06 Max=8.54D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 48 RMS=1.23D-07 Max=1.24D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 7 RMS=1.73D-08 Max=1.62D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=4.05D-09 Max=6.86D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 83.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16990 -1.08388 -1.06195 -0.97186 -0.94749 Alpha occ. eigenvalues -- -0.94382 -0.87095 -0.80574 -0.78358 -0.76468 Alpha occ. eigenvalues -- -0.65774 -0.64637 -0.62452 -0.59962 -0.57201 Alpha occ. eigenvalues -- -0.57093 -0.55800 -0.52432 -0.50339 -0.50086 Alpha occ. eigenvalues -- -0.49231 -0.48980 -0.47426 -0.46325 -0.43306 Alpha occ. eigenvalues -- -0.42410 -0.42274 -0.39272 -0.30819 -0.30189 Alpha virt. eigenvalues -- 0.01161 0.01458 0.05898 0.07900 0.08624 Alpha virt. eigenvalues -- 0.10959 0.15053 0.15320 0.15899 0.16613 Alpha virt. eigenvalues -- 0.17783 0.17930 0.18452 0.18523 0.19413 Alpha virt. eigenvalues -- 0.20263 0.20760 0.20875 0.21392 0.21796 Alpha virt. eigenvalues -- 0.22341 0.23072 0.23449 0.23711 0.23925 Alpha virt. eigenvalues -- 0.23990 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.201396 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.080776 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.080809 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.201360 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.857866 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.870180 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.870178 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.857868 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.258251 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.862201 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.857454 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.258257 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.862203 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.857455 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.791312 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.993098 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.993117 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.871851 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.823252 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.823245 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.876213 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.425821 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.425838 Mulliken charges: 1 1 C -0.201396 2 C -0.080776 3 C -0.080809 4 C -0.201360 5 H 0.142134 6 H 0.129820 7 H 0.129822 8 H 0.142132 9 C -0.258251 10 H 0.137799 11 H 0.142546 12 C -0.258257 13 H 0.137797 14 H 0.142545 15 C 0.208688 16 C 0.006902 17 C 0.006883 18 H 0.128149 19 H 0.176748 20 H 0.176755 21 H 0.123787 22 O -0.425821 23 O -0.425838 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.059262 2 C 0.049044 3 C 0.049014 4 C -0.059228 9 C 0.022093 12 C 0.022086 15 C 0.460624 16 C 0.183650 17 C 0.183638 22 O -0.425821 23 O -0.425838 APT charges: 1 1 C -0.239854 2 C -0.040481 3 C -0.040526 4 C -0.239760 5 H 0.168968 6 H 0.120373 7 H 0.120358 8 H 0.168957 9 C -0.258933 10 H 0.131510 11 H 0.127615 12 C -0.258927 13 H 0.131504 14 H 0.127618 15 C 0.403173 16 C 0.173733 17 C 0.173840 18 H 0.102907 19 H 0.142980 20 H 0.142968 21 H 0.065664 22 O -0.611927 23 O -0.611858 Sum of APT charges = -0.00010 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.070886 2 C 0.079892 3 C 0.079832 4 C -0.070803 9 C 0.000192 12 C 0.000196 15 C 0.571744 16 C 0.316713 17 C 0.316808 22 O -0.611927 23 O -0.611858 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0681 Y= 0.0001 Z= 0.2347 Tot= 0.2444 N-N= 3.833651650111D+02 E-N=-6.904642285975D+02 KE=-3.754906062274D+01 Exact polarizability: 100.995 0.003 86.916 7.307 0.000 62.031 Approx polarizability: 81.506 0.003 83.843 10.171 -0.001 46.270 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -959.1992 -2.8351 -2.0619 -0.5133 -0.0082 1.0450 Low frequencies --- 3.8778 90.7801 111.9171 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 15.9813100 7.8648488 13.0161882 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -959.1992 90.7801 111.9171 Red. masses -- 6.6457 4.4315 5.2242 Frc consts -- 3.6025 0.0215 0.0386 IR Inten -- 15.7878 0.2219 0.7032 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.11 -0.05 0.08 -0.07 0.02 0.09 0.06 -0.09 2 6 0.31 0.07 -0.12 0.20 0.07 0.01 0.23 0.09 -0.19 3 6 0.31 -0.07 -0.12 -0.20 0.07 -0.01 -0.23 0.09 0.19 4 6 -0.04 -0.11 -0.05 -0.08 -0.07 -0.02 -0.09 0.06 0.09 5 1 -0.15 -0.05 0.16 0.13 -0.17 0.05 0.15 0.07 -0.14 6 1 0.01 0.02 -0.02 0.29 0.07 0.07 0.23 0.09 -0.21 7 1 0.01 -0.02 -0.02 -0.29 0.07 -0.07 -0.23 0.09 0.21 8 1 -0.15 0.05 0.16 -0.13 -0.17 -0.05 -0.15 0.07 0.14 9 6 -0.01 0.00 0.02 -0.08 0.15 -0.02 0.00 -0.01 0.06 10 1 -0.04 0.02 -0.04 -0.07 0.10 0.01 0.15 -0.07 0.23 11 1 -0.01 -0.01 0.07 -0.10 0.26 -0.08 0.06 -0.03 -0.09 12 6 -0.01 0.00 0.02 0.08 0.15 0.02 0.00 -0.01 -0.06 13 1 -0.04 -0.02 -0.04 0.07 0.10 -0.01 -0.15 -0.07 -0.23 14 1 -0.01 0.01 0.07 0.10 0.26 0.08 -0.06 -0.03 0.09 15 6 -0.02 0.00 -0.01 0.00 -0.18 0.00 0.00 0.02 0.00 16 6 -0.26 -0.14 0.19 -0.05 0.04 -0.06 -0.05 -0.11 0.10 17 6 -0.26 0.14 0.19 0.05 0.04 0.06 0.05 -0.11 -0.10 18 1 -0.02 0.00 -0.01 0.00 -0.13 0.00 0.00 -0.05 0.00 19 1 0.30 0.13 -0.28 -0.03 0.16 -0.18 0.21 -0.12 -0.01 20 1 0.30 -0.13 -0.28 0.03 0.16 0.18 -0.21 -0.12 0.01 21 1 -0.01 0.00 -0.01 0.00 -0.32 0.00 0.00 0.20 0.00 22 8 0.00 -0.01 -0.01 0.01 -0.09 0.17 0.03 -0.03 -0.18 23 8 0.00 0.01 -0.01 -0.01 -0.09 -0.17 -0.03 -0.03 0.18 4 5 6 A A A Frequencies -- 166.4951 207.8586 214.4937 Red. masses -- 2.4615 4.3844 1.9833 Frc consts -- 0.0402 0.1116 0.0538 IR Inten -- 8.9419 9.8816 0.0535 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.04 -0.07 0.00 0.03 -0.03 0.06 0.02 2 6 0.04 0.00 0.00 0.01 0.00 -0.08 -0.01 0.03 -0.01 3 6 0.04 0.00 0.00 0.01 0.00 -0.08 0.01 0.03 0.01 4 6 0.01 0.00 0.04 -0.07 0.00 0.03 0.03 0.06 -0.02 5 1 -0.02 0.00 0.06 -0.17 0.00 0.11 -0.08 0.07 0.06 6 1 0.05 0.00 -0.01 -0.01 0.00 -0.10 -0.10 0.02 -0.01 7 1 0.05 0.00 -0.01 -0.01 0.00 -0.10 0.10 0.02 0.01 8 1 -0.02 0.00 0.06 -0.17 0.00 0.11 0.08 0.07 -0.06 9 6 0.08 0.00 -0.01 0.20 0.00 -0.13 -0.15 0.01 0.05 10 1 0.08 -0.01 0.00 0.32 0.00 -0.03 -0.41 -0.19 -0.09 11 1 0.07 0.02 -0.02 0.24 0.01 -0.27 -0.30 0.17 0.29 12 6 0.08 0.00 -0.01 0.20 0.00 -0.13 0.15 0.01 -0.05 13 1 0.08 0.01 0.00 0.32 0.00 -0.03 0.41 -0.19 0.09 14 1 0.07 -0.02 -0.02 0.24 -0.01 -0.27 0.30 0.17 -0.29 15 6 -0.22 0.00 0.20 -0.01 0.00 0.01 0.00 0.01 0.00 16 6 0.00 0.00 -0.07 0.02 0.00 -0.04 0.02 -0.08 0.01 17 6 0.00 0.00 -0.07 0.02 0.00 -0.04 -0.02 -0.08 -0.01 18 1 -0.09 0.00 0.61 -0.09 0.00 -0.25 0.00 0.06 0.00 19 1 0.01 0.00 -0.07 0.09 -0.01 -0.05 0.04 -0.11 0.03 20 1 0.01 0.00 -0.07 0.09 0.01 -0.05 -0.04 -0.11 -0.03 21 1 -0.65 0.00 0.15 0.27 0.00 0.05 0.00 0.01 0.00 22 8 -0.01 0.00 -0.07 -0.15 0.01 0.19 -0.06 -0.02 0.00 23 8 -0.01 0.00 -0.07 -0.15 -0.01 0.19 0.06 -0.02 0.00 7 8 9 A A A Frequencies -- 226.8019 258.4246 357.8225 Red. masses -- 4.7477 4.7859 2.7922 Frc consts -- 0.1439 0.1883 0.2106 IR Inten -- 0.4107 0.8414 1.8029 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.07 -0.03 0.24 0.00 -0.07 -0.06 0.00 0.13 2 6 -0.01 0.04 -0.02 0.09 -0.01 0.09 0.11 0.02 -0.05 3 6 0.01 0.04 0.02 0.09 0.01 0.09 0.11 -0.02 -0.05 4 6 -0.01 0.07 0.03 0.24 0.00 -0.07 -0.06 0.00 0.13 5 1 0.04 0.09 -0.07 0.40 0.01 -0.21 -0.18 0.00 0.23 6 1 -0.04 0.04 0.00 0.11 -0.01 0.12 0.26 0.05 -0.14 7 1 0.04 0.04 0.00 0.11 0.01 0.12 0.26 -0.05 -0.14 8 1 -0.04 0.09 0.07 0.40 -0.01 -0.21 -0.18 0.00 0.23 9 6 0.12 0.04 -0.02 -0.01 0.00 0.11 -0.11 0.00 0.02 10 1 0.31 0.18 0.09 -0.06 0.00 0.06 -0.30 -0.01 -0.15 11 1 0.22 -0.09 -0.18 -0.02 -0.01 0.17 -0.19 0.00 0.24 12 6 -0.12 0.04 0.02 -0.01 0.00 0.11 -0.11 0.00 0.02 13 1 -0.31 0.18 -0.09 -0.06 0.00 0.06 -0.30 0.01 -0.15 14 1 -0.22 -0.09 0.19 -0.02 0.01 0.17 -0.19 0.00 0.24 15 6 0.00 0.06 0.00 -0.10 0.00 -0.09 0.01 0.00 -0.02 16 6 0.07 -0.16 0.01 -0.05 0.00 -0.12 0.11 0.01 -0.13 17 6 -0.07 -0.16 -0.01 -0.05 0.00 -0.12 0.11 -0.01 -0.13 18 1 0.00 0.31 0.00 -0.16 0.00 -0.28 -0.01 0.00 -0.09 19 1 0.11 -0.22 0.06 -0.02 0.00 -0.13 0.13 0.00 -0.13 20 1 -0.11 -0.22 -0.06 -0.02 0.00 -0.13 0.13 0.00 -0.13 21 1 0.00 -0.08 0.00 0.09 0.00 -0.07 0.08 0.00 -0.01 22 8 -0.25 -0.02 0.13 -0.19 0.01 0.04 -0.02 0.01 0.03 23 8 0.25 -0.02 -0.13 -0.19 -0.01 0.04 -0.02 -0.01 0.03 10 11 12 A A A Frequencies -- 452.5473 517.8583 558.1818 Red. masses -- 2.6284 4.4179 4.9164 Frc consts -- 0.3172 0.6980 0.9025 IR Inten -- 1.7742 0.6694 0.0530 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 0.00 0.15 -0.16 -0.13 -0.04 -0.03 -0.11 -0.16 2 6 0.08 0.02 -0.04 -0.04 -0.03 -0.13 -0.08 -0.05 -0.05 3 6 -0.08 0.02 0.04 0.04 -0.03 0.13 0.08 -0.05 0.05 4 6 0.14 0.00 -0.15 0.16 -0.13 0.04 0.03 -0.11 0.15 5 1 -0.42 -0.06 0.43 -0.37 -0.06 0.10 0.07 0.00 -0.30 6 1 0.03 0.01 -0.07 0.09 -0.01 -0.01 -0.11 -0.07 0.11 7 1 -0.03 0.01 0.07 -0.09 -0.01 0.01 0.11 -0.07 -0.11 8 1 0.42 -0.06 -0.43 0.37 -0.06 -0.10 -0.07 0.00 0.30 9 6 0.00 -0.05 -0.01 0.04 0.17 0.17 0.02 0.09 0.09 10 1 0.12 -0.05 0.10 0.10 0.14 0.23 -0.10 0.05 0.01 11 1 0.06 -0.08 -0.13 0.06 0.12 0.17 -0.04 0.10 0.24 12 6 0.00 -0.05 0.01 -0.04 0.17 -0.17 -0.02 0.09 -0.09 13 1 -0.12 -0.05 -0.10 -0.10 0.14 -0.23 0.10 0.05 -0.01 14 1 -0.06 -0.08 0.13 -0.06 0.12 -0.17 0.04 0.10 -0.24 15 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 16 6 -0.10 0.01 0.08 0.12 -0.01 -0.13 -0.23 0.00 0.22 17 6 0.10 0.01 -0.08 -0.12 -0.01 0.13 0.23 0.00 -0.22 18 1 0.00 0.02 0.00 0.00 0.02 0.00 0.00 -0.02 0.00 19 1 -0.04 0.03 0.03 0.16 0.03 -0.16 -0.25 -0.05 0.24 20 1 0.04 0.03 -0.03 -0.16 0.03 0.16 0.25 -0.05 -0.24 21 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 22 8 -0.02 0.02 0.03 0.01 -0.01 -0.04 -0.02 0.04 0.08 23 8 0.02 0.02 -0.03 -0.01 -0.01 0.04 0.02 0.04 -0.08 13 14 15 A A A Frequencies -- 571.8375 696.3178 770.5354 Red. masses -- 5.9359 6.8908 5.6681 Frc consts -- 1.1436 1.9685 1.9828 IR Inten -- 1.9430 0.6822 4.7910 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 0.02 -0.16 -0.01 0.00 -0.01 -0.06 -0.04 -0.03 2 6 -0.03 0.35 0.03 0.00 0.02 -0.01 -0.04 0.07 0.02 3 6 -0.03 -0.35 0.03 0.00 -0.02 -0.01 0.04 0.07 -0.02 4 6 -0.15 -0.02 -0.16 -0.01 0.00 -0.01 0.06 -0.04 0.03 5 1 0.00 -0.19 -0.10 -0.01 -0.01 0.00 0.00 -0.03 -0.08 6 1 0.02 0.33 0.04 0.05 0.03 -0.04 0.31 0.13 -0.18 7 1 0.02 -0.33 0.04 0.05 -0.03 -0.04 -0.31 0.13 0.18 8 1 0.00 0.19 -0.11 -0.01 0.01 0.00 0.00 -0.03 0.08 9 6 0.05 -0.04 0.19 0.02 0.00 -0.01 0.01 -0.02 -0.03 10 1 0.16 0.12 0.20 -0.03 -0.03 -0.03 -0.09 -0.04 -0.11 11 1 0.09 0.05 -0.02 -0.02 0.05 0.04 -0.02 -0.03 0.08 12 6 0.05 0.04 0.19 0.02 0.00 -0.01 -0.01 -0.02 0.03 13 1 0.16 -0.12 0.20 -0.03 0.03 -0.03 0.09 -0.04 0.11 14 1 0.09 -0.05 -0.02 -0.02 -0.05 0.04 0.02 -0.04 -0.07 15 6 0.01 0.00 0.01 -0.22 0.00 -0.18 0.00 -0.17 0.00 16 6 0.07 0.00 -0.09 0.14 -0.02 0.14 0.12 0.25 0.17 17 6 0.07 0.00 -0.09 0.14 0.02 0.14 -0.12 0.25 -0.17 18 1 0.02 0.00 0.01 -0.24 0.00 -0.19 0.00 0.13 0.00 19 1 0.11 -0.03 -0.08 -0.17 0.31 -0.08 0.14 0.27 0.15 20 1 0.11 0.03 -0.08 -0.17 -0.31 -0.08 -0.15 0.27 -0.15 21 1 0.02 0.00 0.01 -0.36 0.00 -0.21 0.00 0.09 0.00 22 8 0.01 -0.01 0.01 0.01 0.37 0.00 -0.16 -0.15 -0.10 23 8 0.01 0.00 0.01 0.01 -0.37 0.00 0.16 -0.15 0.10 16 17 18 A A A Frequencies -- 772.0575 792.4412 829.4481 Red. masses -- 1.2637 1.1543 2.3443 Frc consts -- 0.4438 0.4271 0.9503 IR Inten -- 8.7719 63.8715 11.0530 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.01 -0.03 -0.01 0.05 -0.10 -0.07 -0.06 2 6 0.00 0.04 -0.01 0.02 0.02 -0.02 -0.03 0.12 0.02 3 6 0.00 -0.04 -0.01 0.02 -0.02 -0.02 0.03 0.12 -0.02 4 6 -0.01 0.01 -0.01 -0.03 0.01 0.05 0.10 -0.07 0.06 5 1 0.07 -0.01 -0.07 0.33 0.05 -0.30 0.02 -0.03 -0.16 6 1 0.06 0.05 -0.04 0.39 0.09 -0.24 0.30 0.17 -0.13 7 1 0.06 -0.05 -0.04 0.39 -0.09 -0.24 -0.30 0.17 0.13 8 1 0.07 0.01 -0.07 0.33 -0.05 -0.30 -0.02 -0.03 0.16 9 6 0.09 0.00 -0.02 -0.02 0.01 -0.01 0.03 -0.04 -0.10 10 1 -0.30 -0.25 -0.22 0.11 0.09 0.06 -0.16 -0.05 -0.24 11 1 -0.15 0.24 0.31 0.06 -0.09 -0.12 -0.04 -0.05 0.09 12 6 0.09 0.00 -0.02 -0.02 -0.01 -0.01 -0.03 -0.04 0.10 13 1 -0.30 0.25 -0.23 0.11 -0.09 0.06 0.16 -0.05 0.24 14 1 -0.15 -0.24 0.31 0.06 0.09 -0.12 0.04 -0.05 -0.09 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 16 6 -0.02 0.02 0.03 -0.02 0.02 0.03 -0.07 -0.07 -0.05 17 6 -0.02 -0.02 0.03 -0.02 -0.02 0.03 0.07 -0.07 0.05 18 1 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 0.05 0.00 19 1 -0.22 -0.08 0.20 -0.11 -0.01 0.08 0.25 0.10 -0.32 20 1 -0.22 0.08 0.20 -0.11 0.01 0.08 -0.25 0.10 0.32 21 1 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 22 8 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.01 0.02 0.01 23 8 -0.01 0.02 -0.01 0.00 0.00 0.00 -0.01 0.02 -0.01 19 20 21 A A A Frequencies -- 858.9074 860.6540 933.3002 Red. masses -- 1.3222 1.1745 1.7244 Frc consts -- 0.5747 0.5126 0.8850 IR Inten -- 20.4792 19.4889 3.0790 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.03 -0.02 -0.05 0.01 0.03 -0.01 0.04 0.12 2 6 0.01 0.07 -0.01 -0.03 -0.03 0.02 -0.01 -0.08 0.01 3 6 -0.01 0.07 0.01 -0.03 0.02 0.01 0.01 -0.08 -0.01 4 6 0.03 -0.03 0.02 -0.05 -0.01 0.03 0.01 0.04 -0.12 5 1 0.02 -0.04 -0.05 0.28 0.06 -0.28 0.31 0.08 -0.18 6 1 0.19 0.10 -0.09 -0.16 -0.05 0.03 0.43 0.02 -0.30 7 1 -0.20 0.10 0.09 -0.16 0.04 0.03 -0.43 0.02 0.30 8 1 -0.01 -0.04 0.04 0.28 -0.06 -0.28 -0.31 0.08 0.18 9 6 0.00 -0.02 -0.01 0.03 0.01 0.00 0.06 0.03 0.04 10 1 -0.01 -0.06 0.01 -0.08 -0.13 -0.02 -0.07 0.04 -0.07 11 1 0.00 -0.03 0.00 -0.05 0.12 0.09 -0.01 0.06 0.20 12 6 0.00 -0.02 0.01 0.03 -0.01 0.00 -0.06 0.03 -0.04 13 1 0.00 -0.06 -0.01 -0.08 0.13 -0.02 0.07 0.04 0.07 14 1 0.00 -0.04 0.01 -0.05 -0.12 0.09 0.01 0.06 -0.20 15 6 0.00 0.02 0.00 0.01 0.00 0.00 0.00 0.03 0.00 16 6 0.06 -0.01 -0.02 0.00 -0.02 -0.01 -0.02 -0.02 0.01 17 6 -0.06 -0.01 0.02 0.00 0.02 -0.01 0.02 -0.02 -0.01 18 1 0.00 -0.08 0.00 0.01 0.00 0.00 0.00 0.03 0.00 19 1 -0.41 -0.27 0.40 0.37 0.17 -0.33 -0.05 0.01 -0.01 20 1 0.43 -0.28 -0.41 0.35 -0.16 -0.31 0.05 0.01 0.01 21 1 0.00 -0.04 0.00 0.02 0.00 0.00 0.00 0.02 0.00 22 8 0.03 0.01 0.02 0.01 0.00 0.00 0.00 -0.01 0.00 23 8 -0.03 0.01 -0.02 0.01 0.00 0.00 0.00 -0.01 0.00 22 23 24 A A A Frequencies -- 945.8579 957.8780 978.2257 Red. masses -- 1.4045 1.4637 2.1228 Frc consts -- 0.7403 0.7912 1.1968 IR Inten -- 0.1629 1.4319 45.9813 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 -0.06 -0.10 -0.03 0.07 0.01 0.00 -0.01 2 6 -0.06 -0.05 0.01 0.01 0.04 0.00 0.00 0.01 0.00 3 6 -0.06 0.05 0.01 -0.01 0.04 0.00 0.00 0.01 0.00 4 6 0.02 0.01 -0.06 0.10 -0.03 -0.07 -0.01 0.00 0.01 5 1 -0.25 -0.01 0.16 0.40 0.01 -0.38 -0.03 -0.02 0.04 6 1 0.41 0.05 -0.32 -0.26 -0.02 0.14 -0.05 0.00 0.05 7 1 0.41 -0.05 -0.32 0.26 -0.02 -0.14 0.05 0.00 -0.05 8 1 -0.25 0.01 0.16 -0.40 0.01 0.38 0.03 -0.02 -0.04 9 6 0.03 0.05 0.05 -0.06 -0.01 0.02 0.00 0.00 0.01 10 1 -0.01 -0.08 0.08 0.13 -0.03 0.18 0.03 -0.02 0.03 11 1 -0.02 0.15 0.05 0.03 -0.04 -0.18 0.00 -0.02 0.00 12 6 0.03 -0.05 0.05 0.06 -0.01 -0.02 0.00 0.00 -0.01 13 1 -0.01 0.08 0.08 -0.13 -0.03 -0.18 -0.03 -0.02 -0.03 14 1 -0.02 -0.15 0.05 -0.03 -0.04 0.18 0.00 -0.02 0.00 15 6 0.02 0.00 0.01 0.00 -0.01 0.00 0.00 0.23 0.00 16 6 -0.01 0.01 0.02 0.00 0.01 -0.01 -0.03 0.01 -0.03 17 6 -0.01 -0.01 0.02 0.00 0.01 0.01 0.03 0.01 0.03 18 1 0.02 0.00 0.01 0.00 0.01 0.00 0.00 0.56 0.00 19 1 0.13 0.18 -0.19 0.02 0.03 -0.03 -0.43 0.29 -0.14 20 1 0.13 -0.18 -0.19 -0.02 0.03 0.03 0.43 0.29 0.14 21 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.06 0.00 22 8 -0.01 -0.01 -0.01 -0.01 0.00 -0.01 0.01 -0.13 -0.01 23 8 -0.01 0.01 -0.01 0.01 0.00 0.01 -0.01 -0.13 0.01 25 26 27 A A A Frequencies -- 986.9176 1001.0017 1008.2489 Red. masses -- 1.4889 2.3661 1.6367 Frc consts -- 0.8545 1.3969 0.9803 IR Inten -- 1.2126 10.6416 2.0293 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.04 0.02 -0.01 0.02 -0.02 0.05 2 6 0.00 0.00 0.00 0.02 -0.07 -0.09 0.06 0.07 -0.01 3 6 0.00 0.00 0.00 0.02 0.07 -0.09 -0.06 0.07 0.01 4 6 0.00 0.00 0.00 -0.04 -0.02 -0.01 -0.02 -0.02 -0.05 5 1 0.00 0.00 0.00 0.01 0.13 -0.14 0.15 -0.20 0.07 6 1 0.00 0.00 -0.01 -0.33 -0.11 -0.25 -0.28 -0.02 0.25 7 1 0.00 0.00 -0.01 -0.33 0.11 -0.25 0.28 -0.02 -0.25 8 1 0.00 0.00 0.00 0.01 -0.13 -0.14 -0.15 -0.20 -0.07 9 6 0.00 0.00 0.00 0.03 0.16 0.13 0.13 -0.01 0.04 10 1 0.01 0.01 0.01 0.04 0.24 0.05 -0.15 -0.12 -0.14 11 1 0.00 0.01 0.00 0.03 0.13 0.09 0.01 -0.13 0.43 12 6 0.00 0.00 0.00 0.03 -0.16 0.13 -0.13 -0.01 -0.04 13 1 0.01 -0.01 0.01 0.04 -0.24 0.05 0.15 -0.12 0.14 14 1 0.00 -0.01 0.00 0.03 -0.13 0.09 -0.01 -0.13 -0.43 15 6 -0.13 0.00 0.14 -0.03 0.00 -0.03 0.00 -0.01 0.00 16 6 0.01 0.00 0.00 0.01 -0.01 -0.03 0.01 0.01 0.00 17 6 0.01 0.00 0.00 0.01 0.01 -0.03 -0.01 0.01 0.00 18 1 -0.32 0.00 -0.62 -0.02 0.00 0.00 0.00 -0.01 0.00 19 1 -0.01 0.01 0.00 -0.09 -0.26 0.24 0.01 -0.02 0.02 20 1 -0.01 -0.01 0.00 -0.09 0.26 0.24 -0.01 -0.02 -0.02 21 1 0.66 0.00 0.18 -0.06 0.00 -0.03 0.00 -0.01 0.00 22 8 0.03 0.00 -0.04 0.01 0.01 0.02 0.00 0.00 0.00 23 8 0.03 0.00 -0.04 0.01 -0.01 0.02 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1029.7522 1045.1139 1052.9732 Red. masses -- 1.0699 1.8261 2.1231 Frc consts -- 0.6685 1.1752 1.3869 IR Inten -- 0.3703 41.1982 14.0627 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 0.00 2 6 0.00 0.01 0.01 0.02 0.00 -0.03 -0.08 0.08 0.11 3 6 0.00 0.01 -0.01 0.02 0.00 -0.03 0.08 0.08 -0.11 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 5 1 0.00 -0.02 0.01 0.02 0.02 -0.03 0.08 -0.30 0.21 6 1 0.01 0.01 0.01 -0.16 -0.03 0.01 0.23 0.12 -0.05 7 1 -0.01 0.01 -0.01 -0.16 0.03 0.01 -0.23 0.12 0.05 8 1 0.00 -0.02 -0.01 0.02 -0.02 -0.03 -0.08 -0.30 -0.21 9 6 0.00 0.00 0.01 0.00 0.02 0.02 -0.04 -0.01 0.13 10 1 0.01 0.00 0.02 -0.01 0.14 -0.06 0.18 -0.13 0.32 11 1 0.01 -0.02 0.00 0.02 -0.03 0.03 0.08 -0.26 0.04 12 6 0.00 0.00 -0.01 0.00 -0.02 0.02 0.04 -0.01 -0.13 13 1 -0.01 0.00 -0.02 -0.01 -0.14 -0.06 -0.18 -0.13 -0.32 14 1 -0.01 -0.02 0.00 0.02 0.03 0.03 -0.08 -0.26 -0.04 15 6 0.00 0.03 0.00 0.17 0.00 0.14 0.00 -0.04 0.00 16 6 -0.01 0.00 -0.02 0.00 0.03 -0.01 -0.05 -0.02 -0.01 17 6 0.01 0.00 0.02 0.00 -0.03 -0.01 0.05 -0.02 0.01 18 1 0.00 -0.62 0.00 0.14 0.00 0.13 0.00 0.09 0.00 19 1 -0.07 0.06 -0.05 -0.41 0.40 -0.22 0.05 0.01 -0.06 20 1 0.07 0.06 0.05 -0.41 -0.40 -0.22 -0.05 0.01 0.06 21 1 0.00 0.77 0.00 0.16 0.00 0.11 0.00 -0.05 0.00 22 8 -0.02 -0.02 0.02 -0.06 0.05 -0.04 -0.02 0.02 -0.02 23 8 0.02 -0.02 -0.02 -0.06 -0.05 -0.04 0.02 0.02 0.02 31 32 33 A A A Frequencies -- 1068.6735 1086.3589 1108.8337 Red. masses -- 4.2528 3.3619 1.4945 Frc consts -- 2.8616 2.3376 1.0826 IR Inten -- 1.8330 30.9429 2.3770 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 -0.01 0.01 -0.01 0.06 0.06 0.04 2 6 -0.02 0.03 0.02 0.00 -0.03 0.03 0.01 0.07 0.02 3 6 0.02 0.03 -0.02 0.00 0.03 0.03 0.01 -0.07 0.02 4 6 0.00 -0.01 0.00 -0.01 -0.01 -0.01 0.06 -0.06 0.04 5 1 0.03 -0.08 0.03 -0.01 -0.01 0.00 0.04 0.01 0.09 6 1 0.04 0.04 -0.04 0.16 0.00 0.02 -0.22 0.05 -0.27 7 1 -0.04 0.04 0.04 0.16 0.00 0.02 -0.22 -0.05 -0.27 8 1 -0.03 -0.08 -0.03 -0.01 0.01 0.00 0.04 -0.01 0.09 9 6 -0.02 0.00 0.03 -0.01 -0.01 -0.01 -0.05 0.05 -0.04 10 1 0.04 -0.03 0.08 0.02 -0.31 0.18 0.03 -0.28 0.19 11 1 0.02 -0.06 -0.01 -0.04 0.16 -0.11 -0.07 0.35 -0.31 12 6 0.02 0.00 -0.03 -0.01 0.01 -0.01 -0.05 -0.05 -0.04 13 1 -0.04 -0.03 -0.08 0.02 0.31 0.18 0.03 0.28 0.19 14 1 -0.02 -0.06 0.01 -0.04 -0.16 -0.11 -0.07 -0.35 -0.31 15 6 0.00 0.22 0.00 0.12 0.00 0.11 0.00 0.00 0.00 16 6 0.16 -0.03 0.21 -0.15 -0.04 -0.15 0.03 0.00 0.01 17 6 -0.16 -0.03 -0.21 -0.15 0.04 -0.15 0.03 0.00 0.01 18 1 0.00 -0.36 0.00 0.12 0.00 0.16 -0.01 0.00 -0.02 19 1 0.48 0.09 -0.10 0.02 -0.38 0.12 -0.06 0.04 0.01 20 1 -0.48 0.09 0.10 0.02 0.38 0.12 -0.06 -0.04 0.01 21 1 0.00 -0.22 0.00 0.21 0.00 0.10 -0.03 0.00 -0.01 22 8 0.14 -0.05 0.12 0.07 0.17 0.04 -0.02 -0.02 -0.01 23 8 -0.14 -0.05 -0.12 0.07 -0.17 0.04 -0.02 0.02 -0.01 34 35 36 A A A Frequencies -- 1142.5771 1143.5597 1168.6061 Red. masses -- 1.1135 1.4774 2.0583 Frc consts -- 0.8564 1.1383 1.6561 IR Inten -- 1.0344 15.2885 118.7154 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.05 0.04 0.02 0.02 0.01 0.01 2 6 0.01 0.00 -0.02 -0.05 0.06 0.06 -0.01 0.01 -0.02 3 6 -0.01 0.00 0.02 -0.05 -0.06 0.06 -0.01 -0.01 -0.02 4 6 0.00 0.00 0.00 0.05 -0.04 0.02 0.02 -0.01 0.01 5 1 0.01 -0.02 0.01 0.06 -0.11 0.12 -0.13 0.30 -0.08 6 1 -0.05 0.00 -0.09 -0.13 0.07 -0.36 0.03 0.02 0.02 7 1 0.05 0.00 0.09 -0.13 -0.07 -0.36 0.03 -0.02 0.02 8 1 -0.01 -0.02 -0.01 0.06 0.11 0.12 -0.13 -0.30 -0.08 9 6 -0.06 0.00 0.01 0.01 0.04 -0.05 0.01 -0.03 0.01 10 1 -0.01 0.51 -0.20 -0.11 0.33 -0.29 -0.01 0.04 -0.03 11 1 0.07 -0.41 0.13 0.05 -0.22 0.13 -0.01 0.02 -0.02 12 6 0.07 0.00 -0.01 0.01 -0.04 -0.05 0.01 0.03 0.01 13 1 0.01 0.50 0.19 -0.11 -0.33 -0.29 -0.01 -0.04 -0.03 14 1 -0.07 -0.41 -0.13 0.05 0.22 0.13 -0.01 -0.02 -0.02 15 6 0.00 0.00 0.00 0.01 0.00 0.01 0.11 0.00 0.09 16 6 0.00 0.00 0.00 -0.05 0.00 -0.01 0.05 0.00 0.06 17 6 0.00 0.00 0.00 -0.05 0.00 -0.01 0.05 0.00 0.06 18 1 0.00 0.01 0.00 0.01 0.00 0.03 0.03 0.00 -0.05 19 1 0.00 -0.02 0.02 0.16 -0.06 -0.02 0.44 -0.33 0.20 20 1 0.00 -0.02 -0.02 0.16 0.06 -0.02 0.44 0.33 0.20 21 1 0.00 0.00 0.00 0.04 0.00 0.01 -0.04 0.00 0.03 22 8 0.00 0.00 0.00 0.02 0.03 0.01 -0.11 0.04 -0.09 23 8 0.00 0.00 0.00 0.02 -0.03 0.01 -0.11 -0.04 -0.09 37 38 39 A A A Frequencies -- 1173.5794 1189.6908 1192.1821 Red. masses -- 1.3211 1.0305 1.3216 Frc consts -- 1.0721 0.8593 1.1067 IR Inten -- 54.9201 0.2393 0.7289 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.04 0.02 0.00 -0.01 -0.01 0.00 0.00 0.00 2 6 -0.02 0.03 -0.01 -0.02 0.01 -0.01 0.00 0.00 0.00 3 6 -0.02 -0.03 -0.01 0.02 0.01 0.01 0.00 0.00 0.00 4 6 0.04 -0.04 0.02 0.00 -0.01 0.01 0.00 0.00 0.00 5 1 -0.25 0.60 -0.17 0.13 -0.31 0.11 0.00 0.00 0.00 6 1 0.00 0.04 -0.04 -0.30 0.01 -0.49 0.01 0.00 0.02 7 1 0.00 -0.04 -0.04 0.30 0.01 0.49 -0.01 0.00 -0.02 8 1 -0.25 -0.60 -0.17 -0.13 -0.31 -0.11 0.00 0.00 0.00 9 6 0.01 -0.05 0.01 0.01 0.01 -0.01 0.00 0.00 0.00 10 1 -0.03 0.06 -0.07 0.00 0.05 -0.03 0.02 -0.01 0.01 11 1 0.00 0.01 -0.02 -0.04 0.18 -0.06 -0.01 0.01 0.00 12 6 0.01 0.05 0.01 -0.01 0.01 0.01 0.00 0.00 0.00 13 1 -0.03 -0.06 -0.07 0.00 0.05 0.03 -0.02 -0.01 -0.01 14 1 0.00 -0.01 -0.02 0.04 0.18 0.06 0.01 0.01 0.00 15 6 -0.03 0.00 -0.03 0.00 0.00 0.00 0.00 0.03 0.00 16 6 -0.03 0.01 -0.02 0.00 0.00 0.00 -0.05 0.06 -0.04 17 6 -0.03 -0.01 -0.02 0.00 0.00 0.00 0.05 0.06 0.04 18 1 -0.01 0.00 0.03 0.00 0.01 0.00 0.00 0.38 0.00 19 1 -0.10 0.10 -0.08 -0.01 -0.01 0.01 0.38 -0.39 0.22 20 1 -0.10 -0.10 -0.08 0.01 -0.01 -0.01 -0.38 -0.39 -0.22 21 1 0.02 0.00 -0.01 0.00 0.02 0.00 0.00 0.38 0.00 22 8 0.04 -0.01 0.03 0.00 0.00 0.00 0.03 -0.05 0.03 23 8 0.04 0.01 0.03 0.00 0.00 0.00 -0.03 -0.05 -0.03 40 41 42 A A A Frequencies -- 1201.3518 1271.8219 1282.0629 Red. masses -- 1.0819 1.1163 1.3956 Frc consts -- 0.9200 1.0638 1.3515 IR Inten -- 8.0452 15.4837 2.9361 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.02 0.00 0.00 0.00 -0.01 0.00 -0.01 2 6 -0.01 0.01 -0.01 0.00 0.00 0.00 0.01 0.03 0.02 3 6 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.01 -0.03 0.02 4 6 0.01 0.03 0.02 0.00 0.00 0.00 -0.01 0.00 -0.01 5 1 0.02 -0.05 0.03 0.00 0.00 0.00 -0.06 0.11 -0.04 6 1 0.14 0.00 0.28 0.02 0.00 0.04 0.08 0.01 0.20 7 1 0.14 0.00 0.28 -0.02 0.00 -0.04 0.08 -0.01 0.20 8 1 0.02 0.05 0.03 0.00 0.00 0.00 -0.06 -0.11 -0.04 9 6 0.00 0.04 0.01 -0.02 -0.03 -0.06 0.00 0.12 -0.01 10 1 -0.11 0.32 -0.23 0.38 0.18 0.23 -0.23 -0.24 -0.08 11 1 -0.04 0.37 -0.29 -0.24 0.19 0.41 0.19 -0.29 -0.17 12 6 0.00 -0.04 0.01 0.02 -0.03 0.06 0.00 -0.12 -0.01 13 1 -0.11 -0.32 -0.23 -0.38 0.18 -0.23 -0.23 0.24 -0.08 14 1 -0.04 -0.37 -0.29 0.24 0.19 -0.41 0.19 0.29 -0.17 15 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.04 0.00 -0.03 16 6 -0.02 0.01 0.00 0.00 0.00 0.00 0.02 -0.01 0.01 17 6 -0.02 -0.01 0.00 0.00 0.00 0.00 0.02 0.01 0.01 18 1 0.00 0.00 -0.01 0.00 -0.06 0.00 0.10 0.00 0.38 19 1 0.06 0.01 -0.02 0.00 0.00 0.00 0.01 -0.01 0.01 20 1 0.06 -0.01 -0.02 0.00 0.00 0.00 0.01 0.01 0.01 21 1 -0.01 0.00 0.00 0.00 -0.06 0.00 0.39 0.00 0.03 22 8 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 23 8 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 43 44 45 A A A Frequencies -- 1284.7712 1287.6804 1301.6462 Red. masses -- 1.5383 1.1845 1.5576 Frc consts -- 1.4960 1.1572 1.5549 IR Inten -- 5.0852 36.5395 5.4425 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.01 0.00 0.00 0.00 0.01 -0.02 0.01 2 6 -0.01 -0.03 -0.04 0.00 0.02 0.02 0.01 0.01 0.02 3 6 -0.01 0.03 -0.04 0.00 -0.02 0.02 -0.01 0.01 -0.02 4 6 0.01 0.01 0.01 0.00 0.00 0.00 -0.01 -0.02 -0.01 5 1 0.07 -0.14 0.05 -0.03 0.07 -0.02 -0.06 0.13 -0.05 6 1 -0.11 -0.02 -0.23 0.05 0.01 0.12 -0.05 0.01 -0.09 7 1 -0.11 0.02 -0.23 0.05 -0.01 0.12 0.05 0.01 0.09 8 1 0.07 0.14 0.05 -0.03 -0.07 -0.02 0.06 0.13 0.05 9 6 0.01 -0.12 0.06 -0.02 0.04 -0.07 0.00 0.01 0.00 10 1 -0.07 0.03 -0.08 0.30 0.18 0.18 0.05 -0.02 0.05 11 1 0.00 0.09 -0.16 -0.19 0.18 0.34 -0.02 -0.02 0.09 12 6 0.01 0.12 0.06 -0.02 -0.04 -0.07 0.00 0.01 0.00 13 1 -0.07 -0.03 -0.08 0.30 -0.18 0.18 -0.05 -0.02 -0.05 14 1 0.00 -0.09 -0.16 -0.19 -0.18 0.34 0.02 -0.02 -0.09 15 6 -0.06 0.00 -0.05 -0.03 0.00 -0.03 0.00 -0.14 0.00 16 6 0.01 0.01 0.01 0.01 0.00 0.01 0.06 -0.05 0.05 17 6 0.01 -0.01 0.01 0.01 0.00 0.01 -0.06 -0.05 -0.05 18 1 0.15 0.00 0.56 0.10 0.00 0.35 0.00 0.64 0.00 19 1 0.03 -0.01 0.02 0.02 -0.01 0.01 -0.11 0.15 -0.09 20 1 0.03 0.01 0.02 0.02 0.01 0.01 0.11 0.15 0.09 21 1 0.58 0.00 0.04 0.36 0.00 0.02 0.00 0.61 0.00 22 8 -0.01 0.01 -0.01 -0.01 0.00 -0.01 0.05 0.04 0.03 23 8 -0.01 -0.01 -0.01 -0.01 0.00 -0.01 -0.05 0.04 -0.03 46 47 48 A A A Frequencies -- 1305.0268 1346.7355 1384.7772 Red. masses -- 1.3364 1.8657 4.6637 Frc consts -- 1.3410 1.9937 5.2692 IR Inten -- 0.2871 20.1901 28.2939 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.06 -0.02 0.01 -0.03 0.00 0.07 -0.16 0.06 2 6 -0.04 -0.02 -0.07 0.03 0.05 0.07 -0.01 0.08 -0.15 3 6 0.04 -0.02 0.07 -0.03 0.05 -0.07 -0.01 -0.08 -0.15 4 6 0.03 0.06 0.02 -0.01 -0.03 0.00 0.07 0.16 0.06 5 1 0.20 -0.41 0.15 -0.10 0.20 -0.07 -0.02 -0.06 0.07 6 1 0.21 -0.01 0.33 -0.02 0.03 0.01 -0.19 0.02 0.08 7 1 -0.21 -0.01 -0.33 0.02 0.03 -0.01 -0.19 -0.02 0.08 8 1 -0.20 -0.41 -0.15 0.10 0.20 0.07 -0.02 0.06 0.07 9 6 -0.01 -0.04 0.00 0.04 -0.11 0.13 -0.01 0.03 0.03 10 1 -0.03 0.16 -0.10 -0.01 0.39 -0.19 0.09 -0.22 0.21 11 1 -0.03 0.16 -0.13 -0.09 0.42 -0.17 0.01 -0.13 0.12 12 6 0.01 -0.04 0.00 -0.04 -0.11 -0.13 -0.01 -0.03 0.03 13 1 0.03 0.16 0.10 0.01 0.39 0.19 0.09 0.22 0.21 14 1 0.03 0.16 0.13 0.09 0.42 0.17 0.01 0.13 0.12 15 6 0.00 -0.03 0.00 0.00 0.00 0.00 -0.02 0.00 -0.02 16 6 0.02 -0.01 0.01 0.00 0.00 0.00 -0.10 0.30 0.02 17 6 -0.02 -0.01 -0.01 0.00 0.00 0.00 -0.10 -0.30 0.02 18 1 0.00 0.16 0.00 0.00 -0.01 0.00 -0.03 0.00 -0.03 19 1 -0.04 0.04 -0.02 0.01 0.00 -0.01 0.38 0.11 0.02 20 1 0.04 0.04 0.02 -0.01 0.00 0.01 0.38 -0.11 0.02 21 1 0.00 0.15 0.00 0.00 0.00 0.00 -0.03 0.00 -0.02 22 8 0.01 0.01 0.01 0.00 0.00 0.00 0.03 0.03 0.01 23 8 -0.01 0.01 -0.01 0.00 0.00 0.00 0.03 -0.03 0.01 49 50 51 A A A Frequencies -- 1443.8062 1549.3441 1598.3066 Red. masses -- 3.5456 8.6809 7.9382 Frc consts -- 4.3547 12.2775 11.9480 IR Inten -- 2.2768 20.7748 6.8993 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.23 0.07 -0.14 0.35 -0.11 0.26 -0.19 0.23 2 6 -0.14 0.01 -0.18 0.12 -0.13 0.16 -0.24 0.15 -0.28 3 6 -0.14 -0.01 -0.18 0.12 0.13 0.16 0.24 0.15 0.28 4 6 0.07 -0.23 0.07 -0.14 -0.35 -0.11 -0.26 -0.19 -0.23 5 1 0.23 -0.19 0.20 0.02 0.04 -0.06 -0.06 0.32 0.00 6 1 0.27 0.06 0.35 0.07 -0.09 0.09 0.03 0.15 0.10 7 1 0.27 -0.06 0.35 0.07 0.09 0.09 -0.03 0.15 -0.10 8 1 0.23 0.19 0.20 0.02 -0.04 -0.06 0.06 0.32 0.00 9 6 0.02 0.01 0.04 0.00 -0.02 -0.02 -0.02 -0.01 -0.05 10 1 0.03 -0.08 0.07 -0.04 0.10 -0.09 -0.04 0.05 -0.05 11 1 0.01 -0.13 0.15 0.01 0.10 -0.11 0.02 0.10 -0.16 12 6 0.02 -0.01 0.04 0.00 0.02 -0.02 0.02 -0.01 0.05 13 1 0.03 0.08 0.07 -0.04 -0.10 -0.09 0.04 0.05 0.05 14 1 0.01 0.13 0.15 0.01 -0.10 -0.11 -0.02 0.10 0.16 15 6 0.00 0.00 0.00 -0.02 0.00 -0.02 0.00 0.00 0.00 16 6 0.00 -0.03 0.00 0.01 0.37 -0.02 -0.01 -0.01 0.01 17 6 0.00 0.03 0.00 0.01 -0.37 -0.02 0.01 -0.01 -0.01 18 1 0.00 0.00 0.00 -0.02 0.00 0.01 0.00 0.00 0.00 19 1 -0.04 0.00 -0.01 0.16 0.09 0.22 0.00 0.01 -0.02 20 1 -0.04 0.00 -0.01 0.16 -0.09 0.22 0.00 0.01 0.02 21 1 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 -0.01 0.00 22 8 0.00 0.00 0.00 0.00 0.02 0.00 -0.01 0.00 0.00 23 8 0.00 0.00 0.00 0.00 -0.02 0.00 0.01 0.00 0.00 52 53 54 A A A Frequencies -- 2651.0614 2657.0463 2673.2238 Red. masses -- 1.0787 1.0953 1.0897 Frc consts -- 4.4668 4.5559 4.5880 IR Inten -- 0.1843 25.9085 76.3170 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 7 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 -0.05 0.00 0.01 0.00 0.00 0.00 -0.06 0.00 0.02 10 1 0.31 -0.17 -0.36 0.01 0.00 -0.01 0.30 -0.18 -0.36 11 1 0.43 0.18 0.16 0.02 0.01 0.01 0.43 0.18 0.16 12 6 0.05 0.00 -0.01 0.00 0.00 0.00 -0.06 0.00 0.02 13 1 -0.31 -0.17 0.36 0.01 0.00 -0.01 0.30 0.18 -0.36 14 1 -0.43 0.18 -0.16 0.02 -0.01 0.01 0.43 -0.18 0.16 15 6 0.00 0.00 0.00 0.05 0.00 -0.07 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 -0.64 0.00 0.17 0.05 0.00 -0.01 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 -0.05 0.00 0.74 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 2697.1522 2732.6523 2733.9125 Red. masses -- 1.0403 1.0531 1.0457 Frc consts -- 4.4588 4.6335 4.6051 IR Inten -- 30.3634 9.0437 43.2469 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.01 0.01 0.00 -0.01 -0.01 3 6 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.01 -0.01 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.01 0.01 0.01 0.01 0.00 0.01 6 1 0.00 0.00 0.00 0.02 -0.13 -0.01 -0.02 0.12 0.01 7 1 0.00 0.00 0.00 -0.02 -0.13 0.01 -0.02 -0.12 0.01 8 1 0.00 0.00 0.00 -0.01 0.01 -0.01 0.01 0.00 0.01 9 6 0.00 0.00 0.00 -0.01 -0.03 -0.03 -0.01 -0.02 -0.03 10 1 -0.02 0.01 0.02 -0.32 0.16 0.33 -0.32 0.15 0.33 11 1 -0.01 0.00 0.00 0.45 0.17 0.13 0.45 0.17 0.13 12 6 0.00 0.00 0.00 0.01 -0.03 0.03 -0.01 0.02 -0.03 13 1 -0.02 -0.01 0.02 0.32 0.16 -0.33 -0.32 -0.15 0.33 14 1 -0.01 0.00 0.00 -0.45 0.17 -0.13 0.45 -0.17 0.13 15 6 -0.04 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.70 0.00 -0.23 0.00 0.00 0.00 -0.01 0.00 0.00 19 1 0.01 0.01 0.02 0.01 0.01 0.01 0.00 0.00 0.00 20 1 0.01 -0.01 0.02 -0.01 0.01 -0.01 0.00 0.00 0.00 21 1 -0.09 0.00 0.66 0.00 0.00 0.00 0.00 0.00 -0.02 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 2737.3225 2741.4492 2747.5133 Red. masses -- 1.0702 1.0715 1.0746 Frc consts -- 4.7246 4.7445 4.7794 IR Inten -- 32.1868 38.6759 176.3776 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 0.01 0.00 0.01 0.00 0.00 0.00 2 6 0.01 -0.05 0.00 0.01 -0.05 0.00 0.00 -0.02 0.00 3 6 -0.01 -0.05 0.00 0.01 0.05 0.00 0.00 -0.02 0.00 4 6 -0.01 0.00 -0.01 0.01 0.00 0.01 0.00 0.00 0.00 5 1 -0.08 -0.07 -0.09 -0.07 -0.06 -0.08 -0.04 -0.03 -0.04 6 1 -0.10 0.62 0.05 -0.10 0.64 0.06 -0.04 0.23 0.02 7 1 0.10 0.62 -0.05 -0.10 -0.65 0.06 0.04 0.23 -0.02 8 1 0.08 -0.07 0.09 -0.07 0.07 -0.08 0.04 -0.03 0.04 9 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 10 1 -0.06 0.03 0.06 0.05 -0.02 -0.05 -0.01 0.00 0.01 11 1 0.09 0.03 0.03 -0.09 -0.03 -0.03 0.02 0.01 0.01 12 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 13 1 0.06 0.03 -0.06 0.05 0.02 -0.05 0.01 0.00 -0.01 14 1 -0.09 0.03 -0.03 -0.09 0.03 -0.03 -0.02 0.01 -0.01 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.01 0.01 0.00 0.01 0.01 -0.01 -0.04 -0.03 17 6 0.00 0.01 -0.01 0.00 -0.01 0.01 0.01 -0.04 0.03 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.06 -0.16 -0.17 -0.05 -0.12 -0.13 0.17 0.44 0.47 20 1 0.06 -0.16 0.17 -0.05 0.12 -0.13 -0.17 0.44 -0.46 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 2752.6201 2759.1059 2770.1320 Red. masses -- 1.0806 1.0699 1.0777 Frc consts -- 4.8238 4.7988 4.8727 IR Inten -- 80.5565 75.1584 144.5071 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 -0.03 -0.03 -0.03 -0.03 -0.02 -0.04 2 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 3 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 4 6 0.01 0.00 0.01 0.03 -0.03 0.03 -0.03 0.02 -0.04 5 1 -0.10 -0.09 -0.12 0.38 0.34 0.46 0.37 0.34 0.44 6 1 -0.02 0.15 0.01 -0.03 0.15 0.01 -0.03 0.16 0.01 7 1 -0.02 -0.15 0.01 0.03 0.15 -0.01 -0.03 -0.16 0.01 8 1 -0.10 0.09 -0.12 -0.38 0.34 -0.46 0.37 -0.34 0.44 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.01 -0.01 -0.01 0.00 0.00 0.00 0.02 -0.01 -0.02 11 1 -0.02 -0.01 -0.01 0.01 0.00 0.00 -0.03 -0.01 -0.01 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.01 0.01 -0.01 0.00 0.00 0.00 0.02 0.01 -0.02 14 1 -0.02 0.01 -0.01 -0.01 0.00 0.00 -0.03 0.01 -0.01 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.01 -0.04 -0.04 0.00 0.00 0.00 0.00 -0.01 -0.01 17 6 -0.01 0.04 -0.04 0.00 0.00 0.00 0.00 0.01 -0.01 18 1 -0.02 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 19 1 0.17 0.44 0.47 0.00 0.01 0.01 0.04 0.09 0.10 20 1 0.17 -0.44 0.47 0.00 0.01 -0.01 0.04 -0.09 0.10 21 1 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 -0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 949.871151643.930611763.80897 X 0.99984 0.00000 0.01798 Y 0.00000 1.00000 0.00001 Z -0.01798 -0.00001 0.99984 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09118 0.05269 0.04911 Rotational constants (GHZ): 1.89999 1.09782 1.02321 1 imaginary frequencies ignored. Zero-point vibrational energy 469170.8 (Joules/Mol) 112.13451 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 130.61 161.02 239.55 299.06 308.61 (Kelvin) 326.32 371.81 514.83 651.11 745.08 803.10 822.75 1001.84 1108.63 1110.82 1140.14 1193.39 1235.77 1238.29 1342.81 1360.88 1378.17 1407.45 1419.95 1440.22 1450.64 1481.58 1503.68 1514.99 1537.58 1563.03 1595.36 1643.91 1645.33 1681.36 1688.52 1711.70 1715.28 1728.48 1829.87 1844.60 1848.50 1852.68 1872.78 1877.64 1937.65 1992.38 2077.31 2229.16 2299.60 3814.28 3822.89 3846.17 3880.60 3931.67 3933.49 3938.39 3944.33 3953.05 3960.40 3969.73 3985.60 Zero-point correction= 0.178698 (Hartree/Particle) Thermal correction to Energy= 0.188135 Thermal correction to Enthalpy= 0.189079 Thermal correction to Gibbs Free Energy= 0.144337 Sum of electronic and zero-point Energies= 0.173265 Sum of electronic and thermal Energies= 0.182702 Sum of electronic and thermal Enthalpies= 0.183646 Sum of electronic and thermal Free Energies= 0.138904 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 118.056 37.563 94.166 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.400 Vibrational 116.279 31.602 23.798 Vibration 1 0.602 1.956 3.643 Vibration 2 0.607 1.940 3.235 Vibration 3 0.624 1.884 2.475 Vibration 4 0.641 1.829 2.062 Vibration 5 0.644 1.819 2.005 Vibration 6 0.650 1.800 1.904 Vibration 7 0.667 1.749 1.672 Vibration 8 0.733 1.559 1.132 Vibration 9 0.811 1.355 0.788 Vibration 10 0.873 1.210 0.615 Vibration 11 0.914 1.122 0.527 Vibration 12 0.928 1.092 0.501 Q Log10(Q) Ln(Q) Total Bot 0.406925D-66 -66.390485 -152.869741 Total V=0 0.637654D+16 15.804585 36.391402 Vib (Bot) 0.929157D-80 -80.031911 -184.280285 Vib (Bot) 1 0.226456D+01 0.354984 0.817381 Vib (Bot) 2 0.182928D+01 0.262280 0.603922 Vib (Bot) 3 0.121177D+01 0.083421 0.192085 Vib (Bot) 4 0.956352D+00 -0.019382 -0.044630 Vib (Bot) 5 0.924294D+00 -0.034190 -0.078725 Vib (Bot) 6 0.869624D+00 -0.060669 -0.139695 Vib (Bot) 7 0.752180D+00 -0.123678 -0.284779 Vib (Bot) 8 0.512980D+00 -0.289899 -0.667518 Vib (Bot) 9 0.378153D+00 -0.422332 -0.972455 Vib (Bot) 10 0.312307D+00 -0.505419 -1.163769 Vib (Bot) 11 0.278937D+00 -0.554494 -1.276769 Vib (Bot) 12 0.268653D+00 -0.570808 -1.314334 Vib (V=0) 0.145599D+03 2.163159 4.980858 Vib (V=0) 1 0.281910D+01 0.450111 1.036419 Vib (V=0) 2 0.239638D+01 0.379556 0.873960 Vib (V=0) 3 0.181088D+01 0.257889 0.593810 Vib (V=0) 4 0.157917D+01 0.198429 0.456900 Vib (V=0) 5 0.155087D+01 0.190574 0.438814 Vib (V=0) 6 0.150312D+01 0.176993 0.407541 Vib (V=0) 7 0.140320D+01 0.147120 0.338757 Vib (V=0) 8 0.121634D+01 0.085056 0.195850 Vib (V=0) 9 0.112690D+01 0.051884 0.119468 Vib (V=0) 10 0.108952D+01 0.037236 0.085739 Vib (V=0) 11 0.107254D+01 0.030415 0.070033 Vib (V=0) 12 0.106760D+01 0.028410 0.065417 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.594082D+06 5.773846 13.294772 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000014012 0.000010852 0.000013823 2 6 0.000033109 -0.000005543 -0.000002713 3 6 0.000026661 0.000002336 -0.000007900 4 6 -0.000010072 -0.000008917 0.000011366 5 1 -0.000001330 -0.000000413 -0.000000412 6 1 -0.000000724 -0.000001399 -0.000000298 7 1 0.000003000 -0.000001578 0.000003553 8 1 -0.000000452 0.000000222 0.000000305 9 6 -0.000005031 0.000000707 -0.000004469 10 1 0.000001174 0.000000218 -0.000001511 11 1 -0.000000180 -0.000000675 0.000000994 12 6 -0.000002466 0.000000069 -0.000002536 13 1 0.000000644 -0.000000091 -0.000000744 14 1 0.000000123 0.000000244 0.000000382 15 6 -0.000001424 -0.000001094 -0.000002936 16 6 -0.000011416 -0.000027033 -0.000009530 17 6 -0.000006063 0.000031204 0.000002203 18 1 -0.000000332 0.000000199 0.000000666 19 1 -0.000004986 0.000001206 0.000003499 20 1 -0.000001575 -0.000000106 0.000000856 21 1 0.000000680 -0.000000193 -0.000000305 22 8 -0.000006046 0.000001129 -0.000001417 23 8 0.000000717 -0.000001345 -0.000002874 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033109 RMS 0.000008422 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000020925 RMS 0.000003319 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.08738 0.00102 0.00259 0.00421 0.00433 Eigenvalues --- 0.00720 0.00911 0.01041 0.01272 0.01339 Eigenvalues --- 0.01622 0.01931 0.01947 0.02056 0.02651 Eigenvalues --- 0.02733 0.02742 0.02947 0.03192 0.03440 Eigenvalues --- 0.03940 0.04989 0.05158 0.05321 0.05686 Eigenvalues --- 0.06136 0.06298 0.06624 0.06839 0.07190 Eigenvalues --- 0.07394 0.08548 0.08943 0.09011 0.10221 Eigenvalues --- 0.10251 0.10410 0.11442 0.13837 0.19709 Eigenvalues --- 0.22014 0.23072 0.23770 0.23948 0.24312 Eigenvalues --- 0.25062 0.25115 0.25161 0.25634 0.26576 Eigenvalues --- 0.26887 0.27569 0.28408 0.30884 0.31734 Eigenvalues --- 0.32677 0.33748 0.34378 0.37133 0.42058 Eigenvalues --- 0.48738 0.49871 0.58135 Eigenvectors required to have negative eigenvalues: R6 R11 D78 D76 D84 1 -0.52753 -0.47094 0.19272 0.19069 -0.17139 D80 D74 R24 R7 A52 1 -0.17130 -0.16510 0.16083 -0.16081 -0.15388 Angle between quadratic step and forces= 85.44 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00003698 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62799 -0.00002 0.00000 -0.00002 -0.00002 2.62797 R2 2.65760 0.00000 0.00000 -0.00003 -0.00003 2.65757 R3 2.05101 0.00000 0.00000 0.00000 0.00000 2.05101 R4 2.05901 0.00000 0.00000 0.00000 0.00000 2.05901 R5 2.84864 0.00000 0.00000 0.00000 0.00000 2.84863 R6 4.05242 0.00001 0.00000 0.00007 0.00007 4.05249 R7 4.46246 0.00000 0.00000 0.00010 0.00010 4.46256 R8 2.62797 -0.00002 0.00000 0.00001 0.00001 2.62797 R9 2.05900 0.00000 0.00000 0.00001 0.00001 2.05901 R10 2.84862 0.00000 0.00000 0.00002 0.00002 2.84863 R11 4.05279 0.00001 0.00000 -0.00030 -0.00030 4.05249 R12 4.46265 0.00000 0.00000 -0.00009 -0.00009 4.46256 R13 2.05101 0.00000 0.00000 0.00000 0.00000 2.05101 R14 4.55913 0.00000 0.00000 0.00011 0.00011 4.55924 R15 2.09784 0.00000 0.00000 0.00000 0.00000 2.09784 R16 2.09494 0.00000 0.00000 0.00000 0.00000 2.09494 R17 2.91200 0.00000 0.00000 0.00000 0.00000 2.91200 R18 2.09784 0.00000 0.00000 0.00000 0.00000 2.09784 R19 2.09494 0.00000 0.00000 0.00000 0.00000 2.09494 R20 2.07528 0.00000 0.00000 0.00000 0.00000 2.07528 R21 2.07410 0.00000 0.00000 0.00000 0.00000 2.07410 R22 2.74460 0.00000 0.00000 -0.00002 -0.00002 2.74458 R23 2.74458 0.00000 0.00000 0.00000 0.00000 2.74458 R24 2.64725 -0.00002 0.00000 0.00000 0.00000 2.64724 R25 2.02849 0.00000 0.00000 -0.00001 -0.00001 2.02848 R26 2.66902 0.00000 0.00000 -0.00001 -0.00001 2.66901 R27 2.02846 0.00000 0.00000 0.00002 0.00002 2.02848 R28 2.66898 0.00000 0.00000 0.00003 0.00003 2.66901 A1 2.05848 0.00000 0.00000 0.00001 0.00001 2.05849 A2 2.11455 0.00000 0.00000 -0.00001 -0.00001 2.11454 A3 2.09699 0.00000 0.00000 0.00000 0.00000 2.09698 A4 2.10636 0.00000 0.00000 0.00000 0.00000 2.10636 A5 2.09764 0.00000 0.00000 0.00001 0.00001 2.09765 A6 1.66902 0.00000 0.00000 0.00000 0.00000 1.66902 A7 1.54328 0.00000 0.00000 0.00003 0.00003 1.54331 A8 2.00368 0.00000 0.00000 0.00000 0.00000 2.00368 A9 1.71089 0.00000 0.00000 0.00001 0.00001 1.71090 A10 1.38652 0.00000 0.00000 0.00000 0.00000 1.38652 A11 1.69716 0.00000 0.00000 -0.00005 -0.00005 1.69711 A12 2.14577 0.00000 0.00000 -0.00007 -0.00007 2.14570 A13 2.10637 0.00000 0.00000 -0.00001 -0.00001 2.10636 A14 2.09768 0.00000 0.00000 -0.00003 -0.00003 2.09765 A15 1.66894 0.00000 0.00000 0.00008 0.00008 1.66902 A16 1.54323 0.00000 0.00000 0.00008 0.00008 1.54331 A17 2.00372 0.00000 0.00000 -0.00003 -0.00003 2.00368 A18 1.71079 0.00000 0.00000 0.00011 0.00011 1.71090 A19 1.69712 0.00000 0.00000 -0.00001 -0.00001 1.69711 A20 2.14570 0.00000 0.00000 0.00000 0.00000 2.14570 A21 2.05850 0.00000 0.00000 -0.00001 -0.00001 2.05849 A22 2.09697 0.00000 0.00000 0.00001 0.00001 2.09698 A23 2.11455 0.00000 0.00000 0.00000 0.00000 2.11454 A24 1.88378 0.00000 0.00000 -0.00002 -0.00002 1.88375 A25 1.91818 0.00000 0.00000 0.00001 0.00001 1.91820 A26 1.96886 0.00000 0.00000 0.00000 0.00000 1.96886 A27 1.84594 0.00000 0.00000 0.00001 0.00001 1.84595 A28 1.91229 0.00000 0.00000 -0.00001 -0.00001 1.91228 A29 1.93014 0.00000 0.00000 0.00002 0.00002 1.93016 A30 1.96887 0.00000 0.00000 -0.00001 -0.00001 1.96886 A31 1.88375 0.00000 0.00000 0.00000 0.00000 1.88375 A32 1.91819 0.00000 0.00000 0.00000 0.00000 1.91820 A33 1.91228 0.00000 0.00000 0.00000 0.00000 1.91228 A34 1.93015 0.00000 0.00000 0.00001 0.00001 1.93016 A35 1.84594 0.00000 0.00000 0.00000 0.00000 1.84595 A36 2.02283 0.00000 0.00000 0.00000 0.00000 2.02283 A37 1.88854 0.00000 0.00000 0.00001 0.00001 1.88855 A38 1.88854 0.00000 0.00000 0.00001 0.00001 1.88855 A39 1.89787 0.00000 0.00000 0.00000 0.00000 1.89787 A40 1.89788 0.00000 0.00000 -0.00001 -0.00001 1.89787 A41 1.86180 0.00000 0.00000 -0.00001 -0.00001 1.86179 A42 1.88094 0.00000 0.00000 -0.00005 -0.00005 1.88089 A43 1.79118 0.00000 0.00000 0.00007 0.00007 1.79125 A44 2.30113 0.00000 0.00000 0.00005 0.00005 2.30118 A45 1.90598 0.00000 0.00000 0.00000 0.00000 1.90598 A46 1.94102 0.00000 0.00000 -0.00007 -0.00007 1.94096 A47 1.88083 0.00000 0.00000 0.00007 0.00007 1.88089 A48 1.79113 0.00000 0.00000 0.00012 0.00012 1.79125 A49 2.30124 0.00000 0.00000 -0.00006 -0.00006 2.30118 A50 1.90600 0.00000 0.00000 -0.00002 -0.00002 1.90598 A51 1.94103 0.00000 0.00000 -0.00007 -0.00007 1.94096 A52 1.46751 0.00000 0.00000 -0.00009 -0.00009 1.46742 A53 1.87452 0.00000 0.00000 0.00001 0.00001 1.87452 A54 1.87451 0.00000 0.00000 0.00001 0.00001 1.87452 D1 -2.95429 0.00000 0.00000 0.00001 0.00001 -2.95427 D2 0.61605 0.00000 0.00000 -0.00003 -0.00003 0.61602 D3 -1.16000 0.00000 0.00000 0.00003 0.00003 -1.15998 D4 -1.61504 0.00000 0.00000 0.00003 0.00003 -1.61501 D5 0.01386 0.00000 0.00000 0.00003 0.00003 0.01389 D6 -2.69899 0.00000 0.00000 -0.00002 -0.00002 -2.69900 D7 1.80814 0.00000 0.00000 0.00004 0.00004 1.80818 D8 1.35311 0.00000 0.00000 0.00005 0.00005 1.35315 D9 -0.00006 0.00000 0.00000 0.00006 0.00006 0.00000 D10 2.96991 0.00000 0.00000 0.00007 0.00007 2.96997 D11 -2.97002 0.00000 0.00000 0.00004 0.00004 -2.96997 D12 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00000 D13 -0.58686 0.00000 0.00000 0.00003 0.00003 -0.58683 D14 1.52835 0.00000 0.00000 0.00002 0.00002 1.52837 D15 -2.74963 0.00000 0.00000 0.00003 0.00003 -2.74961 D16 2.95955 0.00000 0.00000 -0.00001 -0.00001 2.95954 D17 -1.20842 0.00000 0.00000 -0.00002 -0.00002 -1.20844 D18 0.79678 0.00000 0.00000 -0.00002 -0.00002 0.79676 D19 1.17332 0.00000 0.00000 0.00000 0.00000 1.17332 D20 -2.99465 0.00000 0.00000 -0.00001 -0.00001 -2.99466 D21 -0.98945 0.00000 0.00000 0.00000 0.00000 -0.98945 D22 1.32980 0.00000 0.00000 0.00002 0.00002 1.32982 D23 -2.83817 0.00000 0.00000 0.00001 0.00001 -2.83816 D24 -0.83297 0.00000 0.00000 0.00001 0.00001 -0.83296 D25 1.01688 0.00000 0.00000 0.00000 0.00000 1.01688 D26 3.02751 0.00000 0.00000 0.00001 0.00001 3.02752 D27 -3.13482 0.00000 0.00000 0.00001 0.00001 -3.13482 D28 -1.12420 0.00000 0.00000 0.00002 0.00002 -1.12418 D29 -1.10290 0.00000 0.00000 0.00000 0.00000 -1.10290 D30 0.90773 0.00000 0.00000 0.00001 0.00001 0.90774 D31 2.95414 0.00000 0.00000 0.00014 0.00014 2.95427 D32 -0.01401 0.00000 0.00000 0.00013 0.00013 -0.01389 D33 -0.61595 0.00000 0.00000 -0.00007 -0.00007 -0.61602 D34 2.69909 0.00000 0.00000 -0.00008 -0.00008 2.69900 D35 1.16002 0.00000 0.00000 -0.00004 -0.00004 1.15998 D36 -1.80813 0.00000 0.00000 -0.00005 -0.00005 -1.80818 D37 1.61503 0.00000 0.00000 -0.00002 -0.00002 1.61501 D38 -1.35312 0.00000 0.00000 -0.00003 -0.00003 -1.35315 D39 -1.52847 0.00000 0.00000 0.00010 0.00010 -1.52837 D40 2.74951 0.00000 0.00000 0.00010 0.00010 2.74961 D41 0.58677 0.00000 0.00000 0.00006 0.00006 0.58683 D42 1.20854 0.00000 0.00000 -0.00010 -0.00010 1.20844 D43 -0.79666 0.00000 0.00000 -0.00010 -0.00010 -0.79676 D44 -2.95941 0.00000 0.00000 -0.00013 -0.00013 -2.95954 D45 2.99464 0.00000 0.00000 0.00002 0.00002 2.99466 D46 0.98944 0.00000 0.00000 0.00002 0.00002 0.98945 D47 -1.17331 0.00000 0.00000 -0.00001 -0.00001 -1.17332 D48 2.83816 0.00000 0.00000 0.00000 0.00000 2.83816 D49 0.83296 0.00000 0.00000 0.00000 0.00000 0.83296 D50 -1.32979 0.00000 0.00000 -0.00003 -0.00003 -1.32982 D51 -1.01693 0.00000 0.00000 0.00004 0.00004 -1.01688 D52 -3.02750 0.00000 0.00000 -0.00002 -0.00002 -3.02752 D53 3.13480 0.00000 0.00000 0.00001 0.00001 3.13482 D54 1.12423 0.00000 0.00000 -0.00005 -0.00005 1.12418 D55 1.10287 0.00000 0.00000 0.00003 0.00003 1.10290 D56 -0.90771 0.00000 0.00000 -0.00004 -0.00004 -0.90774 D57 0.73476 0.00000 0.00000 -0.00007 -0.00007 0.73470 D58 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00000 D59 -2.09888 0.00000 0.00000 -0.00004 -0.00004 -2.09891 D60 2.15621 0.00000 0.00000 -0.00004 -0.00004 2.15617 D61 2.09900 0.00000 0.00000 -0.00008 -0.00008 2.09891 D62 0.00007 0.00000 0.00000 -0.00007 -0.00007 0.00000 D63 -2.02802 0.00000 0.00000 -0.00008 -0.00008 -2.02810 D64 -2.15609 0.00000 0.00000 -0.00008 -0.00008 -2.15617 D65 2.02817 0.00000 0.00000 -0.00007 -0.00007 2.02810 D66 0.00007 0.00000 0.00000 -0.00007 -0.00007 0.00000 D67 2.08554 0.00000 0.00000 0.00012 0.00012 2.08566 D68 -1.98692 0.00000 0.00000 0.00012 0.00012 -1.98680 D69 0.05711 0.00000 0.00000 0.00011 0.00011 0.05722 D70 -2.08559 0.00000 0.00000 -0.00006 -0.00006 -2.08566 D71 1.98686 0.00000 0.00000 -0.00006 -0.00006 1.98680 D72 -0.05717 0.00000 0.00000 -0.00006 -0.00006 -0.05722 D73 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D74 -1.80635 0.00000 0.00000 -0.00019 -0.00019 -1.80654 D75 1.93333 0.00000 0.00000 0.00015 0.00015 1.93347 D76 1.80656 0.00000 0.00000 -0.00002 -0.00002 1.80654 D77 0.00018 0.00000 0.00000 -0.00018 -0.00018 0.00000 D78 -2.54332 0.00000 0.00000 0.00015 0.00015 -2.54317 D79 -1.93339 0.00000 0.00000 -0.00008 -0.00008 -1.93347 D80 2.54342 0.00000 0.00000 -0.00024 -0.00024 2.54318 D81 -0.00009 0.00000 0.00000 0.00009 0.00009 0.00000 D82 -1.95622 0.00000 0.00000 0.00000 0.00000 -1.95621 D83 0.03619 0.00000 0.00000 -0.00002 -0.00002 0.03617 D84 2.71088 0.00000 0.00000 -0.00003 -0.00003 2.71085 D85 2.29025 0.00000 0.00000 0.00015 0.00015 2.29040 D86 -1.45830 0.00000 0.00000 -0.00017 -0.00017 -1.45848 D87 1.95621 0.00000 0.00000 0.00000 0.00000 1.95621 D88 -0.03605 0.00000 0.00000 -0.00012 -0.00012 -0.03617 D89 -2.71099 0.00000 0.00000 0.00014 0.00014 -2.71085 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000175 0.001800 YES RMS Displacement 0.000037 0.001200 YES Predicted change in Energy=-1.476370D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3907 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4063 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0853 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0896 -DE/DX = 0.0 ! ! R5 R(2,12) 1.5074 -DE/DX = 0.0 ! ! R6 R(2,16) 2.1444 -DE/DX = 0.0 ! ! R7 R(2,19) 2.3614 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3907 -DE/DX = 0.0 ! ! R9 R(3,7) 1.0896 -DE/DX = 0.0 ! ! R10 R(3,9) 1.5074 -DE/DX = 0.0 ! ! R11 R(3,17) 2.1446 -DE/DX = 0.0 ! ! R12 R(3,20) 2.3615 -DE/DX = 0.0 ! ! R13 R(4,8) 1.0853 -DE/DX = 0.0 ! ! R14 R(7,20) 2.4126 -DE/DX = 0.0 ! ! R15 R(9,10) 1.1101 -DE/DX = 0.0 ! ! R16 R(9,11) 1.1086 -DE/DX = 0.0 ! ! R17 R(9,12) 1.541 -DE/DX = 0.0 ! ! R18 R(12,13) 1.1101 -DE/DX = 0.0 ! ! R19 R(12,14) 1.1086 -DE/DX = 0.0 ! ! R20 R(15,18) 1.0982 -DE/DX = 0.0 ! ! R21 R(15,21) 1.0976 -DE/DX = 0.0 ! ! R22 R(15,22) 1.4524 -DE/DX = 0.0 ! ! R23 R(15,23) 1.4524 -DE/DX = 0.0 ! ! R24 R(16,17) 1.4009 -DE/DX = 0.0 ! ! R25 R(16,19) 1.0734 -DE/DX = 0.0 ! ! R26 R(16,23) 1.4124 -DE/DX = 0.0 ! ! R27 R(17,20) 1.0734 -DE/DX = 0.0 ! ! R28 R(17,22) 1.4124 -DE/DX = 0.0 ! ! A1 A(2,1,4) 117.9422 -DE/DX = 0.0 ! ! A2 A(2,1,5) 121.1548 -DE/DX = 0.0 ! ! A3 A(4,1,5) 120.1485 -DE/DX = 0.0 ! ! A4 A(1,2,6) 120.6853 -DE/DX = 0.0 ! ! A5 A(1,2,12) 120.1859 -DE/DX = 0.0 ! ! A6 A(1,2,16) 95.6275 -DE/DX = 0.0 ! ! A7 A(1,2,19) 88.4234 -DE/DX = 0.0 ! ! A8 A(6,2,12) 114.8024 -DE/DX = 0.0 ! ! A9 A(6,2,16) 98.0269 -DE/DX = 0.0 ! ! A10 A(6,2,19) 79.4415 -DE/DX = 0.0 ! ! A11 A(12,2,16) 97.2402 -DE/DX = 0.0 ! ! A12 A(12,2,19) 122.9436 -DE/DX = 0.0 ! ! A13 A(4,3,7) 120.6863 -DE/DX = 0.0 ! ! A14 A(4,3,9) 120.1881 -DE/DX = 0.0 ! ! A15 A(4,3,17) 95.6232 -DE/DX = 0.0 ! ! A16 A(4,3,20) 88.4205 -DE/DX = 0.0 ! ! A17 A(7,3,9) 114.8045 -DE/DX = 0.0 ! ! A18 A(7,3,17) 98.021 -DE/DX = 0.0 ! ! A19 A(9,3,17) 97.2377 -DE/DX = 0.0 ! ! A20 A(9,3,20) 122.9393 -DE/DX = 0.0 ! ! A21 A(1,4,3) 117.9434 -DE/DX = 0.0 ! ! A22 A(1,4,8) 120.1476 -DE/DX = 0.0 ! ! A23 A(3,4,8) 121.1545 -DE/DX = 0.0 ! ! A24 A(3,9,10) 107.9324 -DE/DX = 0.0 ! ! A25 A(3,9,11) 109.9038 -DE/DX = 0.0 ! ! A26 A(3,9,12) 112.8075 -DE/DX = 0.0 ! ! A27 A(10,9,11) 105.7646 -DE/DX = 0.0 ! ! A28 A(10,9,12) 109.5664 -DE/DX = 0.0 ! ! A29 A(11,9,12) 110.5889 -DE/DX = 0.0 ! ! A30 A(2,12,9) 112.808 -DE/DX = 0.0 ! ! A31 A(2,12,13) 107.9312 -DE/DX = 0.0 ! ! A32 A(2,12,14) 109.9043 -DE/DX = 0.0 ! ! A33 A(9,12,13) 109.5658 -DE/DX = 0.0 ! ! A34 A(9,12,14) 110.5894 -DE/DX = 0.0 ! ! A35 A(13,12,14) 105.7648 -DE/DX = 0.0 ! ! A36 A(18,15,21) 115.8999 -DE/DX = 0.0 ! ! A37 A(18,15,22) 108.2053 -DE/DX = 0.0 ! ! A38 A(18,15,23) 108.2056 -DE/DX = 0.0 ! ! A39 A(21,15,22) 108.7399 -DE/DX = 0.0 ! ! A40 A(21,15,23) 108.7406 -DE/DX = 0.0 ! ! A41 A(22,15,23) 106.6733 -DE/DX = 0.0 ! ! A42 A(2,16,17) 107.7701 -DE/DX = 0.0 ! ! A43 A(2,16,23) 102.6273 -DE/DX = 0.0 ! ! A44 A(17,16,19) 131.845 -DE/DX = 0.0 ! ! A45 A(17,16,23) 109.2046 -DE/DX = 0.0 ! ! A46 A(19,16,23) 111.2125 -DE/DX = 0.0 ! ! A47 A(3,17,16) 107.7634 -DE/DX = 0.0 ! ! A48 A(3,17,22) 102.6242 -DE/DX = 0.0 ! ! A49 A(16,17,20) 131.8513 -DE/DX = 0.0 ! ! A50 A(16,17,22) 109.2058 -DE/DX = 0.0 ! ! A51 A(20,17,22) 111.213 -DE/DX = 0.0 ! ! A52 A(7,20,17) 84.0822 -DE/DX = 0.0 ! ! A53 A(15,22,17) 107.4018 -DE/DX = 0.0 ! ! A54 A(15,23,16) 107.4017 -DE/DX = 0.0 ! ! D1 D(4,1,2,6) -169.2681 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) 35.2973 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) -66.4633 -DE/DX = 0.0 ! ! D4 D(4,1,2,19) -92.535 -DE/DX = 0.0 ! ! D5 D(5,1,2,6) 0.7941 -DE/DX = 0.0 ! ! D6 D(5,1,2,12) -154.6405 -DE/DX = 0.0 ! ! D7 D(5,1,2,16) 103.5989 -DE/DX = 0.0 ! ! D8 D(5,1,2,19) 77.5272 -DE/DX = 0.0 ! ! D9 D(2,1,4,3) -0.0034 -DE/DX = 0.0 ! ! D10 D(2,1,4,8) 170.163 -DE/DX = 0.0 ! ! D11 D(5,1,4,3) -170.1695 -DE/DX = 0.0 ! ! D12 D(5,1,4,8) -0.0031 -DE/DX = 0.0 ! ! D13 D(1,2,12,9) -33.6248 -DE/DX = 0.0 ! ! D14 D(1,2,12,13) 87.5682 -DE/DX = 0.0 ! ! D15 D(1,2,12,14) -157.5423 -DE/DX = 0.0 ! ! D16 D(6,2,12,9) 169.5696 -DE/DX = 0.0 ! ! D17 D(6,2,12,13) -69.2374 -DE/DX = 0.0 ! ! D18 D(6,2,12,14) 45.652 -DE/DX = 0.0 ! ! D19 D(16,2,12,9) 67.2262 -DE/DX = 0.0 ! ! D20 D(16,2,12,13) -171.5809 -DE/DX = 0.0 ! ! D21 D(16,2,12,14) -56.6914 -DE/DX = 0.0 ! ! D22 D(19,2,12,9) 76.1918 -DE/DX = 0.0 ! ! D23 D(19,2,12,13) -162.6152 -DE/DX = 0.0 ! ! D24 D(19,2,12,14) -47.7258 -DE/DX = 0.0 ! ! D25 D(1,2,16,17) 58.2632 -DE/DX = 0.0 ! ! D26 D(1,2,16,23) 173.4635 -DE/DX = 0.0 ! ! D27 D(6,2,16,17) -179.6122 -DE/DX = 0.0 ! ! D28 D(6,2,16,23) -64.4119 -DE/DX = 0.0 ! ! D29 D(12,2,16,17) -63.1913 -DE/DX = 0.0 ! ! D30 D(12,2,16,23) 52.009 -DE/DX = 0.0 ! ! D31 D(7,3,4,1) 169.2595 -DE/DX = 0.0 ! ! D32 D(7,3,4,8) -0.8029 -DE/DX = 0.0 ! ! D33 D(9,3,4,1) -35.2913 -DE/DX = 0.0 ! ! D34 D(9,3,4,8) 154.6462 -DE/DX = 0.0 ! ! D35 D(17,3,4,1) 66.4641 -DE/DX = 0.0 ! ! D36 D(17,3,4,8) -103.5983 -DE/DX = 0.0 ! ! D37 D(20,3,4,1) 92.5344 -DE/DX = 0.0 ! ! D38 D(20,3,4,8) -77.528 -DE/DX = 0.0 ! ! D39 D(4,3,9,10) -87.575 -DE/DX = 0.0 ! ! D40 D(4,3,9,11) 157.5354 -DE/DX = 0.0 ! ! D41 D(4,3,9,12) 33.6192 -DE/DX = 0.0 ! ! D42 D(7,3,9,10) 69.2442 -DE/DX = 0.0 ! ! D43 D(7,3,9,11) -45.6454 -DE/DX = 0.0 ! ! D44 D(7,3,9,12) -169.5616 -DE/DX = 0.0 ! ! D45 D(17,3,9,10) 171.5802 -DE/DX = 0.0 ! ! D46 D(17,3,9,11) 56.6906 -DE/DX = 0.0 ! ! D47 D(17,3,9,12) -67.2256 -DE/DX = 0.0 ! ! D48 D(20,3,9,10) 162.6145 -DE/DX = 0.0 ! ! D49 D(20,3,9,11) 47.7249 -DE/DX = 0.0 ! ! D50 D(20,3,9,12) -76.1912 -DE/DX = 0.0 ! ! D51 D(4,3,17,16) -58.2656 -DE/DX = 0.0 ! ! D52 D(4,3,17,22) -173.463 -DE/DX = 0.0 ! ! D53 D(7,3,17,16) 179.611 -DE/DX = 0.0 ! ! D54 D(7,3,17,22) 64.4135 -DE/DX = 0.0 ! ! D55 D(9,3,17,16) 63.1898 -DE/DX = 0.0 ! ! D56 D(9,3,17,22) -52.0077 -DE/DX = 0.0 ! ! D57 D(17,7,20,3) 42.0988 -DE/DX = 0.0 ! ! D58 D(3,9,12,2) 0.0027 -DE/DX = 0.0 ! ! D59 D(3,9,12,13) -120.2568 -DE/DX = 0.0 ! ! D60 D(3,9,12,14) 123.5418 -DE/DX = 0.0 ! ! D61 D(10,9,12,2) 120.2637 -DE/DX = 0.0 ! ! D62 D(10,9,12,13) 0.0043 -DE/DX = 0.0 ! ! D63 D(10,9,12,14) -116.1972 -DE/DX = 0.0 ! ! D64 D(11,9,12,2) -123.535 -DE/DX = 0.0 ! ! D65 D(11,9,12,13) 116.2056 -DE/DX = 0.0 ! ! D66 D(11,9,12,14) 0.0041 -DE/DX = 0.0 ! ! D67 D(18,15,22,17) 119.4929 -DE/DX = 0.0 ! ! D68 D(21,15,22,17) -113.8421 -DE/DX = 0.0 ! ! D69 D(23,15,22,17) 3.2723 -DE/DX = 0.0 ! ! D70 D(18,15,23,16) -119.4958 -DE/DX = 0.0 ! ! D71 D(21,15,23,16) 113.8386 -DE/DX = 0.0 ! ! D72 D(22,15,23,16) -3.2753 -DE/DX = 0.0 ! ! D73 D(2,16,17,3) 0.0012 -DE/DX = 0.0 ! ! D74 D(2,16,17,20) -103.4963 -DE/DX = 0.0 ! ! D75 D(2,16,17,22) 110.7714 -DE/DX = 0.0 ! ! D76 D(19,16,17,3) 103.5081 -DE/DX = 0.0 ! ! D77 D(19,16,17,20) 0.0106 -DE/DX = 0.0 ! ! D78 D(19,16,17,22) -145.7217 -DE/DX = 0.0 ! ! D79 D(23,16,17,3) -110.7753 -DE/DX = 0.0 ! ! D80 D(23,16,17,20) 145.7271 -DE/DX = 0.0 ! ! D81 D(23,16,17,22) -0.0051 -DE/DX = 0.0 ! ! D82 D(2,16,23,15) -112.083 -DE/DX = 0.0 ! ! D83 D(17,16,23,15) 2.0734 -DE/DX = 0.0 ! ! D84 D(19,16,23,15) 155.3221 -DE/DX = 0.0 ! ! D85 D(16,17,20,7) 131.2215 -DE/DX = 0.0 ! ! D86 D(22,17,20,7) -83.5545 -DE/DX = 0.0 ! ! D87 D(3,17,22,15) 112.0825 -DE/DX = 0.0 ! ! D88 D(16,17,22,15) -2.0653 -DE/DX = 0.0 ! ! 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Rockne Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 31 13:45:22 2017.