Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10072. 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 15-Dec-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Temp\EndoStep2DFT.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d) geom=connectivity gfprint integral=grid=ultr afine ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.60059 -0.67087 1.46964 C 0.72388 -1.30243 0.09872 C 2.04026 -0.77329 -0.53642 C 2.04024 0.77325 -0.53655 C 0.72406 1.30242 0.09921 C 0.60076 0.6705 1.46982 H 0.52268 -1.30995 2.33451 H 0.70683 -2.40848 0.14428 H 2.90151 -1.15578 0.03963 H 2.9018 1.15596 0.0387 H 0.70722 2.40844 0.14507 H 0.52293 1.30932 2.33489 C -0.42783 -0.77927 -0.80274 C -2.73931 -0.00767 -0.24707 C -0.42779 0.77962 -0.80261 H -0.40511 -1.23373 -1.81085 H -3.44984 -0.00756 -1.08446 H -3.42206 -0.0079 0.61419 H -0.40445 1.23428 -1.81062 O -1.72282 -1.15199 -0.28353 O -1.72275 1.15207 -0.28335 H 2.15594 1.16532 -1.56076 H 2.15684 -1.16552 -1.5604 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5144 estimate D2E/DX2 ! ! R2 R(1,6) 1.3414 estimate D2E/DX2 ! ! R3 R(1,7) 1.0782 estimate D2E/DX2 ! ! R4 R(2,3) 1.5544 estimate D2E/DX2 ! ! R5 R(2,8) 1.1071 estimate D2E/DX2 ! ! R6 R(2,13) 1.5533 estimate D2E/DX2 ! ! R7 R(3,4) 1.5465 estimate D2E/DX2 ! ! R8 R(3,9) 1.1045 estimate D2E/DX2 ! ! R9 R(3,23) 1.1027 estimate D2E/DX2 ! ! R10 R(4,5) 1.5545 estimate D2E/DX2 ! ! R11 R(4,10) 1.1044 estimate D2E/DX2 ! ! R12 R(4,22) 1.1028 estimate D2E/DX2 ! ! R13 R(5,6) 1.5143 estimate D2E/DX2 ! ! R14 R(5,11) 1.1071 estimate D2E/DX2 ! ! R15 R(5,15) 1.5535 estimate D2E/DX2 ! ! R16 R(6,12) 1.0782 estimate D2E/DX2 ! ! R17 R(13,15) 1.5589 estimate D2E/DX2 ! ! R18 R(13,16) 1.1061 estimate D2E/DX2 ! ! R19 R(13,20) 1.4441 estimate D2E/DX2 ! ! R20 R(14,17) 1.0982 estimate D2E/DX2 ! ! R21 R(14,18) 1.0991 estimate D2E/DX2 ! ! R22 R(14,20) 1.531 estimate D2E/DX2 ! ! R23 R(14,21) 1.5426 estimate D2E/DX2 ! ! R24 R(15,19) 1.106 estimate D2E/DX2 ! ! R25 R(15,21) 1.444 estimate D2E/DX2 ! ! A1 A(2,1,6) 114.6542 estimate D2E/DX2 ! ! A2 A(2,1,7) 119.0018 estimate D2E/DX2 ! ! A3 A(6,1,7) 126.344 estimate D2E/DX2 ! ! A4 A(1,2,3) 107.2697 estimate D2E/DX2 ! ! A5 A(1,2,8) 112.2172 estimate D2E/DX2 ! ! A6 A(1,2,13) 108.9373 estimate D2E/DX2 ! ! A7 A(3,2,8) 111.7112 estimate D2E/DX2 ! ! A8 A(3,2,13) 106.0293 estimate D2E/DX2 ! ! A9 A(8,2,13) 110.4229 estimate D2E/DX2 ! ! A10 A(2,3,4) 109.9031 estimate D2E/DX2 ! ! A11 A(2,3,9) 109.2305 estimate D2E/DX2 ! ! A12 A(2,3,23) 110.358 estimate D2E/DX2 ! ! A13 A(4,3,9) 110.2646 estimate D2E/DX2 ! ! A14 A(4,3,23) 110.8311 estimate D2E/DX2 ! ! A15 A(9,3,23) 106.1826 estimate D2E/DX2 ! ! A16 A(3,4,5) 109.8998 estimate D2E/DX2 ! ! A17 A(3,4,10) 110.2723 estimate D2E/DX2 ! ! A18 A(3,4,22) 110.8309 estimate D2E/DX2 ! ! A19 A(5,4,10) 109.2405 estimate D2E/DX2 ! ! A20 A(5,4,22) 110.3432 estimate D2E/DX2 ! ! A21 A(10,4,22) 106.1835 estimate D2E/DX2 ! ! A22 A(4,5,6) 107.2809 estimate D2E/DX2 ! ! A23 A(4,5,11) 111.7087 estimate D2E/DX2 ! ! A24 A(4,5,15) 106.0102 estimate D2E/DX2 ! ! A25 A(6,5,11) 112.2196 estimate D2E/DX2 ! ! A26 A(6,5,15) 108.9427 estimate D2E/DX2 ! ! A27 A(11,5,15) 110.4247 estimate D2E/DX2 ! ! A28 A(1,6,5) 114.657 estimate D2E/DX2 ! ! A29 A(1,6,12) 126.3413 estimate D2E/DX2 ! ! A30 A(5,6,12) 119.0018 estimate D2E/DX2 ! ! A31 A(2,13,15) 109.6785 estimate D2E/DX2 ! ! A32 A(2,13,16) 112.0453 estimate D2E/DX2 ! ! A33 A(2,13,20) 111.6731 estimate D2E/DX2 ! ! A34 A(15,13,16) 114.2653 estimate D2E/DX2 ! ! A35 A(15,13,20) 104.9566 estimate D2E/DX2 ! ! A36 A(16,13,20) 103.8902 estimate D2E/DX2 ! ! A37 A(17,14,18) 101.28 estimate D2E/DX2 ! ! A38 A(17,14,20) 114.2971 estimate D2E/DX2 ! ! A39 A(17,14,21) 114.101 estimate D2E/DX2 ! ! A40 A(18,14,20) 115.5279 estimate D2E/DX2 ! ! A41 A(18,14,21) 115.3374 estimate D2E/DX2 ! ! A42 A(20,14,21) 97.1136 estimate D2E/DX2 ! ! A43 A(5,15,13) 109.6693 estimate D2E/DX2 ! ! A44 A(5,15,19) 112.0285 estimate D2E/DX2 ! ! A45 A(5,15,21) 111.6762 estimate D2E/DX2 ! ! A46 A(13,15,19) 114.2673 estimate D2E/DX2 ! ! A47 A(13,15,21) 104.9474 estimate D2E/DX2 ! ! A48 A(19,15,21) 103.9232 estimate D2E/DX2 ! ! A49 A(13,20,14) 114.2689 estimate D2E/DX2 ! ! A50 A(14,21,15) 113.9218 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 57.6575 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -179.2878 estimate D2E/DX2 ! ! D3 D(6,1,2,13) -56.6968 estimate D2E/DX2 ! ! D4 D(7,1,2,3) -122.341 estimate D2E/DX2 ! ! D5 D(7,1,2,8) 0.7136 estimate D2E/DX2 ! ! D6 D(7,1,2,13) 123.3046 estimate D2E/DX2 ! ! D7 D(2,1,6,5) 0.0059 estimate D2E/DX2 ! ! D8 D(2,1,6,12) 179.9963 estimate D2E/DX2 ! ! D9 D(7,1,6,5) -179.9956 estimate D2E/DX2 ! ! D10 D(7,1,6,12) -0.0052 estimate D2E/DX2 ! ! D11 D(1,2,3,4) -54.7651 estimate D2E/DX2 ! ! D12 D(1,2,3,9) 66.3276 estimate D2E/DX2 ! ! D13 D(1,2,3,23) -177.2956 estimate D2E/DX2 ! ! D14 D(8,2,3,4) -178.1315 estimate D2E/DX2 ! ! D15 D(8,2,3,9) -57.0388 estimate D2E/DX2 ! ! D16 D(8,2,3,23) 59.3381 estimate D2E/DX2 ! ! D17 D(13,2,3,4) 61.5252 estimate D2E/DX2 ! ! D18 D(13,2,3,9) -177.3821 estimate D2E/DX2 ! ! D19 D(13,2,3,23) -61.0052 estimate D2E/DX2 ! ! D20 D(1,2,13,15) 53.7706 estimate D2E/DX2 ! ! D21 D(1,2,13,16) -178.2266 estimate D2E/DX2 ! ! D22 D(1,2,13,20) -62.1464 estimate D2E/DX2 ! ! D23 D(3,2,13,15) -61.3881 estimate D2E/DX2 ! ! D24 D(3,2,13,16) 66.6147 estimate D2E/DX2 ! ! D25 D(3,2,13,20) -177.3052 estimate D2E/DX2 ! ! D26 D(8,2,13,15) 177.4347 estimate D2E/DX2 ! ! D27 D(8,2,13,16) -54.5624 estimate D2E/DX2 ! ! D28 D(8,2,13,20) 61.5177 estimate D2E/DX2 ! ! D29 D(2,3,4,5) 0.0285 estimate D2E/DX2 ! ! D30 D(2,3,4,10) 120.5132 estimate D2E/DX2 ! ! D31 D(2,3,4,22) -122.2007 estimate D2E/DX2 ! ! D32 D(9,3,4,5) -120.441 estimate D2E/DX2 ! ! D33 D(9,3,4,10) 0.0437 estimate D2E/DX2 ! ! D34 D(9,3,4,22) 117.3299 estimate D2E/DX2 ! ! D35 D(23,3,4,5) 122.2787 estimate D2E/DX2 ! ! D36 D(23,3,4,10) -117.2367 estimate D2E/DX2 ! ! D37 D(23,3,4,22) 0.0495 estimate D2E/DX2 ! ! D38 D(3,4,5,6) 54.7266 estimate D2E/DX2 ! ! D39 D(3,4,5,11) 178.1021 estimate D2E/DX2 ! ! D40 D(3,4,5,15) -61.566 estimate D2E/DX2 ! ! D41 D(10,4,5,6) -66.3799 estimate D2E/DX2 ! ! D42 D(10,4,5,11) 56.9956 estimate D2E/DX2 ! ! D43 D(10,4,5,15) 177.3276 estimate D2E/DX2 ! ! D44 D(22,4,5,6) 177.2447 estimate D2E/DX2 ! ! D45 D(22,4,5,11) -59.3798 estimate D2E/DX2 ! ! D46 D(22,4,5,15) 60.9522 estimate D2E/DX2 ! ! D47 D(4,5,6,1) -57.6555 estimate D2E/DX2 ! ! D48 D(4,5,6,12) 122.3534 estimate D2E/DX2 ! ! D49 D(11,5,6,1) 179.2837 estimate D2E/DX2 ! ! D50 D(11,5,6,12) -0.7075 estimate D2E/DX2 ! ! D51 D(15,5,6,1) 56.685 estimate D2E/DX2 ! ! D52 D(15,5,6,12) -123.3062 estimate D2E/DX2 ! ! D53 D(4,5,15,13) 61.4018 estimate D2E/DX2 ! ! D54 D(4,5,15,19) -66.5834 estimate D2E/DX2 ! ! D55 D(4,5,15,21) 177.3038 estimate D2E/DX2 ! ! D56 D(6,5,15,13) -53.7627 estimate D2E/DX2 ! ! D57 D(6,5,15,19) 178.2521 estimate D2E/DX2 ! ! D58 D(6,5,15,21) 62.1393 estimate D2E/DX2 ! ! D59 D(11,5,15,13) -177.4347 estimate D2E/DX2 ! ! D60 D(11,5,15,19) 54.58 estimate D2E/DX2 ! ! D61 D(11,5,15,21) -61.5328 estimate D2E/DX2 ! ! D62 D(2,13,15,5) -0.0058 estimate D2E/DX2 ! ! D63 D(2,13,15,19) 126.7256 estimate D2E/DX2 ! ! D64 D(2,13,15,21) -120.0993 estimate D2E/DX2 ! ! D65 D(16,13,15,5) -126.7658 estimate D2E/DX2 ! ! D66 D(16,13,15,19) -0.0345 estimate D2E/DX2 ! ! D67 D(16,13,15,21) 113.1407 estimate D2E/DX2 ! ! D68 D(20,13,15,5) 120.0939 estimate D2E/DX2 ! ! D69 D(20,13,15,19) -113.1747 estimate D2E/DX2 ! ! D70 D(20,13,15,21) 0.0004 estimate D2E/DX2 ! ! D71 D(2,13,20,14) 133.0571 estimate D2E/DX2 ! ! D72 D(15,13,20,14) 14.2916 estimate D2E/DX2 ! ! D73 D(16,13,20,14) -105.9899 estimate D2E/DX2 ! ! D74 D(17,14,20,13) 99.4829 estimate D2E/DX2 ! ! D75 D(18,14,20,13) -143.5529 estimate D2E/DX2 ! ! D76 D(21,14,20,13) -21.0376 estimate D2E/DX2 ! ! D77 D(17,14,21,15) -99.6902 estimate D2E/DX2 ! ! D78 D(18,14,21,15) 143.6363 estimate D2E/DX2 ! ! D79 D(20,14,21,15) 20.9794 estimate D2E/DX2 ! ! D80 D(5,15,21,14) -132.894 estimate D2E/DX2 ! ! D81 D(13,15,21,14) -14.1433 estimate D2E/DX2 ! ! D82 D(19,15,21,14) 106.1513 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.600586 -0.670870 1.469637 2 6 0 0.723879 -1.302425 0.098719 3 6 0 2.040259 -0.773292 -0.536421 4 6 0 2.040243 0.773249 -0.536552 5 6 0 0.724055 1.302415 0.099208 6 6 0 0.600756 0.670499 1.469822 7 1 0 0.522683 -1.309950 2.334510 8 1 0 0.706834 -2.408478 0.144279 9 1 0 2.901513 -1.155780 0.039632 10 1 0 2.901804 1.155955 0.038696 11 1 0 0.707221 2.408442 0.145073 12 1 0 0.522934 1.309316 2.334890 13 6 0 -0.427827 -0.779265 -0.802735 14 6 0 -2.739306 -0.007673 -0.247073 15 6 0 -0.427792 0.779621 -0.802610 16 1 0 -0.405107 -1.233733 -1.810854 17 1 0 -3.449837 -0.007564 -1.084459 18 1 0 -3.422062 -0.007899 0.614194 19 1 0 -0.404446 1.234280 -1.810618 20 8 0 -1.722822 -1.151988 -0.283533 21 8 0 -1.722747 1.152074 -0.283346 22 1 0 2.155942 1.165321 -1.560757 23 1 0 2.156844 -1.165517 -1.560400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514424 0.000000 3 C 2.471319 1.554426 0.000000 4 C 2.860574 2.538662 1.546541 0.000000 5 C 2.405655 2.604840 2.538696 1.554528 0.000000 6 C 1.341369 2.405725 2.860369 2.471481 1.514300 7 H 1.078192 2.244838 3.291395 3.858200 3.444064 8 H 2.187954 1.107122 2.217027 3.516376 3.711207 9 H 2.752148 2.183366 1.104487 2.189732 3.284447 10 H 3.268101 3.284904 2.189752 1.104383 2.183507 11 H 3.353804 3.711194 3.516370 2.217074 1.107106 12 H 2.162367 3.444130 3.857973 3.291622 2.244721 13 C 2.496609 1.553300 2.482420 2.927887 2.544352 14 C 3.813371 3.713436 4.849138 4.851570 3.719020 15 C 2.885237 2.544338 2.928083 2.482342 1.553493 16 H 3.477047 2.219414 2.795711 3.410507 3.369776 17 H 4.834181 4.527304 5.570264 5.572329 4.531941 18 H 4.165694 4.373824 5.634420 5.636593 4.378632 19 H 3.924253 3.369504 3.410353 2.795049 2.219368 20 O 2.950136 2.480946 3.790533 4.234526 3.486803 21 O 3.434232 3.486620 4.234536 3.790477 2.481086 22 H 3.869628 3.300672 2.195647 1.102770 2.196492 23 H 3.442054 2.196545 1.102708 2.195603 3.301192 6 7 8 9 10 6 C 0.000000 7 H 2.162397 0.000000 8 H 3.353866 2.457191 0.000000 9 H 3.267143 3.308937 2.529193 0.000000 10 H 2.752928 4.124520 4.187389 2.311735 0.000000 11 H 2.187862 4.319042 4.816920 4.186850 2.529078 12 H 1.078186 2.619266 4.319096 4.123414 3.309841 13 C 2.885189 3.320753 2.199688 3.454830 3.942020 14 C 3.816236 4.359021 4.218163 5.763609 5.766959 15 C 2.496751 3.887317 3.513965 3.942007 3.454798 16 H 3.924372 4.248605 2.537515 3.790001 4.479632 17 H 4.836468 5.400599 4.955007 6.551460 6.554281 18 H 4.168379 4.496202 4.799102 6.452546 6.455775 19 H 3.477005 4.951238 4.280917 4.479417 3.789114 20 O 3.434345 3.452737 2.768577 4.635615 5.178571 21 O 2.950285 4.237533 4.331658 5.178251 4.635752 22 H 3.442072 4.895672 4.216527 2.916270 1.764836 23 H 3.869704 4.226307 2.559963 1.764860 2.915700 11 12 13 14 15 11 H 0.000000 12 H 2.457100 0.000000 13 C 3.513993 3.887262 0.000000 14 C 4.227285 4.363852 2.499410 0.000000 15 C 2.199867 3.320898 1.558886 2.504307 0.000000 16 H 4.281164 4.951318 1.106057 3.065472 2.251814 17 H 4.962859 5.404538 3.131682 1.098212 3.135579 18 H 4.807261 4.500982 3.401196 1.099062 3.404875 19 H 2.537555 4.248635 2.251830 3.072246 1.106047 20 O 4.331913 4.237638 1.444128 1.531021 2.382783 21 O 2.768889 3.452965 2.382573 1.542635 1.444045 22 H 2.560078 4.226525 3.321427 5.202416 2.720153 23 H 4.217016 4.895686 2.720987 5.199780 3.322371 16 17 18 19 20 16 H 0.000000 17 H 3.361773 0.000000 18 H 4.060239 1.698880 0.000000 19 H 2.468013 3.368069 4.065554 0.000000 20 O 2.018852 2.221209 2.236575 3.124801 0.000000 21 O 3.124345 2.229211 2.244724 2.019216 2.304062 22 H 3.518093 5.746936 6.100900 2.573475 4.695320 23 H 2.575068 5.744758 6.098617 3.518784 4.084407 21 22 23 21 O 0.000000 22 H 4.083648 0.000000 23 H 4.696096 2.330838 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.783896 -0.671566 1.470454 2 6 0 0.780926 -1.302818 0.093867 3 6 0 2.034753 -0.775317 -0.658397 4 6 0 2.036942 0.771222 -0.658189 5 6 0 0.784879 1.302019 0.094906 6 6 0 0.786005 0.669801 1.470916 7 1 0 0.784162 -1.310837 2.338689 8 1 0 0.766516 -2.408861 0.140549 9 1 0 2.944338 -1.159217 -0.163254 10 1 0 2.947856 1.152515 -0.163708 11 1 0 0.773877 2.408053 0.142355 12 1 0 0.788201 1.308426 2.339615 13 6 0 -0.447336 -0.777724 -0.698844 14 6 0 -2.697500 -0.003073 0.065178 15 6 0 -0.445056 0.781160 -0.698383 16 1 0 -0.517168 -1.231873 -1.704942 17 1 0 -3.481335 -0.001673 -0.704022 18 1 0 -3.298985 -0.002637 0.985043 19 1 0 -0.512951 1.236136 -1.704229 20 8 0 -1.690201 -1.148804 -0.063949 21 8 0 -1.686807 1.155255 -0.063267 22 1 0 2.059450 1.163487 -1.688589 23 1 0 2.057040 -1.167350 -1.688824 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0618585 1.0918059 0.9892651 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 1.481348896170 -1.269076553553 2.778756112189 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 1.481348896170 -1.269076553553 2.778756112189 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 1.481348896170 -1.269076553553 2.778756112189 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 1.481348896170 -1.269076553553 2.778756112189 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 1.475736295678 -2.461968724723 0.177383554515 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 1.475736295678 -2.461968724723 0.177383554515 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 1.475736295678 -2.461968724723 0.177383554515 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 1.475736295678 -2.461968724723 0.177383554515 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 3.845125694920 -1.465137381114 -1.244190908435 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 3.845125694920 -1.465137381114 -1.244190908435 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 3.845125694920 -1.465137381114 -1.244190908435 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 3.845125694920 -1.465137381114 -1.244190908435 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 3.849261890306 1.457398619419 -1.243797649380 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 3.849261890306 1.457398619419 -1.243797649380 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 3.849261890306 1.457398619419 -1.243797649380 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 3.849261890306 1.457398619419 -1.243797649380 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 1.483206939652 2.460459532868 0.179346454293 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 18 SP 3 bf 62 - 65 1.483206939652 2.460459532868 0.179346454293 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 19 SP 1 bf 66 - 69 1.483206939652 2.460459532868 0.179346454293 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 1.483206939652 2.460459532868 0.179346454293 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 1.485333786648 1.265740262023 2.779627522370 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C6 Shell 22 SP 3 bf 77 - 80 1.485333786648 1.265740262023 2.779627522370 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C6 Shell 23 SP 1 bf 81 - 84 1.485333786648 1.265740262023 2.779627522370 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 1.485333786648 1.265740262023 2.779627522370 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 1.481851953139 -2.477122352923 4.419481199559 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 26 S 1 bf 92 - 92 1.481851953139 -2.477122352923 4.419481199559 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 1.448504512578 -4.552088377225 0.265599448750 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 28 S 1 bf 94 - 94 1.448504512578 -4.552088377225 0.265599448750 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 5.563993399908 -2.190603303772 -0.308504777733 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 30 S 1 bf 96 - 96 5.563993399908 -2.190603303772 -0.308504777733 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 5.570641345385 2.177937987874 -0.309364070700 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 5.570641345385 2.177937987874 -0.309364070700 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 1.462416199771 4.550560109774 0.269011179710 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 1.462416199771 4.550560109774 0.269011179710 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 1.489484052732 2.472566937326 4.421232010330 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 1.489484052732 2.472566937326 4.421232010330 0.1612777588D+00 0.1000000000D+01 Atom C13 Shell 37 S 6 bf 103 - 103 -0.845342682231 -1.469685252852 -1.320623628512 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C13 Shell 38 SP 3 bf 104 - 107 -0.845342682231 -1.469685252852 -1.320623628512 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C13 Shell 39 SP 1 bf 108 - 111 -0.845342682231 -1.469685252852 -1.320623628512 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 40 D 1 bf 112 - 117 -0.845342682231 -1.469685252852 -1.320623628512 0.8000000000D+00 0.1000000000D+01 Atom C14 Shell 41 S 6 bf 118 - 118 -5.097535528352 -0.005806865934 0.123168315757 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C14 Shell 42 SP 3 bf 119 - 122 -5.097535528352 -0.005806865934 0.123168315757 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C14 Shell 43 SP 1 bf 123 - 126 -5.097535528352 -0.005806865934 0.123168315757 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C14 Shell 44 D 1 bf 127 - 132 -5.097535528352 -0.005806865934 0.123168315757 0.8000000000D+00 0.1000000000D+01 Atom C15 Shell 45 S 6 bf 133 - 133 -0.841033019117 1.476179088473 -1.319752301499 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C15 Shell 46 SP 3 bf 134 - 137 -0.841033019117 1.476179088473 -1.319752301499 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C15 Shell 47 SP 1 bf 138 - 141 -0.841033019117 1.476179088473 -1.319752301499 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 48 D 1 bf 142 - 147 -0.841033019117 1.476179088473 -1.319752301499 0.8000000000D+00 0.1000000000D+01 Atom H16 Shell 49 S 3 bf 148 - 148 -0.977306435188 -2.327902649617 -3.221873465098 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 50 S 1 bf 149 - 149 -0.977306435188 -2.327902649617 -3.221873465098 0.1612777588D+00 0.1000000000D+01 Atom H17 Shell 51 S 3 bf 150 - 150 -6.578770555915 -0.003161229721 -1.330409334296 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 52 S 1 bf 151 - 151 -6.578770555915 -0.003161229721 -1.330409334296 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 53 S 3 bf 152 - 152 -6.234177483774 -0.004983438583 1.861461550576 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 54 S 1 bf 153 - 153 -6.234177483774 -0.004983438583 1.861461550576 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 55 S 3 bf 154 - 154 -0.969337222275 2.335959198319 -3.220526504237 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 56 S 1 bf 155 - 155 -0.969337222275 2.335959198319 -3.220526504237 0.1612777588D+00 0.1000000000D+01 Atom O20 Shell 57 S 6 bf 156 - 156 -3.194016580562 -2.170925567350 -0.120845617526 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O20 Shell 58 SP 3 bf 157 - 160 -3.194016580562 -2.170925567350 -0.120845617526 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O20 Shell 59 SP 1 bf 161 - 164 -3.194016580562 -2.170925567350 -0.120845617526 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O20 Shell 60 D 1 bf 165 - 170 -3.194016580562 -2.170925567350 -0.120845617526 0.8000000000D+00 0.1000000000D+01 Atom O21 Shell 61 S 6 bf 171 - 171 -3.187602642942 2.183115707778 -0.119557554841 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O21 Shell 62 SP 3 bf 172 - 175 -3.187602642942 2.183115707778 -0.119557554841 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O21 Shell 63 SP 1 bf 176 - 179 -3.187602642942 2.183115707778 -0.119557554841 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O21 Shell 64 D 1 bf 180 - 185 -3.187602642942 2.183115707778 -0.119557554841 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 3.891797317008 2.198671566143 -3.190971599383 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 66 S 1 bf 187 - 187 3.891797317008 2.198671566143 -3.190971599383 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 3.887243062623 -2.205971918660 -3.191415086326 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 3.887243062623 -2.205971918660 -3.191415086326 0.1612777588D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 663.2269336602 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.99D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.550548194 A.U. after 13 cycles NFock= 13 Conv=0.83D-08 -V/T= 2.0103 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14182 -19.14087 -10.29394 -10.23755 -10.23699 Alpha occ. eigenvalues -- -10.19291 -10.19272 -10.18744 -10.18723 -10.17681 Alpha occ. eigenvalues -- -10.17598 -1.03143 -0.95234 -0.85679 -0.74500 Alpha occ. eigenvalues -- -0.74020 -0.73773 -0.64883 -0.59869 -0.59117 Alpha occ. eigenvalues -- -0.58569 -0.52155 -0.48431 -0.47558 -0.47023 Alpha occ. eigenvalues -- -0.46234 -0.43553 -0.43044 -0.40740 -0.39242 Alpha occ. eigenvalues -- -0.38471 -0.37650 -0.37601 -0.34242 -0.32763 Alpha occ. eigenvalues -- -0.30692 -0.29745 -0.29383 -0.25203 -0.24419 Alpha occ. eigenvalues -- -0.23969 Alpha virt. eigenvalues -- 0.02379 0.05968 0.08029 0.09196 0.11112 Alpha virt. eigenvalues -- 0.12391 0.14006 0.14089 0.15685 0.16337 Alpha virt. eigenvalues -- 0.16617 0.16977 0.18407 0.18812 0.19768 Alpha virt. eigenvalues -- 0.20988 0.22223 0.22662 0.22838 0.24152 Alpha virt. eigenvalues -- 0.25351 0.29449 0.29920 0.34729 0.41023 Alpha virt. eigenvalues -- 0.42262 0.48229 0.49353 0.51943 0.52443 Alpha virt. eigenvalues -- 0.53369 0.55996 0.57296 0.58835 0.60035 Alpha virt. eigenvalues -- 0.60806 0.61111 0.63856 0.64568 0.65624 Alpha virt. eigenvalues -- 0.68521 0.69342 0.70214 0.71522 0.73594 Alpha virt. eigenvalues -- 0.75132 0.79577 0.82513 0.82876 0.83268 Alpha virt. eigenvalues -- 0.84723 0.84761 0.85033 0.85577 0.87119 Alpha virt. eigenvalues -- 0.88037 0.89596 0.89783 0.90785 0.92580 Alpha virt. eigenvalues -- 0.93425 0.94909 0.95598 0.97970 1.00635 Alpha virt. eigenvalues -- 1.07874 1.09479 1.11032 1.14379 1.18184 Alpha virt. eigenvalues -- 1.19584 1.21736 1.25657 1.28133 1.30735 Alpha virt. eigenvalues -- 1.38459 1.39445 1.48334 1.49896 1.50805 Alpha virt. eigenvalues -- 1.58129 1.62071 1.63331 1.68271 1.70425 Alpha virt. eigenvalues -- 1.70599 1.71585 1.72299 1.73261 1.76224 Alpha virt. eigenvalues -- 1.76531 1.81178 1.81495 1.84841 1.87420 Alpha virt. eigenvalues -- 1.90110 1.91496 1.93004 1.94300 1.95238 Alpha virt. eigenvalues -- 1.98217 2.01519 2.03904 2.06241 2.07329 Alpha virt. eigenvalues -- 2.09212 2.11402 2.12435 2.13755 2.21757 Alpha virt. eigenvalues -- 2.26486 2.27265 2.27492 2.28886 2.36465 Alpha virt. eigenvalues -- 2.39453 2.40160 2.41268 2.43905 2.44488 Alpha virt. eigenvalues -- 2.47692 2.50994 2.53670 2.60432 2.61567 Alpha virt. eigenvalues -- 2.64807 2.67377 2.69565 2.70848 2.73567 Alpha virt. eigenvalues -- 2.75333 2.83618 2.87470 2.91010 2.92421 Alpha virt. eigenvalues -- 2.97995 3.14427 3.91330 4.13140 4.17504 Alpha virt. eigenvalues -- 4.25652 4.28849 4.34176 4.42878 4.56096 Alpha virt. eigenvalues -- 4.56988 4.70801 4.97832 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.923079 0.353013 -0.029988 -0.030047 -0.042340 0.672073 2 C 0.353013 5.078966 0.334209 -0.043441 0.002967 -0.042402 3 C -0.029988 0.334209 5.107862 0.350033 -0.043466 -0.030009 4 C -0.030047 -0.043441 0.350033 5.108255 0.333655 -0.029854 5 C -0.042340 0.002967 -0.043466 0.333655 5.080821 0.352639 6 C 0.672073 -0.042402 -0.030009 -0.029854 0.352639 4.922542 7 H 0.368344 -0.044961 0.003176 -0.000041 0.005223 -0.045825 8 H -0.036003 0.368101 -0.036135 0.005076 0.000275 0.005731 9 H -0.004662 -0.026738 0.368508 -0.031309 0.001507 0.002027 10 H 0.002024 0.001517 -0.031324 0.368454 -0.026705 -0.004670 11 H 0.005740 0.000267 0.005078 -0.036202 0.368225 -0.036004 12 H -0.045858 0.005224 -0.000041 0.003181 -0.044936 0.368350 13 C -0.030464 0.342144 -0.036634 -0.017007 -0.031390 -0.027560 14 C 0.001570 0.003177 -0.000104 -0.000106 0.003155 0.001570 15 C -0.027542 -0.031440 -0.016995 -0.036521 0.341552 -0.030298 16 H 0.006107 -0.061060 0.000781 0.000421 0.002817 0.000709 17 H 0.000085 -0.000294 0.000010 0.000010 -0.000287 0.000084 18 H -0.000003 0.000143 -0.000003 -0.000003 0.000140 0.000000 19 H 0.000708 0.002824 0.000424 0.000802 -0.061413 0.006126 20 O 0.007366 -0.047002 0.002576 0.000243 0.000250 -0.000766 21 O -0.000766 0.000263 0.000242 0.002583 -0.047174 0.007470 22 H 0.001076 0.000916 -0.033266 0.358716 -0.035867 0.005409 23 H 0.005407 -0.035818 0.358675 -0.033265 0.000925 0.001076 7 8 9 10 11 12 1 C 0.368344 -0.036003 -0.004662 0.002024 0.005740 -0.045858 2 C -0.044961 0.368101 -0.026738 0.001517 0.000267 0.005224 3 C 0.003176 -0.036135 0.368508 -0.031324 0.005078 -0.000041 4 C -0.000041 0.005076 -0.031309 0.368454 -0.036202 0.003181 5 C 0.005223 0.000275 0.001507 -0.026705 0.368225 -0.044936 6 C -0.045825 0.005731 0.002027 -0.004670 -0.036004 0.368350 7 H 0.593539 -0.005853 0.000597 -0.000021 -0.000130 -0.006144 8 H -0.005853 0.607405 -0.002378 -0.000130 0.000004 -0.000130 9 H 0.000597 -0.002378 0.587160 -0.010831 -0.000131 -0.000021 10 H -0.000021 -0.000130 -0.010831 0.587293 -0.002369 0.000594 11 H -0.000130 0.000004 -0.000131 -0.002369 0.607309 -0.005860 12 H -0.006144 -0.000130 -0.000021 0.000594 -0.005860 0.593497 13 C 0.002308 -0.035341 0.003963 0.000307 0.004983 0.000121 14 C 0.000023 -0.000252 0.000002 0.000002 -0.000251 0.000024 15 C 0.000123 0.004969 0.000307 0.003958 -0.035328 0.002309 16 H -0.000168 -0.004284 -0.000209 0.000016 -0.000160 0.000017 17 H 0.000000 -0.000005 0.000000 0.000000 -0.000005 0.000000 18 H 0.000004 0.000012 0.000000 0.000000 0.000011 0.000004 19 H 0.000017 -0.000161 0.000016 -0.000210 -0.004286 -0.000167 20 O 0.000175 0.000226 -0.000051 0.000001 -0.000069 -0.000025 21 O -0.000025 -0.000069 0.000001 -0.000051 0.000205 0.000175 22 H 0.000019 -0.000149 0.004472 -0.037405 -0.002017 -0.000194 23 H -0.000194 -0.002019 -0.037384 0.004468 -0.000149 0.000019 13 14 15 16 17 18 1 C -0.030464 0.001570 -0.027542 0.006107 0.000085 -0.000003 2 C 0.342144 0.003177 -0.031440 -0.061060 -0.000294 0.000143 3 C -0.036634 -0.000104 -0.016995 0.000781 0.000010 -0.000003 4 C -0.017007 -0.000106 -0.036521 0.000421 0.000010 -0.000003 5 C -0.031390 0.003155 0.341552 0.002817 -0.000287 0.000140 6 C -0.027560 0.001570 -0.030298 0.000709 0.000084 0.000000 7 H 0.002308 0.000023 0.000123 -0.000168 0.000000 0.000004 8 H -0.035341 -0.000252 0.004969 -0.004284 -0.000005 0.000012 9 H 0.003963 0.000002 0.000307 -0.000209 0.000000 0.000000 10 H 0.000307 0.000002 0.003958 0.000016 0.000000 0.000000 11 H 0.004983 -0.000251 -0.035328 -0.000160 -0.000005 0.000011 12 H 0.000121 0.000024 0.002309 0.000017 0.000000 0.000004 13 C 4.890881 -0.041647 0.297628 0.363466 -0.002162 0.003161 14 C -0.041647 4.689794 -0.040907 0.003451 0.343698 0.360487 15 C 0.297628 -0.040907 4.889944 -0.039311 -0.002118 0.003073 16 H 0.363466 0.003451 -0.039311 0.646481 0.001542 -0.000318 17 H -0.002162 0.343698 -0.002118 0.001542 0.657734 -0.086024 18 H 0.003161 0.360487 0.003073 -0.000318 -0.086024 0.593099 19 H -0.039427 0.003422 0.363557 -0.004347 0.001498 -0.000309 20 O 0.229200 0.246131 -0.032838 -0.048086 -0.029828 -0.020641 21 O -0.032911 0.243348 0.228957 0.001658 -0.029268 -0.020057 22 H 0.001273 -0.000002 -0.004016 -0.000328 0.000000 0.000000 23 H -0.004022 -0.000002 0.001273 0.005464 0.000000 0.000000 19 20 21 22 23 1 C 0.000708 0.007366 -0.000766 0.001076 0.005407 2 C 0.002824 -0.047002 0.000263 0.000916 -0.035818 3 C 0.000424 0.002576 0.000242 -0.033266 0.358675 4 C 0.000802 0.000243 0.002583 0.358716 -0.033265 5 C -0.061413 0.000250 -0.047174 -0.035867 0.000925 6 C 0.006126 -0.000766 0.007470 0.005409 0.001076 7 H 0.000017 0.000175 -0.000025 0.000019 -0.000194 8 H -0.000161 0.000226 -0.000069 -0.000149 -0.002019 9 H 0.000016 -0.000051 0.000001 0.004472 -0.037384 10 H -0.000210 0.000001 -0.000051 -0.037405 0.004468 11 H -0.004286 -0.000069 0.000205 -0.002017 -0.000149 12 H -0.000167 -0.000025 0.000175 -0.000194 0.000019 13 C -0.039427 0.229200 -0.032911 0.001273 -0.004022 14 C 0.003422 0.246131 0.243348 -0.000002 -0.000002 15 C 0.363557 -0.032838 0.228957 -0.004016 0.001273 16 H -0.004347 -0.048086 0.001658 -0.000328 0.005464 17 H 0.001498 -0.029828 -0.029268 0.000000 0.000000 18 H -0.000309 -0.020641 -0.020057 0.000000 0.000000 19 H 0.647102 0.001666 -0.048054 0.005494 -0.000327 20 O 0.001666 8.287887 -0.057620 0.000001 0.000043 21 O -0.048054 -0.057620 8.291834 0.000043 0.000001 22 H 0.005494 0.000001 0.000043 0.610607 -0.008794 23 H -0.000327 0.000043 0.000001 -0.008794 0.610601 Mulliken charges: 1 1 C -0.098918 2 C -0.160575 3 C -0.273608 4 C -0.273633 5 C -0.160574 6 C -0.098420 7 H 0.129815 8 H 0.131110 9 H 0.145154 10 H 0.145082 11 H 0.131137 12 H 0.129862 13 C 0.159131 14 C 0.183418 15 C 0.159665 16 H 0.125340 17 H 0.145331 18 H 0.167224 19 H 0.125045 20 O -0.538839 21 O -0.540784 22 H 0.134013 23 H 0.134024 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.030898 2 C -0.029466 3 C 0.005571 4 C 0.005462 5 C -0.029437 6 C 0.031443 13 C 0.284471 14 C 0.495972 15 C 0.284710 20 O -0.538839 21 O -0.540784 Electronic spatial extent (au): = 1405.8911 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6045 Y= -0.0282 Z= -0.6101 Tot= 0.8593 Quadrupole moment (field-independent basis, Debye-Ang): XX= -60.2565 YY= -67.2185 ZZ= -62.7581 XY= 0.0641 XZ= -0.2162 YZ= 0.0035 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.1546 YY= -3.8075 ZZ= 0.6529 XY= 0.0641 XZ= -0.2162 YZ= 0.0035 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -44.0034 YYY= -0.0559 ZZZ= 1.0695 XYY= 7.9754 XXY= -0.1124 XXZ= 2.2827 XZZ= -6.0960 YZZ= -0.0039 YYZ= 1.8722 XYZ= 0.0057 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -913.0591 YYYY= -452.4983 ZZZZ= -343.5277 XXXY= 0.2549 XXXZ= -11.8426 YYYX= 0.1705 YYYZ= -0.0011 ZZZX= 1.6405 ZZZY= 0.0256 XXYY= -268.4340 XXZZ= -231.5841 YYZZ= -128.0242 XXYZ= 0.0252 YYXZ= 3.4574 ZZXY= 0.0466 N-N= 6.632269336602D+02 E-N=-2.491690526609D+03 KE= 4.954265754577D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001166412 0.004518694 -0.006642594 2 6 -0.003892052 -0.003111827 -0.000633741 3 6 0.007267380 -0.007987587 -0.001944987 4 6 0.007211250 0.008033187 -0.001951645 5 6 -0.003790311 0.002994558 -0.000739091 6 6 -0.001172182 -0.004526894 -0.006642759 7 1 -0.000917316 0.000286373 0.007012956 8 1 0.000269308 0.008595484 -0.001219969 9 1 -0.005633842 0.001065775 -0.002848740 10 1 -0.005566787 -0.001063386 -0.002814619 11 1 0.000244007 -0.008601746 -0.001234826 12 1 -0.000918064 -0.000294185 0.007021930 13 6 -0.025621413 0.002532076 -0.002034855 14 6 0.097671654 0.001501004 -0.017378554 15 6 -0.026192362 -0.002448737 -0.001632091 16 1 0.009864066 0.006649669 0.002661570 17 1 0.014873787 0.000177235 -0.013739598 18 1 0.022148229 0.000039931 0.013022453 19 1 0.009858532 -0.006673952 0.002611874 20 8 -0.045452359 0.012114262 0.011999484 21 8 -0.046025449 -0.013782044 0.011614837 22 1 -0.001529194 -0.001001477 0.002776384 23 1 -0.001530470 0.000983586 0.002736584 ------------------------------------------------------------------- Cartesian Forces: Max 0.097671654 RMS 0.016218122 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.061828220 RMS 0.010146909 Search for a local minimum. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00361 0.00591 0.00628 0.01207 0.01623 Eigenvalues --- 0.01901 0.01917 0.02659 0.03102 0.03573 Eigenvalues --- 0.03978 0.04421 0.04520 0.04741 0.04910 Eigenvalues --- 0.04916 0.05033 0.05496 0.06786 0.06834 Eigenvalues --- 0.07674 0.07682 0.07844 0.07863 0.08426 Eigenvalues --- 0.08735 0.08824 0.09434 0.09652 0.10292 Eigenvalues --- 0.10545 0.10855 0.12315 0.16000 0.16000 Eigenvalues --- 0.16778 0.18543 0.20323 0.22919 0.24154 Eigenvalues --- 0.25532 0.25678 0.26989 0.27427 0.27598 Eigenvalues --- 0.28081 0.28453 0.30186 0.32907 0.32908 Eigenvalues --- 0.33021 0.33022 0.33191 0.33202 0.33378 Eigenvalues --- 0.33384 0.33786 0.33881 0.36214 0.36214 Eigenvalues --- 0.36524 0.38767 0.51007 RFO step: Lambda=-5.46821760D-02 EMin= 3.61183372D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.707 Iteration 1 RMS(Cart)= 0.04401744 RMS(Int)= 0.00099783 Iteration 2 RMS(Cart)= 0.00080929 RMS(Int)= 0.00056612 Iteration 3 RMS(Cart)= 0.00000140 RMS(Int)= 0.00056612 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00056612 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86185 0.00071 0.00000 0.00001 -0.00003 2.86182 R2 2.53482 -0.00428 0.00000 -0.00678 -0.00688 2.52794 R3 2.03749 0.00552 0.00000 0.00936 0.00936 2.04685 R4 2.93744 -0.00016 0.00000 0.00007 0.00017 2.93761 R5 2.09216 -0.00864 0.00000 -0.01591 -0.01591 2.07624 R6 2.93531 -0.00723 0.00000 -0.01468 -0.01474 2.92057 R7 2.92254 0.00281 0.00000 0.00710 0.00740 2.92994 R8 2.08718 -0.00625 0.00000 -0.01142 -0.01142 2.07576 R9 2.08382 -0.00305 0.00000 -0.00555 -0.00555 2.07826 R10 2.93763 -0.00014 0.00000 0.00009 0.00019 2.93782 R11 2.08698 -0.00618 0.00000 -0.01129 -0.01129 2.07569 R12 2.08393 -0.00309 0.00000 -0.00563 -0.00563 2.07830 R13 2.86161 0.00075 0.00000 0.00007 0.00003 2.86164 R14 2.09213 -0.00865 0.00000 -0.01593 -0.01593 2.07620 R15 2.93568 -0.00713 0.00000 -0.01456 -0.01464 2.92104 R16 2.03748 0.00553 0.00000 0.00937 0.00937 2.04685 R17 2.94587 -0.00319 0.00000 -0.00329 -0.00538 2.94049 R18 2.09014 -0.00496 0.00000 -0.00910 -0.00910 2.08104 R19 2.72901 -0.01608 0.00000 -0.02540 -0.02588 2.70313 R20 2.07532 0.00085 0.00000 0.00153 0.00153 2.07685 R21 2.07693 -0.00355 0.00000 -0.00640 -0.00640 2.07053 R22 2.89321 -0.06045 0.00000 -0.12363 -0.12212 2.77109 R23 2.91516 -0.06183 0.00000 -0.13023 -0.12875 2.78640 R24 2.09013 -0.00492 0.00000 -0.00903 -0.00903 2.08110 R25 2.72885 -0.01609 0.00000 -0.02527 -0.02581 2.70304 A1 2.00109 -0.00003 0.00000 -0.00135 -0.00137 1.99973 A2 2.07697 0.00452 0.00000 0.01550 0.01550 2.09248 A3 2.20512 -0.00449 0.00000 -0.01415 -0.01414 2.19098 A4 1.87221 0.00235 0.00000 0.01029 0.01041 1.88261 A5 1.95856 0.00112 0.00000 0.00332 0.00320 1.96176 A6 1.90131 -0.00262 0.00000 -0.00535 -0.00539 1.89593 A7 1.94973 -0.00194 0.00000 -0.00638 -0.00627 1.94346 A8 1.85056 0.00075 0.00000 0.00047 0.00012 1.85068 A9 1.92724 0.00031 0.00000 -0.00226 -0.00203 1.92522 A10 1.91817 -0.00119 0.00000 -0.00382 -0.00392 1.91425 A11 1.90643 -0.00042 0.00000 -0.00263 -0.00259 1.90384 A12 1.92611 -0.00019 0.00000 -0.00271 -0.00268 1.92343 A13 1.92448 0.00135 0.00000 0.00558 0.00564 1.93012 A14 1.93437 0.00041 0.00000 0.00181 0.00179 1.93616 A15 1.85324 0.00009 0.00000 0.00194 0.00191 1.85515 A16 1.91811 -0.00116 0.00000 -0.00375 -0.00385 1.91426 A17 1.92461 0.00132 0.00000 0.00550 0.00556 1.93017 A18 1.93436 0.00041 0.00000 0.00177 0.00175 1.93612 A19 1.90661 -0.00039 0.00000 -0.00253 -0.00249 1.90412 A20 1.92585 -0.00022 0.00000 -0.00276 -0.00272 1.92313 A21 1.85325 0.00009 0.00000 0.00194 0.00191 1.85516 A22 1.87241 0.00231 0.00000 0.01019 0.01032 1.88272 A23 1.94969 -0.00195 0.00000 -0.00645 -0.00633 1.94335 A24 1.85023 0.00082 0.00000 0.00079 0.00043 1.85066 A25 1.95860 0.00114 0.00000 0.00336 0.00324 1.96184 A26 1.90141 -0.00259 0.00000 -0.00531 -0.00535 1.89606 A27 1.92727 0.00025 0.00000 -0.00248 -0.00224 1.92503 A28 2.00114 -0.00002 0.00000 -0.00134 -0.00136 1.99979 A29 2.20507 -0.00450 0.00000 -0.01418 -0.01418 2.19089 A30 2.07697 0.00452 0.00000 0.01552 0.01553 2.09250 A31 1.91425 0.00087 0.00000 0.00018 0.00053 1.91478 A32 1.95556 -0.00002 0.00000 -0.00909 -0.00924 1.94632 A33 1.94906 -0.00605 0.00000 -0.02045 -0.01935 1.92971 A34 1.99431 -0.00334 0.00000 -0.01370 -0.01401 1.98030 A35 1.83184 0.00383 0.00000 0.01240 0.01088 1.84271 A36 1.81323 0.00478 0.00000 0.03250 0.03281 1.84604 A37 1.76767 0.02363 0.00000 0.08523 0.08444 1.85211 A38 1.99486 -0.01565 0.00000 -0.04180 -0.04130 1.95356 A39 1.99144 -0.01599 0.00000 -0.04297 -0.04249 1.94895 A40 2.01634 -0.02492 0.00000 -0.07145 -0.07103 1.94531 A41 2.01302 -0.02494 0.00000 -0.07147 -0.07107 1.94195 A42 1.69495 0.05254 0.00000 0.12619 0.12945 1.82440 A43 1.91409 0.00066 0.00000 -0.00041 -0.00005 1.91404 A44 1.95527 0.00004 0.00000 -0.00908 -0.00924 1.94603 A45 1.94912 -0.00597 0.00000 -0.02028 -0.01918 1.92993 A46 1.99434 -0.00333 0.00000 -0.01391 -0.01424 1.98010 A47 1.83168 0.00407 0.00000 0.01362 0.01207 1.84375 A48 1.81380 0.00463 0.00000 0.03200 0.03233 1.84613 A49 1.99437 -0.03130 0.00000 -0.07963 -0.07955 1.91482 A50 1.98831 -0.03083 0.00000 -0.07801 -0.07804 1.91027 D1 1.00631 -0.00021 0.00000 -0.00185 -0.00181 1.00450 D2 -3.12916 -0.00030 0.00000 -0.00065 -0.00039 -3.12956 D3 -0.98955 -0.00100 0.00000 -0.00507 -0.00463 -0.99417 D4 -2.13525 0.00004 0.00000 -0.00147 -0.00161 -2.13686 D5 0.01245 -0.00005 0.00000 -0.00027 -0.00019 0.01227 D6 2.15207 -0.00075 0.00000 -0.00468 -0.00442 2.14765 D7 0.00010 0.00002 0.00000 0.00003 0.00003 0.00013 D8 3.14153 0.00029 0.00000 0.00048 0.00028 -3.14138 D9 -3.14152 -0.00025 0.00000 -0.00039 -0.00019 3.14148 D10 -0.00009 0.00002 0.00000 0.00006 0.00006 -0.00003 D11 -0.95583 0.00077 0.00000 0.00276 0.00275 -0.95308 D12 1.15763 0.00144 0.00000 0.00559 0.00562 1.16326 D13 -3.09439 0.00119 0.00000 0.00485 0.00489 -3.08950 D14 -3.10898 -0.00100 0.00000 -0.00435 -0.00435 -3.11333 D15 -0.99551 -0.00033 0.00000 -0.00151 -0.00148 -0.99699 D16 1.03565 -0.00058 0.00000 -0.00226 -0.00221 1.03343 D17 1.07382 -0.00075 0.00000 0.00172 0.00156 1.07537 D18 -3.09590 -0.00009 0.00000 0.00455 0.00443 -3.09147 D19 -1.06474 -0.00034 0.00000 0.00381 0.00370 -1.06105 D20 0.93847 0.00127 0.00000 0.00521 0.00500 0.94348 D21 -3.11064 -0.00248 0.00000 -0.01980 -0.01997 -3.13061 D22 -1.08466 -0.00040 0.00000 0.00196 0.00275 -1.08191 D23 -1.07143 -0.00059 0.00000 -0.00441 -0.00454 -1.07597 D24 1.16265 -0.00434 0.00000 -0.02942 -0.02952 1.13313 D25 -3.09456 -0.00226 0.00000 -0.00766 -0.00680 -3.10136 D26 3.09682 0.00111 0.00000 0.00427 0.00406 3.10088 D27 -0.95229 -0.00264 0.00000 -0.02074 -0.02092 -0.97321 D28 1.07369 -0.00055 0.00000 0.00101 0.00180 1.07549 D29 0.00050 -0.00002 0.00000 -0.00008 -0.00008 0.00042 D30 2.10335 -0.00041 0.00000 -0.00212 -0.00211 2.10124 D31 -2.13280 0.00077 0.00000 0.00476 0.00479 -2.12801 D32 -2.10209 0.00040 0.00000 0.00208 0.00207 -2.10002 D33 0.00076 0.00001 0.00000 0.00004 0.00004 0.00080 D34 2.04779 0.00119 0.00000 0.00691 0.00694 2.05474 D35 2.13417 -0.00080 0.00000 -0.00488 -0.00491 2.12925 D36 -2.04617 -0.00119 0.00000 -0.00692 -0.00695 -2.05312 D37 0.00086 -0.00001 0.00000 -0.00004 -0.00004 0.00082 D38 0.95516 -0.00076 0.00000 -0.00267 -0.00266 0.95250 D39 3.10847 0.00100 0.00000 0.00438 0.00438 3.11285 D40 -1.07453 0.00072 0.00000 -0.00178 -0.00162 -1.07615 D41 -1.15855 -0.00142 0.00000 -0.00551 -0.00553 -1.16408 D42 0.99476 0.00034 0.00000 0.00154 0.00151 0.99627 D43 3.09495 0.00006 0.00000 -0.00462 -0.00450 3.09045 D44 3.09350 -0.00117 0.00000 -0.00479 -0.00483 3.08867 D45 -1.03637 0.00059 0.00000 0.00226 0.00221 -1.03416 D46 1.06382 0.00031 0.00000 -0.00390 -0.00379 1.06002 D47 -1.00628 0.00019 0.00000 0.00183 0.00179 -1.00449 D48 2.13547 -0.00005 0.00000 0.00142 0.00156 2.13703 D49 3.12909 0.00032 0.00000 0.00075 0.00049 3.12958 D50 -0.01235 0.00007 0.00000 0.00034 0.00026 -0.01209 D51 0.98934 0.00106 0.00000 0.00539 0.00494 0.99428 D52 -2.15210 0.00082 0.00000 0.00498 0.00471 -2.14739 D53 1.07166 0.00051 0.00000 0.00395 0.00410 1.07576 D54 -1.16210 0.00437 0.00000 0.02970 0.02980 -1.13230 D55 3.09453 0.00238 0.00000 0.00845 0.00757 3.10210 D56 -0.93834 -0.00136 0.00000 -0.00574 -0.00552 -0.94386 D57 3.11109 0.00250 0.00000 0.02000 0.02018 3.13126 D58 1.08454 0.00052 0.00000 -0.00125 -0.00205 1.08248 D59 -3.09682 -0.00120 0.00000 -0.00473 -0.00451 -3.10133 D60 0.95260 0.00266 0.00000 0.02101 0.02119 0.97379 D61 -1.07395 0.00067 0.00000 -0.00024 -0.00104 -1.07499 D62 -0.00010 0.00005 0.00000 0.00032 0.00031 0.00021 D63 2.21178 -0.00195 0.00000 -0.02314 -0.02294 2.18884 D64 -2.09613 0.00445 0.00000 0.01673 0.01616 -2.07996 D65 -2.21248 0.00197 0.00000 0.02314 0.02295 -2.18954 D66 -0.00060 -0.00003 0.00000 -0.00031 -0.00031 -0.00091 D67 1.97468 0.00637 0.00000 0.03956 0.03880 2.01347 D68 2.09603 -0.00446 0.00000 -0.01669 -0.01612 2.07992 D69 -1.97527 -0.00646 0.00000 -0.04014 -0.03937 -2.01464 D70 0.00001 -0.00007 0.00000 -0.00027 -0.00026 -0.00026 D71 2.32229 -0.00288 0.00000 -0.00861 -0.00964 2.31264 D72 0.24944 -0.00306 0.00000 -0.00558 -0.00657 0.24287 D73 -1.84987 -0.00316 0.00000 -0.01039 -0.01120 -1.86108 D74 1.73630 -0.00020 0.00000 -0.00999 -0.01068 1.72562 D75 -2.50547 0.00076 0.00000 0.01849 0.01915 -2.48632 D76 -0.36718 -0.00643 0.00000 -0.01788 -0.01960 -0.38678 D77 -1.73992 0.00017 0.00000 0.00960 0.01034 -1.72958 D78 2.50693 -0.00078 0.00000 -0.01857 -0.01927 2.48766 D79 0.36616 0.00651 0.00000 0.01804 0.01971 0.38587 D80 -2.31944 0.00284 0.00000 0.00808 0.00913 -2.31030 D81 -0.24685 0.00295 0.00000 0.00517 0.00616 -0.24068 D82 1.85269 0.00310 0.00000 0.01007 0.01090 1.86359 Item Value Threshold Converged? Maximum Force 0.061828 0.000450 NO RMS Force 0.010147 0.000300 NO Maximum Displacement 0.324702 0.001800 NO RMS Displacement 0.043975 0.001200 NO Predicted change in Energy=-2.773581D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.566950 -0.669468 1.466764 2 6 0 0.699947 -1.299127 0.095896 3 6 0 2.016249 -0.775177 -0.543907 4 6 0 2.015622 0.775282 -0.544033 5 6 0 0.699076 1.298326 0.096279 6 6 0 0.566603 0.668263 1.466906 7 1 0 0.482317 -1.299092 2.344041 8 1 0 0.684043 -2.396977 0.136078 9 1 0 2.871532 -1.161044 0.027210 10 1 0 2.871008 1.161972 0.026307 11 1 0 0.682633 2.396138 0.136675 12 1 0 0.481611 1.297579 2.344368 13 6 0 -0.446861 -0.778524 -0.799858 14 6 0 -2.616750 -0.006156 -0.246300 15 6 0 -0.447786 0.777516 -0.799711 16 1 0 -0.401855 -1.216862 -1.809099 17 1 0 -3.301810 -0.005033 -1.105685 18 1 0 -3.250237 -0.005573 0.647680 19 1 0 -0.402382 1.215911 -1.808941 20 8 0 -1.716476 -1.163513 -0.265066 21 8 0 -1.717589 1.162305 -0.265344 22 1 0 2.122992 1.168141 -1.565636 23 1 0 2.124770 -1.168152 -1.565321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514410 0.000000 3 C 2.480814 1.554517 0.000000 4 C 2.868668 2.538442 1.550459 0.000000 5 C 2.401645 2.597454 2.538542 1.554628 0.000000 6 C 1.337731 2.401681 2.868512 2.480924 1.514315 7 H 1.083146 2.258655 3.311749 3.872341 3.441802 8 H 2.183741 1.098700 2.206217 3.506977 3.695549 9 H 2.761351 2.177055 1.098443 2.192775 3.282201 10 H 3.276854 3.282584 2.192784 1.098408 2.177333 11 H 3.343719 3.695531 3.506987 2.206218 1.098678 12 H 2.155631 3.441828 3.872152 3.311925 2.258584 13 C 2.485413 1.545500 2.476375 2.922941 2.535654 14 C 3.675666 3.576220 4.705810 4.707246 3.579628 15 C 2.874084 2.536109 2.923655 2.476642 1.545747 16 H 3.459697 2.202213 2.764602 3.378347 3.341958 17 H 4.693215 4.374075 5.402821 5.403650 4.376135 18 H 3.960123 4.193054 5.454177 5.455198 4.195387 19 H 3.901859 3.341998 3.378538 2.764216 2.202240 20 O 2.908152 2.446995 3.763216 4.214891 3.467869 21 O 3.402163 3.468951 4.215801 3.763551 2.447354 22 H 3.872147 3.297448 2.198138 1.099791 2.192361 23 H 3.445145 2.192469 1.099770 2.198154 3.298035 6 7 8 9 10 6 C 0.000000 7 H 2.155680 0.000000 8 H 3.343739 2.474095 0.000000 9 H 3.275941 3.330933 2.514855 0.000000 10 H 2.762129 4.139393 4.178635 2.323017 0.000000 11 H 2.183697 4.308981 4.793116 4.178134 2.514822 12 H 1.083144 2.596671 4.308975 4.138330 3.331819 13 C 2.873764 3.319407 2.185020 3.441234 3.931453 14 C 3.677452 4.240963 4.093590 5.615142 5.617324 15 C 2.485654 3.880795 3.497734 3.931881 3.441585 16 H 3.901771 4.247010 2.521024 3.753693 4.442882 17 H 4.694270 5.281554 4.811486 6.382004 6.383337 18 H 3.961496 4.299161 4.632398 6.260683 6.262500 19 H 3.459773 4.935098 4.244571 4.442959 3.753149 20 O 3.401115 3.414749 2.728524 4.597309 5.151484 21 O 2.909004 4.207963 4.312478 5.152046 4.597856 22 H 3.445075 4.905572 4.204340 2.919345 1.758934 23 H 3.872300 4.242395 2.545676 1.758937 2.918840 11 12 13 14 15 11 H 0.000000 12 H 2.474096 0.000000 13 C 3.497332 3.880518 0.000000 14 C 4.099221 4.243952 2.368840 0.000000 15 C 2.185087 3.319560 1.556040 2.371669 0.000000 16 H 4.244516 4.934999 1.101241 2.968823 2.235736 17 H 4.815067 5.283364 2.973644 1.099023 2.975140 18 H 4.636465 4.301586 3.248344 1.095676 3.249908 19 H 2.521034 4.247127 2.235621 2.972999 1.101271 20 O 4.311408 4.206864 1.430434 1.466398 2.379709 21 O 2.728558 3.415462 2.380604 1.474502 1.430388 22 H 2.545677 4.242525 3.313618 5.058140 2.710743 23 H 4.204844 4.905657 2.711278 5.056883 3.315091 16 17 18 19 20 16 H 0.000000 17 H 3.220723 0.000000 18 H 3.951742 1.754123 0.000000 19 H 2.432773 3.223657 3.954401 0.000000 20 O 2.028574 2.135884 2.127523 3.126028 0.000000 21 O 3.126463 2.139769 2.132267 2.028628 2.325819 22 H 3.481719 5.569235 5.928572 2.537517 4.676495 23 H 2.538826 5.568832 5.927872 3.482758 4.055349 21 22 23 21 O 0.000000 22 H 4.054732 0.000000 23 H 4.678108 2.336294 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.746703 -0.669711 1.472205 2 6 0 0.760798 -1.298946 0.094779 3 6 0 2.017749 -0.775957 -0.655609 4 6 0 2.018595 0.774501 -0.655187 5 6 0 0.762446 1.298507 0.096062 6 6 0 0.747648 0.668020 1.472803 7 1 0 0.737171 -1.299607 2.353310 8 1 0 0.747357 -2.396797 0.135831 9 1 0 2.918578 -1.162844 -0.160228 10 1 0 2.920198 1.160172 -0.160344 11 1 0 0.750584 2.396317 0.138071 12 1 0 0.738978 1.297063 2.354523 13 6 0 -0.458247 -0.776925 -0.698942 14 6 0 -2.571799 -0.002771 0.039288 15 6 0 -0.457669 0.779115 -0.698221 16 1 0 -0.500558 -1.214901 -1.708456 17 1 0 -3.328176 -0.000672 -0.758045 18 1 0 -3.126116 -0.001959 0.984400 19 1 0 -0.498744 1.217871 -1.707480 20 8 0 -1.677575 -1.160953 -0.057144 21 8 0 -1.676484 1.164866 -0.056586 22 1 0 2.038150 1.167669 -1.682113 23 1 0 2.037716 -1.168625 -1.682695 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0577507 1.1297776 1.0200541 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 669.5837022550 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.67D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Temp\EndoStep2DFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000046 0.002170 -0.000277 Ang= -0.25 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.578910434 A.U. after 11 cycles NFock= 11 Conv=0.96D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000062900 -0.000419683 -0.003597899 2 6 0.000540717 0.000139535 -0.000928659 3 6 0.004694810 -0.004319592 -0.000403105 4 6 0.004640430 0.004352494 -0.000405680 5 6 0.000597218 -0.000173085 -0.001021816 6 6 -0.000082045 0.000415891 -0.003592175 7 1 -0.000654531 0.000983085 0.003216746 8 1 -0.000121150 0.003278270 -0.000599279 9 1 -0.002209936 0.000576361 -0.001107896 10 1 -0.002190539 -0.000576380 -0.001089527 11 1 -0.000124011 -0.003273693 -0.000589930 12 1 -0.000658167 -0.000986889 0.003220554 13 6 -0.012479565 -0.002248991 -0.000902215 14 6 0.045808887 0.001949429 -0.005868195 15 6 -0.012624009 0.002445876 -0.000659041 16 1 0.007291602 0.004360109 -0.000113811 17 1 0.006527589 0.000020741 -0.006775666 18 1 0.009674749 -0.000015483 0.005145159 19 1 0.007318041 -0.004377333 -0.000128568 20 8 -0.026165442 0.020063430 0.007116405 21 8 -0.027143972 -0.022184162 0.006905852 22 1 -0.001284158 -0.000529455 0.001096846 23 1 -0.001293619 0.000519523 0.001081902 ------------------------------------------------------------------- Cartesian Forces: Max 0.045808887 RMS 0.008852320 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.035156141 RMS 0.004781892 Search for a local minimum. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.84D-02 DEPred=-2.77D-02 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 3.17D-01 DXNew= 5.0454D-01 9.5188D-01 Trust test= 1.02D+00 RLast= 3.17D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00359 0.00589 0.00610 0.01190 0.01622 Eigenvalues --- 0.01878 0.01931 0.02712 0.03135 0.03611 Eigenvalues --- 0.04089 0.04445 0.04559 0.04776 0.04885 Eigenvalues --- 0.04920 0.05026 0.05448 0.06568 0.06732 Eigenvalues --- 0.07578 0.07666 0.07808 0.07822 0.08347 Eigenvalues --- 0.08789 0.08791 0.09391 0.09615 0.10607 Eigenvalues --- 0.11162 0.11583 0.12310 0.15896 0.16000 Eigenvalues --- 0.16629 0.18594 0.20306 0.22500 0.24120 Eigenvalues --- 0.25532 0.25620 0.25967 0.27423 0.28070 Eigenvalues --- 0.28209 0.28407 0.30226 0.32907 0.32938 Eigenvalues --- 0.33022 0.33096 0.33196 0.33241 0.33379 Eigenvalues --- 0.33387 0.33790 0.33891 0.36214 0.36229 Eigenvalues --- 0.36546 0.39741 0.50992 RFO step: Lambda=-5.25172731D-03 EMin= 3.58902461D-03 Quartic linear search produced a step of 0.65420. Iteration 1 RMS(Cart)= 0.03340128 RMS(Int)= 0.00140576 Iteration 2 RMS(Cart)= 0.00117226 RMS(Int)= 0.00080671 Iteration 3 RMS(Cart)= 0.00000293 RMS(Int)= 0.00080670 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00080670 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86182 -0.00065 -0.00002 -0.00352 -0.00357 2.85825 R2 2.52794 -0.00145 -0.00450 0.00198 -0.00259 2.52536 R3 2.04685 0.00208 0.00613 0.00005 0.00618 2.05303 R4 2.93761 0.00084 0.00011 0.00414 0.00443 2.94204 R5 2.07624 -0.00330 -0.01041 -0.00010 -0.01052 2.06573 R6 2.92057 -0.00124 -0.00964 0.00918 -0.00062 2.91995 R7 2.92994 0.00223 0.00484 0.00313 0.00848 2.93843 R8 2.07576 -0.00250 -0.00747 -0.00066 -0.00813 2.06762 R9 2.07826 -0.00132 -0.00363 -0.00079 -0.00442 2.07384 R10 2.93782 0.00082 0.00012 0.00399 0.00428 2.94210 R11 2.07569 -0.00248 -0.00739 -0.00067 -0.00806 2.06764 R12 2.07830 -0.00133 -0.00368 -0.00078 -0.00447 2.07384 R13 2.86164 -0.00063 0.00002 -0.00348 -0.00348 2.85816 R14 2.07620 -0.00329 -0.01042 -0.00007 -0.01049 2.06571 R15 2.92104 -0.00122 -0.00958 0.00909 -0.00063 2.92041 R16 2.04685 0.00209 0.00613 0.00005 0.00618 2.05303 R17 2.94049 -0.00558 -0.00352 -0.01489 -0.02120 2.91929 R18 2.08104 -0.00133 -0.00595 0.00268 -0.00327 2.07777 R19 2.70313 -0.00315 -0.01693 0.01398 -0.00350 2.69963 R20 2.07685 0.00123 0.00100 0.00435 0.00535 2.08220 R21 2.07053 -0.00139 -0.00419 -0.00024 -0.00443 2.06610 R22 2.77109 -0.03312 -0.07989 -0.06328 -0.14127 2.62982 R23 2.78640 -0.03516 -0.08423 -0.07375 -0.15608 2.63033 R24 2.08110 -0.00132 -0.00590 0.00265 -0.00325 2.07785 R25 2.70304 -0.00321 -0.01688 0.01381 -0.00369 2.69935 A1 1.99973 -0.00004 -0.00089 -0.00180 -0.00271 1.99702 A2 2.09248 0.00278 0.01014 0.00990 0.02004 2.11251 A3 2.19098 -0.00274 -0.00925 -0.00810 -0.01736 2.17362 A4 1.88261 0.00105 0.00681 -0.00185 0.00511 1.88773 A5 1.96176 0.00033 0.00209 0.00057 0.00250 1.96426 A6 1.89593 -0.00125 -0.00353 -0.00274 -0.00638 1.88955 A7 1.94346 -0.00071 -0.00410 -0.00160 -0.00549 1.93798 A8 1.85068 0.00038 0.00008 0.01071 0.01027 1.86095 A9 1.92522 0.00020 -0.00133 -0.00449 -0.00546 1.91975 A10 1.91425 -0.00090 -0.00256 -0.00293 -0.00562 1.90863 A11 1.90384 0.00017 -0.00170 0.00614 0.00450 1.90834 A12 1.92343 -0.00032 -0.00175 -0.00685 -0.00859 1.91484 A13 1.93012 0.00072 0.00369 0.00092 0.00470 1.93483 A14 1.93616 0.00021 0.00117 -0.00170 -0.00064 1.93552 A15 1.85515 0.00016 0.00125 0.00474 0.00597 1.86112 A16 1.91426 -0.00089 -0.00252 -0.00291 -0.00556 1.90871 A17 1.93017 0.00071 0.00364 0.00094 0.00466 1.93483 A18 1.93612 0.00021 0.00115 -0.00172 -0.00069 1.93543 A19 1.90412 0.00018 -0.00163 0.00603 0.00446 1.90857 A20 1.92313 -0.00033 -0.00178 -0.00677 -0.00855 1.91458 A21 1.85516 0.00016 0.00125 0.00475 0.00598 1.86114 A22 1.88272 0.00104 0.00675 -0.00179 0.00511 1.88783 A23 1.94335 -0.00072 -0.00414 -0.00159 -0.00552 1.93783 A24 1.85066 0.00041 0.00028 0.01057 0.01035 1.86100 A25 1.96184 0.00033 0.00212 0.00049 0.00244 1.96428 A26 1.89606 -0.00125 -0.00350 -0.00283 -0.00643 1.88963 A27 1.92503 0.00019 -0.00147 -0.00427 -0.00539 1.91964 A28 1.99979 -0.00003 -0.00089 -0.00180 -0.00270 1.99709 A29 2.19089 -0.00275 -0.00927 -0.00810 -0.01739 2.17351 A30 2.09250 0.00278 0.01016 0.00991 0.02006 2.11256 A31 1.91478 0.00080 0.00034 -0.00047 0.00040 1.91518 A32 1.94632 -0.00155 -0.00604 -0.01491 -0.02182 1.92450 A33 1.92971 0.00079 -0.01266 0.02739 0.01609 1.94580 A34 1.98030 -0.00153 -0.00917 -0.01735 -0.02732 1.95298 A35 1.84271 -0.00235 0.00711 -0.02756 -0.02229 1.82042 A36 1.84604 0.00396 0.02146 0.03513 0.05700 1.90304 A37 1.85211 0.01031 0.05524 0.01616 0.07079 1.92289 A38 1.95356 -0.00610 -0.02702 -0.00043 -0.02608 1.92749 A39 1.94895 -0.00617 -0.02780 0.00077 -0.02566 1.92329 A40 1.94531 -0.00971 -0.04647 0.00425 -0.04186 1.90345 A41 1.94195 -0.00967 -0.04649 0.00475 -0.04139 1.90056 A42 1.82440 0.02032 0.08468 -0.02573 0.06110 1.88550 A43 1.91404 0.00074 -0.00003 -0.00010 0.00035 1.91439 A44 1.94603 -0.00155 -0.00604 -0.01505 -0.02198 1.92405 A45 1.92993 0.00088 -0.01255 0.02744 0.01636 1.94630 A46 1.98010 -0.00152 -0.00932 -0.01734 -0.02743 1.95267 A47 1.84375 -0.00231 0.00790 -0.02804 -0.02205 1.82170 A48 1.84613 0.00388 0.02115 0.03526 0.05677 1.90291 A49 1.91482 -0.00840 -0.05204 0.02441 -0.02805 1.88677 A50 1.91027 -0.00782 -0.05105 0.02743 -0.02422 1.88606 D1 1.00450 0.00039 -0.00119 0.00646 0.00532 1.00982 D2 -3.12956 0.00044 -0.00026 0.00351 0.00363 -3.12593 D3 -0.99417 0.00004 -0.00303 -0.00373 -0.00610 -1.00027 D4 -2.13686 0.00004 -0.00105 -0.00124 -0.00255 -2.13941 D5 0.01227 0.00009 -0.00012 -0.00418 -0.00425 0.00802 D6 2.14765 -0.00032 -0.00289 -0.01143 -0.01397 2.13368 D7 0.00013 0.00000 0.00002 -0.00022 -0.00020 -0.00006 D8 -3.14138 -0.00037 0.00018 -0.00820 -0.00816 3.13365 D9 3.14148 0.00038 -0.00012 0.00799 0.00800 -3.13371 D10 -0.00003 0.00001 0.00004 0.00000 0.00004 0.00001 D11 -0.95308 0.00008 0.00180 -0.00530 -0.00351 -0.95659 D12 1.16326 0.00052 0.00368 -0.00213 0.00160 1.16485 D13 -3.08950 0.00062 0.00320 0.00328 0.00651 -3.08299 D14 -3.11333 -0.00059 -0.00285 -0.00371 -0.00657 -3.11990 D15 -0.99699 -0.00015 -0.00097 -0.00054 -0.00146 -0.99846 D16 1.03343 -0.00005 -0.00145 0.00487 0.00345 1.03688 D17 1.07537 -0.00067 0.00102 -0.00400 -0.00320 1.07217 D18 -3.09147 -0.00024 0.00290 -0.00082 0.00190 -3.08957 D19 -1.06105 -0.00013 0.00242 0.00458 0.00681 -1.05423 D20 0.94348 0.00037 0.00327 0.00457 0.00754 0.95101 D21 -3.13061 -0.00217 -0.01307 -0.02943 -0.04265 3.10992 D22 -1.08191 0.00229 0.00180 0.02242 0.02512 -1.05679 D23 -1.07597 -0.00045 -0.00297 0.00255 -0.00057 -1.07653 D24 1.13313 -0.00298 -0.01931 -0.03145 -0.05076 1.08237 D25 -3.10136 0.00148 -0.00445 0.02040 0.01702 -3.08434 D26 3.10088 0.00007 0.00266 0.00052 0.00292 3.10380 D27 -0.97321 -0.00246 -0.01368 -0.03347 -0.04727 -1.02049 D28 1.07549 0.00200 0.00118 0.01838 0.02050 1.09599 D29 0.00042 -0.00001 -0.00005 -0.00011 -0.00017 0.00025 D30 2.10124 0.00010 -0.00138 0.00610 0.00473 2.10597 D31 -2.12801 0.00087 0.00313 0.01150 0.01468 -2.11333 D32 -2.10002 -0.00010 0.00136 -0.00644 -0.00510 -2.10512 D33 0.00080 0.00000 0.00003 -0.00023 -0.00020 0.00060 D34 2.05474 0.00077 0.00454 0.00517 0.00975 2.06448 D35 2.12925 -0.00088 -0.00322 -0.01183 -0.01509 2.11416 D36 -2.05312 -0.00078 -0.00455 -0.00562 -0.01020 -2.06331 D37 0.00082 -0.00001 -0.00003 -0.00022 -0.00025 0.00057 D38 0.95250 -0.00008 -0.00174 0.00541 0.00368 0.95618 D39 3.11285 0.00059 0.00287 0.00377 0.00665 3.11950 D40 -1.07615 0.00066 -0.00106 0.00424 0.00340 -1.07275 D41 -1.16408 -0.00051 -0.00362 0.00228 -0.00139 -1.16547 D42 0.99627 0.00015 0.00099 0.00063 0.00158 0.99785 D43 3.09045 0.00023 -0.00294 0.00110 -0.00167 3.08878 D44 3.08867 -0.00062 -0.00316 -0.00312 -0.00631 3.08236 D45 -1.03416 0.00004 0.00145 -0.00476 -0.00334 -1.03750 D46 1.06002 0.00012 -0.00248 -0.00429 -0.00660 1.05343 D47 -1.00449 -0.00039 0.00117 -0.00622 -0.00510 -1.00959 D48 2.13703 -0.00004 0.00102 0.00128 0.00255 2.13958 D49 3.12958 -0.00043 0.00032 -0.00328 -0.00332 3.12625 D50 -0.01209 -0.00008 0.00017 0.00422 0.00433 -0.00776 D51 0.99428 -0.00001 0.00323 0.00380 0.00638 1.00066 D52 -2.14739 0.00034 0.00308 0.01129 0.01403 -2.13336 D53 1.07576 0.00042 0.00268 -0.00220 0.00064 1.07640 D54 -1.13230 0.00299 0.01949 0.03156 0.05103 -1.08127 D55 3.10210 -0.00143 0.00495 -0.02039 -0.01652 3.08559 D56 -0.94386 -0.00039 -0.00361 -0.00418 -0.00747 -0.95133 D57 3.13126 0.00217 0.01320 0.02958 0.04292 -3.10900 D58 1.08248 -0.00225 -0.00134 -0.02237 -0.02463 1.05786 D59 -3.10133 -0.00009 -0.00295 -0.00012 -0.00279 -3.10413 D60 0.97379 0.00247 0.01386 0.03363 0.04760 1.02138 D61 -1.07499 -0.00195 -0.00068 -0.01832 -0.01995 -1.09494 D62 0.00021 0.00002 0.00020 -0.00026 -0.00007 0.00015 D63 2.18884 -0.00258 -0.01501 -0.03318 -0.04790 2.14094 D64 -2.07996 -0.00011 0.01057 -0.01679 -0.00714 -2.08710 D65 -2.18954 0.00258 0.01501 0.03283 0.04754 -2.14199 D66 -0.00091 -0.00002 -0.00020 -0.00009 -0.00029 -0.00120 D67 2.01347 0.00246 0.02538 0.01629 0.04047 2.05395 D68 2.07992 0.00004 -0.01054 0.01629 0.00657 2.08649 D69 -2.01464 -0.00256 -0.02575 -0.01663 -0.04126 -2.05590 D70 -0.00026 -0.00008 -0.00017 -0.00024 -0.00050 -0.00076 D71 2.31264 -0.00141 -0.00631 0.03898 0.02990 2.34254 D72 0.24287 -0.00141 -0.00430 0.04119 0.03416 0.27703 D73 -1.86108 -0.00043 -0.00733 0.05747 0.04935 -1.81172 D74 1.72562 -0.00140 -0.00699 -0.08003 -0.08809 1.63753 D75 -2.48632 0.00106 0.01253 -0.05695 -0.04389 -2.53021 D76 -0.38678 -0.00334 -0.01282 -0.06462 -0.08022 -0.46700 D77 -1.72958 0.00146 0.00676 0.08083 0.08868 -1.64090 D78 2.48766 -0.00109 -0.01261 0.05681 0.04365 2.53131 D79 0.38587 0.00338 0.01289 0.06474 0.08038 0.46625 D80 -2.31030 0.00131 0.00598 -0.03957 -0.03092 -2.34122 D81 -0.24068 0.00131 0.00403 -0.04159 -0.03496 -0.27564 D82 1.86359 0.00034 0.00713 -0.05802 -0.05021 1.81338 Item Value Threshold Converged? Maximum Force 0.035156 0.000450 NO RMS Force 0.004782 0.000300 NO Maximum Displacement 0.254914 0.001800 NO RMS Displacement 0.033587 0.001200 NO Predicted change in Energy=-1.011356D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.568660 -0.669326 1.471359 2 6 0 0.691039 -1.294442 0.099506 3 6 0 2.006101 -0.777177 -0.553839 4 6 0 2.004608 0.777771 -0.553864 5 6 0 0.688725 1.292652 0.099792 6 6 0 0.567425 0.667035 1.471456 7 1 0 0.482999 -1.285439 2.362068 8 1 0 0.673135 -2.386897 0.133645 9 1 0 2.864343 -1.165904 0.002447 10 1 0 2.862437 1.168176 0.001897 11 1 0 0.669122 2.385064 0.134167 12 1 0 0.480627 1.282754 2.362330 13 6 0 -0.471569 -0.774073 -0.775203 14 6 0 -2.558803 -0.003329 -0.262891 15 6 0 -0.473330 0.770745 -0.775160 16 1 0 -0.395750 -1.184015 -1.792611 17 1 0 -3.166916 -0.001816 -1.181738 18 1 0 -3.206511 -0.001781 0.617932 19 1 0 -0.397214 1.180621 -1.792617 20 8 0 -1.740750 -1.128450 -0.223442 21 8 0 -1.743190 1.123931 -0.224579 22 1 0 2.087794 1.169187 -1.575734 23 1 0 2.090623 -1.168552 -1.575619 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512523 0.000000 3 C 2.485818 1.556859 0.000000 4 C 2.873597 2.538981 1.554949 0.000000 5 C 2.396866 2.587095 2.539076 1.556894 0.000000 6 C 1.336361 2.396856 2.873561 2.485896 1.512473 7 H 1.086414 2.272124 3.328766 3.882626 3.436098 8 H 2.179551 1.093135 2.200144 3.501517 3.679738 9 H 2.770280 2.179264 1.094140 2.196930 3.284401 10 H 3.285900 3.284658 2.196941 1.094145 2.179472 11 H 3.335786 3.679734 3.501519 2.200068 1.093128 12 H 2.147602 3.436071 3.882580 3.328921 2.272110 13 C 2.477920 1.545172 2.487541 2.930642 2.526510 14 C 3.637609 3.515648 4.639164 4.638913 3.515330 15 C 2.864680 2.527013 2.931318 2.487810 1.545412 16 H 3.442164 2.184814 2.732941 3.338386 3.300175 17 H 4.630229 4.265710 5.268353 5.267508 4.264262 18 H 3.927578 4.138917 5.398667 5.397830 4.137256 19 H 3.874114 3.300055 3.338184 2.732316 2.184726 20 O 2.901123 2.458749 3.777757 4.215515 3.445078 21 O 3.381808 3.446597 4.216611 3.778127 2.459246 22 H 3.869454 3.290414 2.199835 1.097427 2.186327 23 H 3.442336 2.186488 1.097431 2.199899 3.290873 6 7 8 9 10 6 C 0.000000 7 H 2.147666 0.000000 8 H 3.335778 2.493036 0.000000 9 H 3.285343 3.354534 2.511858 0.000000 10 H 2.770889 4.153595 4.177193 2.334081 0.000000 11 H 2.179521 4.297764 4.771963 4.176807 2.511760 12 H 1.086417 2.568194 4.297724 4.152960 3.355263 13 C 2.864224 3.318910 2.176592 3.447692 3.935963 14 C 3.637396 4.217437 4.035351 5.552702 5.552691 15 C 2.478147 3.871002 3.480088 3.936413 3.448058 16 H 3.874045 4.247805 2.509961 3.721662 4.401004 17 H 4.629482 5.246725 4.707954 6.255675 6.254835 18 H 3.926628 4.278115 4.579843 6.212026 6.211314 19 H 3.442162 4.910971 4.193247 4.400704 3.720989 20 O 3.379958 3.413878 2.745549 4.610781 5.149232 21 O 2.902453 4.177526 4.277016 5.150169 4.611404 22 H 3.442245 4.909872 4.191536 2.923411 1.757553 23 H 3.869648 4.254821 2.532830 1.757539 2.923106 11 12 13 14 15 11 H 0.000000 12 H 2.493057 0.000000 13 C 3.479695 3.870572 0.000000 14 C 4.035044 4.217100 2.283213 0.000000 15 C 2.176717 3.319041 1.544820 2.282720 0.000000 16 H 4.193418 4.910858 1.099509 2.900494 2.205065 17 H 4.705740 5.245484 2.833116 1.101855 2.831530 18 H 4.577291 4.276440 3.164991 1.093332 3.163508 19 H 2.510031 4.247897 2.204879 2.900736 1.099550 20 O 4.275529 4.175480 1.428581 1.391641 2.348976 21 O 2.745616 3.415067 2.350028 1.391908 1.428434 22 H 2.532736 4.254907 3.311714 4.968825 2.712753 23 H 4.191923 4.910034 2.713136 4.969725 3.312923 16 17 18 19 20 16 H 0.000000 17 H 3.074104 0.000000 18 H 3.887000 1.800106 0.000000 19 H 2.364636 3.072878 3.885997 0.000000 20 O 2.067463 2.054649 2.031194 3.098259 0.000000 21 O 3.098537 2.051939 2.029374 2.067271 2.252383 22 H 3.428205 5.398005 5.849188 2.494481 4.665359 23 H 2.495872 5.399827 5.850867 3.428562 4.063177 21 22 23 21 O 0.000000 22 H 4.062525 0.000000 23 H 4.666788 2.337740 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.748677 -0.669122 1.470168 2 6 0 0.757895 -1.293517 0.092572 3 6 0 2.015170 -0.776374 -0.666133 4 6 0 2.014324 0.778575 -0.665217 5 6 0 0.756684 1.293577 0.094409 6 6 0 0.748008 0.667238 1.471070 7 1 0 0.736085 -1.285701 2.364577 8 1 0 0.742397 -2.385985 0.127489 9 1 0 2.915975 -1.165729 -0.182300 10 1 0 2.914997 1.168351 -0.181464 11 1 0 0.740419 2.385977 0.130850 12 1 0 0.734807 1.282492 2.366386 13 6 0 -0.472306 -0.772230 -0.683586 14 6 0 -2.510184 -0.001000 -0.001443 15 6 0 -0.473418 0.772589 -0.682585 16 1 0 -0.480339 -1.181631 -1.704000 17 1 0 -3.191592 0.001251 -0.867331 18 1 0 -3.083484 0.000296 0.929526 19 1 0 -0.480819 1.183005 -1.702642 20 8 0 -1.692117 -1.126445 -0.029798 21 8 0 -1.693709 1.125937 -0.029545 22 1 0 2.013601 1.170530 -1.690262 23 1 0 2.015460 -1.167209 -1.691610 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0889891 1.1395817 1.0349171 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.5775565823 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.57D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Temp\EndoStep2DFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000091 -0.000444 -0.000337 Ang= -0.06 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.586262118 A.U. after 12 cycles NFock= 12 Conv=0.26D-08 -V/T= 2.0090 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 0.000318163 -0.001733837 -0.000346299 2 6 0.000077666 -0.000042684 0.001422467 3 6 -0.000461949 -0.000320483 -0.000936147 4 6 -0.000493990 0.000314680 -0.000954517 5 6 0.000029687 0.000084154 0.001386500 6 6 0.000318234 0.001730723 -0.000317026 7 1 -0.000240267 0.000672081 0.000283838 8 1 0.000007304 -0.000561836 -0.000004173 9 1 -0.000480273 -0.000268890 0.000369300 10 1 -0.000494270 0.000269674 0.000377125 11 1 0.000007240 0.000567644 0.000007225 12 1 -0.000237960 -0.000667817 0.000282288 13 6 -0.002744969 -0.003943926 -0.001145480 14 6 -0.008481896 0.000432973 -0.002132248 15 6 -0.002347215 0.004149020 -0.001238735 16 1 0.001225004 0.000298238 -0.000359961 17 1 -0.002859359 -0.000329248 -0.002250271 18 1 -0.002215665 -0.000240982 0.000597245 19 1 0.001226058 -0.000300422 -0.000352109 20 8 0.008979111 -0.012661467 0.002882776 21 8 0.009480891 0.012550955 0.002941670 22 1 -0.000298547 -0.000128628 -0.000258108 23 1 -0.000312999 0.000130078 -0.000255357 ------------------------------------------------------------------- Cartesian Forces: Max 0.012661467 RMS 0.003112978 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012070162 RMS 0.001627545 Search for a local minimum. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -7.35D-03 DEPred=-1.01D-02 R= 7.27D-01 TightC=F SS= 1.41D+00 RLast= 3.75D-01 DXNew= 8.4853D-01 1.1245D+00 Trust test= 7.27D-01 RLast= 3.75D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00362 0.00592 0.00645 0.01170 0.01624 Eigenvalues --- 0.01854 0.01952 0.02780 0.03119 0.03662 Eigenvalues --- 0.04216 0.04444 0.04572 0.04830 0.04931 Eigenvalues --- 0.04938 0.05058 0.05528 0.06551 0.06568 Eigenvalues --- 0.07448 0.07615 0.07745 0.07746 0.08319 Eigenvalues --- 0.08633 0.08857 0.09624 0.09727 0.10488 Eigenvalues --- 0.11484 0.11910 0.12306 0.15852 0.15998 Eigenvalues --- 0.16633 0.18621 0.21393 0.24086 0.25332 Eigenvalues --- 0.25536 0.25837 0.27403 0.27868 0.28058 Eigenvalues --- 0.28223 0.29931 0.30880 0.32907 0.32932 Eigenvalues --- 0.33022 0.33105 0.33195 0.33216 0.33377 Eigenvalues --- 0.33384 0.33798 0.34622 0.36214 0.36218 Eigenvalues --- 0.36228 0.39698 0.51091 RFO step: Lambda=-1.43826770D-03 EMin= 3.61525894D-03 Quartic linear search produced a step of -0.14975. Iteration 1 RMS(Cart)= 0.02739954 RMS(Int)= 0.00082378 Iteration 2 RMS(Cart)= 0.00105746 RMS(Int)= 0.00018355 Iteration 3 RMS(Cart)= 0.00000080 RMS(Int)= 0.00018355 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85825 0.00032 0.00053 -0.00133 -0.00080 2.85745 R2 2.52536 0.00199 0.00039 0.00045 0.00082 2.52618 R3 2.05303 -0.00013 -0.00092 0.00065 -0.00028 2.05275 R4 2.94204 -0.00072 -0.00066 -0.00098 -0.00162 2.94042 R5 2.06573 0.00056 0.00157 -0.00022 0.00135 2.06708 R6 2.91995 -0.00059 0.00009 -0.00102 -0.00095 2.91900 R7 2.93843 0.00042 -0.00127 0.00417 0.00299 2.94142 R8 2.06762 -0.00009 0.00122 -0.00152 -0.00030 2.06732 R9 2.07384 0.00017 0.00066 -0.00027 0.00039 2.07423 R10 2.94210 -0.00076 -0.00064 -0.00112 -0.00173 2.94038 R11 2.06764 -0.00010 0.00121 -0.00152 -0.00032 2.06732 R12 2.07384 0.00017 0.00067 -0.00027 0.00040 2.07424 R13 2.85816 0.00034 0.00052 -0.00128 -0.00077 2.85739 R14 2.06571 0.00057 0.00157 -0.00020 0.00137 2.06708 R15 2.92041 -0.00069 0.00009 -0.00122 -0.00115 2.91925 R16 2.05303 -0.00013 -0.00093 0.00065 -0.00027 2.05276 R17 2.91929 0.00639 0.00318 0.01762 0.02093 2.94022 R18 2.07777 0.00031 0.00049 0.00027 0.00076 2.07853 R19 2.69963 -0.00101 0.00052 -0.00293 -0.00236 2.69727 R20 2.08220 0.00345 -0.00080 0.00942 0.00862 2.09082 R21 2.06610 0.00180 0.00066 0.00378 0.00444 2.07054 R22 2.62982 0.01170 0.02116 0.01204 0.03303 2.66285 R23 2.63033 0.01207 0.02337 0.01187 0.03507 2.66539 R24 2.07785 0.00030 0.00049 0.00025 0.00074 2.07859 R25 2.69935 -0.00112 0.00055 -0.00320 -0.00259 2.69676 A1 1.99702 0.00013 0.00041 0.00104 0.00146 1.99848 A2 2.11251 0.00068 -0.00300 0.00683 0.00381 2.11633 A3 2.17362 -0.00080 0.00260 -0.00794 -0.00536 2.16827 A4 1.88773 -0.00002 -0.00077 0.00514 0.00435 1.89208 A5 1.96426 0.00031 -0.00037 0.00088 0.00049 1.96474 A6 1.88955 0.00038 0.00096 0.00268 0.00370 1.89324 A7 1.93798 0.00005 0.00082 -0.00023 0.00062 1.93859 A8 1.86095 -0.00049 -0.00154 -0.00732 -0.00891 1.85204 A9 1.91975 -0.00026 0.00082 -0.00145 -0.00064 1.91911 A10 1.90863 0.00054 0.00084 0.00025 0.00108 1.90971 A11 1.90834 -0.00060 -0.00067 -0.00350 -0.00417 1.90416 A12 1.91484 -0.00015 0.00129 -0.00349 -0.00220 1.91264 A13 1.93483 -0.00012 -0.00070 0.00390 0.00318 1.93801 A14 1.93552 0.00002 0.00010 -0.00165 -0.00153 1.93399 A15 1.86112 0.00028 -0.00089 0.00445 0.00355 1.86466 A16 1.90871 0.00053 0.00083 0.00020 0.00101 1.90972 A17 1.93483 -0.00011 -0.00070 0.00389 0.00319 1.93802 A18 1.93543 0.00002 0.00010 -0.00162 -0.00148 1.93395 A19 1.90857 -0.00061 -0.00067 -0.00363 -0.00429 1.90428 A20 1.91458 -0.00013 0.00128 -0.00335 -0.00206 1.91252 A21 1.86114 0.00027 -0.00090 0.00445 0.00354 1.86468 A22 1.88783 0.00000 -0.00076 0.00509 0.00431 1.89214 A23 1.93783 0.00006 0.00083 -0.00013 0.00072 1.93856 A24 1.86100 -0.00052 -0.00155 -0.00747 -0.00908 1.85193 A25 1.96428 0.00030 -0.00037 0.00082 0.00043 1.96471 A26 1.88963 0.00036 0.00096 0.00268 0.00370 1.89333 A27 1.91964 -0.00023 0.00081 -0.00129 -0.00049 1.91915 A28 1.99709 0.00012 0.00040 0.00101 0.00143 1.99852 A29 2.17351 -0.00080 0.00260 -0.00790 -0.00532 2.16819 A30 2.11256 0.00068 -0.00300 0.00683 0.00381 2.11637 A31 1.91518 -0.00063 -0.00006 -0.00250 -0.00258 1.91260 A32 1.92450 0.00022 0.00327 -0.01223 -0.00892 1.91558 A33 1.94580 -0.00189 -0.00241 -0.00139 -0.00361 1.94220 A34 1.95298 -0.00018 0.00409 -0.00980 -0.00570 1.94728 A35 1.82042 0.00244 0.00334 0.00163 0.00472 1.82514 A36 1.90304 0.00010 -0.00854 0.02525 0.01677 1.91981 A37 1.92289 -0.00129 -0.01060 0.00688 -0.00374 1.91916 A38 1.92749 0.00053 0.00390 -0.00310 0.00091 1.92840 A39 1.92329 0.00110 0.00384 0.00113 0.00505 1.92834 A40 1.90345 -0.00002 0.00627 -0.00464 0.00193 1.90538 A41 1.90056 0.00041 0.00620 -0.00150 0.00502 1.90557 A42 1.88550 -0.00073 -0.00915 0.00105 -0.00921 1.87628 A43 1.91439 -0.00048 -0.00005 -0.00192 -0.00198 1.91241 A44 1.92405 0.00018 0.00329 -0.01203 -0.00868 1.91536 A45 1.94630 -0.00186 -0.00245 -0.00145 -0.00373 1.94257 A46 1.95267 -0.00019 0.00411 -0.00958 -0.00547 1.94720 A47 1.82170 0.00224 0.00330 0.00023 0.00329 1.82499 A48 1.90291 0.00016 -0.00850 0.02561 0.01718 1.92008 A49 1.88677 -0.00238 0.00420 -0.02743 -0.02446 1.86231 A50 1.88606 -0.00228 0.00363 -0.02633 -0.02392 1.86214 D1 1.00982 -0.00076 -0.00080 -0.00477 -0.00557 1.00425 D2 -3.12593 -0.00051 -0.00054 -0.00084 -0.00136 -3.12729 D3 -1.00027 -0.00038 0.00091 -0.00023 0.00071 -0.99956 D4 -2.13941 -0.00046 0.00038 -0.01377 -0.01341 -2.15282 D5 0.00802 -0.00020 0.00064 -0.00984 -0.00920 -0.00118 D6 2.13368 -0.00007 0.00209 -0.00924 -0.00713 2.12655 D7 -0.00006 -0.00001 0.00003 -0.00014 -0.00011 -0.00017 D8 3.13365 0.00031 0.00122 -0.00929 -0.00807 3.12559 D9 -3.13371 -0.00034 -0.00120 0.00915 0.00795 -3.12575 D10 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 D11 -0.95659 0.00049 0.00053 0.00504 0.00559 -0.95100 D12 1.16485 0.00031 -0.00024 0.00779 0.00756 1.17241 D13 -3.08299 0.00021 -0.00097 0.00915 0.00818 -3.07481 D14 -3.11990 0.00008 0.00098 0.00057 0.00157 -3.11833 D15 -0.99846 -0.00010 0.00022 0.00332 0.00354 -0.99491 D16 1.03688 -0.00020 -0.00052 0.00467 0.00417 1.04105 D17 1.07217 0.00067 0.00048 0.00694 0.00745 1.07962 D18 -3.08957 0.00048 -0.00028 0.00970 0.00941 -3.08016 D19 -1.05423 0.00039 -0.00102 0.01105 0.01004 -1.04419 D20 0.95101 0.00000 -0.00113 -0.00128 -0.00245 0.94857 D21 3.10992 -0.00052 0.00639 -0.02364 -0.01727 3.09264 D22 -1.05679 -0.00151 -0.00376 -0.00096 -0.00457 -1.06136 D23 -1.07653 0.00008 0.00008 -0.00482 -0.00474 -1.08127 D24 1.08237 -0.00043 0.00760 -0.02718 -0.01956 1.06281 D25 -3.08434 -0.00142 -0.00255 -0.00450 -0.00686 -3.09120 D26 3.10380 0.00046 -0.00044 0.00065 0.00017 3.10396 D27 -1.02049 -0.00005 0.00708 -0.02172 -0.01466 -1.03515 D28 1.09599 -0.00104 -0.00307 0.00097 -0.00196 1.09403 D29 0.00025 0.00001 0.00003 -0.00032 -0.00029 -0.00004 D30 2.10597 -0.00047 -0.00071 -0.00224 -0.00295 2.10302 D31 -2.11333 -0.00019 -0.00220 0.00476 0.00256 -2.11077 D32 -2.10512 0.00047 0.00076 0.00141 0.00218 -2.10294 D33 0.00060 -0.00001 0.00003 -0.00051 -0.00048 0.00012 D34 2.06448 0.00028 -0.00146 0.00649 0.00503 2.06952 D35 2.11416 0.00019 0.00226 -0.00557 -0.00330 2.11086 D36 -2.06331 -0.00029 0.00153 -0.00749 -0.00596 -2.06927 D37 0.00057 0.00000 0.00004 -0.00049 -0.00045 0.00012 D38 0.95618 -0.00050 -0.00055 -0.00457 -0.00515 0.95103 D39 3.11950 -0.00008 -0.00100 -0.00015 -0.00117 3.11833 D40 -1.07275 -0.00065 -0.00051 -0.00637 -0.00690 -1.07965 D41 -1.16547 -0.00031 0.00021 -0.00721 -0.00701 -1.17248 D42 0.99785 0.00010 -0.00024 -0.00279 -0.00303 0.99482 D43 3.08878 -0.00046 0.00025 -0.00901 -0.00876 3.08002 D44 3.08236 -0.00022 0.00095 -0.00857 -0.00764 3.07472 D45 -1.03750 0.00019 0.00050 -0.00415 -0.00366 -1.04117 D46 1.05343 -0.00037 0.00099 -0.01037 -0.00939 1.04404 D47 -1.00959 0.00076 0.00076 0.00479 0.00556 -1.00403 D48 2.13958 0.00046 -0.00038 0.01366 0.01330 2.15288 D49 3.12625 0.00049 0.00050 0.00081 0.00129 3.12754 D50 -0.00776 0.00019 -0.00065 0.00968 0.00903 0.00127 D51 1.00066 0.00034 -0.00096 0.00005 -0.00094 0.99972 D52 -2.13336 0.00004 -0.00210 0.00893 0.00680 -2.12655 D53 1.07640 -0.00003 -0.00010 0.00540 0.00530 1.08170 D54 -1.08127 0.00041 -0.00764 0.02692 0.01926 -1.06201 D55 3.08559 0.00134 0.00247 0.00368 0.00597 3.09156 D56 -0.95133 0.00006 0.00112 0.00199 0.00314 -0.94818 D57 -3.10900 0.00050 -0.00643 0.02351 0.01711 -3.09189 D58 1.05786 0.00142 0.00369 0.00027 0.00381 1.06167 D59 -3.10413 -0.00040 0.00042 0.00005 0.00051 -3.10362 D60 1.02138 0.00004 -0.00713 0.02157 0.01447 1.03585 D61 -1.09494 0.00097 0.00299 -0.00167 0.00118 -1.09377 D62 0.00015 -0.00003 0.00001 -0.00045 -0.00044 -0.00029 D63 2.14094 -0.00027 0.00717 -0.02369 -0.01652 2.12442 D64 -2.08710 0.00115 0.00107 0.00208 0.00310 -2.08401 D65 -2.14199 0.00026 -0.00712 0.02365 0.01653 -2.12546 D66 -0.00120 0.00003 0.00004 0.00040 0.00045 -0.00075 D67 2.05395 0.00144 -0.00606 0.02618 0.02006 2.07401 D68 2.08649 -0.00120 -0.00098 -0.00242 -0.00333 2.08316 D69 -2.05590 -0.00144 0.00618 -0.02566 -0.01941 -2.07531 D70 -0.00076 -0.00002 0.00008 0.00011 0.00021 -0.00055 D71 2.34254 0.00057 -0.00448 0.05010 0.04572 2.38826 D72 0.27703 0.00084 -0.00512 0.05281 0.04784 0.32486 D73 -1.81172 -0.00033 -0.00739 0.05097 0.04352 -1.76820 D74 1.63753 0.00034 0.01319 -0.09396 -0.08080 1.55673 D75 -2.53021 -0.00093 0.00657 -0.09037 -0.08361 -2.61382 D76 -0.46700 -0.00086 0.01201 -0.09414 -0.08177 -0.54877 D77 -1.64090 0.00004 -0.01328 0.09697 0.08377 -1.55713 D78 2.53131 0.00068 -0.00654 0.08873 0.08202 2.61333 D79 0.46625 0.00089 -0.01204 0.09451 0.08216 0.54841 D80 -2.34122 -0.00057 0.00463 -0.05024 -0.04567 -2.38689 D81 -0.27564 -0.00077 0.00524 -0.05312 -0.04798 -0.32362 D82 1.81338 0.00030 0.00752 -0.05158 -0.04397 1.76941 Item Value Threshold Converged? Maximum Force 0.012070 0.000450 NO RMS Force 0.001628 0.000300 NO Maximum Displacement 0.142531 0.001800 NO RMS Displacement 0.027826 0.001200 NO Predicted change in Energy=-8.342011D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.589088 -0.669201 1.485019 2 6 0 0.694037 -1.296170 0.113034 3 6 0 1.994749 -0.778020 -0.565803 4 6 0 1.993859 0.778512 -0.565577 5 6 0 0.692554 1.294988 0.113343 6 6 0 0.588205 0.667594 1.485141 7 1 0 0.506934 -1.280421 2.379244 8 1 0 0.677557 -2.389320 0.148584 9 1 0 2.861287 -1.170357 -0.025455 10 1 0 2.860007 1.171696 -0.025223 11 1 0 0.674869 2.388111 0.149183 12 1 0 0.505240 1.278475 2.379528 13 6 0 -0.476400 -0.779115 -0.752262 14 6 0 -2.564916 -0.003321 -0.288340 15 6 0 -0.477245 0.776782 -0.752361 16 1 0 -0.392055 -1.183516 -1.771648 17 1 0 -3.107288 -0.004230 -1.252699 18 1 0 -3.279207 -0.003744 0.542508 19 1 0 -0.392570 1.181078 -1.771796 20 8 0 -1.736752 -1.138893 -0.187151 21 8 0 -1.738112 1.134992 -0.188078 22 1 0 2.054152 1.168602 -1.589787 23 1 0 2.055613 -1.167785 -1.590102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512100 0.000000 3 C 2.488693 1.556005 0.000000 4 C 2.876490 2.540543 1.556533 0.000000 5 C 2.397966 2.591159 2.540535 1.555980 0.000000 6 C 1.336795 2.397968 2.876549 2.488696 1.512065 7 H 1.086268 2.273975 3.337559 3.888717 3.435330 8 H 2.180067 1.093852 2.200370 3.503974 3.684508 9 H 2.774090 2.175312 1.093981 2.200513 3.286426 10 H 3.290410 3.286473 2.200521 1.093978 2.175374 11 H 3.337510 3.684509 3.503951 2.200323 1.093853 12 H 2.144905 3.435322 3.888802 3.337602 2.273973 13 C 2.480477 1.544670 2.478173 2.926299 2.533304 14 C 3.679122 3.528928 4.633324 4.633632 3.529599 15 C 2.869460 2.533365 2.926254 2.478153 1.544802 16 H 3.439918 2.178144 2.704685 3.316134 3.297356 17 H 4.647632 4.240803 5.205897 5.206392 4.241797 18 H 4.036690 4.200176 5.444489 5.444722 4.200687 19 H 3.872212 3.296977 3.315385 2.704083 2.178123 20 O 2.902808 2.454298 3.767984 4.211544 3.451899 21 O 3.386772 3.452038 4.211477 3.767915 2.454504 22 H 3.870189 3.290079 2.200321 1.097640 2.184165 23 H 3.443203 2.184272 1.097638 2.200349 3.290123 6 7 8 9 10 6 C 0.000000 7 H 2.144945 0.000000 8 H 3.337528 2.496921 0.000000 9 H 3.290420 3.367145 2.506957 0.000000 10 H 2.774238 4.163086 4.180207 2.342054 0.000000 11 H 2.180016 4.296452 4.777432 4.180146 2.506972 12 H 1.086272 2.558896 4.296455 4.163133 3.367366 13 C 2.869202 3.320328 2.176213 3.438237 3.932665 14 C 3.679339 4.264182 4.049386 5.556506 5.556949 15 C 2.480629 3.873970 3.488477 3.932625 3.438304 16 H 3.872234 4.248232 2.507055 3.692370 4.378690 17 H 4.647988 5.280367 4.687996 6.204021 6.204685 18 H 4.036846 4.397541 4.637039 6.276084 6.276458 19 H 3.439946 4.909095 4.192943 4.377961 3.691865 20 O 3.386057 3.411824 2.739557 4.600988 5.147352 21 O 2.903425 4.179185 4.285974 5.147383 4.601148 22 H 3.443137 4.913737 4.192345 2.927343 1.759907 23 H 3.870274 4.262253 2.532630 1.759897 2.927297 11 12 13 14 15 11 H 0.000000 12 H 2.496899 0.000000 13 C 3.488458 3.873680 0.000000 14 C 4.050504 4.264549 2.275737 0.000000 15 C 2.176358 3.320498 1.555896 2.276455 0.000000 16 H 4.193381 4.909053 1.099911 2.883469 2.211102 17 H 4.689700 5.280982 2.787913 1.106416 2.788807 18 H 4.637930 4.397814 3.183293 1.095682 3.183849 19 H 2.507293 4.248417 2.211070 2.884880 1.099942 20 O 4.285883 4.178282 1.427332 1.409120 2.361277 21 O 2.739805 3.412597 2.360937 1.410466 1.427066 22 H 2.532517 4.262237 3.301325 4.939936 2.694954 23 H 4.192369 4.913838 2.695205 4.939621 3.301290 16 17 18 19 20 16 H 0.000000 17 H 3.005415 0.000000 18 H 3.883662 1.803420 0.000000 19 H 2.364594 3.007343 3.884904 0.000000 20 O 2.078661 2.073939 2.049423 3.114512 0.000000 21 O 3.113686 2.075063 2.050719 2.078646 2.273885 22 H 3.398450 5.303738 5.862235 2.453515 4.654340 23 H 2.454442 5.303136 5.862024 3.397612 4.043654 21 22 23 21 O 0.000000 22 H 4.043165 0.000000 23 H 4.654117 2.336388 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.769102 -0.669153 1.472347 2 6 0 0.759437 -1.295670 0.096182 3 6 0 1.999759 -0.778197 -0.688020 4 6 0 2.000059 0.778336 -0.687217 5 6 0 0.759929 1.295489 0.097451 6 6 0 0.769235 0.667642 1.472974 7 1 0 0.760932 -1.280657 2.370107 8 1 0 0.745143 -2.388821 0.132623 9 1 0 2.907830 -1.171366 -0.221524 10 1 0 2.908331 1.170687 -0.220429 11 1 0 0.746098 2.388610 0.134988 12 1 0 0.761188 1.278238 2.371359 13 6 0 -0.478340 -0.777438 -0.668899 14 6 0 -2.520605 -0.000317 -0.033118 15 6 0 -0.478023 0.778458 -0.668424 16 1 0 -0.479129 -1.181508 -1.691899 17 1 0 -3.141086 -0.000464 -0.949175 18 1 0 -3.163532 -0.000545 0.854105 19 1 0 -0.477881 1.183085 -1.691239 20 8 0 -1.687754 -1.136525 -0.001327 21 8 0 -1.687481 1.137360 -0.001402 22 1 0 1.975497 1.168776 -1.712773 23 1 0 1.975174 -1.167611 -1.713964 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0741930 1.1395359 1.0336000 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 673.5910058966 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.60D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Temp\EndoStep2DFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000106 -0.002596 0.000215 Ang= 0.30 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.587214205 A.U. after 10 cycles NFock= 10 Conv=0.72D-08 -V/T= 2.0092 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 0.000134493 -0.000751472 -0.000436497 2 6 -0.000217371 0.000097054 0.000696763 3 6 0.000074285 0.000052189 -0.000139842 4 6 0.000075045 -0.000056514 -0.000154109 5 6 -0.000257078 -0.000101427 0.000683763 6 6 0.000147752 0.000744945 -0.000415892 7 1 -0.000045209 0.000224070 0.000091436 8 1 0.000121796 -0.000164713 -0.000033652 9 1 0.000082630 0.000143396 0.000012539 10 1 0.000081077 -0.000142515 0.000016126 11 1 0.000112547 0.000163703 -0.000039851 12 1 -0.000041558 -0.000221316 0.000088164 13 6 -0.000473481 -0.000916350 0.000590383 14 6 -0.001040284 0.000385103 -0.000776632 15 6 -0.000474834 0.000808308 0.000607881 16 1 -0.000614250 0.000076086 -0.000320492 17 1 0.000396799 0.000071821 0.000214601 18 1 0.000866588 0.000062981 -0.000676667 19 1 -0.000627006 -0.000079768 -0.000310370 20 8 0.001087071 0.000034133 0.000123433 21 8 0.000540749 -0.000429265 0.000118442 22 1 0.000038900 -0.000075395 0.000030593 23 1 0.000031340 0.000074946 0.000029880 ------------------------------------------------------------------- Cartesian Forces: Max 0.001087071 RMS 0.000408771 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001138724 RMS 0.000219002 Search for a local minimum. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 4 DE= -9.52D-04 DEPred=-8.34D-04 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 2.53D-01 DXNew= 1.4270D+00 7.5778D-01 Trust test= 1.14D+00 RLast= 2.53D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00361 0.00507 0.00596 0.01164 0.01621 Eigenvalues --- 0.01844 0.01958 0.02774 0.03141 0.03665 Eigenvalues --- 0.04281 0.04449 0.04605 0.04825 0.04907 Eigenvalues --- 0.04936 0.05086 0.05679 0.06490 0.06540 Eigenvalues --- 0.07517 0.07622 0.07748 0.07782 0.08288 Eigenvalues --- 0.08654 0.08860 0.09668 0.09799 0.10482 Eigenvalues --- 0.11434 0.11859 0.12329 0.15763 0.15992 Eigenvalues --- 0.16576 0.18638 0.21460 0.24057 0.24966 Eigenvalues --- 0.25541 0.25854 0.27404 0.27799 0.28071 Eigenvalues --- 0.28381 0.29988 0.31721 0.32907 0.32941 Eigenvalues --- 0.33022 0.33115 0.33196 0.33279 0.33378 Eigenvalues --- 0.33384 0.33776 0.36011 0.36214 0.36228 Eigenvalues --- 0.37038 0.39879 0.51048 RFO step: Lambda=-1.21870050D-04 EMin= 3.61368388D-03 Quartic linear search produced a step of 0.08592. Iteration 1 RMS(Cart)= 0.01544709 RMS(Int)= 0.00025559 Iteration 2 RMS(Cart)= 0.00030979 RMS(Int)= 0.00008515 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00008515 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85745 -0.00036 -0.00007 -0.00134 -0.00140 2.85605 R2 2.52618 0.00041 0.00007 0.00083 0.00091 2.52709 R3 2.05275 -0.00005 -0.00002 -0.00003 -0.00005 2.05270 R4 2.94042 0.00023 -0.00014 0.00100 0.00088 2.94130 R5 2.06708 0.00016 0.00012 0.00038 0.00049 2.06757 R6 2.91900 0.00027 -0.00008 0.00101 0.00091 2.91991 R7 2.94142 -0.00015 0.00026 -0.00031 0.00000 2.94142 R8 2.06732 0.00002 -0.00003 -0.00011 -0.00013 2.06719 R9 2.07423 -0.00005 0.00003 -0.00025 -0.00021 2.07402 R10 2.94038 0.00026 -0.00015 0.00105 0.00092 2.94129 R11 2.06732 0.00002 -0.00003 -0.00010 -0.00013 2.06719 R12 2.07424 -0.00005 0.00003 -0.00025 -0.00021 2.07402 R13 2.85739 -0.00036 -0.00007 -0.00131 -0.00137 2.85602 R14 2.06708 0.00016 0.00012 0.00037 0.00049 2.06757 R15 2.91925 0.00027 -0.00010 0.00087 0.00076 2.92001 R16 2.05276 -0.00005 -0.00002 -0.00003 -0.00006 2.05270 R17 2.94022 0.00065 0.00180 0.00386 0.00562 2.94584 R18 2.07853 0.00022 0.00007 0.00069 0.00076 2.07929 R19 2.69727 -0.00114 -0.00020 -0.00324 -0.00343 2.69383 R20 2.09082 -0.00038 0.00074 -0.00086 -0.00012 2.09070 R21 2.07054 -0.00108 0.00038 -0.00347 -0.00309 2.06745 R22 2.66285 0.00028 0.00284 -0.00113 0.00169 2.66454 R23 2.66539 -0.00038 0.00301 -0.00402 -0.00101 2.66438 R24 2.07859 0.00021 0.00006 0.00065 0.00072 2.07931 R25 2.69676 -0.00099 -0.00022 -0.00288 -0.00310 2.69366 A1 1.99848 0.00006 0.00013 0.00075 0.00088 1.99936 A2 2.11633 0.00022 0.00033 0.00180 0.00213 2.11845 A3 2.16827 -0.00027 -0.00046 -0.00257 -0.00304 2.16523 A4 1.89208 -0.00008 0.00037 -0.00050 -0.00013 1.89195 A5 1.96474 0.00005 0.00004 0.00091 0.00095 1.96569 A6 1.89324 0.00005 0.00032 0.00008 0.00041 1.89365 A7 1.93859 -0.00001 0.00005 -0.00072 -0.00065 1.93795 A8 1.85204 -0.00002 -0.00077 -0.00087 -0.00167 1.85037 A9 1.91911 0.00001 -0.00006 0.00099 0.00095 1.92006 A10 1.90971 0.00006 0.00009 0.00057 0.00065 1.91036 A11 1.90416 0.00007 -0.00036 0.00069 0.00033 1.90450 A12 1.91264 0.00002 -0.00019 0.00047 0.00028 1.91292 A13 1.93801 -0.00015 0.00027 -0.00164 -0.00136 1.93664 A14 1.93399 -0.00002 -0.00013 -0.00046 -0.00059 1.93340 A15 1.86466 0.00003 0.00030 0.00040 0.00071 1.86537 A16 1.90972 0.00007 0.00009 0.00058 0.00066 1.91038 A17 1.93802 -0.00016 0.00027 -0.00168 -0.00141 1.93661 A18 1.93395 -0.00002 -0.00013 -0.00042 -0.00055 1.93340 A19 1.90428 0.00006 -0.00037 0.00060 0.00023 1.90451 A20 1.91252 0.00001 -0.00018 0.00058 0.00040 1.91292 A21 1.86468 0.00003 0.00030 0.00038 0.00069 1.86537 A22 1.89214 -0.00010 0.00037 -0.00055 -0.00019 1.89195 A23 1.93856 0.00000 0.00006 -0.00070 -0.00061 1.93794 A24 1.85193 0.00000 -0.00078 -0.00077 -0.00158 1.85034 A25 1.96471 0.00005 0.00004 0.00094 0.00097 1.96568 A26 1.89333 0.00007 0.00032 0.00010 0.00042 1.89375 A27 1.91915 -0.00001 -0.00004 0.00088 0.00085 1.91999 A28 1.99852 0.00005 0.00012 0.00072 0.00085 1.99936 A29 2.16819 -0.00026 -0.00046 -0.00253 -0.00299 2.16520 A30 2.11637 0.00022 0.00033 0.00179 0.00211 2.11848 A31 1.91260 -0.00006 -0.00022 -0.00015 -0.00035 1.91224 A32 1.91558 0.00025 -0.00077 0.00418 0.00340 1.91899 A33 1.94220 0.00015 -0.00031 0.00258 0.00238 1.94458 A34 1.94728 -0.00008 -0.00049 -0.00103 -0.00153 1.94574 A35 1.82514 -0.00001 0.00041 -0.00301 -0.00276 1.82238 A36 1.91981 -0.00027 0.00144 -0.00290 -0.00144 1.91837 A37 1.91916 0.00023 -0.00032 0.00479 0.00445 1.92361 A38 1.92840 0.00010 0.00008 0.00125 0.00144 1.92984 A39 1.92834 -0.00002 0.00043 0.00020 0.00075 1.92909 A40 1.90538 -0.00021 0.00017 -0.00050 -0.00021 1.90517 A41 1.90557 -0.00033 0.00043 -0.00143 -0.00088 1.90469 A42 1.87628 0.00022 -0.00079 -0.00455 -0.00584 1.87044 A43 1.91241 -0.00011 -0.00017 -0.00020 -0.00035 1.91206 A44 1.91536 0.00026 -0.00075 0.00407 0.00332 1.91868 A45 1.94257 0.00014 -0.00032 0.00236 0.00216 1.94473 A46 1.94720 -0.00007 -0.00047 -0.00116 -0.00164 1.94556 A47 1.82499 0.00007 0.00028 -0.00222 -0.00209 1.82290 A48 1.92008 -0.00031 0.00148 -0.00317 -0.00168 1.91841 A49 1.86231 -0.00027 -0.00210 -0.00827 -0.01090 1.85140 A50 1.86214 -0.00024 -0.00206 -0.00826 -0.01086 1.85128 D1 1.00425 -0.00006 -0.00048 -0.00098 -0.00146 1.00279 D2 -3.12729 -0.00009 -0.00012 -0.00164 -0.00174 -3.12904 D3 -0.99956 -0.00002 0.00006 0.00026 0.00036 -0.99920 D4 -2.15282 -0.00003 -0.00115 -0.00246 -0.00364 -2.15646 D5 -0.00118 -0.00006 -0.00079 -0.00313 -0.00392 -0.00510 D6 2.12655 0.00001 -0.00061 -0.00122 -0.00181 2.12474 D7 -0.00017 0.00001 -0.00001 0.00023 0.00022 0.00005 D8 3.12559 0.00004 -0.00069 -0.00150 -0.00220 3.12339 D9 -3.12575 -0.00002 0.00068 0.00172 0.00241 -3.12335 D10 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 D11 -0.95100 0.00005 0.00048 0.00088 0.00137 -0.94963 D12 1.17241 -0.00005 0.00065 -0.00035 0.00031 1.17272 D13 -3.07481 0.00003 0.00070 0.00080 0.00151 -3.07330 D14 -3.11833 0.00005 0.00014 0.00056 0.00070 -3.11763 D15 -0.99491 -0.00005 0.00030 -0.00067 -0.00036 -0.99528 D16 1.04105 0.00003 0.00036 0.00047 0.00084 1.04189 D17 1.07962 0.00006 0.00064 0.00028 0.00092 1.08053 D18 -3.08016 -0.00005 0.00081 -0.00094 -0.00014 -3.08030 D19 -1.04419 0.00003 0.00086 0.00020 0.00106 -1.04313 D20 0.94857 -0.00006 -0.00021 -0.00105 -0.00128 0.94729 D21 3.09264 -0.00003 -0.00148 0.00031 -0.00120 3.09145 D22 -1.06136 -0.00009 -0.00039 0.00123 0.00092 -1.06045 D23 -1.08127 0.00002 -0.00041 -0.00005 -0.00047 -1.08173 D24 1.06281 0.00005 -0.00168 0.00131 -0.00038 1.06243 D25 -3.09120 -0.00001 -0.00059 0.00222 0.00173 -3.08947 D26 3.10396 0.00003 0.00001 0.00078 0.00077 3.10474 D27 -1.03515 0.00007 -0.00126 0.00214 0.00086 -1.03429 D28 1.09403 0.00000 -0.00017 0.00305 0.00297 1.09700 D29 -0.00004 0.00000 -0.00003 0.00011 0.00009 0.00005 D30 2.10302 0.00003 -0.00025 0.00016 -0.00009 2.10292 D31 -2.11077 -0.00005 0.00022 -0.00071 -0.00049 -2.11127 D32 -2.10294 -0.00003 0.00019 -0.00008 0.00011 -2.10282 D33 0.00012 0.00000 -0.00004 -0.00003 -0.00007 0.00005 D34 2.06952 -0.00008 0.00043 -0.00090 -0.00047 2.06905 D35 2.11086 0.00005 -0.00028 0.00077 0.00048 2.11134 D36 -2.06927 0.00007 -0.00051 0.00082 0.00031 -2.06897 D37 0.00012 0.00000 -0.00004 -0.00006 -0.00010 0.00003 D38 0.95103 -0.00005 -0.00044 -0.00099 -0.00144 0.94958 D39 3.11833 -0.00005 -0.00010 -0.00065 -0.00076 3.11757 D40 -1.07965 -0.00008 -0.00059 -0.00044 -0.00103 -1.08069 D41 -1.17248 0.00006 -0.00060 0.00034 -0.00026 -1.17275 D42 0.99482 0.00005 -0.00026 0.00068 0.00042 0.99524 D43 3.08002 0.00003 -0.00075 0.00089 0.00015 3.08017 D44 3.07472 -0.00002 -0.00066 -0.00079 -0.00145 3.07327 D45 -1.04117 -0.00002 -0.00031 -0.00045 -0.00076 -1.04193 D46 1.04404 -0.00005 -0.00081 -0.00024 -0.00104 1.04300 D47 -1.00403 0.00006 0.00048 0.00071 0.00119 -1.00284 D48 2.15288 0.00003 0.00114 0.00242 0.00358 2.15647 D49 3.12754 0.00010 0.00011 0.00136 0.00145 3.12899 D50 0.00127 0.00007 0.00078 0.00307 0.00385 0.00511 D51 0.99972 0.00003 -0.00008 -0.00043 -0.00055 0.99917 D52 -2.12655 0.00001 0.00058 0.00128 0.00185 -2.12470 D53 1.08170 -0.00004 0.00046 -0.00031 0.00015 1.08185 D54 -1.06201 -0.00006 0.00166 -0.00141 0.00025 -1.06176 D55 3.09156 0.00007 0.00051 -0.00177 -0.00136 3.09020 D56 -0.94818 0.00004 0.00027 0.00068 0.00098 -0.94721 D57 -3.09189 0.00002 0.00147 -0.00042 0.00107 -3.09082 D58 1.06167 0.00015 0.00033 -0.00078 -0.00053 1.06114 D59 -3.10362 -0.00006 0.00004 -0.00112 -0.00105 -3.10467 D60 1.03585 -0.00007 0.00124 -0.00221 -0.00095 1.03490 D61 -1.09377 0.00005 0.00010 -0.00257 -0.00256 -1.09632 D62 -0.00029 0.00001 -0.00004 0.00027 0.00023 -0.00006 D63 2.12442 0.00022 -0.00142 0.00451 0.00310 2.12752 D64 -2.08401 -0.00015 0.00027 -0.00117 -0.00097 -2.08498 D65 -2.12546 -0.00022 0.00142 -0.00423 -0.00281 -2.12828 D66 -0.00075 -0.00001 0.00004 0.00002 0.00005 -0.00070 D67 2.07401 -0.00038 0.00172 -0.00567 -0.00402 2.06999 D68 2.08316 0.00015 -0.00029 0.00155 0.00132 2.08448 D69 -2.07531 0.00036 -0.00167 0.00579 0.00419 -2.07112 D70 -0.00055 -0.00001 0.00002 0.00011 0.00012 -0.00044 D71 2.38826 0.00013 0.00393 0.02228 0.02606 2.41432 D72 0.32486 0.00013 0.00411 0.02291 0.02689 0.35175 D73 -1.76820 0.00036 0.00374 0.02731 0.03099 -1.73721 D74 1.55673 -0.00022 -0.00694 -0.04251 -0.04953 1.50720 D75 -2.61382 -0.00001 -0.00718 -0.03611 -0.04322 -2.65704 D76 -0.54877 -0.00039 -0.00703 -0.04066 -0.04767 -0.59644 D77 -1.55713 0.00012 0.00720 0.04181 0.04908 -1.50805 D78 2.61333 0.00006 0.00705 0.03667 0.04364 2.65698 D79 0.54841 0.00037 0.00706 0.04062 0.04765 0.59606 D80 -2.38689 -0.00019 -0.00392 -0.02309 -0.02688 -2.41378 D81 -0.32362 -0.00020 -0.00412 -0.02342 -0.02743 -0.35105 D82 1.76941 -0.00040 -0.00378 -0.02766 -0.03139 1.73802 Item Value Threshold Converged? Maximum Force 0.001139 0.000450 NO RMS Force 0.000219 0.000300 YES Maximum Displacement 0.087118 0.001800 NO RMS Displacement 0.015535 0.001200 NO Predicted change in Energy=-6.648751D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.600594 -0.669576 1.490807 2 6 0 0.695364 -1.297468 0.119322 3 6 0 1.990341 -0.777996 -0.570447 4 6 0 1.989130 0.778537 -0.570349 5 6 0 0.693392 1.295939 0.119535 6 6 0 0.599611 0.667700 1.490910 7 1 0 0.522977 -1.278038 2.387282 8 1 0 0.680992 -2.390901 0.155080 9 1 0 2.861828 -1.168686 -0.037052 10 1 0 2.860049 1.170480 -0.036947 11 1 0 0.677370 2.389344 0.155475 12 1 0 0.521089 1.275885 2.387497 13 6 0 -0.481311 -0.780975 -0.738681 14 6 0 -2.564427 -0.002821 -0.304365 15 6 0 -0.482533 0.777893 -0.738649 16 1 0 -0.406529 -1.183856 -1.759847 17 1 0 -3.063841 -0.002983 -1.291582 18 1 0 -3.309883 -0.002867 0.496407 19 1 0 -0.407666 1.180753 -1.759827 20 8 0 -1.737799 -1.136837 -0.167111 21 8 0 -1.739581 1.132458 -0.167725 22 1 0 2.041299 1.167945 -1.595144 23 1 0 2.043143 -1.167192 -1.595288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511358 0.000000 3 C 2.488357 1.556469 0.000000 4 C 2.876358 2.541510 1.556533 0.000000 5 C 2.398384 2.593407 2.541526 1.556465 0.000000 6 C 1.337277 2.398397 2.876344 2.488341 1.511339 7 H 1.086240 2.274586 3.339365 3.889305 3.434687 8 H 2.180273 1.094113 2.200511 3.504685 3.687032 9 H 2.774283 2.175914 1.093910 2.199474 3.286489 10 H 3.290134 3.286495 2.199448 1.093909 2.175920 11 H 3.338563 3.687033 3.504696 2.200508 1.094113 12 H 2.143640 3.434696 3.889287 3.339365 2.274586 13 C 2.480634 1.545152 2.477372 2.926345 2.535751 14 C 3.699265 3.532967 4.627916 4.627759 3.532683 15 C 2.870332 2.535878 2.926463 2.477387 1.545202 16 H 3.441734 2.181364 2.706359 3.317390 3.300194 17 H 4.649099 4.218763 5.163858 5.163668 4.218441 18 H 4.089640 4.226131 5.461810 5.461511 4.225533 19 H 3.873878 3.299917 3.316890 2.705784 2.181192 20 O 2.904325 2.455224 3.767025 4.209663 3.451268 21 O 3.387399 3.451940 4.210028 3.767048 2.455321 22 H 3.869782 3.290774 2.199838 1.097526 2.184803 23 H 3.442754 2.184804 1.097525 2.199836 3.290814 6 7 8 9 10 6 C 0.000000 7 H 2.143654 0.000000 8 H 3.338579 2.499232 0.000000 9 H 3.290077 3.370397 2.507343 0.000000 10 H 2.774295 4.163416 4.179546 2.339167 0.000000 11 H 2.180250 4.295870 4.780247 4.179534 2.507337 12 H 1.086242 2.553924 4.295879 4.163343 3.370426 13 C 2.870214 3.320739 2.177526 3.437903 3.932594 14 C 3.699155 4.289896 4.055461 5.556522 5.556356 15 C 2.480748 3.874190 3.491962 3.932704 3.437930 16 H 3.874016 4.251063 2.511296 3.694646 4.379705 17 H 4.648974 5.293872 4.671055 6.168165 6.167949 18 H 4.089356 4.460077 4.663292 6.303469 6.303115 19 H 3.441674 4.910221 4.196279 4.379202 3.694101 20 O 3.386572 3.414084 2.743544 4.601575 5.145956 21 O 2.904976 4.178244 4.286891 5.146387 4.601645 22 H 3.442738 4.914047 4.192745 2.925878 1.760209 23 H 3.869785 4.264277 2.533123 1.760212 2.925829 11 12 13 14 15 11 H 0.000000 12 H 2.499228 0.000000 13 C 3.491845 3.874076 0.000000 14 C 4.055016 4.289711 2.265729 0.000000 15 C 2.177523 3.320849 1.558869 2.265480 0.000000 16 H 4.196552 4.910322 1.100312 2.858286 2.212935 17 H 4.670531 5.293662 2.753259 1.106351 2.752935 18 H 4.662305 4.459571 3.183035 1.094047 3.182586 19 H 2.511250 4.251110 2.212813 2.858468 1.100321 20 O 4.286147 4.177299 1.425515 1.410016 2.359776 21 O 2.743332 3.414727 2.360182 1.409929 1.425426 22 H 2.533137 4.264284 3.300815 4.924380 2.693595 23 H 4.192786 4.914046 2.693661 4.924627 3.300944 16 17 18 19 20 16 H 0.000000 17 H 2.945342 0.000000 18 H 3.861979 1.804839 0.000000 19 H 2.364609 2.945462 3.861918 0.000000 20 O 2.076367 2.075680 2.048802 3.110824 0.000000 21 O 3.110818 2.075077 2.048385 2.076323 2.269296 22 H 3.398523 5.246492 5.863492 2.454530 4.651117 23 H 2.455250 5.246800 5.863934 3.397997 4.041799 21 22 23 21 O 0.000000 22 H 4.041515 0.000000 23 H 4.651379 2.335138 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.782724 -0.669117 1.471116 2 6 0 0.761096 -1.296715 0.096396 3 6 0 1.993546 -0.777761 -0.700064 4 6 0 1.993207 0.778772 -0.699547 5 6 0 0.760580 1.296691 0.097306 6 6 0 0.782491 0.668160 1.471575 7 1 0 0.780685 -1.277762 2.370819 8 1 0 0.749189 -2.390150 0.133017 9 1 0 2.906713 -1.169049 -0.242180 10 1 0 2.906240 1.170118 -0.241447 11 1 0 0.748252 2.390096 0.134692 12 1 0 0.780231 1.276162 2.371714 13 6 0 -0.483488 -0.779382 -0.659164 14 6 0 -2.522103 -0.000227 -0.050483 15 6 0 -0.483843 0.779487 -0.658710 16 1 0 -0.495352 -1.182046 -1.683081 17 1 0 -3.103029 0.000124 -0.992045 18 1 0 -3.197339 -0.000076 0.810328 19 1 0 -0.495178 1.182562 -1.682482 20 8 0 -1.687469 -1.134717 0.016306 21 8 0 -1.688043 1.134579 0.016308 22 1 0 1.958943 1.168409 -1.725010 23 1 0 1.959479 -1.166729 -1.725786 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0738072 1.1391075 1.0335231 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 673.6464831214 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.61D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Temp\EndoStep2DFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000050 -0.001854 -0.000115 Ang= 0.21 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.587276297 A.U. after 10 cycles NFock= 10 Conv=0.99D-08 -V/T= 2.0092 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 -0.000012185 0.000035655 -0.000099819 2 6 -0.000276089 0.000009074 -0.000065598 3 6 0.000018712 0.000138195 -0.000008255 4 6 0.000026435 -0.000138801 -0.000004108 5 6 -0.000285514 0.000006626 -0.000071220 6 6 -0.000024803 -0.000040258 -0.000094400 7 1 0.000020197 0.000013719 -0.000031779 8 1 0.000064240 -0.000000193 -0.000007863 9 1 0.000074371 0.000008150 0.000010408 10 1 0.000074570 -0.000006124 0.000011254 11 1 0.000068780 0.000001108 -0.000006850 12 1 0.000020088 -0.000013074 -0.000033226 13 6 0.000614194 -0.000358358 0.000390241 14 6 -0.000613978 0.000023224 0.000518879 15 6 0.000789450 0.000426880 0.000319550 16 1 -0.000150805 0.000101062 -0.000126169 17 1 0.000227782 -0.000063388 0.000237636 18 1 0.000185331 -0.000045926 -0.000289936 19 1 -0.000168190 -0.000096032 -0.000127072 20 8 -0.000420220 0.000215415 -0.000305527 21 8 -0.000286441 -0.000216105 -0.000265340 22 1 0.000026652 0.000024711 0.000025041 23 1 0.000027423 -0.000025558 0.000024154 ------------------------------------------------------------------- Cartesian Forces: Max 0.000789450 RMS 0.000219356 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000361341 RMS 0.000088610 Search for a local minimum. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 DE= -6.21D-05 DEPred=-6.65D-05 R= 9.34D-01 TightC=F SS= 1.41D+00 RLast= 1.37D-01 DXNew= 1.4270D+00 4.0975D-01 Trust test= 9.34D-01 RLast= 1.37D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00362 0.00590 0.00602 0.01162 0.01621 Eigenvalues --- 0.01840 0.01957 0.02764 0.03148 0.03664 Eigenvalues --- 0.04278 0.04452 0.04616 0.04813 0.04891 Eigenvalues --- 0.04937 0.05036 0.05516 0.06497 0.06620 Eigenvalues --- 0.07522 0.07624 0.07752 0.07765 0.08329 Eigenvalues --- 0.08649 0.08922 0.09718 0.09839 0.10471 Eigenvalues --- 0.11403 0.11821 0.12376 0.15765 0.15990 Eigenvalues --- 0.16573 0.18634 0.21293 0.24037 0.25097 Eigenvalues --- 0.25542 0.26106 0.27316 0.27758 0.28075 Eigenvalues --- 0.28342 0.29649 0.31306 0.32907 0.32944 Eigenvalues --- 0.33022 0.33096 0.33196 0.33276 0.33378 Eigenvalues --- 0.33385 0.33725 0.35872 0.36214 0.36226 Eigenvalues --- 0.37326 0.40594 0.51078 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-2.80249689D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.89868 0.10132 Iteration 1 RMS(Cart)= 0.00160771 RMS(Int)= 0.00000622 Iteration 2 RMS(Cart)= 0.00000322 RMS(Int)= 0.00000574 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000574 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85605 -0.00012 0.00014 -0.00041 -0.00026 2.85579 R2 2.52709 -0.00004 -0.00009 0.00009 0.00000 2.52708 R3 2.05270 -0.00004 0.00001 -0.00009 -0.00009 2.05261 R4 2.94130 0.00012 -0.00009 0.00041 0.00032 2.94162 R5 2.06757 0.00000 -0.00005 0.00005 0.00000 2.06757 R6 2.91991 -0.00018 -0.00009 -0.00055 -0.00065 2.91927 R7 2.94142 -0.00005 0.00000 -0.00031 -0.00031 2.94111 R8 2.06719 0.00006 0.00001 0.00016 0.00017 2.06736 R9 2.07402 -0.00001 0.00002 -0.00005 -0.00003 2.07399 R10 2.94129 0.00011 -0.00009 0.00041 0.00032 2.94161 R11 2.06719 0.00006 0.00001 0.00016 0.00017 2.06736 R12 2.07402 -0.00001 0.00002 -0.00005 -0.00003 2.07399 R13 2.85602 -0.00011 0.00014 -0.00039 -0.00026 2.85576 R14 2.06757 0.00000 -0.00005 0.00005 0.00000 2.06758 R15 2.92001 -0.00020 -0.00008 -0.00059 -0.00066 2.91934 R16 2.05270 -0.00004 0.00001 -0.00010 -0.00009 2.05261 R17 2.94584 0.00011 -0.00057 0.00088 0.00032 2.94615 R18 2.07929 0.00007 -0.00008 0.00025 0.00018 2.07946 R19 2.69383 0.00036 0.00035 0.00039 0.00074 2.69457 R20 2.09070 -0.00032 0.00001 -0.00090 -0.00089 2.08981 R21 2.06745 -0.00034 0.00031 -0.00123 -0.00092 2.06653 R22 2.66454 -0.00013 -0.00017 -0.00003 -0.00020 2.66434 R23 2.66438 0.00002 0.00010 0.00021 0.00031 2.66469 R24 2.07931 0.00007 -0.00007 0.00025 0.00018 2.07949 R25 2.69366 0.00035 0.00031 0.00042 0.00073 2.69440 A1 1.99936 0.00003 -0.00009 0.00032 0.00023 1.99959 A2 2.11845 -0.00002 -0.00022 0.00001 -0.00021 2.11825 A3 2.16523 -0.00001 0.00031 -0.00032 -0.00001 2.16522 A4 1.89195 -0.00005 0.00001 -0.00053 -0.00052 1.89143 A5 1.96569 0.00003 -0.00010 0.00038 0.00029 1.96597 A6 1.89365 -0.00005 -0.00004 -0.00041 -0.00045 1.89320 A7 1.93795 -0.00002 0.00007 -0.00036 -0.00030 1.93765 A8 1.85037 0.00006 0.00017 0.00023 0.00040 1.85077 A9 1.92006 0.00003 -0.00010 0.00067 0.00057 1.92063 A10 1.91036 0.00001 -0.00007 0.00026 0.00020 1.91056 A11 1.90450 0.00003 -0.00003 0.00016 0.00013 1.90462 A12 1.91292 -0.00001 -0.00003 0.00016 0.00013 1.91305 A13 1.93664 -0.00003 0.00014 -0.00057 -0.00043 1.93621 A14 1.93340 0.00001 0.00006 0.00020 0.00026 1.93366 A15 1.86537 -0.00001 -0.00007 -0.00023 -0.00030 1.86507 A16 1.91038 0.00000 -0.00007 0.00025 0.00018 1.91056 A17 1.93661 -0.00002 0.00014 -0.00054 -0.00040 1.93621 A18 1.93340 0.00001 0.00006 0.00019 0.00025 1.93365 A19 1.90451 0.00003 -0.00002 0.00016 0.00014 1.90465 A20 1.91292 0.00000 -0.00004 0.00016 0.00012 1.91304 A21 1.86537 -0.00001 -0.00007 -0.00022 -0.00029 1.86507 A22 1.89195 -0.00004 0.00002 -0.00054 -0.00052 1.89143 A23 1.93794 -0.00002 0.00006 -0.00035 -0.00029 1.93765 A24 1.85034 0.00006 0.00016 0.00025 0.00041 1.85076 A25 1.96568 0.00003 -0.00010 0.00039 0.00029 1.96597 A26 1.89375 -0.00006 -0.00004 -0.00048 -0.00052 1.89322 A27 1.91999 0.00004 -0.00009 0.00071 0.00062 1.92062 A28 1.99936 0.00003 -0.00009 0.00031 0.00022 1.99959 A29 2.16520 -0.00001 0.00030 -0.00030 0.00000 2.16520 A30 2.11848 -0.00003 -0.00021 0.00000 -0.00021 2.11827 A31 1.91224 -0.00001 0.00004 0.00009 0.00013 1.91237 A32 1.91899 0.00008 -0.00034 0.00158 0.00124 1.92022 A33 1.94458 0.00014 -0.00024 0.00108 0.00083 1.94541 A34 1.94574 -0.00008 0.00016 -0.00148 -0.00132 1.94442 A35 1.82238 -0.00007 0.00028 0.00005 0.00034 1.82272 A36 1.91837 -0.00006 0.00015 -0.00143 -0.00129 1.91708 A37 1.92361 0.00002 -0.00045 0.00055 0.00010 1.92371 A38 1.92984 -0.00014 -0.00015 -0.00130 -0.00146 1.92838 A39 1.92909 -0.00004 -0.00008 -0.00056 -0.00065 1.92845 A40 1.90517 0.00010 0.00002 0.00046 0.00047 1.90564 A41 1.90469 0.00019 0.00009 0.00098 0.00106 1.90575 A42 1.87044 -0.00012 0.00059 -0.00010 0.00053 1.87097 A43 1.91206 0.00003 0.00004 0.00023 0.00026 1.91232 A44 1.91868 0.00008 -0.00034 0.00178 0.00145 1.92013 A45 1.94473 0.00015 -0.00022 0.00103 0.00080 1.94553 A46 1.94556 -0.00008 0.00017 -0.00129 -0.00112 1.94444 A47 1.82290 -0.00015 0.00021 -0.00047 -0.00025 1.82265 A48 1.91841 -0.00004 0.00017 -0.00141 -0.00125 1.91716 A49 1.85140 0.00022 0.00110 0.00070 0.00184 1.85324 A50 1.85128 0.00024 0.00110 0.00090 0.00204 1.85332 D1 1.00279 0.00001 0.00015 -0.00012 0.00003 1.00282 D2 -3.12904 -0.00003 0.00018 -0.00070 -0.00053 -3.12956 D3 -0.99920 -0.00001 -0.00004 0.00010 0.00006 -0.99914 D4 -2.15646 0.00002 0.00037 0.00033 0.00070 -2.15575 D5 -0.00510 -0.00002 0.00040 -0.00025 0.00015 -0.00495 D6 2.12474 0.00000 0.00018 0.00055 0.00074 2.12547 D7 0.00005 -0.00001 -0.00002 -0.00005 -0.00008 -0.00003 D8 3.12339 0.00001 0.00022 0.00049 0.00071 3.12410 D9 -3.12335 -0.00002 -0.00024 -0.00053 -0.00077 -3.12412 D10 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 D11 -0.94963 0.00001 -0.00014 0.00025 0.00011 -0.94952 D12 1.17272 0.00000 -0.00003 -0.00018 -0.00021 1.17251 D13 -3.07330 0.00000 -0.00015 -0.00027 -0.00042 -3.07372 D14 -3.11763 0.00002 -0.00007 0.00038 0.00031 -3.11732 D15 -0.99528 0.00001 0.00004 -0.00005 -0.00001 -0.99529 D16 1.04189 0.00001 -0.00008 -0.00014 -0.00023 1.04166 D17 1.08053 -0.00004 -0.00009 -0.00036 -0.00046 1.08008 D18 -3.08030 -0.00005 0.00001 -0.00080 -0.00078 -3.08108 D19 -1.04313 -0.00005 -0.00011 -0.00089 -0.00099 -1.04413 D20 0.94729 0.00000 0.00013 -0.00021 -0.00008 0.94721 D21 3.09145 -0.00006 0.00012 -0.00095 -0.00083 3.09062 D22 -1.06045 0.00002 -0.00009 -0.00095 -0.00105 -1.06150 D23 -1.08173 0.00005 0.00005 0.00049 0.00054 -1.08120 D24 1.06243 -0.00001 0.00004 -0.00025 -0.00022 1.06221 D25 -3.08947 0.00007 -0.00018 -0.00025 -0.00043 -3.08990 D26 3.10474 0.00003 -0.00008 0.00042 0.00034 3.10508 D27 -1.03429 -0.00003 -0.00009 -0.00032 -0.00041 -1.03470 D28 1.09700 0.00004 -0.00030 -0.00032 -0.00063 1.09638 D29 0.00005 0.00000 -0.00001 -0.00008 -0.00009 -0.00004 D30 2.10292 0.00002 0.00001 -0.00006 -0.00005 2.10287 D31 -2.11127 0.00000 0.00005 -0.00057 -0.00052 -2.11178 D32 -2.10282 -0.00002 -0.00001 -0.00009 -0.00010 -2.10293 D33 0.00005 0.00000 0.00001 -0.00008 -0.00007 -0.00001 D34 2.06905 -0.00002 0.00005 -0.00058 -0.00053 2.06852 D35 2.11134 0.00000 -0.00005 0.00043 0.00038 2.11172 D36 -2.06897 0.00002 -0.00003 0.00044 0.00041 -2.06856 D37 0.00003 0.00000 0.00001 -0.00006 -0.00005 -0.00003 D38 0.94958 -0.00001 0.00015 -0.00015 0.00000 0.94958 D39 3.11757 -0.00002 0.00008 -0.00027 -0.00019 3.11738 D40 -1.08069 0.00005 0.00010 0.00055 0.00065 -1.08003 D41 -1.17275 -0.00001 0.00003 0.00027 0.00029 -1.17245 D42 0.99524 -0.00001 -0.00004 0.00015 0.00011 0.99534 D43 3.08017 0.00006 -0.00002 0.00096 0.00095 3.08111 D44 3.07327 0.00000 0.00015 0.00035 0.00050 3.07377 D45 -1.04193 -0.00001 0.00008 0.00024 0.00031 -1.04162 D46 1.04300 0.00006 0.00011 0.00105 0.00115 1.04415 D47 -1.00284 -0.00001 -0.00012 0.00016 0.00004 -1.00280 D48 2.15647 -0.00003 -0.00036 -0.00036 -0.00072 2.15574 D49 3.12899 0.00003 -0.00015 0.00074 0.00060 3.12959 D50 0.00511 0.00001 -0.00039 0.00022 -0.00017 0.00495 D51 0.99917 0.00000 0.00006 -0.00007 -0.00002 0.99916 D52 -2.12470 -0.00001 -0.00019 -0.00060 -0.00078 -2.12549 D53 1.08185 -0.00003 -0.00002 -0.00055 -0.00056 1.08129 D54 -1.06176 0.00000 -0.00003 -0.00026 -0.00029 -1.06205 D55 3.09020 -0.00010 0.00014 -0.00040 -0.00025 3.08994 D56 -0.94721 0.00002 -0.00010 0.00019 0.00009 -0.94712 D57 -3.09082 0.00005 -0.00011 0.00047 0.00036 -3.09046 D58 1.06114 -0.00005 0.00005 0.00034 0.00040 1.06154 D59 -3.10467 0.00000 0.00011 -0.00044 -0.00033 -3.10500 D60 1.03490 0.00003 0.00010 -0.00015 -0.00006 1.03485 D61 -1.09632 -0.00007 0.00026 -0.00028 -0.00002 -1.09634 D62 -0.00006 -0.00001 -0.00002 0.00002 -0.00001 -0.00007 D63 2.12752 0.00006 -0.00031 0.00157 0.00126 2.12878 D64 -2.08498 -0.00012 0.00010 -0.00104 -0.00093 -2.08592 D65 -2.12828 -0.00005 0.00029 -0.00106 -0.00078 -2.12905 D66 -0.00070 0.00001 -0.00001 0.00049 0.00049 -0.00021 D67 2.06999 -0.00016 0.00041 -0.00212 -0.00171 2.06829 D68 2.08448 0.00011 -0.00013 0.00136 0.00122 2.08570 D69 -2.07112 0.00017 -0.00042 0.00292 0.00249 -2.06864 D70 -0.00044 0.00000 -0.00001 0.00030 0.00029 -0.00014 D71 2.41432 -0.00006 -0.00264 -0.00038 -0.00301 2.41132 D72 0.35175 -0.00007 -0.00272 -0.00106 -0.00378 0.34798 D73 -1.73721 0.00010 -0.00314 0.00137 -0.00177 -1.73898 D74 1.50720 -0.00001 0.00502 0.00018 0.00520 1.51240 D75 -2.65704 -0.00002 0.00438 0.00033 0.00470 -2.65234 D76 -0.59644 0.00019 0.00483 0.00168 0.00651 -0.58993 D77 -1.50805 0.00009 -0.00497 0.00060 -0.00437 -1.51243 D78 2.65698 -0.00003 -0.00442 -0.00035 -0.00477 2.65220 D79 0.59606 -0.00018 -0.00483 -0.00137 -0.00619 0.58987 D80 -2.41378 0.00007 0.00272 0.00006 0.00278 -2.41100 D81 -0.35105 0.00009 0.00278 0.00058 0.00335 -0.34770 D82 1.73802 -0.00010 0.00318 -0.00191 0.00126 1.73928 Item Value Threshold Converged? Maximum Force 0.000361 0.000450 YES RMS Force 0.000089 0.000300 YES Maximum Displacement 0.007897 0.001800 NO RMS Displacement 0.001607 0.001200 NO Predicted change in Energy=-4.052292D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.599548 -0.669447 1.489806 2 6 0 0.695132 -1.297621 0.118661 3 6 0 1.990925 -0.777954 -0.569810 4 6 0 1.989921 0.778412 -0.569670 5 6 0 0.693436 1.296289 0.118836 6 6 0 0.598652 0.667827 1.489890 7 1 0 0.521944 -1.277854 2.386263 8 1 0 0.681203 -2.391061 0.154405 9 1 0 2.862043 -1.168369 -0.035428 10 1 0 2.860530 1.169848 -0.035203 11 1 0 0.678067 2.389707 0.154718 12 1 0 0.520239 1.276002 2.386434 13 6 0 -0.480867 -0.780901 -0.739514 14 6 0 -2.565443 -0.002942 -0.302482 15 6 0 -0.481882 0.778136 -0.739482 16 1 0 -0.406534 -1.182473 -1.761329 17 1 0 -3.068020 -0.003413 -1.287566 18 1 0 -3.307746 -0.003475 0.500554 19 1 0 -0.407859 1.179873 -1.761267 20 8 0 -1.738531 -1.137165 -0.169812 21 8 0 -1.740032 1.132620 -0.169971 22 1 0 2.043701 1.168092 -1.594261 23 1 0 2.045181 -1.167393 -1.594468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511218 0.000000 3 C 2.487916 1.556639 0.000000 4 C 2.875913 2.541690 1.556367 0.000000 5 C 2.398436 2.593911 2.541692 1.556634 0.000000 6 C 1.337275 2.398450 2.875947 2.487899 1.511204 7 H 1.086193 2.274292 3.338589 3.888538 3.434654 8 H 2.180348 1.094112 2.200448 3.504651 3.687542 9 H 2.773833 2.176224 1.094000 2.199083 3.286517 10 H 3.289484 3.286491 2.199080 1.094001 2.176238 11 H 3.338720 3.687543 3.504656 2.200447 1.094114 12 H 2.143596 3.434664 3.888578 3.338580 2.274294 13 C 2.479836 1.544810 2.477612 2.926618 2.535838 14 C 3.697796 3.533399 4.629535 4.629605 3.533525 15 C 2.869619 2.535851 2.926598 2.477628 1.544851 16 H 3.441697 2.182038 2.707612 3.317848 3.299881 17 H 4.648489 4.220635 5.167979 5.168113 4.220870 18 H 4.085227 4.224179 5.460898 5.460952 4.224281 19 H 3.873543 3.299802 3.317653 2.707475 2.182015 20 O 2.905116 2.455948 3.768006 4.210780 3.452459 21 O 3.387616 3.452449 4.210725 3.767993 2.456006 22 H 3.869573 3.291273 2.199859 1.097510 2.185028 23 H 3.442463 2.185040 1.097510 2.199868 3.291255 6 7 8 9 10 6 C 0.000000 7 H 2.143605 0.000000 8 H 3.338732 2.499157 0.000000 9 H 3.289551 3.369368 2.507404 0.000000 10 H 2.773810 4.162178 4.179173 2.338217 0.000000 11 H 2.180335 4.295948 4.780768 4.179211 2.507442 12 H 1.086194 2.553856 4.295953 4.162261 3.369356 13 C 2.869567 3.320102 2.177639 3.438156 3.932735 14 C 3.697840 4.287973 4.056177 5.557621 5.557702 15 C 2.479883 3.873635 3.492222 3.932735 3.438191 16 H 3.873556 4.251316 2.512746 3.696286 4.380255 17 H 4.648581 5.292359 4.672988 6.171760 6.171925 18 H 4.085264 4.454937 4.661770 6.301631 6.301694 19 H 3.441697 4.909884 4.196120 4.380071 3.696182 20 O 3.387481 3.415122 2.744537 4.602642 5.147017 21 O 2.905274 4.178666 4.287648 5.147014 4.602686 22 H 3.442443 4.913549 4.193065 2.925524 1.760077 23 H 3.869592 4.263646 2.533052 1.760076 2.925542 11 12 13 14 15 11 H 0.000000 12 H 2.499161 0.000000 13 C 3.492210 3.873580 0.000000 14 C 4.056372 4.288053 2.267526 0.000000 15 C 2.177667 3.320161 1.559038 2.267660 0.000000 16 H 4.196196 4.909883 1.100405 2.860143 2.212202 17 H 4.673369 5.292521 2.756485 1.105882 2.756688 18 H 4.661934 4.455006 3.183301 1.093563 3.183412 19 H 2.512754 4.251357 2.212226 2.860467 1.100416 20 O 4.287667 4.178493 1.425904 1.409910 2.360523 21 O 2.744612 3.415347 2.360390 1.410093 1.425814 22 H 2.533026 4.263627 3.301909 4.927902 2.694675 23 H 4.193043 4.913574 2.694669 4.927782 3.301838 16 17 18 19 20 16 H 0.000000 17 H 2.949261 0.000000 18 H 3.863053 1.804117 0.000000 19 H 2.362346 2.949748 3.863352 0.000000 20 O 2.075860 2.074201 2.048677 3.109997 0.000000 21 O 3.109709 2.074401 2.048912 2.075847 2.269785 22 H 3.399517 5.253206 5.865048 2.457270 4.652799 23 H 2.457434 5.252986 5.864951 3.399248 4.043147 21 22 23 21 O 0.000000 22 H 4.043080 0.000000 23 H 4.652644 2.335485 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.781577 -0.668800 1.470934 2 6 0 0.760810 -1.296976 0.096619 3 6 0 1.994318 -0.778173 -0.698633 4 6 0 1.994407 0.778194 -0.698427 5 6 0 0.760931 1.296935 0.096906 6 6 0 0.781619 0.668475 1.471077 7 1 0 0.779393 -1.277194 2.370749 8 1 0 0.749186 -2.390407 0.133422 9 1 0 2.907110 -1.169214 -0.239577 10 1 0 2.907240 1.169003 -0.239253 11 1 0 0.749399 2.390361 0.133943 12 1 0 0.779477 1.276662 2.371033 13 6 0 -0.482983 -0.779403 -0.659381 14 6 0 -2.522763 -0.000023 -0.048199 15 6 0 -0.482911 0.779635 -0.659282 16 1 0 -0.495324 -1.180978 -1.683820 17 1 0 -3.106586 -0.000101 -0.987415 18 1 0 -3.194734 -0.000081 0.814548 19 1 0 -0.495002 1.181368 -1.683674 20 8 0 -1.688396 -1.134823 0.014310 21 8 0 -1.688333 1.134961 0.014251 22 1 0 1.961901 1.167885 -1.723909 23 1 0 1.961741 -1.167601 -1.724213 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0741596 1.1388283 1.0330834 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 673.5970403654 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.62D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Temp\EndoStep2DFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000102 0.000157 0.000075 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.587280454 A.U. after 8 cycles NFock= 8 Conv=0.46D-08 -V/T= 2.0092 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 -0.000002256 0.000020403 0.000005285 2 6 -0.000169200 0.000013932 -0.000059402 3 6 0.000033535 0.000059402 -0.000024965 4 6 0.000034240 -0.000060335 -0.000030228 5 6 -0.000182114 -0.000011410 -0.000062374 6 6 -0.000001150 -0.000024922 0.000010577 7 1 0.000000880 0.000012521 0.000009449 8 1 0.000029897 0.000009369 0.000005096 9 1 -0.000004502 -0.000011528 0.000009367 10 1 -0.000006353 0.000012435 0.000010043 11 1 0.000030046 -0.000009735 0.000004203 12 1 0.000001168 -0.000011686 0.000008321 13 6 0.000159391 -0.000192879 0.000052467 14 6 0.000100688 0.000040115 -0.000112753 15 6 0.000175697 0.000156259 0.000051498 16 1 -0.000013689 0.000034869 -0.000023562 17 1 -0.000013278 0.000016072 0.000028394 18 1 0.000032660 0.000015649 0.000013575 19 1 -0.000019535 -0.000040218 -0.000020290 20 8 -0.000036394 0.000086132 0.000052665 21 8 -0.000144735 -0.000114873 0.000067100 22 1 -0.000002045 0.000009521 0.000002565 23 1 -0.000002947 -0.000009093 0.000002969 ------------------------------------------------------------------- Cartesian Forces: Max 0.000192879 RMS 0.000064826 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000139664 RMS 0.000024118 Search for a local minimum. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 DE= -4.16D-06 DEPred=-4.05D-06 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 1.67D-02 DXNew= 1.4270D+00 4.9988D-02 Trust test= 1.03D+00 RLast= 1.67D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00362 0.00594 0.00612 0.01162 0.01622 Eigenvalues --- 0.01840 0.01956 0.02772 0.03146 0.03664 Eigenvalues --- 0.04275 0.04452 0.04580 0.04649 0.04813 Eigenvalues --- 0.04936 0.05004 0.05371 0.06501 0.06800 Eigenvalues --- 0.07577 0.07627 0.07755 0.07846 0.08231 Eigenvalues --- 0.08663 0.08792 0.09717 0.10067 0.10538 Eigenvalues --- 0.11549 0.11827 0.12397 0.15770 0.15991 Eigenvalues --- 0.16605 0.18650 0.20903 0.24038 0.24678 Eigenvalues --- 0.25235 0.25543 0.27087 0.28069 0.28181 Eigenvalues --- 0.28306 0.30405 0.32173 0.32907 0.32933 Eigenvalues --- 0.33022 0.33123 0.33196 0.33294 0.33378 Eigenvalues --- 0.33385 0.33767 0.35947 0.36214 0.36234 Eigenvalues --- 0.37483 0.40916 0.51124 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-2.16225917D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.06077 -0.04309 -0.01768 Iteration 1 RMS(Cart)= 0.00017165 RMS(Int)= 0.00000097 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000096 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85579 0.00002 -0.00004 0.00006 0.00001 2.85580 R2 2.52708 -0.00003 0.00002 -0.00006 -0.00004 2.52704 R3 2.05261 0.00000 -0.00001 0.00000 -0.00001 2.05260 R4 2.94162 0.00003 0.00003 0.00012 0.00015 2.94177 R5 2.06757 -0.00001 0.00001 -0.00003 -0.00003 2.06755 R6 2.91927 -0.00014 -0.00002 -0.00054 -0.00056 2.91871 R7 2.94111 -0.00002 -0.00002 -0.00010 -0.00012 2.94099 R8 2.06736 0.00000 0.00001 0.00002 0.00002 2.06738 R9 2.07399 0.00000 -0.00001 0.00000 0.00000 2.07399 R10 2.94161 0.00004 0.00004 0.00012 0.00016 2.94177 R11 2.06736 0.00000 0.00001 0.00001 0.00002 2.06738 R12 2.07399 0.00000 -0.00001 0.00001 0.00000 2.07399 R13 2.85576 0.00002 -0.00004 0.00007 0.00003 2.85580 R14 2.06758 -0.00001 0.00001 -0.00004 -0.00003 2.06755 R15 2.91934 -0.00014 -0.00003 -0.00058 -0.00061 2.91873 R16 2.05261 0.00000 -0.00001 0.00000 -0.00001 2.05260 R17 2.94615 0.00005 0.00012 0.00036 0.00048 2.94664 R18 2.07946 0.00001 0.00002 0.00003 0.00005 2.07951 R19 2.69457 0.00000 -0.00002 0.00009 0.00007 2.69464 R20 2.08981 -0.00002 -0.00006 -0.00004 -0.00010 2.08972 R21 2.06653 -0.00001 -0.00011 0.00000 -0.00012 2.06642 R22 2.66434 -0.00003 0.00002 -0.00011 -0.00009 2.66425 R23 2.66469 -0.00013 0.00000 -0.00046 -0.00046 2.66423 R24 2.07949 0.00000 0.00002 0.00001 0.00003 2.07952 R25 2.69440 0.00005 -0.00001 0.00020 0.00019 2.69459 A1 1.99959 0.00000 0.00003 0.00002 0.00005 1.99964 A2 2.11825 0.00001 0.00003 0.00009 0.00012 2.11836 A3 2.16522 -0.00002 -0.00005 -0.00011 -0.00016 2.16505 A4 1.89143 0.00000 -0.00003 -0.00005 -0.00008 1.89135 A5 1.96597 0.00000 0.00003 0.00000 0.00003 1.96600 A6 1.89320 0.00000 -0.00002 -0.00001 -0.00003 1.89317 A7 1.93765 -0.00001 -0.00003 -0.00019 -0.00022 1.93743 A8 1.85077 -0.00001 0.00000 -0.00002 -0.00003 1.85074 A9 1.92063 0.00002 0.00005 0.00027 0.00032 1.92095 A10 1.91056 0.00000 0.00002 0.00003 0.00005 1.91061 A11 1.90462 -0.00001 0.00001 -0.00016 -0.00015 1.90447 A12 1.91305 0.00000 0.00001 -0.00006 -0.00005 1.91301 A13 1.93621 0.00001 -0.00005 0.00008 0.00003 1.93625 A14 1.93366 0.00001 0.00001 0.00011 0.00012 1.93378 A15 1.86507 0.00000 -0.00001 0.00000 -0.00001 1.86507 A16 1.91056 0.00000 0.00002 0.00002 0.00005 1.91061 A17 1.93621 0.00001 -0.00005 0.00008 0.00003 1.93624 A18 1.93365 0.00001 0.00001 0.00012 0.00013 1.93378 A19 1.90465 -0.00001 0.00001 -0.00019 -0.00018 1.90447 A20 1.91304 0.00000 0.00001 -0.00004 -0.00003 1.91301 A21 1.86507 0.00000 -0.00001 0.00000 -0.00001 1.86507 A22 1.89143 0.00000 -0.00004 -0.00004 -0.00008 1.89135 A23 1.93765 -0.00001 -0.00003 -0.00020 -0.00023 1.93743 A24 1.85076 -0.00001 0.00000 -0.00002 -0.00003 1.85073 A25 1.96597 0.00000 0.00003 0.00000 0.00004 1.96601 A26 1.89322 0.00000 -0.00002 -0.00001 -0.00004 1.89319 A27 1.92062 0.00001 0.00005 0.00027 0.00032 1.92094 A28 1.99959 0.00000 0.00003 0.00003 0.00006 1.99964 A29 2.16520 -0.00002 -0.00005 -0.00010 -0.00016 2.16504 A30 2.11827 0.00001 0.00002 0.00008 0.00010 2.11837 A31 1.91237 0.00001 0.00000 0.00002 0.00002 1.91239 A32 1.92022 0.00002 0.00014 0.00035 0.00048 1.92070 A33 1.94541 0.00001 0.00009 -0.00003 0.00006 1.94547 A34 1.94442 -0.00002 -0.00011 -0.00029 -0.00040 1.94403 A35 1.82272 -0.00004 -0.00003 -0.00026 -0.00029 1.82244 A36 1.91708 0.00002 -0.00010 0.00017 0.00007 1.91715 A37 1.92371 0.00000 0.00008 -0.00005 0.00004 1.92375 A38 1.92838 0.00003 -0.00006 0.00046 0.00040 1.92879 A39 1.92845 0.00000 -0.00003 0.00026 0.00024 1.92868 A40 1.90564 -0.00002 0.00002 -0.00025 -0.00022 1.90542 A41 1.90575 -0.00005 0.00005 -0.00045 -0.00040 1.90534 A42 1.87097 0.00003 -0.00007 0.00001 -0.00007 1.87091 A43 1.91232 0.00000 0.00001 0.00003 0.00004 1.91236 A44 1.92013 0.00002 0.00015 0.00037 0.00051 1.92064 A45 1.94553 0.00000 0.00009 -0.00011 -0.00003 1.94550 A46 1.94444 -0.00002 -0.00010 -0.00034 -0.00044 1.94400 A47 1.82265 -0.00002 -0.00005 -0.00008 -0.00013 1.82252 A48 1.91716 0.00001 -0.00011 0.00011 0.00001 1.91717 A49 1.85324 0.00001 -0.00008 0.00016 0.00008 1.85332 A50 1.85332 0.00000 -0.00007 0.00007 -0.00001 1.85331 D1 1.00282 0.00000 -0.00002 -0.00003 -0.00005 1.00277 D2 -3.12956 -0.00001 -0.00006 -0.00031 -0.00037 -3.12994 D3 -0.99914 0.00001 0.00001 0.00003 0.00004 -0.99910 D4 -2.15575 0.00000 -0.00002 0.00014 0.00012 -2.15564 D5 -0.00495 -0.00001 -0.00006 -0.00014 -0.00020 -0.00516 D6 2.12547 0.00001 0.00001 0.00020 0.00021 2.12568 D7 -0.00003 0.00000 0.00000 0.00004 0.00003 0.00000 D8 3.12410 0.00000 0.00000 0.00017 0.00017 3.12427 D9 -3.12412 0.00000 0.00000 -0.00014 -0.00015 -3.12426 D10 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D11 -0.94952 0.00000 0.00003 -0.00003 0.00000 -0.94951 D12 1.17251 0.00000 -0.00001 -0.00001 -0.00002 1.17249 D13 -3.07372 0.00000 0.00000 -0.00014 -0.00014 -3.07386 D14 -3.11732 0.00001 0.00003 0.00014 0.00017 -3.11715 D15 -0.99529 0.00001 -0.00001 0.00015 0.00015 -0.99515 D16 1.04166 0.00000 0.00000 0.00002 0.00003 1.04169 D17 1.08008 0.00000 -0.00001 -0.00007 -0.00008 1.08000 D18 -3.08108 0.00000 -0.00005 -0.00005 -0.00010 -3.08119 D19 -1.04413 -0.00001 -0.00004 -0.00018 -0.00022 -1.04435 D20 0.94721 -0.00001 -0.00003 -0.00007 -0.00010 0.94711 D21 3.09062 -0.00001 -0.00007 -0.00019 -0.00026 3.09035 D22 -1.06150 0.00003 -0.00005 0.00025 0.00020 -1.06130 D23 -1.08120 -0.00001 0.00002 0.00000 0.00003 -1.08117 D24 1.06221 -0.00001 -0.00002 -0.00012 -0.00014 1.06207 D25 -3.08990 0.00003 0.00000 0.00032 0.00032 -3.08958 D26 3.10508 0.00000 0.00003 0.00010 0.00013 3.10521 D27 -1.03470 -0.00001 -0.00001 -0.00002 -0.00003 -1.03473 D28 1.09638 0.00003 0.00001 0.00041 0.00043 1.09680 D29 -0.00004 0.00000 0.00000 0.00006 0.00005 0.00001 D30 2.10287 -0.00001 0.00000 -0.00011 -0.00012 2.10275 D31 -2.11178 0.00000 -0.00004 0.00002 -0.00002 -2.11181 D32 -2.10293 0.00001 0.00000 0.00019 0.00019 -2.10274 D33 -0.00001 0.00000 -0.00001 0.00002 0.00002 0.00000 D34 2.06852 0.00001 -0.00004 0.00015 0.00011 2.06863 D35 2.11172 0.00000 0.00003 0.00007 0.00010 2.11182 D36 -2.06856 -0.00001 0.00003 -0.00010 -0.00007 -2.06863 D37 -0.00003 0.00000 0.00000 0.00003 0.00002 0.00000 D38 0.94958 0.00000 -0.00003 -0.00006 -0.00009 0.94950 D39 3.11738 -0.00001 -0.00002 -0.00022 -0.00024 3.11714 D40 -1.08003 0.00000 0.00002 -0.00001 0.00001 -1.08003 D41 -1.17245 0.00000 0.00001 -0.00006 -0.00004 -1.17250 D42 0.99534 -0.00001 0.00001 -0.00021 -0.00020 0.99515 D43 3.08111 0.00000 0.00006 -0.00001 0.00005 3.08116 D44 3.07377 0.00001 0.00000 0.00008 0.00008 3.07386 D45 -1.04162 0.00000 0.00001 -0.00007 -0.00007 -1.04169 D46 1.04415 0.00001 0.00005 0.00013 0.00018 1.04433 D47 -1.00280 0.00000 0.00002 0.00000 0.00002 -1.00277 D48 2.15574 0.00000 0.00002 -0.00013 -0.00011 2.15564 D49 3.12959 0.00001 0.00006 0.00028 0.00034 3.12993 D50 0.00495 0.00001 0.00006 0.00015 0.00021 0.00515 D51 0.99916 -0.00001 -0.00001 -0.00005 -0.00006 0.99909 D52 -2.12549 -0.00001 -0.00001 -0.00018 -0.00020 -2.12568 D53 1.08129 0.00000 -0.00003 -0.00006 -0.00009 1.08120 D54 -1.06205 0.00001 -0.00001 0.00012 0.00010 -1.06195 D55 3.08994 -0.00002 -0.00004 -0.00020 -0.00024 3.08970 D56 -0.94712 0.00001 0.00002 0.00001 0.00003 -0.94709 D57 -3.09046 0.00001 0.00004 0.00018 0.00022 -3.09024 D58 1.06154 -0.00001 0.00001 -0.00014 -0.00012 1.06141 D59 -3.10500 0.00000 -0.00004 -0.00016 -0.00020 -3.10520 D60 1.03485 0.00000 -0.00002 0.00001 -0.00001 1.03484 D61 -1.09634 -0.00002 -0.00005 -0.00031 -0.00035 -1.09670 D62 -0.00007 0.00000 0.00000 0.00005 0.00005 -0.00002 D63 2.12878 0.00002 0.00013 0.00030 0.00043 2.12921 D64 -2.08592 0.00001 -0.00007 0.00021 0.00014 -2.08578 D65 -2.12905 -0.00002 -0.00010 -0.00021 -0.00030 -2.12936 D66 -0.00021 0.00000 0.00003 0.00005 0.00008 -0.00013 D67 2.06829 -0.00001 -0.00017 -0.00004 -0.00022 2.06807 D68 2.08570 -0.00001 0.00010 -0.00012 -0.00002 2.08568 D69 -2.06864 0.00001 0.00023 0.00014 0.00036 -2.06828 D70 -0.00014 0.00000 0.00002 0.00005 0.00007 -0.00008 D71 2.41132 -0.00001 0.00028 -0.00013 0.00015 2.41147 D72 0.34798 0.00000 0.00025 0.00001 0.00026 0.34824 D73 -1.73898 0.00003 0.00044 0.00041 0.00085 -1.73813 D74 1.51240 0.00001 -0.00056 0.00042 -0.00014 1.51226 D75 -2.65234 0.00002 -0.00048 0.00049 0.00002 -2.65232 D76 -0.58993 -0.00003 -0.00045 -0.00017 -0.00062 -0.59055 D77 -1.51243 -0.00003 0.00060 -0.00056 0.00004 -1.51239 D78 2.65220 -0.00001 0.00048 -0.00038 0.00011 2.65231 D79 0.58987 0.00002 0.00047 0.00016 0.00062 0.59049 D80 -2.41100 0.00000 -0.00031 -0.00006 -0.00036 -2.41136 D81 -0.34770 -0.00001 -0.00028 -0.00013 -0.00041 -0.34811 D82 1.73928 -0.00004 -0.00048 -0.00052 -0.00100 1.73828 Item Value Threshold Converged? Maximum Force 0.000140 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.000684 0.001800 YES RMS Displacement 0.000172 0.001200 YES Predicted change in Energy=-2.960426D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5112 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3373 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0862 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5566 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0941 -DE/DX = 0.0 ! ! R6 R(2,13) 1.5448 -DE/DX = -0.0001 ! ! R7 R(3,4) 1.5564 -DE/DX = 0.0 ! ! R8 R(3,9) 1.094 -DE/DX = 0.0 ! ! R9 R(3,23) 1.0975 -DE/DX = 0.0 ! ! R10 R(4,5) 1.5566 -DE/DX = 0.0 ! ! R11 R(4,10) 1.094 -DE/DX = 0.0 ! ! R12 R(4,22) 1.0975 -DE/DX = 0.0 ! ! R13 R(5,6) 1.5112 -DE/DX = 0.0 ! ! R14 R(5,11) 1.0941 -DE/DX = 0.0 ! ! R15 R(5,15) 1.5449 -DE/DX = -0.0001 ! ! R16 R(6,12) 1.0862 -DE/DX = 0.0 ! ! R17 R(13,15) 1.559 -DE/DX = 0.0001 ! ! R18 R(13,16) 1.1004 -DE/DX = 0.0 ! ! R19 R(13,20) 1.4259 -DE/DX = 0.0 ! ! R20 R(14,17) 1.1059 -DE/DX = 0.0 ! ! R21 R(14,18) 1.0936 -DE/DX = 0.0 ! ! R22 R(14,20) 1.4099 -DE/DX = 0.0 ! ! R23 R(14,21) 1.4101 -DE/DX = -0.0001 ! ! R24 R(15,19) 1.1004 -DE/DX = 0.0 ! ! R25 R(15,21) 1.4258 -DE/DX = 0.0001 ! ! A1 A(2,1,6) 114.568 -DE/DX = 0.0 ! ! A2 A(2,1,7) 121.3665 -DE/DX = 0.0 ! ! A3 A(6,1,7) 124.0577 -DE/DX = 0.0 ! ! A4 A(1,2,3) 108.3711 -DE/DX = 0.0 ! ! A5 A(1,2,8) 112.642 -DE/DX = 0.0 ! ! A6 A(1,2,13) 108.4721 -DE/DX = 0.0 ! ! A7 A(3,2,8) 111.0192 -DE/DX = 0.0 ! ! A8 A(3,2,13) 106.0414 -DE/DX = 0.0 ! ! A9 A(8,2,13) 110.0438 -DE/DX = 0.0 ! ! A10 A(2,3,4) 109.4669 -DE/DX = 0.0 ! ! A11 A(2,3,9) 109.1269 -DE/DX = 0.0 ! ! A12 A(2,3,23) 109.61 -DE/DX = 0.0 ! ! A13 A(4,3,9) 110.9368 -DE/DX = 0.0 ! ! A14 A(4,3,23) 110.7906 -DE/DX = 0.0 ! ! A15 A(9,3,23) 106.8608 -DE/DX = 0.0 ! ! A16 A(3,4,5) 109.4672 -DE/DX = 0.0 ! ! A17 A(3,4,10) 110.9365 -DE/DX = 0.0 ! ! A18 A(3,4,22) 110.7899 -DE/DX = 0.0 ! ! A19 A(5,4,10) 109.1282 -DE/DX = 0.0 ! ! A20 A(5,4,22) 109.6093 -DE/DX = 0.0 ! ! A21 A(10,4,22) 106.8608 -DE/DX = 0.0 ! ! A22 A(4,5,6) 108.3709 -DE/DX = 0.0 ! ! A23 A(4,5,11) 111.0194 -DE/DX = 0.0 ! ! A24 A(4,5,15) 106.0407 -DE/DX = 0.0 ! ! A25 A(6,5,11) 112.6418 -DE/DX = 0.0 ! ! A26 A(6,5,15) 108.4737 -DE/DX = 0.0 ! ! A27 A(11,5,15) 110.0431 -DE/DX = 0.0 ! ! A28 A(1,6,5) 114.5678 -DE/DX = 0.0 ! ! A29 A(1,6,12) 124.0567 -DE/DX = 0.0 ! ! A30 A(5,6,12) 121.3677 -DE/DX = 0.0 ! ! A31 A(2,13,15) 109.5708 -DE/DX = 0.0 ! ! A32 A(2,13,16) 110.0206 -DE/DX = 0.0 ! ! A33 A(2,13,20) 111.4639 -DE/DX = 0.0 ! ! A34 A(15,13,16) 111.4072 -DE/DX = 0.0 ! ! A35 A(15,13,20) 104.4342 -DE/DX = 0.0 ! ! A36 A(16,13,20) 109.8406 -DE/DX = 0.0 ! ! A37 A(17,14,18) 110.2205 -DE/DX = 0.0 ! ! A38 A(17,14,20) 110.4883 -DE/DX = 0.0 ! ! A39 A(17,14,21) 110.4918 -DE/DX = 0.0 ! ! A40 A(18,14,20) 109.1851 -DE/DX = 0.0 ! ! A41 A(18,14,21) 109.1913 -DE/DX = -0.0001 ! ! A42 A(20,14,21) 107.1988 -DE/DX = 0.0 ! ! A43 A(5,15,13) 109.5679 -DE/DX = 0.0 ! ! A44 A(5,15,19) 110.0154 -DE/DX = 0.0 ! ! A45 A(5,15,21) 111.4706 -DE/DX = 0.0 ! ! A46 A(13,15,19) 111.4084 -DE/DX = 0.0 ! ! A47 A(13,15,21) 104.4302 -DE/DX = 0.0 ! ! A48 A(19,15,21) 109.8452 -DE/DX = 0.0 ! ! A49 A(13,20,14) 106.1831 -DE/DX = 0.0 ! ! A50 A(14,21,15) 106.1872 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 57.4575 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -179.3108 -DE/DX = 0.0 ! ! D3 D(6,1,2,13) -57.2463 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) -123.5156 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) -0.2838 -DE/DX = 0.0 ! ! D6 D(7,1,2,13) 121.7807 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -0.0017 -DE/DX = 0.0 ! ! D8 D(2,1,6,12) 178.9975 -DE/DX = 0.0 ! ! D9 D(7,1,6,5) -178.9988 -DE/DX = 0.0 ! ! D10 D(7,1,6,12) 0.0004 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -54.4034 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) 67.1798 -DE/DX = 0.0 ! ! D13 D(1,2,3,23) -176.1114 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) -178.6093 -DE/DX = 0.0 ! ! D15 D(8,2,3,9) -57.0261 -DE/DX = 0.0 ! ! D16 D(8,2,3,23) 59.6828 -DE/DX = 0.0 ! ! D17 D(13,2,3,4) 61.8838 -DE/DX = 0.0 ! ! D18 D(13,2,3,9) -176.533 -DE/DX = 0.0 ! ! D19 D(13,2,3,23) -59.8241 -DE/DX = 0.0 ! ! D20 D(1,2,13,15) 54.2711 -DE/DX = 0.0 ! ! D21 D(1,2,13,16) 177.0792 -DE/DX = 0.0 ! ! D22 D(1,2,13,20) -60.8193 -DE/DX = 0.0 ! ! D23 D(3,2,13,15) -61.9479 -DE/DX = 0.0 ! ! D24 D(3,2,13,16) 60.8602 -DE/DX = 0.0 ! ! D25 D(3,2,13,20) -177.0383 -DE/DX = 0.0 ! ! D26 D(8,2,13,15) 177.908 -DE/DX = 0.0 ! ! D27 D(8,2,13,16) -59.2838 -DE/DX = 0.0 ! ! D28 D(8,2,13,20) 62.8177 -DE/DX = 0.0 ! ! D29 D(2,3,4,5) -0.0025 -DE/DX = 0.0 ! ! D30 D(2,3,4,10) 120.4856 -DE/DX = 0.0 ! ! D31 D(2,3,4,22) -120.9963 -DE/DX = 0.0 ! ! D32 D(9,3,4,5) -120.4888 -DE/DX = 0.0 ! ! D33 D(9,3,4,10) -0.0008 -DE/DX = 0.0 ! ! D34 D(9,3,4,22) 118.5173 -DE/DX = 0.0 ! ! D35 D(23,3,4,5) 120.9925 -DE/DX = 0.0 ! ! D36 D(23,3,4,10) -118.5195 -DE/DX = 0.0 ! ! D37 D(23,3,4,22) -0.0014 -DE/DX = 0.0 ! ! D38 D(3,4,5,6) 54.4072 -DE/DX = 0.0 ! ! D39 D(3,4,5,11) 178.6128 -DE/DX = 0.0 ! ! D40 D(3,4,5,15) -61.8814 -DE/DX = 0.0 ! ! D41 D(10,4,5,6) -67.1766 -DE/DX = 0.0 ! ! D42 D(10,4,5,11) 57.0291 -DE/DX = 0.0 ! ! D43 D(10,4,5,15) 176.5348 -DE/DX = 0.0 ! ! D44 D(22,4,5,6) 176.1141 -DE/DX = 0.0 ! ! D45 D(22,4,5,11) -59.6803 -DE/DX = 0.0 ! ! D46 D(22,4,5,15) 59.8254 -DE/DX = 0.0 ! ! D47 D(4,5,6,1) -57.456 -DE/DX = 0.0 ! ! D48 D(4,5,6,12) 123.5151 -DE/DX = 0.0 ! ! D49 D(11,5,6,1) 179.3123 -DE/DX = 0.0 ! ! D50 D(11,5,6,12) 0.2833 -DE/DX = 0.0 ! ! D51 D(15,5,6,1) 57.2476 -DE/DX = 0.0 ! ! D52 D(15,5,6,12) -121.7813 -DE/DX = 0.0 ! ! D53 D(4,5,15,13) 61.9532 -DE/DX = 0.0 ! ! D54 D(4,5,15,19) -60.851 -DE/DX = 0.0 ! ! D55 D(4,5,15,21) 177.0407 -DE/DX = 0.0 ! ! D56 D(6,5,15,13) -54.266 -DE/DX = 0.0 ! ! D57 D(6,5,15,19) -177.0703 -DE/DX = 0.0 ! ! D58 D(6,5,15,21) 60.8215 -DE/DX = 0.0 ! ! D59 D(11,5,15,13) -177.9033 -DE/DX = 0.0 ! ! D60 D(11,5,15,19) 59.2924 -DE/DX = 0.0 ! ! D61 D(11,5,15,21) -62.8158 -DE/DX = 0.0 ! ! D62 D(2,13,15,5) -0.0041 -DE/DX = 0.0 ! ! D63 D(2,13,15,19) 121.9699 -DE/DX = 0.0 ! ! D64 D(2,13,15,21) -119.5142 -DE/DX = 0.0 ! ! D65 D(16,13,15,5) -121.9858 -DE/DX = 0.0 ! ! D66 D(16,13,15,19) -0.0119 -DE/DX = 0.0 ! ! D67 D(16,13,15,21) 118.5041 -DE/DX = 0.0 ! ! D68 D(20,13,15,5) 119.5019 -DE/DX = 0.0 ! ! D69 D(20,13,15,19) -118.5242 -DE/DX = 0.0 ! ! D70 D(20,13,15,21) -0.0082 -DE/DX = 0.0 ! ! D71 D(2,13,20,14) 138.1583 -DE/DX = 0.0 ! ! D72 D(15,13,20,14) 19.9377 -DE/DX = 0.0 ! ! D73 D(16,13,20,14) -99.6364 -DE/DX = 0.0 ! ! D74 D(17,14,20,13) 86.6542 -DE/DX = 0.0 ! ! D75 D(18,14,20,13) -151.9678 -DE/DX = 0.0 ! ! D76 D(21,14,20,13) -33.8008 -DE/DX = 0.0 ! ! D77 D(17,14,21,15) -86.6557 -DE/DX = 0.0 ! ! D78 D(18,14,21,15) 151.9601 -DE/DX = 0.0 ! ! D79 D(20,14,21,15) 33.7971 -DE/DX = 0.0 ! ! D80 D(5,15,21,14) -138.1401 -DE/DX = 0.0 ! ! D81 D(13,15,21,14) -19.922 -DE/DX = 0.0 ! ! D82 D(19,15,21,14) 99.6535 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.599548 -0.669447 1.489806 2 6 0 0.695132 -1.297621 0.118661 3 6 0 1.990925 -0.777954 -0.569810 4 6 0 1.989921 0.778412 -0.569670 5 6 0 0.693436 1.296289 0.118836 6 6 0 0.598652 0.667827 1.489890 7 1 0 0.521944 -1.277854 2.386263 8 1 0 0.681203 -2.391061 0.154405 9 1 0 2.862043 -1.168369 -0.035428 10 1 0 2.860530 1.169848 -0.035203 11 1 0 0.678067 2.389707 0.154718 12 1 0 0.520239 1.276002 2.386434 13 6 0 -0.480867 -0.780901 -0.739514 14 6 0 -2.565443 -0.002942 -0.302482 15 6 0 -0.481882 0.778136 -0.739482 16 1 0 -0.406534 -1.182473 -1.761329 17 1 0 -3.068020 -0.003413 -1.287566 18 1 0 -3.307746 -0.003475 0.500554 19 1 0 -0.407859 1.179873 -1.761267 20 8 0 -1.738531 -1.137165 -0.169812 21 8 0 -1.740032 1.132620 -0.169971 22 1 0 2.043701 1.168092 -1.594261 23 1 0 2.045181 -1.167393 -1.594468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511218 0.000000 3 C 2.487916 1.556639 0.000000 4 C 2.875913 2.541690 1.556367 0.000000 5 C 2.398436 2.593911 2.541692 1.556634 0.000000 6 C 1.337275 2.398450 2.875947 2.487899 1.511204 7 H 1.086193 2.274292 3.338589 3.888538 3.434654 8 H 2.180348 1.094112 2.200448 3.504651 3.687542 9 H 2.773833 2.176224 1.094000 2.199083 3.286517 10 H 3.289484 3.286491 2.199080 1.094001 2.176238 11 H 3.338720 3.687543 3.504656 2.200447 1.094114 12 H 2.143596 3.434664 3.888578 3.338580 2.274294 13 C 2.479836 1.544810 2.477612 2.926618 2.535838 14 C 3.697796 3.533399 4.629535 4.629605 3.533525 15 C 2.869619 2.535851 2.926598 2.477628 1.544851 16 H 3.441697 2.182038 2.707612 3.317848 3.299881 17 H 4.648489 4.220635 5.167979 5.168113 4.220870 18 H 4.085227 4.224179 5.460898 5.460952 4.224281 19 H 3.873543 3.299802 3.317653 2.707475 2.182015 20 O 2.905116 2.455948 3.768006 4.210780 3.452459 21 O 3.387616 3.452449 4.210725 3.767993 2.456006 22 H 3.869573 3.291273 2.199859 1.097510 2.185028 23 H 3.442463 2.185040 1.097510 2.199868 3.291255 6 7 8 9 10 6 C 0.000000 7 H 2.143605 0.000000 8 H 3.338732 2.499157 0.000000 9 H 3.289551 3.369368 2.507404 0.000000 10 H 2.773810 4.162178 4.179173 2.338217 0.000000 11 H 2.180335 4.295948 4.780768 4.179211 2.507442 12 H 1.086194 2.553856 4.295953 4.162261 3.369356 13 C 2.869567 3.320102 2.177639 3.438156 3.932735 14 C 3.697840 4.287973 4.056177 5.557621 5.557702 15 C 2.479883 3.873635 3.492222 3.932735 3.438191 16 H 3.873556 4.251316 2.512746 3.696286 4.380255 17 H 4.648581 5.292359 4.672988 6.171760 6.171925 18 H 4.085264 4.454937 4.661770 6.301631 6.301694 19 H 3.441697 4.909884 4.196120 4.380071 3.696182 20 O 3.387481 3.415122 2.744537 4.602642 5.147017 21 O 2.905274 4.178666 4.287648 5.147014 4.602686 22 H 3.442443 4.913549 4.193065 2.925524 1.760077 23 H 3.869592 4.263646 2.533052 1.760076 2.925542 11 12 13 14 15 11 H 0.000000 12 H 2.499161 0.000000 13 C 3.492210 3.873580 0.000000 14 C 4.056372 4.288053 2.267526 0.000000 15 C 2.177667 3.320161 1.559038 2.267660 0.000000 16 H 4.196196 4.909883 1.100405 2.860143 2.212202 17 H 4.673369 5.292521 2.756485 1.105882 2.756688 18 H 4.661934 4.455006 3.183301 1.093563 3.183412 19 H 2.512754 4.251357 2.212226 2.860467 1.100416 20 O 4.287667 4.178493 1.425904 1.409910 2.360523 21 O 2.744612 3.415347 2.360390 1.410093 1.425814 22 H 2.533026 4.263627 3.301909 4.927902 2.694675 23 H 4.193043 4.913574 2.694669 4.927782 3.301838 16 17 18 19 20 16 H 0.000000 17 H 2.949261 0.000000 18 H 3.863053 1.804117 0.000000 19 H 2.362346 2.949748 3.863352 0.000000 20 O 2.075860 2.074201 2.048677 3.109997 0.000000 21 O 3.109709 2.074401 2.048912 2.075847 2.269785 22 H 3.399517 5.253206 5.865048 2.457270 4.652799 23 H 2.457434 5.252986 5.864951 3.399248 4.043147 21 22 23 21 O 0.000000 22 H 4.043080 0.000000 23 H 4.652644 2.335485 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.781577 -0.668800 1.470934 2 6 0 0.760810 -1.296976 0.096619 3 6 0 1.994318 -0.778173 -0.698633 4 6 0 1.994407 0.778194 -0.698427 5 6 0 0.760931 1.296935 0.096906 6 6 0 0.781619 0.668475 1.471077 7 1 0 0.779393 -1.277194 2.370749 8 1 0 0.749186 -2.390407 0.133422 9 1 0 2.907110 -1.169214 -0.239577 10 1 0 2.907240 1.169003 -0.239253 11 1 0 0.749399 2.390361 0.133943 12 1 0 0.779477 1.276662 2.371033 13 6 0 -0.482983 -0.779403 -0.659381 14 6 0 -2.522763 -0.000023 -0.048199 15 6 0 -0.482911 0.779635 -0.659282 16 1 0 -0.495324 -1.180978 -1.683820 17 1 0 -3.106586 -0.000101 -0.987415 18 1 0 -3.194734 -0.000081 0.814548 19 1 0 -0.495002 1.181368 -1.683674 20 8 0 -1.688396 -1.134823 0.014310 21 8 0 -1.688333 1.134961 0.014251 22 1 0 1.961901 1.167885 -1.723909 23 1 0 1.961741 -1.167601 -1.724213 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0741596 1.1388283 1.0330834 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14929 -19.14928 -10.27386 -10.23678 -10.23660 Alpha occ. eigenvalues -- -10.19213 -10.19210 -10.18772 -10.18754 -10.17691 Alpha occ. eigenvalues -- -10.17605 -1.08344 -0.99064 -0.86197 -0.75053 Alpha occ. eigenvalues -- -0.74654 -0.74038 -0.63829 -0.61123 -0.59941 Alpha occ. eigenvalues -- -0.58835 -0.52834 -0.49621 -0.49193 -0.47956 Alpha occ. eigenvalues -- -0.45605 -0.45121 -0.44797 -0.40728 -0.39594 Alpha occ. eigenvalues -- -0.38160 -0.37827 -0.37471 -0.34714 -0.33735 Alpha occ. eigenvalues -- -0.32945 -0.30537 -0.30043 -0.26004 -0.25476 Alpha occ. eigenvalues -- -0.24145 Alpha virt. eigenvalues -- 0.02411 0.07783 0.09873 0.11962 0.12630 Alpha virt. eigenvalues -- 0.13283 0.14138 0.15087 0.15855 0.16284 Alpha virt. eigenvalues -- 0.17010 0.17516 0.18974 0.19797 0.20795 Alpha virt. eigenvalues -- 0.22040 0.22891 0.23143 0.24102 0.24248 Alpha virt. eigenvalues -- 0.24953 0.29219 0.30584 0.34750 0.40578 Alpha virt. eigenvalues -- 0.42385 0.48492 0.50569 0.53165 0.53640 Alpha virt. eigenvalues -- 0.54605 0.56145 0.57802 0.59400 0.59562 Alpha virt. eigenvalues -- 0.60912 0.61027 0.62897 0.64076 0.65057 Alpha virt. eigenvalues -- 0.68590 0.69016 0.70842 0.73156 0.74720 Alpha virt. eigenvalues -- 0.76213 0.79439 0.82037 0.82640 0.84575 Alpha virt. eigenvalues -- 0.84683 0.85574 0.85896 0.86015 0.87734 Alpha virt. eigenvalues -- 0.89276 0.89300 0.89463 0.90883 0.92336 Alpha virt. eigenvalues -- 0.94985 0.95222 0.96338 0.99239 1.00266 Alpha virt. eigenvalues -- 1.08610 1.08930 1.11186 1.16373 1.18061 Alpha virt. eigenvalues -- 1.19856 1.21488 1.27349 1.28378 1.30729 Alpha virt. eigenvalues -- 1.38212 1.41392 1.45378 1.45922 1.51016 Alpha virt. eigenvalues -- 1.57824 1.61669 1.61875 1.67717 1.71244 Alpha virt. eigenvalues -- 1.72733 1.73036 1.73772 1.76288 1.76919 Alpha virt. eigenvalues -- 1.77839 1.83357 1.85402 1.86669 1.87667 Alpha virt. eigenvalues -- 1.93554 1.93917 1.96195 1.99690 2.01743 Alpha virt. eigenvalues -- 2.02120 2.03600 2.07576 2.09277 2.10002 Alpha virt. eigenvalues -- 2.12665 2.13809 2.15750 2.18198 2.23587 Alpha virt. eigenvalues -- 2.26276 2.28869 2.32543 2.33644 2.37686 Alpha virt. eigenvalues -- 2.40244 2.42131 2.43701 2.44391 2.47724 Alpha virt. eigenvalues -- 2.48300 2.55466 2.59892 2.60136 2.67137 Alpha virt. eigenvalues -- 2.68071 2.69271 2.70075 2.70396 2.74396 Alpha virt. eigenvalues -- 2.83905 2.85979 2.86787 2.91496 2.96357 Alpha virt. eigenvalues -- 2.97716 3.16155 4.01836 4.18142 4.19579 Alpha virt. eigenvalues -- 4.26010 4.29706 4.35223 4.44107 4.56620 Alpha virt. eigenvalues -- 4.57354 4.71791 4.98088 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.918821 0.361621 -0.029375 -0.028916 -0.044983 0.675253 2 C 0.361621 5.048631 0.341660 -0.042431 0.000617 -0.044985 3 C -0.029375 0.341660 5.099191 0.351529 -0.042434 -0.028914 4 C -0.028916 -0.042431 0.351529 5.099196 0.341641 -0.029373 5 C -0.044983 0.000617 -0.042434 0.341641 5.048740 0.361604 6 C 0.675253 -0.044985 -0.028914 -0.029373 0.361604 4.918816 7 H 0.367410 -0.043275 0.003093 -0.000085 0.005448 -0.046094 8 H -0.036500 0.368938 -0.036606 0.005217 0.000242 0.006043 9 H -0.004160 -0.027260 0.369353 -0.029982 0.001406 0.002080 10 H 0.002080 0.001406 -0.029983 0.369354 -0.027259 -0.004161 11 H 0.006044 0.000242 0.005217 -0.036607 0.368938 -0.036501 12 H -0.046096 0.005448 -0.000085 0.003093 -0.043274 0.367410 13 C -0.032280 0.354160 -0.037011 -0.019151 -0.028574 -0.029963 14 C 0.002148 0.004090 -0.000090 -0.000090 0.004088 0.002148 15 C -0.029963 -0.028577 -0.019149 -0.037003 0.354137 -0.032269 16 H 0.006439 -0.062306 0.000133 0.000515 0.003329 0.000944 17 H 0.000135 -0.000564 0.000031 0.000031 -0.000564 0.000135 18 H 0.000053 0.000014 0.000000 0.000000 0.000014 0.000054 19 H 0.000944 0.003329 0.000515 0.000136 -0.062335 0.006440 20 O 0.005976 -0.047736 0.002616 0.000239 0.001002 -0.000791 21 O -0.000791 0.001005 0.000239 0.002616 -0.047741 0.005979 22 H 0.001029 0.000870 -0.032676 0.358943 -0.035974 0.005196 23 H 0.005196 -0.035972 0.358944 -0.032676 0.000869 0.001029 7 8 9 10 11 12 1 C 0.367410 -0.036500 -0.004160 0.002080 0.006044 -0.046096 2 C -0.043275 0.368938 -0.027260 0.001406 0.000242 0.005448 3 C 0.003093 -0.036606 0.369353 -0.029983 0.005217 -0.000085 4 C -0.000085 0.005217 -0.029982 0.369354 -0.036607 0.003093 5 C 0.005448 0.000242 0.001406 -0.027259 0.368938 -0.043274 6 C -0.046094 0.006043 0.002080 -0.004161 -0.036501 0.367410 7 H 0.594044 -0.005582 0.000479 -0.000011 -0.000137 -0.006829 8 H -0.005582 0.607108 -0.002606 -0.000134 0.000002 -0.000137 9 H 0.000479 -0.002606 0.581326 -0.009781 -0.000134 -0.000011 10 H -0.000011 -0.000134 -0.009781 0.581326 -0.002605 0.000479 11 H -0.000137 0.000002 -0.000134 -0.002605 0.607110 -0.005582 12 H -0.006829 -0.000137 -0.000011 0.000479 -0.005582 0.594046 13 C 0.002242 -0.036892 0.004209 0.000306 0.005394 0.000135 14 C 0.000030 -0.000329 0.000002 0.000002 -0.000329 0.000030 15 C 0.000135 0.005393 0.000306 0.004208 -0.036893 0.002242 16 H -0.000175 -0.004391 -0.000186 0.000016 -0.000213 0.000019 17 H -0.000001 -0.000015 0.000000 0.000000 -0.000015 -0.000001 18 H 0.000005 0.000015 0.000000 0.000000 0.000015 0.000005 19 H 0.000019 -0.000213 0.000016 -0.000186 -0.004390 -0.000175 20 O 0.000145 0.000015 -0.000055 0.000001 -0.000083 -0.000023 21 O -0.000023 -0.000083 0.000001 -0.000055 0.000015 0.000145 22 H 0.000018 -0.000161 0.004277 -0.036591 -0.001947 -0.000172 23 H -0.000172 -0.001947 -0.036591 0.004277 -0.000161 0.000018 13 14 15 16 17 18 1 C -0.032280 0.002148 -0.029963 0.006439 0.000135 0.000053 2 C 0.354160 0.004090 -0.028577 -0.062306 -0.000564 0.000014 3 C -0.037011 -0.000090 -0.019149 0.000133 0.000031 0.000000 4 C -0.019151 -0.000090 -0.037003 0.000515 0.000031 0.000000 5 C -0.028574 0.004088 0.354137 0.003329 -0.000564 0.000014 6 C -0.029963 0.002148 -0.032269 0.000944 0.000135 0.000054 7 H 0.002242 0.000030 0.000135 -0.000175 -0.000001 0.000005 8 H -0.036892 -0.000329 0.005393 -0.004391 -0.000015 0.000015 9 H 0.004209 0.000002 0.000306 -0.000186 0.000000 0.000000 10 H 0.000306 0.000002 0.004208 0.000016 0.000000 0.000000 11 H 0.005394 -0.000329 -0.036893 -0.000213 -0.000015 0.000015 12 H 0.000135 0.000030 0.002242 0.000019 -0.000001 0.000005 13 C 4.925226 -0.062945 0.316768 0.357055 -0.007056 0.006711 14 C -0.062945 4.651590 -0.062930 0.004377 0.360501 0.372049 15 C 0.316768 -0.062930 4.925065 -0.047328 -0.007049 0.006705 16 H 0.357055 0.004377 -0.047328 0.655873 0.004654 -0.000490 17 H -0.007056 0.360501 -0.007049 0.004654 0.695018 -0.063905 18 H 0.006711 0.372049 0.006705 -0.000490 -0.063905 0.588241 19 H -0.047326 0.004374 0.357066 -0.004005 0.004650 -0.000490 20 O 0.236490 0.262658 -0.039994 -0.043718 -0.050330 -0.030145 21 O -0.040013 0.262633 0.236512 0.001286 -0.050315 -0.030129 22 H 0.001361 -0.000003 -0.005084 -0.000374 0.000002 0.000000 23 H -0.005083 -0.000003 0.001361 0.006639 0.000002 0.000000 19 20 21 22 23 1 C 0.000944 0.005976 -0.000791 0.001029 0.005196 2 C 0.003329 -0.047736 0.001005 0.000870 -0.035972 3 C 0.000515 0.002616 0.000239 -0.032676 0.358944 4 C 0.000136 0.000239 0.002616 0.358943 -0.032676 5 C -0.062335 0.001002 -0.047741 -0.035974 0.000869 6 C 0.006440 -0.000791 0.005979 0.005196 0.001029 7 H 0.000019 0.000145 -0.000023 0.000018 -0.000172 8 H -0.000213 0.000015 -0.000083 -0.000161 -0.001947 9 H 0.000016 -0.000055 0.000001 0.004277 -0.036591 10 H -0.000186 0.000001 -0.000055 -0.036591 0.004277 11 H -0.004390 -0.000083 0.000015 -0.001947 -0.000161 12 H -0.000175 -0.000023 0.000145 -0.000172 0.000018 13 C -0.047326 0.236490 -0.040013 0.001361 -0.005083 14 C 0.004374 0.262658 0.262633 -0.000003 -0.000003 15 C 0.357066 -0.039994 0.236512 -0.005084 0.001361 16 H -0.004005 -0.043718 0.001286 -0.000374 0.006639 17 H 0.004650 -0.050330 -0.050315 0.000002 0.000002 18 H -0.000490 -0.030145 -0.030129 0.000000 0.000000 19 H 0.655909 0.001286 -0.043718 0.006641 -0.000374 20 O 0.001286 8.256992 -0.057197 0.000000 0.000059 21 O -0.043718 -0.057197 8.257048 0.000059 0.000000 22 H 0.006641 0.000000 0.000059 0.608899 -0.008561 23 H -0.000374 0.000059 0.000000 -0.008561 0.608898 Mulliken charges: 1 1 C -0.100085 2 C -0.158922 3 C -0.276197 4 C -0.276195 5 C -0.158938 6 C -0.100080 7 H 0.129317 8 H 0.132622 9 H 0.147310 10 H 0.147310 11 H 0.132620 12 H 0.129317 13 C 0.136238 14 C 0.195996 15 C 0.136340 16 H 0.121905 17 H 0.114656 18 H 0.151281 19 H 0.121887 20 O -0.497406 21 O -0.497471 22 H 0.134249 23 H 0.134249 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.029232 2 C -0.026301 3 C 0.005363 4 C 0.005364 5 C -0.026318 6 C 0.029236 13 C 0.258142 14 C 0.461933 15 C 0.258226 20 O -0.497406 21 O -0.497471 Electronic spatial extent (au): = 1362.5469 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1173 Y= -0.0005 Z= -0.9115 Tot= 1.4419 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.8120 YY= -66.6507 ZZ= -62.5964 XY= 0.0012 XZ= 0.5209 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5410 YY= -2.2977 ZZ= 1.7566 XY= 0.0012 XZ= 0.5209 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -27.3175 YYY= -0.0020 ZZZ= 2.3348 XYY= 6.7545 XXY= -0.0027 XXZ= 0.4641 XZZ= -5.8388 YZZ= 0.0000 YYZ= 1.5073 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -921.8148 YYYY= -444.6306 ZZZZ= -344.8641 XXXY= 0.0068 XXXZ= -8.5132 YYYX= 0.0022 YYYZ= -0.0013 ZZZX= 1.2213 ZZZY= 0.0006 XXYY= -254.8497 XXZZ= -224.1501 YYZZ= -128.5045 XXYZ= 0.0012 YYXZ= 3.2910 ZZXY= 0.0018 N-N= 6.735970403654D+02 E-N=-2.512496942326D+03 KE= 4.960242654850D+02 1|1| IMPERIAL COLLEGE-CHWS-282|FOpt|RB3LYP|6-31G(d)|C9H12O2|AF2115|15- Dec-2017|0||# opt freq b3lyp/6-31g(d) geom=connectivity gfprint integr al=grid=ultrafine||Title Card Required||0,1|C,0.5995475371,-0.66944743 47,1.4898063291|C,0.6951324849,-1.2976210729,0.1186608788|C,1.99092465 2,-0.7779544076,-0.5698104213|C,1.9899205024,0.7784118934,-0.569670175 5|C,0.6934357074,1.2962893913,0.118835879|C,0.5986522091,0.6678269398, 1.4898896184|H,0.5219440544,-1.2778538337,2.3862631683|H,0.6812034819, -2.391060816,0.1544045998|H,2.8620432048,-1.1683689298,-0.0354281362|H ,2.8605296068,1.1698480417,-0.035203437|H,0.6780673198,2.389706608,0.1 547178523|H,0.520238849,1.276001996,2.3864343439|C,-0.4808670301,-0.78 09011443,-0.7395144429|C,-2.5654430864,-0.002941667,-0.3024815978|C,-0 .4818815606,0.7781363379,-0.7394822291|H,-0.4065344123,-1.1824727551,- 1.7613291645|H,-3.06801998,-0.0034134399,-1.2875658472|H,-3.3077458541 ,-0.0034752857,0.5005535095|H,-0.4078590971,1.1798725716,-1.7612672015 |O,-1.7385307007,-1.1371645914,-0.1698116247|O,-1.7400323381,1.1326195 934,-0.1699709234|H,2.0437005069,1.1680918224,-1.5942605364|H,2.045181 403,-1.1673928173,-1.5944678817||Version=EM64W-G09RevD.01|State=1-A|HF =-500.5872805|RMSD=4.600e-009|RMSF=6.483e-005|Dipole=0.4682409,0.00012 55,-0.3202714|Quadrupole=0.3436123,-1.7082639,1.3646516,0.0023424,0.30 58686,0.0005847|PG=C01 [X(C9H12O2)]||@ THE DEATH-KNELL OF THE ATOM SO THE ATOMS IN TURN, WE NOW CLEARLY DISCERN, FLY TO BITS WITH THE UTMOST FACILITY; THEY WEND ON THEIR WAY, AND, IN SPLITTING, DISPLAY AN ABSOLUTE LACK OF STABILITY. SIR WM. RAMSAY, 1905 Job cpu time: 0 days 0 hours 5 minutes 36.0 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 15 13:14:35 2017. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,24=100,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 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; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Temp\EndoStep2DFT.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.5995475371,-0.6694474347,1.4898063291 C,0,0.6951324849,-1.2976210729,0.1186608788 C,0,1.990924652,-0.7779544076,-0.5698104213 C,0,1.9899205024,0.7784118934,-0.5696701755 C,0,0.6934357074,1.2962893913,0.118835879 C,0,0.5986522091,0.6678269398,1.4898896184 H,0,0.5219440544,-1.2778538337,2.3862631683 H,0,0.6812034819,-2.391060816,0.1544045998 H,0,2.8620432048,-1.1683689298,-0.0354281362 H,0,2.8605296068,1.1698480417,-0.035203437 H,0,0.6780673198,2.389706608,0.1547178523 H,0,0.520238849,1.276001996,2.3864343439 C,0,-0.4808670301,-0.7809011443,-0.7395144429 C,0,-2.5654430864,-0.002941667,-0.3024815978 C,0,-0.4818815606,0.7781363379,-0.7394822291 H,0,-0.4065344123,-1.1824727551,-1.7613291645 H,0,-3.06801998,-0.0034134399,-1.2875658472 H,0,-3.3077458541,-0.0034752857,0.5005535095 H,0,-0.4078590971,1.1798725716,-1.7612672015 O,0,-1.7385307007,-1.1371645914,-0.1698116247 O,0,-1.7400323381,1.1326195934,-0.1699709234 H,0,2.0437005069,1.1680918224,-1.5942605364 H,0,2.045181403,-1.1673928173,-1.5944678817 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5112 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3373 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0862 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.5566 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0941 calculate D2E/DX2 analytically ! ! R6 R(2,13) 1.5448 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5564 calculate D2E/DX2 analytically ! ! R8 R(3,9) 1.094 calculate D2E/DX2 analytically ! ! R9 R(3,23) 1.0975 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.5566 calculate D2E/DX2 analytically ! ! R11 R(4,10) 1.094 calculate D2E/DX2 analytically ! ! R12 R(4,22) 1.0975 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.5112 calculate D2E/DX2 analytically ! ! R14 R(5,11) 1.0941 calculate D2E/DX2 analytically ! ! R15 R(5,15) 1.5449 calculate D2E/DX2 analytically ! ! R16 R(6,12) 1.0862 calculate D2E/DX2 analytically ! ! R17 R(13,15) 1.559 calculate D2E/DX2 analytically ! ! R18 R(13,16) 1.1004 calculate D2E/DX2 analytically ! ! R19 R(13,20) 1.4259 calculate D2E/DX2 analytically ! ! R20 R(14,17) 1.1059 calculate D2E/DX2 analytically ! ! R21 R(14,18) 1.0936 calculate D2E/DX2 analytically ! ! R22 R(14,20) 1.4099 calculate D2E/DX2 analytically ! ! R23 R(14,21) 1.4101 calculate D2E/DX2 analytically ! ! R24 R(15,19) 1.1004 calculate D2E/DX2 analytically ! ! R25 R(15,21) 1.4258 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 114.568 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 121.3665 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 124.0577 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 108.3711 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 112.642 calculate D2E/DX2 analytically ! ! A6 A(1,2,13) 108.4721 calculate D2E/DX2 analytically ! ! A7 A(3,2,8) 111.0192 calculate D2E/DX2 analytically ! ! A8 A(3,2,13) 106.0414 calculate D2E/DX2 analytically ! ! A9 A(8,2,13) 110.0438 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 109.4669 calculate D2E/DX2 analytically ! ! A11 A(2,3,9) 109.1269 calculate D2E/DX2 analytically ! ! A12 A(2,3,23) 109.61 calculate D2E/DX2 analytically ! ! A13 A(4,3,9) 110.9368 calculate D2E/DX2 analytically ! ! A14 A(4,3,23) 110.7906 calculate D2E/DX2 analytically ! ! A15 A(9,3,23) 106.8608 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 109.4672 calculate D2E/DX2 analytically ! ! A17 A(3,4,10) 110.9365 calculate D2E/DX2 analytically ! ! A18 A(3,4,22) 110.7899 calculate D2E/DX2 analytically ! ! A19 A(5,4,10) 109.1282 calculate D2E/DX2 analytically ! ! A20 A(5,4,22) 109.6093 calculate D2E/DX2 analytically ! ! A21 A(10,4,22) 106.8608 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 108.3709 calculate D2E/DX2 analytically ! ! A23 A(4,5,11) 111.0194 calculate D2E/DX2 analytically ! ! A24 A(4,5,15) 106.0407 calculate D2E/DX2 analytically ! ! A25 A(6,5,11) 112.6418 calculate D2E/DX2 analytically ! ! A26 A(6,5,15) 108.4737 calculate D2E/DX2 analytically ! ! A27 A(11,5,15) 110.0431 calculate D2E/DX2 analytically ! ! A28 A(1,6,5) 114.5678 calculate D2E/DX2 analytically ! ! A29 A(1,6,12) 124.0567 calculate D2E/DX2 analytically ! ! A30 A(5,6,12) 121.3677 calculate D2E/DX2 analytically ! ! A31 A(2,13,15) 109.5708 calculate D2E/DX2 analytically ! ! A32 A(2,13,16) 110.0206 calculate D2E/DX2 analytically ! ! A33 A(2,13,20) 111.4639 calculate D2E/DX2 analytically ! ! A34 A(15,13,16) 111.4072 calculate D2E/DX2 analytically ! ! A35 A(15,13,20) 104.4342 calculate D2E/DX2 analytically ! ! A36 A(16,13,20) 109.8406 calculate D2E/DX2 analytically ! ! A37 A(17,14,18) 110.2205 calculate D2E/DX2 analytically ! ! A38 A(17,14,20) 110.4883 calculate D2E/DX2 analytically ! ! A39 A(17,14,21) 110.4918 calculate D2E/DX2 analytically ! ! A40 A(18,14,20) 109.1851 calculate D2E/DX2 analytically ! ! A41 A(18,14,21) 109.1913 calculate D2E/DX2 analytically ! ! A42 A(20,14,21) 107.1988 calculate D2E/DX2 analytically ! ! A43 A(5,15,13) 109.5679 calculate D2E/DX2 analytically ! ! A44 A(5,15,19) 110.0154 calculate D2E/DX2 analytically ! ! A45 A(5,15,21) 111.4706 calculate D2E/DX2 analytically ! ! A46 A(13,15,19) 111.4084 calculate D2E/DX2 analytically ! ! A47 A(13,15,21) 104.4302 calculate D2E/DX2 analytically ! ! A48 A(19,15,21) 109.8452 calculate D2E/DX2 analytically ! ! A49 A(13,20,14) 106.1831 calculate D2E/DX2 analytically ! ! A50 A(14,21,15) 106.1872 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 57.4575 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -179.3108 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,13) -57.2463 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) -123.5156 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,8) -0.2838 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,13) 121.7807 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -0.0017 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,12) 178.9975 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,5) -178.9988 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,12) 0.0004 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) -54.4034 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,9) 67.1798 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,23) -176.1114 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,4) -178.6093 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,9) -57.0261 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,23) 59.6828 calculate D2E/DX2 analytically ! ! D17 D(13,2,3,4) 61.8838 calculate D2E/DX2 analytically ! ! D18 D(13,2,3,9) -176.533 calculate D2E/DX2 analytically ! ! D19 D(13,2,3,23) -59.8241 calculate D2E/DX2 analytically ! ! D20 D(1,2,13,15) 54.2711 calculate D2E/DX2 analytically ! ! D21 D(1,2,13,16) 177.0792 calculate D2E/DX2 analytically ! ! D22 D(1,2,13,20) -60.8193 calculate D2E/DX2 analytically ! ! D23 D(3,2,13,15) -61.9479 calculate D2E/DX2 analytically ! ! D24 D(3,2,13,16) 60.8602 calculate D2E/DX2 analytically ! ! D25 D(3,2,13,20) -177.0383 calculate D2E/DX2 analytically ! ! D26 D(8,2,13,15) 177.908 calculate D2E/DX2 analytically ! ! D27 D(8,2,13,16) -59.2838 calculate D2E/DX2 analytically ! ! D28 D(8,2,13,20) 62.8177 calculate D2E/DX2 analytically ! ! D29 D(2,3,4,5) -0.0025 calculate D2E/DX2 analytically ! ! D30 D(2,3,4,10) 120.4856 calculate D2E/DX2 analytically ! ! D31 D(2,3,4,22) -120.9963 calculate D2E/DX2 analytically ! ! D32 D(9,3,4,5) -120.4888 calculate D2E/DX2 analytically ! ! D33 D(9,3,4,10) -0.0008 calculate D2E/DX2 analytically ! ! D34 D(9,3,4,22) 118.5173 calculate D2E/DX2 analytically ! ! D35 D(23,3,4,5) 120.9925 calculate D2E/DX2 analytically ! ! D36 D(23,3,4,10) -118.5195 calculate D2E/DX2 analytically ! ! D37 D(23,3,4,22) -0.0014 calculate D2E/DX2 analytically ! ! D38 D(3,4,5,6) 54.4072 calculate D2E/DX2 analytically ! ! D39 D(3,4,5,11) 178.6128 calculate D2E/DX2 analytically ! ! D40 D(3,4,5,15) -61.8814 calculate D2E/DX2 analytically ! ! D41 D(10,4,5,6) -67.1766 calculate D2E/DX2 analytically ! ! D42 D(10,4,5,11) 57.0291 calculate D2E/DX2 analytically ! ! D43 D(10,4,5,15) 176.5348 calculate D2E/DX2 analytically ! ! D44 D(22,4,5,6) 176.1141 calculate D2E/DX2 analytically ! ! D45 D(22,4,5,11) -59.6803 calculate D2E/DX2 analytically ! ! D46 D(22,4,5,15) 59.8254 calculate D2E/DX2 analytically ! ! D47 D(4,5,6,1) -57.456 calculate D2E/DX2 analytically ! ! D48 D(4,5,6,12) 123.5151 calculate D2E/DX2 analytically ! ! D49 D(11,5,6,1) 179.3123 calculate D2E/DX2 analytically ! ! D50 D(11,5,6,12) 0.2833 calculate D2E/DX2 analytically ! ! D51 D(15,5,6,1) 57.2476 calculate D2E/DX2 analytically ! ! D52 D(15,5,6,12) -121.7813 calculate D2E/DX2 analytically ! ! D53 D(4,5,15,13) 61.9532 calculate D2E/DX2 analytically ! ! D54 D(4,5,15,19) -60.851 calculate D2E/DX2 analytically ! ! D55 D(4,5,15,21) 177.0407 calculate D2E/DX2 analytically ! ! D56 D(6,5,15,13) -54.266 calculate D2E/DX2 analytically ! ! D57 D(6,5,15,19) -177.0703 calculate D2E/DX2 analytically ! ! D58 D(6,5,15,21) 60.8215 calculate D2E/DX2 analytically ! ! D59 D(11,5,15,13) -177.9033 calculate D2E/DX2 analytically ! ! D60 D(11,5,15,19) 59.2924 calculate D2E/DX2 analytically ! ! D61 D(11,5,15,21) -62.8158 calculate D2E/DX2 analytically ! ! D62 D(2,13,15,5) -0.0041 calculate D2E/DX2 analytically ! ! D63 D(2,13,15,19) 121.9699 calculate D2E/DX2 analytically ! ! D64 D(2,13,15,21) -119.5142 calculate D2E/DX2 analytically ! ! D65 D(16,13,15,5) -121.9858 calculate D2E/DX2 analytically ! ! D66 D(16,13,15,19) -0.0119 calculate D2E/DX2 analytically ! ! D67 D(16,13,15,21) 118.5041 calculate D2E/DX2 analytically ! ! D68 D(20,13,15,5) 119.5019 calculate D2E/DX2 analytically ! ! D69 D(20,13,15,19) -118.5242 calculate D2E/DX2 analytically ! ! D70 D(20,13,15,21) -0.0082 calculate D2E/DX2 analytically ! ! D71 D(2,13,20,14) 138.1583 calculate D2E/DX2 analytically ! ! D72 D(15,13,20,14) 19.9377 calculate D2E/DX2 analytically ! ! D73 D(16,13,20,14) -99.6364 calculate D2E/DX2 analytically ! ! D74 D(17,14,20,13) 86.6542 calculate D2E/DX2 analytically ! ! D75 D(18,14,20,13) -151.9678 calculate D2E/DX2 analytically ! ! D76 D(21,14,20,13) -33.8008 calculate D2E/DX2 analytically ! ! D77 D(17,14,21,15) -86.6557 calculate D2E/DX2 analytically ! ! D78 D(18,14,21,15) 151.9601 calculate D2E/DX2 analytically ! ! D79 D(20,14,21,15) 33.7971 calculate D2E/DX2 analytically ! ! D80 D(5,15,21,14) -138.1401 calculate D2E/DX2 analytically ! ! D81 D(13,15,21,14) -19.922 calculate D2E/DX2 analytically ! ! D82 D(19,15,21,14) 99.6535 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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.599548 -0.669447 1.489806 2 6 0 0.695132 -1.297621 0.118661 3 6 0 1.990925 -0.777954 -0.569810 4 6 0 1.989921 0.778412 -0.569670 5 6 0 0.693436 1.296289 0.118836 6 6 0 0.598652 0.667827 1.489890 7 1 0 0.521944 -1.277854 2.386263 8 1 0 0.681203 -2.391061 0.154405 9 1 0 2.862043 -1.168369 -0.035428 10 1 0 2.860530 1.169848 -0.035203 11 1 0 0.678067 2.389707 0.154718 12 1 0 0.520239 1.276002 2.386434 13 6 0 -0.480867 -0.780901 -0.739514 14 6 0 -2.565443 -0.002942 -0.302482 15 6 0 -0.481882 0.778136 -0.739482 16 1 0 -0.406534 -1.182473 -1.761329 17 1 0 -3.068020 -0.003413 -1.287566 18 1 0 -3.307746 -0.003475 0.500554 19 1 0 -0.407859 1.179873 -1.761267 20 8 0 -1.738531 -1.137165 -0.169812 21 8 0 -1.740032 1.132620 -0.169971 22 1 0 2.043701 1.168092 -1.594261 23 1 0 2.045181 -1.167393 -1.594468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511218 0.000000 3 C 2.487916 1.556639 0.000000 4 C 2.875913 2.541690 1.556367 0.000000 5 C 2.398436 2.593911 2.541692 1.556634 0.000000 6 C 1.337275 2.398450 2.875947 2.487899 1.511204 7 H 1.086193 2.274292 3.338589 3.888538 3.434654 8 H 2.180348 1.094112 2.200448 3.504651 3.687542 9 H 2.773833 2.176224 1.094000 2.199083 3.286517 10 H 3.289484 3.286491 2.199080 1.094001 2.176238 11 H 3.338720 3.687543 3.504656 2.200447 1.094114 12 H 2.143596 3.434664 3.888578 3.338580 2.274294 13 C 2.479836 1.544810 2.477612 2.926618 2.535838 14 C 3.697796 3.533399 4.629535 4.629605 3.533525 15 C 2.869619 2.535851 2.926598 2.477628 1.544851 16 H 3.441697 2.182038 2.707612 3.317848 3.299881 17 H 4.648489 4.220635 5.167979 5.168113 4.220870 18 H 4.085227 4.224179 5.460898 5.460952 4.224281 19 H 3.873543 3.299802 3.317653 2.707475 2.182015 20 O 2.905116 2.455948 3.768006 4.210780 3.452459 21 O 3.387616 3.452449 4.210725 3.767993 2.456006 22 H 3.869573 3.291273 2.199859 1.097510 2.185028 23 H 3.442463 2.185040 1.097510 2.199868 3.291255 6 7 8 9 10 6 C 0.000000 7 H 2.143605 0.000000 8 H 3.338732 2.499157 0.000000 9 H 3.289551 3.369368 2.507404 0.000000 10 H 2.773810 4.162178 4.179173 2.338217 0.000000 11 H 2.180335 4.295948 4.780768 4.179211 2.507442 12 H 1.086194 2.553856 4.295953 4.162261 3.369356 13 C 2.869567 3.320102 2.177639 3.438156 3.932735 14 C 3.697840 4.287973 4.056177 5.557621 5.557702 15 C 2.479883 3.873635 3.492222 3.932735 3.438191 16 H 3.873556 4.251316 2.512746 3.696286 4.380255 17 H 4.648581 5.292359 4.672988 6.171760 6.171925 18 H 4.085264 4.454937 4.661770 6.301631 6.301694 19 H 3.441697 4.909884 4.196120 4.380071 3.696182 20 O 3.387481 3.415122 2.744537 4.602642 5.147017 21 O 2.905274 4.178666 4.287648 5.147014 4.602686 22 H 3.442443 4.913549 4.193065 2.925524 1.760077 23 H 3.869592 4.263646 2.533052 1.760076 2.925542 11 12 13 14 15 11 H 0.000000 12 H 2.499161 0.000000 13 C 3.492210 3.873580 0.000000 14 C 4.056372 4.288053 2.267526 0.000000 15 C 2.177667 3.320161 1.559038 2.267660 0.000000 16 H 4.196196 4.909883 1.100405 2.860143 2.212202 17 H 4.673369 5.292521 2.756485 1.105882 2.756688 18 H 4.661934 4.455006 3.183301 1.093563 3.183412 19 H 2.512754 4.251357 2.212226 2.860467 1.100416 20 O 4.287667 4.178493 1.425904 1.409910 2.360523 21 O 2.744612 3.415347 2.360390 1.410093 1.425814 22 H 2.533026 4.263627 3.301909 4.927902 2.694675 23 H 4.193043 4.913574 2.694669 4.927782 3.301838 16 17 18 19 20 16 H 0.000000 17 H 2.949261 0.000000 18 H 3.863053 1.804117 0.000000 19 H 2.362346 2.949748 3.863352 0.000000 20 O 2.075860 2.074201 2.048677 3.109997 0.000000 21 O 3.109709 2.074401 2.048912 2.075847 2.269785 22 H 3.399517 5.253206 5.865048 2.457270 4.652799 23 H 2.457434 5.252986 5.864951 3.399248 4.043147 21 22 23 21 O 0.000000 22 H 4.043080 0.000000 23 H 4.652644 2.335485 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.781577 -0.668800 1.470934 2 6 0 0.760810 -1.296976 0.096619 3 6 0 1.994318 -0.778173 -0.698633 4 6 0 1.994407 0.778194 -0.698427 5 6 0 0.760931 1.296935 0.096906 6 6 0 0.781619 0.668475 1.471077 7 1 0 0.779393 -1.277194 2.370749 8 1 0 0.749186 -2.390407 0.133422 9 1 0 2.907110 -1.169214 -0.239577 10 1 0 2.907240 1.169003 -0.239253 11 1 0 0.749399 2.390361 0.133943 12 1 0 0.779477 1.276662 2.371033 13 6 0 -0.482983 -0.779403 -0.659381 14 6 0 -2.522763 -0.000023 -0.048199 15 6 0 -0.482911 0.779635 -0.659282 16 1 0 -0.495324 -1.180978 -1.683820 17 1 0 -3.106586 -0.000101 -0.987415 18 1 0 -3.194734 -0.000081 0.814548 19 1 0 -0.495002 1.181368 -1.683674 20 8 0 -1.688396 -1.134823 0.014310 21 8 0 -1.688333 1.134961 0.014251 22 1 0 1.961901 1.167885 -1.723909 23 1 0 1.961741 -1.167601 -1.724213 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0741596 1.1388283 1.0330834 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 1.476967116815 -1.263848774857 2.779662851516 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 1.476967116815 -1.263848774857 2.779662851516 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 1.476967116815 -1.263848774857 2.779662851516 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 1.476967116815 -1.263848774857 2.779662851516 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 1.437723096407 -2.450928519616 0.182583233251 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 1.437723096407 -2.450928519616 0.182583233251 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 1.437723096407 -2.450928519616 0.182583233251 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 1.437723096407 -2.450928519616 0.182583233251 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 3.768714596903 -1.470532947099 -1.320225594504 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 3.768714596903 -1.470532947099 -1.320225594504 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 3.768714596903 -1.470532947099 -1.320225594504 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 3.768714596903 -1.470532947099 -1.320225594504 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 3.768883440718 1.470573717662 -1.319836106924 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 3.768883440718 1.470573717662 -1.319836106924 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 3.768883440718 1.470573717662 -1.319836106924 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 3.768883440718 1.470573717662 -1.319836106924 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 1.437951426137 2.450852895405 0.183125462045 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 18 SP 3 bf 62 - 65 1.437951426137 2.450852895405 0.183125462045 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 19 SP 1 bf 66 - 69 1.437951426137 2.450852895405 0.183125462045 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 1.437951426137 2.450852895405 0.183125462045 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 1.477045002952 1.263234113289 2.779932618887 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C6 Shell 22 SP 3 bf 77 - 80 1.477045002952 1.263234113289 2.779932618887 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C6 Shell 23 SP 1 bf 81 - 84 1.477045002952 1.263234113289 2.779932618887 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 1.477045002952 1.263234113289 2.779932618887 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 1.472838916644 -2.413547690231 4.480066648383 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 26 S 1 bf 92 - 92 1.472838916644 -2.413547690231 4.480066648383 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 1.415757019233 -4.517214640033 0.252131693180 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 28 S 1 bf 94 - 94 1.415757019233 -4.517214640033 0.252131693180 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 5.493641199874 -2.209494325378 -0.452734186741 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 30 S 1 bf 96 - 96 5.493641199874 -2.209494325378 -0.452734186741 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 5.493887664754 2.209096286952 -0.452121877948 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 5.493887664754 2.209096286952 -0.452121877948 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 1.416159653977 4.517128397150 0.253114989295 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 1.416159653977 4.517128397150 0.253114989295 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 1.472998334872 2.412541464697 4.480603906931 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 1.472998334872 2.412541464697 4.480603906931 0.1612777588D+00 0.1000000000D+01 Atom C13 Shell 37 S 6 bf 103 - 103 -0.912705746865 -1.472857759498 -1.246049363639 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C13 Shell 38 SP 3 bf 104 - 107 -0.912705746865 -1.472857759498 -1.246049363639 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C13 Shell 39 SP 1 bf 108 - 111 -0.912705746865 -1.472857759498 -1.246049363639 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 40 D 1 bf 112 - 117 -0.912705746865 -1.472857759498 -1.246049363639 0.8000000000D+00 0.1000000000D+01 Atom C14 Shell 41 S 6 bf 118 - 118 -4.767330288537 -0.000043368605 -0.091083627412 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C14 Shell 42 SP 3 bf 119 - 122 -4.767330288537 -0.000043368605 -0.091083627412 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C14 Shell 43 SP 1 bf 123 - 126 -4.767330288537 -0.000043368605 -0.091083627412 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C14 Shell 44 D 1 bf 127 - 132 -4.767330288537 -0.000043368605 -0.091083627412 0.8000000000D+00 0.1000000000D+01 Atom C15 Shell 45 S 6 bf 133 - 133 -0.912570162065 1.473296728071 -1.245861706089 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C15 Shell 46 SP 3 bf 134 - 137 -0.912570162065 1.473296728071 -1.245861706089 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C15 Shell 47 SP 1 bf 138 - 141 -0.912570162065 1.473296728071 -1.245861706089 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 48 D 1 bf 142 - 147 -0.912570162065 1.473296728071 -1.245861706089 0.8000000000D+00 0.1000000000D+01 Atom H16 Shell 49 S 3 bf 148 - 148 -0.936026786011 -2.231724892674 -3.181958719747 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 50 S 1 bf 149 - 149 -0.936026786011 -2.231724892674 -3.181958719747 0.1612777588D+00 0.1000000000D+01 Atom H17 Shell 51 S 3 bf 150 - 150 -5.870596316918 -0.000191499496 -1.865943099607 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 52 S 1 bf 151 - 151 -5.870596316918 -0.000191499496 -1.865943099607 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 53 S 3 bf 152 - 152 -6.037172777296 -0.000152986298 1.539272699264 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 54 S 1 bf 153 - 153 -6.037172777296 -0.000152986298 1.539272699264 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 55 S 3 bf 154 - 154 -0.935418935127 2.232461459533 -3.181683470609 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 56 S 1 bf 155 - 155 -0.935418935127 2.232461459533 -3.181683470609 0.1612777588D+00 0.1000000000D+01 Atom O20 Shell 57 S 6 bf 156 - 156 -3.190605875655 -2.144505401117 0.027041248232 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O20 Shell 58 SP 3 bf 157 - 160 -3.190605875655 -2.144505401117 0.027041248232 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O20 Shell 59 SP 1 bf 161 - 164 -3.190605875655 -2.144505401117 0.027041248232 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O20 Shell 60 D 1 bf 165 - 170 -3.190605875655 -2.144505401117 0.027041248232 0.8000000000D+00 0.1000000000D+01 Atom O21 Shell 61 S 6 bf 171 - 171 -3.190487635671 2.144766035091 0.026930102393 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O21 Shell 62 SP 3 bf 172 - 175 -3.190487635671 2.144766035091 0.026930102393 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O21 Shell 63 SP 1 bf 176 - 179 -3.190487635671 2.144766035091 0.026930102393 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O21 Shell 64 D 1 bf 180 - 185 -3.190487635671 2.144766035091 0.026930102393 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 3.707455461634 2.206982029546 -3.257715753570 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 66 S 1 bf 187 - 187 3.707455461634 2.206982029546 -3.257715753570 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 3.707153760177 -2.206445184077 -3.258290236613 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 3.707153760177 -2.206445184077 -3.258290236613 0.1612777588D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 673.5970403654 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.62D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Temp\EndoStep2DFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.587280454 A.U. after 1 cycles NFock= 1 Conv=0.17D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 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. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 7.49D+01 5.14D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.43D+01 1.07D+00. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.32D-01 4.73D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 4.33D-04 2.59D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 6.98D-07 1.21D-04. 49 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 5.53D-10 3.09D-06. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 4.41D-13 9.11D-08. 1 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 3.85D-16 3.30D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 398 with 72 vectors. Isotropic polarizability for W= 0.000000 88.39 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14929 -19.14928 -10.27386 -10.23678 -10.23660 Alpha occ. eigenvalues -- -10.19213 -10.19210 -10.18772 -10.18754 -10.17691 Alpha occ. eigenvalues -- -10.17605 -1.08344 -0.99064 -0.86197 -0.75053 Alpha occ. eigenvalues -- -0.74654 -0.74038 -0.63829 -0.61123 -0.59941 Alpha occ. eigenvalues -- -0.58835 -0.52834 -0.49621 -0.49193 -0.47956 Alpha occ. eigenvalues -- -0.45605 -0.45121 -0.44797 -0.40728 -0.39594 Alpha occ. eigenvalues -- -0.38160 -0.37827 -0.37471 -0.34714 -0.33735 Alpha occ. eigenvalues -- -0.32945 -0.30537 -0.30043 -0.26004 -0.25476 Alpha occ. eigenvalues -- -0.24145 Alpha virt. eigenvalues -- 0.02411 0.07783 0.09873 0.11962 0.12630 Alpha virt. eigenvalues -- 0.13283 0.14138 0.15087 0.15855 0.16284 Alpha virt. eigenvalues -- 0.17010 0.17516 0.18974 0.19797 0.20795 Alpha virt. eigenvalues -- 0.22040 0.22891 0.23143 0.24102 0.24248 Alpha virt. eigenvalues -- 0.24953 0.29219 0.30584 0.34750 0.40578 Alpha virt. eigenvalues -- 0.42385 0.48492 0.50569 0.53165 0.53640 Alpha virt. eigenvalues -- 0.54605 0.56145 0.57802 0.59400 0.59562 Alpha virt. eigenvalues -- 0.60912 0.61027 0.62897 0.64076 0.65057 Alpha virt. eigenvalues -- 0.68590 0.69016 0.70842 0.73156 0.74720 Alpha virt. eigenvalues -- 0.76213 0.79439 0.82037 0.82640 0.84575 Alpha virt. eigenvalues -- 0.84683 0.85574 0.85896 0.86015 0.87734 Alpha virt. eigenvalues -- 0.89276 0.89300 0.89463 0.90883 0.92336 Alpha virt. eigenvalues -- 0.94985 0.95222 0.96338 0.99239 1.00266 Alpha virt. eigenvalues -- 1.08610 1.08930 1.11186 1.16373 1.18061 Alpha virt. eigenvalues -- 1.19856 1.21488 1.27349 1.28378 1.30729 Alpha virt. eigenvalues -- 1.38212 1.41392 1.45378 1.45922 1.51016 Alpha virt. eigenvalues -- 1.57824 1.61669 1.61875 1.67717 1.71244 Alpha virt. eigenvalues -- 1.72733 1.73036 1.73772 1.76288 1.76919 Alpha virt. eigenvalues -- 1.77839 1.83357 1.85402 1.86669 1.87667 Alpha virt. eigenvalues -- 1.93554 1.93917 1.96195 1.99690 2.01743 Alpha virt. eigenvalues -- 2.02120 2.03600 2.07576 2.09277 2.10002 Alpha virt. eigenvalues -- 2.12665 2.13809 2.15750 2.18198 2.23587 Alpha virt. eigenvalues -- 2.26276 2.28869 2.32543 2.33644 2.37686 Alpha virt. eigenvalues -- 2.40244 2.42131 2.43701 2.44391 2.47724 Alpha virt. eigenvalues -- 2.48300 2.55466 2.59892 2.60136 2.67137 Alpha virt. eigenvalues -- 2.68071 2.69271 2.70075 2.70396 2.74396 Alpha virt. eigenvalues -- 2.83905 2.85979 2.86787 2.91496 2.96357 Alpha virt. eigenvalues -- 2.97716 3.16155 4.01836 4.18142 4.19579 Alpha virt. eigenvalues -- 4.26010 4.29706 4.35223 4.44107 4.56620 Alpha virt. eigenvalues -- 4.57354 4.71791 4.98088 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.918821 0.361621 -0.029375 -0.028916 -0.044983 0.675253 2 C 0.361621 5.048632 0.341660 -0.042431 0.000617 -0.044985 3 C -0.029375 0.341660 5.099191 0.351529 -0.042434 -0.028914 4 C -0.028916 -0.042431 0.351529 5.099196 0.341641 -0.029373 5 C -0.044983 0.000617 -0.042434 0.341641 5.048740 0.361604 6 C 0.675253 -0.044985 -0.028914 -0.029373 0.361604 4.918815 7 H 0.367410 -0.043275 0.003093 -0.000085 0.005448 -0.046094 8 H -0.036500 0.368938 -0.036606 0.005217 0.000242 0.006043 9 H -0.004160 -0.027260 0.369353 -0.029982 0.001406 0.002080 10 H 0.002080 0.001406 -0.029983 0.369354 -0.027259 -0.004161 11 H 0.006044 0.000242 0.005217 -0.036607 0.368938 -0.036501 12 H -0.046096 0.005448 -0.000085 0.003093 -0.043274 0.367410 13 C -0.032280 0.354160 -0.037011 -0.019151 -0.028574 -0.029963 14 C 0.002148 0.004090 -0.000090 -0.000090 0.004088 0.002148 15 C -0.029963 -0.028577 -0.019149 -0.037003 0.354137 -0.032269 16 H 0.006439 -0.062306 0.000133 0.000515 0.003329 0.000944 17 H 0.000135 -0.000564 0.000031 0.000031 -0.000564 0.000135 18 H 0.000053 0.000014 0.000000 0.000000 0.000014 0.000054 19 H 0.000944 0.003329 0.000515 0.000136 -0.062335 0.006440 20 O 0.005976 -0.047736 0.002616 0.000239 0.001002 -0.000791 21 O -0.000791 0.001005 0.000239 0.002616 -0.047741 0.005979 22 H 0.001029 0.000870 -0.032676 0.358943 -0.035974 0.005196 23 H 0.005196 -0.035972 0.358944 -0.032676 0.000869 0.001029 7 8 9 10 11 12 1 C 0.367410 -0.036500 -0.004160 0.002080 0.006044 -0.046096 2 C -0.043275 0.368938 -0.027260 0.001406 0.000242 0.005448 3 C 0.003093 -0.036606 0.369353 -0.029983 0.005217 -0.000085 4 C -0.000085 0.005217 -0.029982 0.369354 -0.036607 0.003093 5 C 0.005448 0.000242 0.001406 -0.027259 0.368938 -0.043274 6 C -0.046094 0.006043 0.002080 -0.004161 -0.036501 0.367410 7 H 0.594044 -0.005582 0.000479 -0.000011 -0.000137 -0.006829 8 H -0.005582 0.607108 -0.002606 -0.000134 0.000002 -0.000137 9 H 0.000479 -0.002606 0.581326 -0.009781 -0.000134 -0.000011 10 H -0.000011 -0.000134 -0.009781 0.581326 -0.002605 0.000479 11 H -0.000137 0.000002 -0.000134 -0.002605 0.607110 -0.005582 12 H -0.006829 -0.000137 -0.000011 0.000479 -0.005582 0.594046 13 C 0.002242 -0.036892 0.004209 0.000306 0.005394 0.000135 14 C 0.000030 -0.000329 0.000002 0.000002 -0.000329 0.000030 15 C 0.000135 0.005393 0.000306 0.004208 -0.036893 0.002242 16 H -0.000175 -0.004391 -0.000186 0.000016 -0.000213 0.000019 17 H -0.000001 -0.000015 0.000000 0.000000 -0.000015 -0.000001 18 H 0.000005 0.000015 0.000000 0.000000 0.000015 0.000005 19 H 0.000019 -0.000213 0.000016 -0.000186 -0.004390 -0.000175 20 O 0.000145 0.000015 -0.000055 0.000001 -0.000083 -0.000023 21 O -0.000023 -0.000083 0.000001 -0.000055 0.000015 0.000145 22 H 0.000018 -0.000161 0.004277 -0.036591 -0.001947 -0.000172 23 H -0.000172 -0.001947 -0.036591 0.004277 -0.000161 0.000018 13 14 15 16 17 18 1 C -0.032280 0.002148 -0.029963 0.006439 0.000135 0.000053 2 C 0.354160 0.004090 -0.028577 -0.062306 -0.000564 0.000014 3 C -0.037011 -0.000090 -0.019149 0.000133 0.000031 0.000000 4 C -0.019151 -0.000090 -0.037003 0.000515 0.000031 0.000000 5 C -0.028574 0.004088 0.354137 0.003329 -0.000564 0.000014 6 C -0.029963 0.002148 -0.032269 0.000944 0.000135 0.000054 7 H 0.002242 0.000030 0.000135 -0.000175 -0.000001 0.000005 8 H -0.036892 -0.000329 0.005393 -0.004391 -0.000015 0.000015 9 H 0.004209 0.000002 0.000306 -0.000186 0.000000 0.000000 10 H 0.000306 0.000002 0.004208 0.000016 0.000000 0.000000 11 H 0.005394 -0.000329 -0.036893 -0.000213 -0.000015 0.000015 12 H 0.000135 0.000030 0.002242 0.000019 -0.000001 0.000005 13 C 4.925226 -0.062945 0.316768 0.357055 -0.007056 0.006711 14 C -0.062945 4.651590 -0.062930 0.004377 0.360501 0.372049 15 C 0.316768 -0.062930 4.925065 -0.047328 -0.007049 0.006705 16 H 0.357055 0.004377 -0.047328 0.655874 0.004654 -0.000490 17 H -0.007056 0.360501 -0.007049 0.004654 0.695018 -0.063905 18 H 0.006711 0.372049 0.006705 -0.000490 -0.063905 0.588241 19 H -0.047326 0.004374 0.357066 -0.004005 0.004650 -0.000490 20 O 0.236490 0.262658 -0.039994 -0.043718 -0.050330 -0.030145 21 O -0.040013 0.262633 0.236512 0.001286 -0.050315 -0.030129 22 H 0.001361 -0.000003 -0.005084 -0.000374 0.000002 0.000000 23 H -0.005083 -0.000003 0.001361 0.006639 0.000002 0.000000 19 20 21 22 23 1 C 0.000944 0.005976 -0.000791 0.001029 0.005196 2 C 0.003329 -0.047736 0.001005 0.000870 -0.035972 3 C 0.000515 0.002616 0.000239 -0.032676 0.358944 4 C 0.000136 0.000239 0.002616 0.358943 -0.032676 5 C -0.062335 0.001002 -0.047741 -0.035974 0.000869 6 C 0.006440 -0.000791 0.005979 0.005196 0.001029 7 H 0.000019 0.000145 -0.000023 0.000018 -0.000172 8 H -0.000213 0.000015 -0.000083 -0.000161 -0.001947 9 H 0.000016 -0.000055 0.000001 0.004277 -0.036591 10 H -0.000186 0.000001 -0.000055 -0.036591 0.004277 11 H -0.004390 -0.000083 0.000015 -0.001947 -0.000161 12 H -0.000175 -0.000023 0.000145 -0.000172 0.000018 13 C -0.047326 0.236490 -0.040013 0.001361 -0.005083 14 C 0.004374 0.262658 0.262633 -0.000003 -0.000003 15 C 0.357066 -0.039994 0.236512 -0.005084 0.001361 16 H -0.004005 -0.043718 0.001286 -0.000374 0.006639 17 H 0.004650 -0.050330 -0.050315 0.000002 0.000002 18 H -0.000490 -0.030145 -0.030129 0.000000 0.000000 19 H 0.655909 0.001286 -0.043718 0.006641 -0.000374 20 O 0.001286 8.256992 -0.057197 0.000000 0.000059 21 O -0.043718 -0.057197 8.257048 0.000059 0.000000 22 H 0.006641 0.000000 0.000059 0.608899 -0.008561 23 H -0.000374 0.000059 0.000000 -0.008561 0.608898 Mulliken charges: 1 1 C -0.100085 2 C -0.158923 3 C -0.276197 4 C -0.276194 5 C -0.158938 6 C -0.100080 7 H 0.129317 8 H 0.132622 9 H 0.147310 10 H 0.147310 11 H 0.132620 12 H 0.129316 13 C 0.136238 14 C 0.195996 15 C 0.136340 16 H 0.121905 17 H 0.114656 18 H 0.151281 19 H 0.121887 20 O -0.497406 21 O -0.497471 22 H 0.134249 23 H 0.134249 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.029232 2 C -0.026301 3 C 0.005363 4 C 0.005364 5 C -0.026318 6 C 0.029237 13 C 0.258142 14 C 0.461933 15 C 0.258226 20 O -0.497406 21 O -0.497471 APT charges: 1 1 C -0.025580 2 C 0.078651 3 C 0.091406 4 C 0.091404 5 C 0.078625 6 C -0.025586 7 H 0.008741 8 H -0.044158 9 H -0.038832 10 H -0.038832 11 H -0.044159 12 H 0.008741 13 C 0.412608 14 C 0.877094 15 C 0.412646 16 H -0.089120 17 H -0.129373 18 H -0.050316 19 H -0.089141 20 O -0.698678 21 O -0.698642 22 H -0.043750 23 H -0.043751 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.016839 2 C 0.034493 3 C 0.008823 4 C 0.008823 5 C 0.034465 6 C -0.016845 13 C 0.323488 14 C 0.697406 15 C 0.323506 20 O -0.698678 21 O -0.698642 Electronic spatial extent (au): = 1362.5469 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1173 Y= -0.0005 Z= -0.9115 Tot= 1.4419 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.8120 YY= -66.6507 ZZ= -62.5964 XY= 0.0012 XZ= 0.5209 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5410 YY= -2.2977 ZZ= 1.7566 XY= 0.0012 XZ= 0.5209 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -27.3175 YYY= -0.0019 ZZZ= 2.3348 XYY= 6.7545 XXY= -0.0026 XXZ= 0.4641 XZZ= -5.8388 YZZ= 0.0000 YYZ= 1.5073 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -921.8148 YYYY= -444.6306 ZZZZ= -344.8642 XXXY= 0.0068 XXXZ= -8.5132 YYYX= 0.0022 YYYZ= -0.0013 ZZZX= 1.2213 ZZZY= 0.0006 XXYY= -254.8497 XXZZ= -224.1501 YYZZ= -128.5045 XXYZ= 0.0012 YYXZ= 3.2910 ZZXY= 0.0018 N-N= 6.735970403654D+02 E-N=-2.512496941906D+03 KE= 4.960242657601D+02 Exact polarizability: 92.510 0.002 87.251 -1.978 0.000 85.420 Approx polarizability: 119.964 0.004 141.979 -3.785 0.001 126.171 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 --- -8.5241 -3.7449 -0.0012 -0.0012 -0.0007 3.0944 Low frequencies --- 112.2254 163.1256 226.0930 Diagonal vibrational polarizability: 10.3241180 7.2584997 5.1101738 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 -- 112.2253 163.1253 226.0929 Red. masses -- 4.6045 2.5352 1.9510 Frc consts -- 0.0342 0.0397 0.0588 IR Inten -- 1.4927 1.5881 0.9150 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.10 -0.03 0.13 0.00 0.04 -0.03 -0.07 -0.02 2 6 0.05 -0.03 -0.06 0.01 0.00 0.05 0.00 -0.01 -0.04 3 6 -0.03 0.07 -0.12 -0.05 0.00 -0.05 0.09 0.00 0.12 4 6 0.03 0.07 0.12 -0.05 0.00 -0.05 -0.09 0.00 -0.12 5 6 -0.05 -0.03 0.06 0.01 0.00 0.05 0.00 -0.01 0.04 6 6 -0.06 -0.10 0.03 0.13 0.00 0.04 0.03 -0.07 0.02 7 1 0.10 -0.15 -0.06 0.23 0.00 0.04 -0.05 -0.10 -0.04 8 1 0.10 -0.03 -0.12 0.02 0.00 0.05 -0.02 -0.02 -0.09 9 1 0.02 -0.04 -0.30 -0.01 0.00 -0.12 0.03 0.19 0.42 10 1 -0.02 -0.04 0.30 -0.01 0.00 -0.13 -0.03 0.19 -0.42 11 1 -0.10 -0.03 0.12 0.02 0.00 0.05 0.02 -0.02 0.09 12 1 -0.10 -0.15 0.06 0.23 0.00 0.04 0.05 -0.10 0.04 13 6 -0.03 -0.04 0.06 -0.01 0.00 0.08 0.01 0.04 -0.02 14 6 0.00 0.02 0.00 -0.04 0.00 -0.25 0.00 0.00 0.00 15 6 0.03 -0.04 -0.06 -0.01 0.00 0.08 -0.01 0.04 0.02 16 1 -0.20 -0.12 0.09 0.00 0.01 0.07 -0.05 0.06 -0.02 17 1 0.00 -0.23 0.00 0.30 0.00 -0.47 0.00 -0.07 0.00 18 1 0.00 0.19 0.00 -0.34 0.00 -0.49 0.00 0.01 0.00 19 1 0.20 -0.12 -0.09 0.00 -0.01 0.08 0.05 0.06 0.02 20 8 0.05 0.08 0.28 -0.04 0.01 0.03 0.04 0.04 0.06 21 8 -0.05 0.08 -0.28 -0.04 -0.01 0.03 -0.04 0.04 -0.06 22 1 0.16 0.23 0.18 -0.14 0.00 -0.05 -0.40 -0.17 -0.18 23 1 -0.17 0.23 -0.18 -0.14 0.00 -0.05 0.40 -0.17 0.18 4 5 6 A A A Frequencies -- 275.1529 330.2605 350.6114 Red. masses -- 3.2594 4.1385 2.5183 Frc consts -- 0.1454 0.2660 0.1824 IR Inten -- 7.5992 1.2136 1.0681 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 0.00 0.07 0.05 -0.06 0.02 0.10 0.00 -0.08 2 6 -0.01 0.00 0.07 0.06 -0.05 0.03 -0.03 0.00 -0.08 3 6 -0.04 0.00 0.01 0.05 0.16 0.04 0.10 0.00 0.12 4 6 -0.04 0.00 0.01 -0.05 0.16 -0.04 0.10 0.00 0.12 5 6 -0.01 0.00 0.07 -0.06 -0.05 -0.03 -0.03 0.00 -0.08 6 6 0.15 0.00 0.07 -0.05 -0.06 -0.02 0.10 0.00 -0.08 7 1 0.37 -0.01 0.07 0.09 -0.04 0.03 0.34 0.00 -0.08 8 1 -0.02 0.01 0.07 0.28 -0.05 0.00 -0.05 0.00 -0.08 9 1 -0.02 0.00 -0.05 0.05 0.26 0.13 -0.01 0.00 0.36 10 1 -0.02 0.00 -0.05 -0.05 0.26 -0.13 -0.01 0.00 0.36 11 1 -0.02 -0.01 0.07 -0.28 -0.05 0.00 -0.05 0.00 -0.08 12 1 0.37 0.01 0.07 -0.09 -0.04 -0.03 0.34 0.00 -0.08 13 6 0.01 0.01 0.01 -0.05 -0.17 0.05 -0.08 0.00 -0.03 14 6 -0.07 0.00 0.10 0.00 0.18 0.00 -0.08 0.00 -0.01 15 6 0.01 -0.01 0.01 0.05 -0.17 -0.05 -0.08 0.00 -0.03 16 1 0.16 0.02 0.00 -0.03 -0.24 0.08 -0.14 0.00 -0.03 17 1 -0.42 0.00 0.32 0.00 0.31 0.00 -0.03 0.00 -0.04 18 1 0.23 0.00 0.34 0.00 0.27 0.00 -0.12 0.00 -0.04 19 1 0.16 -0.02 0.00 0.03 -0.24 -0.08 -0.14 0.00 -0.03 20 8 -0.08 -0.03 -0.19 -0.19 0.00 -0.04 -0.07 0.01 0.04 21 8 -0.08 0.03 -0.19 0.19 0.00 0.04 -0.07 -0.01 0.04 22 1 -0.10 0.00 0.01 -0.18 0.11 -0.05 0.37 0.00 0.11 23 1 -0.10 0.00 0.01 0.18 0.11 0.05 0.37 0.00 0.11 7 8 9 A A A Frequencies -- 410.1167 483.8083 573.2454 Red. masses -- 4.2048 3.5486 4.1758 Frc consts -- 0.4167 0.4894 0.8085 IR Inten -- 0.0229 0.4369 0.4383 Atom AN X Y Z X Y Z X Y Z 1 6 0.27 -0.03 0.02 -0.03 0.00 0.01 0.11 0.17 -0.16 2 6 0.13 -0.04 0.04 0.15 0.03 0.00 -0.04 0.06 -0.17 3 6 0.08 -0.12 -0.02 0.18 0.01 -0.09 0.03 -0.09 -0.05 4 6 -0.08 -0.12 0.02 0.18 -0.01 -0.09 -0.03 -0.09 0.05 5 6 -0.13 -0.04 -0.04 0.15 -0.03 0.00 0.04 0.06 0.17 6 6 -0.27 -0.03 -0.02 -0.03 0.00 0.01 -0.11 0.17 0.16 7 1 0.53 0.00 0.05 -0.49 0.00 0.01 0.23 0.02 -0.26 8 1 0.01 -0.04 0.04 0.21 0.02 -0.01 -0.06 0.06 0.05 9 1 0.13 -0.05 -0.06 0.17 -0.02 -0.11 -0.08 -0.07 0.20 10 1 -0.13 -0.05 0.06 0.17 0.02 -0.11 0.08 -0.07 -0.20 11 1 -0.01 -0.04 -0.04 0.21 -0.02 -0.01 0.06 0.06 -0.05 12 1 -0.53 0.00 -0.05 -0.49 0.00 0.01 -0.23 0.02 0.26 13 6 0.08 0.06 0.03 -0.02 0.00 0.10 -0.10 -0.04 -0.07 14 6 0.00 0.07 0.00 -0.15 0.00 0.01 0.00 0.00 0.00 15 6 -0.08 0.06 -0.03 -0.02 0.00 0.10 0.10 -0.04 0.07 16 1 0.16 0.04 0.04 -0.01 0.05 0.09 -0.24 0.02 -0.09 17 1 0.00 0.10 0.00 -0.20 0.00 0.04 0.00 0.00 0.00 18 1 0.00 -0.02 0.00 -0.12 0.00 0.04 0.00 0.11 0.00 19 1 -0.16 0.05 -0.04 -0.01 -0.05 0.09 0.24 0.02 0.09 20 8 0.04 0.08 -0.06 -0.14 -0.02 -0.02 -0.08 -0.07 0.04 21 8 -0.04 0.08 0.06 -0.14 0.02 -0.02 0.08 -0.07 -0.04 22 1 -0.05 -0.12 0.02 0.12 0.02 -0.08 -0.31 -0.09 0.06 23 1 0.05 -0.12 -0.02 0.12 -0.02 -0.08 0.31 -0.09 -0.06 10 11 12 A A A Frequencies -- 643.1695 650.5991 727.9046 Red. masses -- 5.6326 4.1880 2.3528 Frc consts -- 1.3728 1.0444 0.7345 IR Inten -- 1.3333 0.2200 31.1029 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.23 -0.16 0.10 -0.05 0.13 0.00 0.00 2 6 -0.03 0.29 0.00 0.15 -0.07 -0.04 0.02 0.00 0.00 3 6 0.11 0.04 -0.08 0.16 -0.08 -0.10 -0.07 0.00 0.05 4 6 0.11 -0.04 -0.08 -0.16 -0.08 0.10 -0.07 0.00 0.05 5 6 -0.03 -0.29 0.00 -0.15 -0.07 0.04 0.02 0.00 0.00 6 6 -0.02 -0.01 0.23 0.16 0.10 0.05 0.13 0.00 0.00 7 1 0.26 -0.22 0.08 -0.36 0.09 -0.05 -0.64 0.01 0.00 8 1 -0.07 0.29 -0.03 0.16 -0.07 0.15 -0.02 0.00 -0.01 9 1 0.07 -0.09 -0.11 0.27 0.01 -0.22 -0.06 0.04 0.06 10 1 0.07 0.09 -0.11 -0.27 0.01 0.23 -0.06 -0.04 0.06 11 1 -0.07 -0.29 -0.03 -0.16 -0.07 -0.15 -0.02 0.00 -0.01 12 1 0.26 0.22 0.08 0.36 0.09 0.05 -0.64 -0.01 0.00 13 6 -0.08 0.06 -0.19 0.06 -0.10 -0.07 0.01 0.04 -0.06 14 6 -0.03 0.00 0.00 0.00 0.09 0.00 -0.08 0.00 -0.01 15 6 -0.08 -0.06 -0.19 -0.06 -0.10 0.07 0.01 -0.04 -0.06 16 1 -0.09 -0.18 -0.09 0.01 -0.07 -0.09 0.00 -0.06 -0.02 17 1 0.00 0.00 -0.03 0.00 0.09 0.00 -0.18 0.00 0.04 18 1 -0.06 0.00 -0.03 0.00 -0.02 0.00 -0.02 0.00 0.05 19 1 -0.09 0.18 -0.09 -0.01 -0.07 0.09 0.00 0.06 -0.02 20 8 0.02 0.07 0.04 0.05 0.08 -0.03 0.02 0.14 0.01 21 8 0.02 -0.07 0.04 -0.05 0.08 0.03 0.02 -0.14 0.01 22 1 -0.05 0.03 -0.04 -0.09 0.02 0.13 -0.02 -0.01 0.04 23 1 -0.05 -0.03 -0.04 0.09 0.02 -0.13 -0.02 0.01 0.04 13 14 15 A A A Frequencies -- 743.9365 788.4626 789.3658 Red. masses -- 3.2357 2.5641 5.0743 Frc consts -- 1.0551 0.9392 1.8629 IR Inten -- 8.5246 3.6218 8.7267 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.00 -0.04 -0.02 0.00 -0.02 -0.07 -0.04 0.04 2 6 0.01 -0.10 0.03 -0.06 0.10 -0.05 0.08 0.07 0.01 3 6 0.06 -0.03 -0.02 -0.03 0.02 -0.06 0.16 -0.06 -0.07 4 6 0.06 0.03 -0.02 -0.03 -0.02 -0.06 -0.16 -0.06 0.07 5 6 0.01 0.10 0.03 -0.06 -0.10 -0.05 -0.08 0.07 -0.01 6 6 -0.11 0.00 -0.04 -0.02 0.00 -0.02 0.07 -0.04 -0.04 7 1 0.53 0.07 0.01 0.02 -0.06 -0.07 -0.23 -0.03 0.04 8 1 -0.01 -0.10 0.05 -0.15 0.11 -0.12 -0.20 0.07 -0.09 9 1 0.12 -0.08 -0.17 -0.15 0.17 0.31 0.25 0.01 -0.18 10 1 0.12 0.08 -0.17 -0.15 -0.17 0.31 -0.25 0.01 0.18 11 1 -0.01 0.10 0.05 -0.15 -0.11 -0.12 0.19 0.07 0.09 12 1 0.53 -0.07 0.01 0.02 0.06 -0.07 0.23 -0.03 -0.04 13 6 0.07 0.03 0.01 0.05 0.13 0.15 0.02 0.20 0.15 14 6 -0.15 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.01 0.00 15 6 0.07 -0.03 0.01 0.05 -0.13 0.15 -0.02 0.20 -0.15 16 1 0.03 0.01 0.02 0.14 0.27 0.10 0.00 0.18 0.17 17 1 -0.31 0.00 0.08 -0.05 0.00 0.02 0.00 0.01 0.00 18 1 -0.04 0.00 0.09 0.05 0.00 0.03 0.00 0.35 0.00 19 1 0.03 -0.01 0.02 0.14 -0.27 0.10 0.00 0.17 -0.17 20 8 0.01 0.20 0.01 0.03 0.04 -0.03 -0.16 -0.15 0.06 21 8 0.01 -0.20 0.01 0.03 -0.04 -0.03 0.16 -0.15 -0.06 22 1 -0.09 -0.05 -0.04 0.28 0.21 0.02 -0.04 -0.01 0.09 23 1 -0.09 0.05 -0.04 0.28 -0.21 0.02 0.05 -0.01 -0.09 16 17 18 A A A Frequencies -- 831.7378 864.3718 864.8216 Red. masses -- 1.9259 2.5396 2.1705 Frc consts -- 0.7850 1.1180 0.9565 IR Inten -- 0.2198 0.0140 7.6439 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.09 -0.03 -0.03 -0.13 -0.04 0.00 -0.01 2 6 -0.03 -0.10 0.02 0.07 0.14 -0.01 0.11 0.04 -0.01 3 6 0.01 -0.07 -0.11 -0.06 -0.04 0.05 -0.10 0.14 0.01 4 6 0.01 0.07 -0.11 0.06 -0.04 -0.05 -0.10 -0.14 0.01 5 6 -0.03 0.10 0.02 -0.07 0.14 0.01 0.11 -0.04 -0.01 6 6 0.00 0.01 0.09 0.02 -0.03 0.13 -0.04 0.00 -0.01 7 1 -0.02 0.01 0.11 -0.10 -0.29 -0.31 0.19 -0.03 -0.04 8 1 -0.04 -0.10 0.10 0.14 0.14 0.02 0.46 0.04 -0.04 9 1 -0.04 0.26 0.27 -0.11 -0.14 0.06 -0.10 0.34 0.18 10 1 -0.04 -0.26 0.27 0.11 -0.14 -0.06 -0.10 -0.34 0.18 11 1 -0.04 0.10 0.10 -0.13 0.14 -0.02 0.46 -0.04 -0.04 12 1 -0.02 -0.01 0.11 0.10 -0.29 0.31 0.19 0.03 -0.04 13 6 -0.01 -0.06 -0.04 0.08 -0.04 0.10 0.02 -0.08 -0.01 14 6 0.01 0.00 0.00 0.00 0.06 0.00 -0.04 0.00 0.00 15 6 -0.01 0.06 -0.04 -0.08 -0.04 -0.10 0.02 0.08 -0.01 16 1 -0.04 -0.10 -0.03 0.21 -0.20 0.15 0.00 -0.13 0.01 17 1 -0.01 0.00 0.01 0.00 0.05 0.00 -0.08 0.00 0.02 18 1 0.01 0.00 0.01 0.00 0.03 0.00 -0.01 0.00 0.02 19 1 -0.04 0.10 -0.03 -0.21 -0.20 -0.15 0.00 0.13 0.01 20 8 0.00 0.01 0.01 0.02 0.00 -0.02 -0.01 0.02 0.01 21 8 0.00 -0.01 0.01 -0.02 0.00 0.02 -0.01 -0.02 0.01 22 1 0.38 0.36 -0.01 0.16 -0.16 -0.09 0.09 0.05 0.08 23 1 0.38 -0.36 -0.01 -0.16 -0.16 0.09 0.09 -0.05 0.08 19 20 21 A A A Frequencies -- 937.4300 958.3186 966.7746 Red. masses -- 2.1113 2.3935 1.3657 Frc consts -- 1.0932 1.2951 0.7521 IR Inten -- 1.2733 0.3437 0.4454 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 -0.01 0.00 -0.04 0.15 -0.12 0.00 -0.02 2 6 -0.09 -0.03 -0.01 0.00 -0.11 -0.13 -0.03 -0.01 0.01 3 6 0.01 0.02 -0.11 -0.01 0.08 0.02 0.02 0.01 -0.01 4 6 -0.01 0.02 0.11 -0.01 -0.08 0.02 -0.02 0.01 0.01 5 6 0.09 -0.03 0.01 0.00 0.11 -0.13 0.03 -0.01 -0.01 6 6 -0.02 0.02 0.01 0.00 0.04 0.15 0.12 0.00 0.02 7 1 -0.19 0.03 -0.01 0.00 -0.04 0.16 0.68 -0.04 -0.05 8 1 -0.25 -0.03 0.01 0.07 -0.12 -0.42 -0.09 -0.01 0.05 9 1 -0.11 0.08 0.18 0.00 -0.01 -0.07 0.04 0.02 -0.03 10 1 0.11 0.08 -0.18 0.00 0.01 -0.07 -0.04 0.02 0.03 11 1 0.25 -0.03 -0.01 0.07 0.12 -0.42 0.09 -0.01 -0.05 12 1 0.19 0.02 0.01 0.00 0.04 0.16 -0.68 -0.04 0.05 13 6 0.04 -0.02 0.14 -0.03 0.04 0.02 0.01 0.00 0.02 14 6 0.00 -0.04 0.00 0.02 0.00 0.00 0.00 0.00 0.00 15 6 -0.04 -0.02 -0.14 -0.03 -0.04 0.02 -0.01 0.00 -0.02 16 1 0.17 -0.19 0.20 -0.15 0.28 -0.07 0.05 -0.03 0.04 17 1 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 18 1 0.00 -0.17 0.00 0.03 0.00 0.00 0.00 -0.01 0.00 19 1 -0.17 -0.19 -0.20 -0.15 -0.28 -0.07 -0.05 -0.03 -0.04 20 8 0.03 0.04 -0.04 0.01 0.01 -0.02 0.00 0.00 0.00 21 8 -0.03 0.04 0.04 0.01 -0.01 -0.02 0.00 0.00 0.00 22 1 -0.38 0.09 0.15 0.05 -0.31 -0.07 -0.02 0.03 0.02 23 1 0.38 0.09 -0.15 0.05 0.31 -0.07 0.02 0.03 -0.02 22 23 24 A A A Frequencies -- 1001.8140 1012.6755 1018.2435 Red. masses -- 2.4969 5.1420 3.2451 Frc consts -- 1.4765 3.1069 1.9824 IR Inten -- 15.6310 12.9316 57.2003 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 0.15 0.02 0.01 -0.04 0.04 0.01 -0.05 2 6 0.03 0.10 -0.08 -0.08 0.01 0.05 -0.09 -0.06 0.03 3 6 -0.04 -0.04 -0.07 0.08 0.09 -0.03 0.01 0.04 0.03 4 6 0.04 -0.04 0.07 0.08 -0.09 -0.03 -0.02 0.04 -0.03 5 6 -0.03 0.10 0.08 -0.08 -0.02 0.05 0.09 -0.06 -0.03 6 6 0.04 -0.02 -0.15 0.01 -0.01 -0.04 -0.04 0.01 0.05 7 1 0.14 0.17 0.28 -0.09 0.07 -0.01 -0.07 -0.02 -0.07 8 1 0.12 0.09 -0.31 0.20 0.01 0.20 -0.34 -0.05 0.10 9 1 -0.21 -0.11 0.21 0.00 -0.08 -0.01 0.10 0.09 -0.10 10 1 0.21 -0.11 -0.21 -0.01 0.09 0.00 -0.10 0.09 0.10 11 1 -0.12 0.09 0.32 0.22 -0.02 0.19 0.34 -0.05 -0.10 12 1 -0.14 0.17 -0.28 -0.08 -0.07 0.00 0.07 -0.02 0.07 13 6 0.03 -0.05 -0.02 -0.21 -0.13 0.13 0.08 -0.01 -0.04 14 6 0.00 0.13 0.00 0.28 0.01 -0.03 0.00 0.29 0.00 15 6 -0.03 -0.05 0.02 -0.21 0.13 0.13 -0.07 -0.01 0.04 16 1 0.09 -0.04 -0.03 -0.23 -0.11 0.11 0.26 0.08 -0.09 17 1 0.00 0.04 0.00 0.12 0.00 0.05 0.00 0.02 0.00 18 1 0.00 0.17 0.00 0.44 0.01 0.08 -0.01 0.53 0.00 19 1 -0.09 -0.04 0.03 -0.25 0.11 0.12 -0.25 0.08 0.08 20 8 0.04 -0.04 0.01 0.03 0.15 -0.09 0.09 -0.13 0.03 21 8 -0.04 -0.04 -0.01 0.03 -0.15 -0.09 -0.09 -0.12 -0.03 22 1 -0.21 -0.09 0.06 0.07 -0.15 -0.05 0.04 0.13 0.01 23 1 0.21 -0.09 -0.06 0.07 0.16 -0.05 -0.05 0.13 0.00 25 26 27 A A A Frequencies -- 1030.0627 1055.4009 1063.7185 Red. masses -- 3.5450 2.9347 2.0801 Frc consts -- 2.2161 1.9260 1.3867 IR Inten -- 0.2470 4.1817 2.6338 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.09 0.06 0.03 0.00 -0.02 0.00 0.01 -0.04 2 6 -0.10 0.20 0.07 -0.15 -0.02 0.05 0.04 -0.04 0.10 3 6 0.14 -0.03 -0.03 0.07 0.19 -0.05 0.01 0.07 -0.01 4 6 -0.14 -0.03 0.03 0.07 -0.19 -0.05 0.01 -0.07 -0.01 5 6 0.10 0.20 -0.07 -0.15 0.02 0.05 0.04 0.04 0.10 6 6 -0.04 -0.09 -0.06 0.03 0.00 -0.02 0.00 -0.01 -0.04 7 1 -0.03 -0.20 -0.02 -0.13 0.11 0.05 0.03 0.22 0.10 8 1 -0.30 0.21 0.21 -0.23 -0.02 0.00 -0.09 -0.03 0.11 9 1 0.24 0.02 -0.18 0.04 0.15 -0.05 0.20 0.42 -0.09 10 1 -0.24 0.02 0.18 0.04 -0.15 -0.05 0.20 -0.42 -0.09 11 1 0.30 0.21 -0.21 -0.23 0.02 0.00 -0.09 0.03 0.11 12 1 0.03 -0.20 0.02 -0.13 -0.11 0.05 0.03 -0.22 0.10 13 6 -0.09 -0.09 -0.08 0.10 -0.04 -0.02 -0.08 0.13 -0.05 14 6 0.00 -0.01 0.00 -0.07 0.00 0.00 0.03 0.00 0.04 15 6 0.09 -0.09 0.08 0.10 0.04 -0.02 -0.08 -0.13 -0.05 16 1 -0.06 -0.23 -0.03 0.25 -0.24 0.06 -0.11 0.29 -0.11 17 1 0.00 -0.02 0.00 -0.07 0.00 0.01 0.19 0.00 -0.06 18 1 0.00 -0.18 0.00 -0.07 0.00 0.00 -0.11 0.00 -0.07 19 1 0.06 -0.23 0.03 0.24 0.24 0.06 -0.11 -0.29 -0.11 20 8 0.03 0.03 -0.01 -0.01 -0.03 0.03 0.01 -0.01 -0.01 21 8 -0.03 0.03 0.01 -0.01 0.03 0.03 0.01 0.01 -0.01 22 1 0.04 0.03 0.04 0.18 -0.36 -0.12 -0.02 0.10 0.06 23 1 -0.04 0.03 -0.04 0.18 0.36 -0.12 -0.02 -0.10 0.06 28 29 30 A A A Frequencies -- 1091.6951 1120.2760 1123.3651 Red. masses -- 5.0771 1.7509 4.1012 Frc consts -- 3.5651 1.2947 3.0493 IR Inten -- 11.9767 5.2769 209.7390 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.01 0.02 0.03 0.01 -0.01 -0.01 0.00 2 6 -0.03 0.03 0.06 -0.04 0.00 -0.10 0.03 0.00 -0.02 3 6 -0.04 0.01 -0.06 0.05 0.00 0.10 -0.02 -0.01 0.01 4 6 0.04 0.01 0.06 -0.05 0.00 -0.10 -0.02 0.01 0.01 5 6 0.03 0.03 -0.06 0.04 0.00 0.10 0.03 0.00 -0.01 6 6 -0.01 -0.02 -0.01 -0.02 0.03 -0.01 -0.01 0.01 0.00 7 1 -0.02 -0.13 -0.06 0.00 0.16 0.10 0.02 -0.03 -0.01 8 1 -0.11 0.03 0.15 -0.22 -0.02 -0.42 -0.16 0.00 -0.20 9 1 -0.13 0.02 0.12 0.13 -0.14 -0.18 0.01 0.05 -0.01 10 1 0.13 0.02 -0.12 -0.13 -0.14 0.18 0.01 -0.05 -0.01 11 1 0.11 0.03 -0.15 0.22 -0.02 0.43 -0.16 0.00 -0.19 12 1 0.02 -0.13 0.06 0.00 0.16 -0.10 0.02 0.03 -0.01 13 6 0.27 -0.01 -0.20 0.06 -0.04 0.02 0.12 0.05 -0.04 14 6 0.00 -0.15 0.00 0.00 -0.04 0.00 0.29 0.00 0.15 15 6 -0.27 -0.01 0.20 -0.06 -0.03 -0.02 0.12 -0.05 -0.04 16 1 0.38 -0.07 -0.16 0.08 -0.21 0.09 0.07 -0.25 0.09 17 1 0.00 0.14 0.00 0.00 0.08 0.00 0.63 0.00 -0.10 18 1 0.00 0.22 0.00 0.00 -0.11 0.00 -0.18 0.00 -0.20 19 1 -0.38 -0.07 0.16 -0.08 -0.21 -0.09 0.07 0.24 0.09 20 8 -0.16 0.05 0.09 -0.03 0.02 0.00 -0.21 0.09 -0.01 21 8 0.16 0.05 -0.09 0.03 0.02 0.00 -0.21 -0.09 -0.01 22 1 -0.16 -0.01 0.06 0.23 0.10 -0.06 -0.01 0.01 0.01 23 1 0.16 -0.01 -0.06 -0.23 0.10 0.06 -0.02 -0.01 0.01 31 32 33 A A A Frequencies -- 1153.7364 1182.9812 1202.4780 Red. masses -- 1.0331 1.2995 1.6253 Frc consts -- 0.8102 1.0715 1.3847 IR Inten -- 1.2771 13.5427 72.9477 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.01 0.00 0.01 0.00 -0.01 -0.02 0.00 2 6 0.00 0.02 0.00 -0.04 0.00 0.01 0.04 0.00 -0.01 3 6 0.01 -0.01 0.00 0.01 0.01 -0.02 -0.01 -0.01 0.01 4 6 0.01 0.01 0.00 0.01 -0.01 -0.02 -0.01 0.01 0.01 5 6 0.00 -0.02 0.00 -0.04 0.00 0.01 0.04 0.00 -0.02 6 6 0.00 -0.02 -0.01 0.00 -0.01 0.00 -0.01 0.02 0.00 7 1 0.01 0.49 0.31 -0.01 0.07 0.03 0.02 -0.10 -0.05 8 1 0.06 0.01 -0.31 0.32 0.00 0.15 -0.27 -0.01 -0.16 9 1 -0.05 -0.10 0.04 -0.17 -0.26 0.10 0.10 0.15 -0.06 10 1 -0.05 0.10 0.04 -0.17 0.26 0.10 0.10 -0.15 -0.06 11 1 0.06 -0.01 -0.31 0.32 0.00 0.15 -0.27 0.01 -0.16 12 1 0.01 -0.49 0.31 -0.01 -0.07 0.03 0.02 0.10 -0.05 13 6 -0.01 0.00 0.00 0.01 -0.01 -0.01 -0.06 -0.02 0.04 14 6 0.00 0.00 -0.01 -0.05 0.00 0.12 -0.08 0.00 0.10 15 6 -0.01 0.00 0.00 0.01 0.01 -0.01 -0.06 0.02 0.04 16 1 0.06 -0.13 0.06 0.03 0.20 -0.10 0.08 -0.38 0.18 17 1 -0.02 0.00 0.01 0.35 0.00 -0.12 0.29 0.00 -0.12 18 1 0.02 0.00 0.01 -0.45 0.00 -0.18 -0.41 0.00 -0.15 19 1 0.06 0.13 0.06 0.03 -0.20 -0.10 0.08 0.38 0.18 20 8 0.01 0.00 0.00 0.02 0.01 -0.03 0.07 0.00 -0.06 21 8 0.01 0.00 0.00 0.02 -0.01 -0.03 0.07 0.00 -0.06 22 1 -0.08 0.14 0.05 0.06 -0.05 -0.04 0.03 -0.05 -0.01 23 1 -0.08 -0.14 0.05 0.06 0.05 -0.04 0.03 0.05 -0.01 34 35 36 A A A Frequencies -- 1214.3941 1243.1131 1265.6363 Red. masses -- 1.2599 1.1195 1.2195 Frc consts -- 1.0947 1.0193 1.1509 IR Inten -- 2.8322 0.7479 0.0720 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.04 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 2 6 -0.07 -0.02 0.03 0.01 0.00 0.00 0.06 0.00 0.00 3 6 0.05 0.03 0.01 -0.02 0.00 0.00 -0.06 0.01 -0.03 4 6 0.05 -0.03 0.01 0.02 0.00 0.00 0.06 0.01 0.03 5 6 -0.07 0.02 0.03 -0.01 0.00 0.00 -0.06 0.00 0.00 6 6 0.02 0.04 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 7 1 -0.05 -0.24 -0.15 0.00 -0.01 0.00 0.00 0.03 0.01 8 1 0.19 -0.04 -0.30 -0.08 0.00 0.03 -0.40 0.00 -0.12 9 1 0.08 0.05 -0.05 0.00 0.06 0.00 0.09 0.38 -0.03 10 1 0.08 -0.05 -0.05 0.00 0.06 0.00 -0.09 0.38 0.03 11 1 0.19 0.04 -0.30 0.08 0.00 -0.03 0.40 0.00 0.12 12 1 -0.05 0.24 -0.15 0.00 -0.01 0.00 0.00 0.03 -0.01 13 6 0.01 -0.02 0.00 0.01 0.00 0.00 -0.01 -0.01 -0.02 14 6 -0.01 0.00 0.01 0.00 0.05 0.00 0.00 -0.01 0.00 15 6 0.01 0.02 0.00 -0.01 0.00 0.00 0.01 -0.01 0.02 16 1 0.03 0.03 -0.02 -0.06 0.06 -0.02 -0.10 -0.16 0.04 17 1 0.03 0.00 -0.01 0.00 0.68 0.00 0.00 -0.09 0.00 18 1 -0.05 0.00 -0.02 0.00 -0.69 0.00 0.00 0.10 0.00 19 1 0.03 -0.03 -0.02 0.06 0.06 0.02 0.10 -0.16 -0.04 20 8 0.01 0.00 0.00 0.00 -0.03 0.04 0.00 0.00 -0.01 21 8 0.01 0.00 0.00 0.00 -0.03 -0.04 0.00 0.00 0.01 22 1 -0.27 0.39 0.17 0.00 -0.03 -0.01 0.07 -0.32 -0.09 23 1 -0.27 -0.39 0.17 0.00 -0.03 0.01 -0.07 -0.32 0.09 37 38 39 A A A Frequencies -- 1278.3754 1285.5051 1337.1897 Red. masses -- 1.7854 1.3561 1.2997 Frc consts -- 1.7191 1.3203 1.3692 IR Inten -- 2.2748 0.2399 0.1171 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 -0.02 -0.01 -0.01 0.03 0.00 -0.01 0.01 2 6 0.04 -0.05 0.10 0.09 0.01 -0.03 0.01 0.01 -0.04 3 6 -0.01 0.01 -0.04 -0.04 0.00 0.06 0.02 0.03 -0.01 4 6 -0.01 -0.01 -0.04 0.04 0.00 -0.06 -0.02 0.03 0.01 5 6 0.04 0.05 0.10 -0.09 0.01 0.04 -0.01 0.01 0.04 6 6 -0.01 0.04 -0.02 0.01 -0.01 -0.03 0.00 -0.01 -0.01 7 1 0.03 -0.20 -0.13 0.00 -0.02 0.02 0.00 0.04 0.04 8 1 0.13 -0.06 -0.22 -0.39 0.02 0.29 -0.19 0.02 0.14 9 1 -0.25 -0.31 0.17 -0.10 -0.18 0.03 -0.04 -0.06 0.03 10 1 -0.25 0.31 0.17 0.10 -0.18 -0.03 0.04 -0.06 -0.03 11 1 0.13 0.06 -0.22 0.39 0.02 -0.29 0.19 0.02 -0.14 12 1 0.03 0.20 -0.13 0.00 -0.02 -0.02 0.00 0.04 -0.04 13 6 -0.06 0.10 -0.03 0.00 0.00 0.00 0.01 -0.07 0.05 14 6 0.02 0.00 -0.04 0.00 -0.01 0.00 0.00 0.00 0.00 15 6 -0.06 -0.10 -0.03 0.00 0.00 0.00 -0.01 -0.07 -0.05 16 1 0.18 -0.23 0.10 -0.15 -0.05 0.02 0.16 0.52 -0.19 17 1 -0.06 0.00 0.02 0.00 -0.03 0.00 0.00 -0.26 0.00 18 1 0.15 0.00 0.05 0.00 0.06 0.00 0.00 -0.14 0.00 19 1 0.18 0.23 0.10 0.15 -0.05 -0.02 -0.16 0.52 0.19 20 8 0.01 -0.02 0.02 0.00 0.00 -0.01 -0.02 0.02 0.00 21 8 0.01 0.02 0.02 0.00 0.00 0.01 0.02 0.02 0.00 22 1 0.15 -0.11 -0.08 -0.14 0.38 0.09 0.12 -0.17 -0.07 23 1 0.15 0.11 -0.08 0.14 0.38 -0.09 -0.12 -0.17 0.07 40 41 42 A A A Frequencies -- 1343.8901 1350.0995 1361.6903 Red. masses -- 1.3058 1.2034 1.3951 Frc consts -- 1.3895 1.2924 1.5241 IR Inten -- 0.1062 10.8182 0.2472 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 -0.03 0.00 0.00 0.00 0.00 0.04 0.01 2 6 -0.01 -0.01 -0.02 -0.02 0.02 0.00 0.04 -0.02 0.10 3 6 0.06 0.07 -0.03 -0.01 -0.06 0.01 0.04 0.04 -0.02 4 6 -0.06 0.07 0.03 -0.01 0.06 0.01 -0.04 0.04 0.02 5 6 0.01 -0.01 0.02 -0.02 -0.02 0.00 -0.04 -0.02 -0.10 6 6 0.00 -0.03 0.03 0.00 0.00 0.00 0.00 0.04 -0.01 7 1 0.00 0.21 0.14 0.00 0.00 0.00 -0.01 -0.24 -0.18 8 1 -0.03 0.00 0.25 0.14 0.01 -0.11 -0.20 -0.04 -0.41 9 1 -0.17 -0.28 0.12 0.15 0.17 -0.11 -0.19 -0.33 0.14 10 1 0.17 -0.28 -0.12 0.15 -0.17 -0.11 0.19 -0.33 -0.14 11 1 0.03 0.00 -0.25 0.14 -0.01 -0.12 0.20 -0.04 0.41 12 1 0.00 0.21 -0.14 0.00 0.00 0.00 0.01 -0.24 0.18 13 6 0.03 0.03 -0.01 -0.05 -0.03 -0.01 -0.02 -0.01 -0.02 14 6 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 15 6 -0.03 0.03 0.01 -0.05 0.03 -0.01 0.02 -0.01 0.02 16 1 -0.22 -0.18 0.08 0.56 0.18 -0.11 -0.10 0.06 -0.05 17 1 0.00 0.16 0.00 0.05 0.00 -0.01 0.00 0.00 0.00 18 1 0.00 0.14 0.00 0.05 0.00 0.02 0.00 0.00 0.00 19 1 0.22 -0.18 -0.08 0.56 -0.18 -0.11 0.10 0.06 0.05 20 8 0.01 -0.01 -0.01 -0.01 0.02 0.02 0.01 0.00 0.00 21 8 -0.01 -0.01 0.01 -0.01 -0.02 0.02 -0.01 0.00 0.00 22 1 0.19 -0.27 -0.10 0.12 -0.13 -0.07 0.01 -0.02 0.00 23 1 -0.19 -0.27 0.10 0.12 0.13 -0.07 -0.01 -0.02 0.00 43 44 45 A A A Frequencies -- 1362.0027 1376.9797 1412.9542 Red. masses -- 1.5157 1.4060 1.5288 Frc consts -- 1.6566 1.5706 1.7983 IR Inten -- 0.1022 2.7320 3.2631 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 -0.07 0.00 0.01 0.00 0.00 -0.01 -0.03 2 6 0.05 0.00 0.03 -0.07 0.01 -0.01 0.00 0.05 0.11 3 6 0.00 0.01 0.00 -0.01 -0.07 0.02 -0.02 -0.05 -0.01 4 6 0.00 0.01 0.00 -0.01 0.07 0.02 -0.02 0.05 -0.01 5 6 -0.05 0.00 -0.03 -0.07 -0.01 -0.01 0.00 -0.05 0.11 6 6 0.01 -0.03 0.07 0.00 -0.01 0.00 0.00 0.01 -0.03 7 1 0.00 0.29 0.15 -0.01 0.02 0.01 0.00 -0.03 -0.05 8 1 -0.08 0.00 -0.05 0.45 0.01 0.05 -0.06 0.03 -0.43 9 1 -0.07 -0.12 0.04 0.19 0.21 -0.13 0.03 0.08 0.01 10 1 0.07 -0.12 -0.04 0.19 -0.21 -0.13 0.03 -0.08 0.01 11 1 0.08 0.00 0.05 0.45 -0.01 0.05 -0.06 -0.03 -0.43 12 1 0.00 0.29 -0.15 -0.01 -0.02 0.01 0.00 0.03 -0.05 13 6 -0.09 0.03 -0.05 0.02 0.08 0.01 0.04 -0.06 -0.01 14 6 0.00 0.02 0.00 0.00 0.00 -0.01 -0.01 0.00 0.01 15 6 0.10 0.03 0.05 0.02 -0.08 0.01 0.04 0.06 -0.01 16 1 0.52 -0.16 0.01 -0.20 -0.27 0.17 -0.37 0.20 -0.10 17 1 0.00 -0.15 0.00 -0.02 0.00 0.01 -0.03 0.00 0.02 18 1 0.00 -0.24 0.00 0.01 0.00 0.00 -0.06 0.00 -0.03 19 1 -0.52 -0.15 -0.01 -0.20 0.27 0.17 -0.37 -0.20 -0.10 20 8 -0.02 0.00 0.02 0.01 -0.02 -0.01 0.00 0.00 -0.01 21 8 0.02 0.00 -0.02 0.01 0.02 -0.01 0.00 0.00 -0.01 22 1 -0.04 0.04 0.01 0.11 -0.14 -0.07 0.17 -0.21 -0.11 23 1 0.04 0.04 -0.01 0.11 0.14 -0.07 0.17 0.21 -0.11 46 47 48 A A A Frequencies -- 1428.5337 1446.9497 1517.8128 Red. masses -- 1.6454 1.3028 1.0787 Frc consts -- 1.9784 1.6070 1.4641 IR Inten -- 0.1637 10.2631 0.5602 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.05 0.11 0.00 0.01 0.01 0.00 0.00 -0.01 2 6 0.00 -0.04 -0.08 0.01 0.00 -0.02 -0.01 0.01 0.01 3 6 0.01 0.03 0.00 0.00 0.00 0.00 -0.03 0.04 0.02 4 6 -0.01 0.03 0.00 0.00 0.00 0.00 0.03 0.04 -0.02 5 6 0.00 -0.04 0.08 -0.01 0.00 0.02 0.01 0.01 -0.01 6 6 0.00 0.05 -0.11 0.00 0.01 -0.01 0.00 0.00 0.01 7 1 -0.01 -0.40 -0.19 0.00 -0.04 -0.02 0.00 0.02 0.01 8 1 0.03 -0.04 0.22 -0.05 0.00 0.01 0.01 0.01 -0.01 9 1 -0.02 -0.08 -0.03 0.01 0.00 -0.03 0.09 -0.23 -0.42 10 1 0.02 -0.08 0.03 -0.01 0.00 0.03 -0.09 -0.23 0.42 11 1 -0.03 -0.04 -0.22 0.05 0.00 -0.01 -0.01 0.01 0.01 12 1 0.01 -0.40 0.19 0.00 -0.04 0.02 0.00 0.02 -0.01 13 6 -0.04 0.05 -0.02 -0.06 -0.02 0.02 0.01 0.00 0.00 14 6 0.00 0.03 0.00 0.00 -0.12 0.00 0.00 0.00 0.00 15 6 0.04 0.05 0.02 0.06 -0.02 -0.02 -0.01 0.00 0.00 16 1 0.29 -0.23 0.08 0.25 0.09 -0.04 -0.04 0.02 0.00 17 1 0.00 -0.16 0.00 0.00 0.71 0.00 0.00 -0.01 0.00 18 1 0.00 -0.17 0.00 0.00 0.57 0.00 0.00 -0.01 0.00 19 1 -0.29 -0.23 -0.08 -0.25 0.09 0.03 0.04 0.02 0.00 20 8 -0.01 -0.01 0.01 0.03 0.01 0.00 0.00 0.00 0.00 21 8 0.01 -0.01 -0.01 -0.03 0.01 0.00 0.00 0.00 0.00 22 1 0.08 -0.19 -0.08 0.00 -0.03 -0.01 -0.43 -0.24 -0.09 23 1 -0.08 -0.19 0.08 0.00 -0.03 0.01 0.43 -0.24 0.09 49 50 51 A A A Frequencies -- 1537.2533 1568.8341 1699.5233 Red. masses -- 1.0946 1.1046 5.7812 Frc consts -- 1.5240 1.6018 9.8383 IR Inten -- 3.8824 6.9534 0.6231 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.46 0.06 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 3 6 0.04 -0.04 -0.03 0.00 0.00 0.00 0.01 0.01 0.00 4 6 0.04 0.04 -0.03 0.00 0.00 0.00 0.01 -0.01 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 6 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.46 0.06 7 1 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 -0.12 -0.41 8 1 0.02 -0.01 0.01 0.00 0.00 -0.01 -0.01 -0.07 -0.28 9 1 -0.08 0.24 0.42 0.00 -0.01 -0.01 -0.02 0.00 0.06 10 1 -0.08 -0.24 0.42 0.00 0.01 -0.01 -0.02 0.00 0.06 11 1 0.02 0.01 0.01 0.00 0.00 -0.01 -0.01 0.07 -0.28 12 1 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 0.12 -0.41 13 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 0.01 0.00 14 6 0.00 0.00 0.00 -0.09 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 -0.01 0.00 16 1 0.03 -0.01 0.00 -0.04 0.00 0.00 0.05 -0.02 0.01 17 1 0.01 0.00 -0.01 0.60 0.00 -0.39 -0.01 0.00 0.01 18 1 0.01 0.00 0.01 0.52 0.00 0.45 0.00 0.00 -0.01 19 1 0.03 0.01 0.00 -0.04 0.00 0.00 0.05 0.02 0.01 20 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 22 1 -0.43 -0.24 -0.10 0.01 0.00 0.00 -0.07 0.00 0.00 23 1 -0.43 0.24 -0.10 0.01 0.00 0.00 -0.07 0.00 0.00 52 53 54 A A A Frequencies -- 2953.0234 3001.7605 3021.4498 Red. masses -- 1.0720 1.0849 1.0857 Frc consts -- 5.5076 5.7595 5.8398 IR Inten -- 142.0954 17.3803 86.9610 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 0.01 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 -0.05 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 11 1 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 0.05 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 -0.02 -0.05 0.00 -0.02 -0.05 14 6 -0.05 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 -0.01 15 6 0.00 0.00 0.00 0.00 -0.02 0.05 0.00 0.02 -0.05 16 1 -0.01 -0.02 -0.05 0.02 0.26 0.65 0.02 0.26 0.65 17 1 0.50 0.00 0.85 0.00 -0.01 0.00 0.04 0.00 0.06 18 1 0.07 0.00 -0.12 0.00 0.00 0.00 0.00 0.00 0.01 19 1 -0.01 0.02 -0.05 -0.02 0.26 -0.66 0.02 -0.26 0.64 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 -0.01 0.03 -0.01 0.03 -0.07 23 1 0.00 0.00 0.00 0.00 -0.01 -0.03 -0.01 -0.03 -0.07 55 56 57 A A A Frequencies -- 3043.2404 3057.6937 3093.8610 Red. masses -- 1.0677 1.0661 1.0930 Frc consts -- 5.8262 5.8728 6.1641 IR Inten -- 24.2722 66.2961 24.2343 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 0.00 0.00 -0.04 0.00 3 6 -0.01 0.03 0.04 -0.02 0.03 0.04 -0.03 0.01 -0.03 4 6 0.01 0.03 -0.04 -0.02 -0.03 0.04 0.03 0.01 0.03 5 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.04 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.03 8 1 0.00 0.06 0.00 0.00 0.11 0.00 0.00 0.52 -0.02 9 1 0.19 -0.07 0.11 0.23 -0.09 0.13 0.36 -0.15 0.18 10 1 -0.19 -0.07 -0.11 0.23 0.09 0.13 -0.36 -0.15 -0.18 11 1 0.00 0.06 0.00 0.00 -0.11 0.00 0.00 0.53 0.02 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.03 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 -0.01 -0.03 0.00 -0.02 -0.06 0.00 0.01 0.03 17 1 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 -0.01 0.03 0.00 0.02 -0.06 0.00 0.01 -0.03 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.03 -0.23 0.62 -0.03 0.22 -0.59 0.00 0.07 -0.17 23 1 -0.03 -0.23 -0.62 -0.03 -0.22 -0.59 0.00 0.07 0.17 58 59 60 A A A Frequencies -- 3097.8127 3097.9327 3114.6852 Red. masses -- 1.0881 1.0913 1.0997 Frc consts -- 6.1523 6.1707 6.2856 IR Inten -- 6.5823 47.5207 45.8660 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 0.06 0.00 0.00 -0.04 0.00 0.00 0.01 0.00 3 6 0.00 0.00 0.01 0.04 -0.01 0.03 -0.05 0.01 -0.04 4 6 0.00 0.00 0.01 -0.04 -0.01 -0.03 -0.05 -0.01 -0.04 5 6 0.00 -0.06 0.00 0.00 -0.04 0.00 0.00 -0.01 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.02 -0.03 0.00 -0.02 0.03 0.00 0.00 -0.01 8 1 -0.01 -0.67 0.02 0.00 0.49 -0.02 0.00 -0.08 0.00 9 1 -0.04 0.02 -0.02 -0.43 0.18 -0.22 0.54 -0.23 0.28 10 1 -0.01 -0.01 -0.01 0.43 0.18 0.22 0.54 0.23 0.28 11 1 -0.01 0.70 0.02 0.00 0.44 0.02 0.00 0.08 0.00 12 1 0.00 -0.02 -0.03 0.00 -0.02 -0.03 0.00 0.00 -0.01 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 -0.02 -0.05 0.00 0.01 0.02 0.00 0.00 0.01 17 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.00 -0.04 19 1 0.00 0.02 -0.05 0.00 0.01 -0.02 0.00 0.00 0.01 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.04 -0.11 0.00 -0.05 0.13 0.00 -0.10 0.25 23 1 0.00 -0.05 -0.12 0.00 -0.05 -0.12 0.00 0.10 0.25 61 62 63 A A A Frequencies -- 3117.9597 3190.4975 3212.5221 Red. masses -- 1.0943 1.0859 1.1020 Frc consts -- 6.2679 6.5127 6.7008 IR Inten -- 46.9780 7.7113 27.9276 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.03 -0.05 0.00 0.04 -0.05 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.03 0.05 0.00 -0.04 -0.05 7 1 0.00 0.00 0.00 0.00 -0.39 0.58 0.00 -0.40 0.58 8 1 0.00 -0.01 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 9 1 0.03 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.03 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.01 0.00 0.00 -0.05 0.00 0.00 0.04 0.00 12 1 0.00 0.00 0.00 0.00 -0.39 -0.58 0.00 0.40 0.58 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.05 0.00 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.07 0.00 0.09 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.59 0.00 0.79 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.01 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 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 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 8 and mass 15.99491 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 870.107191584.735161746.94633 X 0.99996 0.00001 -0.00895 Y -0.00001 1.00000 0.00000 Z 0.00895 0.00000 0.99996 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09954 0.05466 0.04958 Rotational constants (GHZ): 2.07416 1.13883 1.03308 Zero-point vibrational energy 525047.9 (Joules/Mol) 125.48946 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 161.47 234.70 325.30 395.88 475.17 (Kelvin) 504.45 590.07 696.09 824.77 925.38 936.07 1047.29 1070.36 1134.42 1135.72 1196.68 1243.64 1244.28 1348.75 1378.81 1390.97 1441.39 1457.01 1465.02 1482.03 1518.48 1530.45 1570.70 1611.83 1616.27 1659.97 1702.04 1730.10 1747.24 1788.56 1820.97 1839.29 1849.55 1923.92 1933.56 1942.49 1959.17 1959.62 1981.16 2032.92 2055.34 2081.84 2183.79 2211.76 2257.20 2445.23 4248.74 4318.86 4347.19 4378.54 4399.33 4451.37 4457.06 4457.23 4481.33 4486.04 4590.41 4622.10 Zero-point correction= 0.199980 (Hartree/Particle) Thermal correction to Energy= 0.208011 Thermal correction to Enthalpy= 0.208955 Thermal correction to Gibbs Free Energy= 0.167264 Sum of electronic and zero-point Energies= -500.387300 Sum of electronic and thermal Energies= -500.379270 Sum of electronic and thermal Enthalpies= -500.378326 Sum of electronic and thermal Free Energies= -500.420017 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 130.529 33.700 87.747 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.267 Vibrational 128.751 27.739 17.512 Vibration 1 0.607 1.939 3.230 Vibration 2 0.623 1.888 2.513 Vibration 3 0.650 1.801 1.910 Vibration 4 0.677 1.719 1.564 Vibration 5 0.713 1.615 1.259 Vibration 6 0.728 1.574 1.163 Vibration 7 0.774 1.448 0.926 Vibration 8 0.840 1.286 0.700 Vibration 9 0.929 1.089 0.498 Q Log10(Q) Ln(Q) Total Bot 0.115955D-76 -76.935711 -177.151022 Total V=0 0.111838D+16 15.048591 34.650661 Vib (Bot) 0.283112D-90 -90.548041 -208.494570 Vib (Bot) 1 0.182413D+01 0.261057 0.601106 Vib (Bot) 2 0.123813D+01 0.092765 0.213599 Vib (Bot) 3 0.872617D+00 -0.059176 -0.136258 Vib (Bot) 4 0.700520D+00 -0.154580 -0.355933 Vib (Bot) 5 0.565664D+00 -0.247442 -0.569756 Vib (Bot) 6 0.526014D+00 -0.279003 -0.642428 Vib (Bot) 7 0.431357D+00 -0.365163 -0.840819 Vib (Bot) 8 0.344557D+00 -0.462739 -1.065496 Vib (Bot) 9 0.267620D+00 -0.572482 -1.318189 Vib (V=0) 0.273062D+02 1.436261 3.307113 Vib (V=0) 1 0.239142D+01 0.378656 0.871887 Vib (V=0) 2 0.183527D+01 0.263701 0.607193 Vib (V=0) 3 0.150571D+01 0.177743 0.409267 Vib (V=0) 4 0.136066D+01 0.133748 0.307967 Vib (V=0) 5 0.125497D+01 0.098632 0.227109 Vib (V=0) 6 0.122573D+01 0.088396 0.203540 Vib (V=0) 7 0.116036D+01 0.064591 0.148726 Vib (V=0) 8 0.110722D+01 0.044235 0.101855 Vib (V=0) 9 0.106712D+01 0.028212 0.064959 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.555586D+06 5.744751 13.227778 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002255 0.000020462 0.000005306 2 6 -0.000169205 0.000013927 -0.000059433 3 6 0.000033549 0.000059416 -0.000024976 4 6 0.000034245 -0.000060330 -0.000030221 5 6 -0.000182136 -0.000011417 -0.000062334 6 6 -0.000001151 -0.000024908 0.000010563 7 1 0.000000879 0.000012505 0.000009457 8 1 0.000029898 0.000009358 0.000005100 9 1 -0.000004501 -0.000011533 0.000009371 10 1 -0.000006356 0.000012430 0.000010038 11 1 0.000030048 -0.000009750 0.000004199 12 1 0.000001172 -0.000011708 0.000008299 13 6 0.000159375 -0.000192862 0.000052473 14 6 0.000100691 0.000040127 -0.000112731 15 6 0.000175702 0.000156255 0.000051514 16 1 -0.000013689 0.000034861 -0.000023567 17 1 -0.000013280 0.000016070 0.000028386 18 1 0.000032656 0.000015647 0.000013573 19 1 -0.000019539 -0.000040217 -0.000020294 20 8 -0.000036388 0.000086135 0.000052653 21 8 -0.000144724 -0.000114887 0.000067092 22 1 -0.000002043 0.000009518 0.000002564 23 1 -0.000002948 -0.000009098 0.000002967 ------------------------------------------------------------------- Cartesian Forces: Max 0.000192862 RMS 0.000064826 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000139670 RMS 0.000024118 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00211 0.00459 0.00671 0.01028 0.01349 Eigenvalues --- 0.01949 0.02187 0.02666 0.02735 0.03345 Eigenvalues --- 0.04044 0.04078 0.04170 0.04208 0.04368 Eigenvalues --- 0.04596 0.04872 0.05532 0.06181 0.06266 Eigenvalues --- 0.06808 0.06848 0.07879 0.08024 0.08349 Eigenvalues --- 0.08609 0.08884 0.09681 0.10140 0.10492 Eigenvalues --- 0.10914 0.11118 0.11308 0.11517 0.12554 Eigenvalues --- 0.16807 0.17170 0.20155 0.20528 0.22279 Eigenvalues --- 0.23593 0.24216 0.24850 0.24977 0.25923 Eigenvalues --- 0.26059 0.29337 0.30444 0.30758 0.32131 Eigenvalues --- 0.32852 0.32894 0.33118 0.33240 0.33923 Eigenvalues --- 0.33994 0.34085 0.34330 0.35172 0.36096 Eigenvalues --- 0.36190 0.39083 0.53799 Angle between quadratic step and forces= 50.25 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00021708 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85579 0.00002 0.00000 0.00010 0.00010 2.85588 R2 2.52708 -0.00003 0.00000 -0.00006 -0.00006 2.52702 R3 2.05261 0.00000 0.00000 0.00000 0.00000 2.05261 R4 2.94162 0.00003 0.00000 0.00029 0.00029 2.94191 R5 2.06757 -0.00001 0.00000 -0.00002 -0.00002 2.06755 R6 2.91927 -0.00014 0.00000 -0.00074 -0.00074 2.91853 R7 2.94111 -0.00002 0.00000 -0.00022 -0.00022 2.94089 R8 2.06736 0.00000 0.00000 0.00001 0.00001 2.06737 R9 2.07399 0.00000 0.00000 0.00000 0.00000 2.07399 R10 2.94161 0.00004 0.00000 0.00030 0.00030 2.94191 R11 2.06736 0.00000 0.00000 0.00001 0.00001 2.06737 R12 2.07399 0.00000 0.00000 0.00000 0.00000 2.07399 R13 2.85576 0.00002 0.00000 0.00012 0.00012 2.85588 R14 2.06758 -0.00001 0.00000 -0.00003 -0.00003 2.06755 R15 2.91934 -0.00014 0.00000 -0.00082 -0.00082 2.91853 R16 2.05261 0.00000 0.00000 0.00000 0.00000 2.05261 R17 2.94615 0.00005 0.00000 0.00065 0.00065 2.94681 R18 2.07946 0.00001 0.00000 0.00002 0.00002 2.07949 R19 2.69457 0.00000 0.00000 0.00007 0.00007 2.69464 R20 2.08981 -0.00002 0.00000 -0.00004 -0.00004 2.08978 R21 2.06653 -0.00001 0.00000 -0.00001 -0.00001 2.06653 R22 2.66434 -0.00003 0.00000 -0.00014 -0.00014 2.66421 R23 2.66469 -0.00013 0.00000 -0.00048 -0.00048 2.66421 R24 2.07949 0.00000 0.00000 0.00000 0.00000 2.07949 R25 2.69440 0.00005 0.00000 0.00024 0.00024 2.69464 A1 1.99959 0.00000 0.00000 0.00003 0.00003 1.99962 A2 2.11825 0.00001 0.00000 0.00011 0.00011 2.11836 A3 2.16522 -0.00002 0.00000 -0.00014 -0.00014 2.16508 A4 1.89143 0.00000 0.00000 -0.00017 -0.00017 1.89126 A5 1.96597 0.00000 0.00000 -0.00004 -0.00004 1.96593 A6 1.89320 0.00000 0.00000 0.00008 0.00008 1.89328 A7 1.93765 -0.00001 0.00000 -0.00032 -0.00032 1.93733 A8 1.85077 -0.00001 0.00000 0.00002 0.00002 1.85079 A9 1.92063 0.00002 0.00000 0.00044 0.00044 1.92106 A10 1.91056 0.00000 0.00000 0.00004 0.00004 1.91060 A11 1.90462 -0.00001 0.00000 -0.00021 -0.00021 1.90441 A12 1.91305 0.00000 0.00000 -0.00011 -0.00011 1.91295 A13 1.93621 0.00001 0.00000 0.00012 0.00012 1.93634 A14 1.93366 0.00001 0.00000 0.00014 0.00014 1.93380 A15 1.86507 0.00000 0.00000 0.00001 0.00001 1.86508 A16 1.91056 0.00000 0.00000 0.00004 0.00004 1.91060 A17 1.93621 0.00001 0.00000 0.00013 0.00013 1.93634 A18 1.93365 0.00001 0.00000 0.00015 0.00015 1.93380 A19 1.90465 -0.00001 0.00000 -0.00023 -0.00023 1.90441 A20 1.91304 0.00000 0.00000 -0.00010 -0.00010 1.91295 A21 1.86507 0.00000 0.00000 0.00001 0.00001 1.86508 A22 1.89143 0.00000 0.00000 -0.00017 -0.00017 1.89126 A23 1.93765 -0.00001 0.00000 -0.00032 -0.00032 1.93733 A24 1.85076 -0.00001 0.00000 0.00003 0.00003 1.85079 A25 1.96597 0.00000 0.00000 -0.00004 -0.00004 1.96593 A26 1.89322 0.00000 0.00000 0.00005 0.00005 1.89328 A27 1.92062 0.00001 0.00000 0.00045 0.00045 1.92106 A28 1.99959 0.00000 0.00000 0.00003 0.00003 1.99962 A29 2.16520 -0.00002 0.00000 -0.00012 -0.00012 2.16508 A30 2.11827 0.00001 0.00000 0.00009 0.00009 2.11836 A31 1.91237 0.00001 0.00000 -0.00002 -0.00002 1.91236 A32 1.92022 0.00002 0.00000 0.00053 0.00053 1.92075 A33 1.94541 0.00001 0.00000 0.00010 0.00010 1.94551 A34 1.94442 -0.00002 0.00000 -0.00045 -0.00045 1.94397 A35 1.82272 -0.00004 0.00000 -0.00028 -0.00028 1.82244 A36 1.91708 0.00002 0.00000 0.00007 0.00007 1.91715 A37 1.92371 0.00000 0.00000 -0.00002 -0.00002 1.92369 A38 1.92838 0.00003 0.00000 0.00030 0.00030 1.92869 A39 1.92845 0.00000 0.00000 0.00024 0.00024 1.92869 A40 1.90564 -0.00002 0.00000 -0.00020 -0.00020 1.90544 A41 1.90575 -0.00005 0.00000 -0.00031 -0.00031 1.90544 A42 1.87097 0.00003 0.00000 -0.00003 -0.00003 1.87094 A43 1.91232 0.00000 0.00000 0.00004 0.00004 1.91236 A44 1.92013 0.00002 0.00000 0.00062 0.00062 1.92075 A45 1.94553 0.00000 0.00000 -0.00002 -0.00002 1.94551 A46 1.94444 -0.00002 0.00000 -0.00047 -0.00047 1.94397 A47 1.82265 -0.00002 0.00000 -0.00021 -0.00021 1.82244 A48 1.91716 0.00001 0.00000 -0.00001 -0.00001 1.91715 A49 1.85324 0.00001 0.00000 0.00001 0.00001 1.85326 A50 1.85332 0.00000 0.00000 -0.00006 -0.00006 1.85326 D1 1.00282 0.00000 0.00000 0.00005 0.00005 1.00287 D2 -3.12956 -0.00001 0.00000 -0.00051 -0.00051 -3.13007 D3 -0.99914 0.00001 0.00000 0.00007 0.00007 -0.99906 D4 -2.15575 0.00000 0.00000 0.00024 0.00024 -2.15551 D5 -0.00495 -0.00001 0.00000 -0.00031 -0.00031 -0.00527 D6 2.12547 0.00001 0.00000 0.00027 0.00027 2.12574 D7 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D8 3.12410 0.00000 0.00000 0.00020 0.00020 3.12429 D9 -3.12412 0.00000 0.00000 -0.00018 -0.00018 -3.12430 D10 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D11 -0.94952 0.00000 0.00000 -0.00009 -0.00008 -0.94960 D12 1.17251 0.00000 0.00000 -0.00004 -0.00004 1.17247 D13 -3.07372 0.00000 0.00000 -0.00021 -0.00021 -3.07393 D14 -3.11732 0.00001 0.00000 0.00030 0.00030 -3.11702 D15 -0.99529 0.00001 0.00000 0.00034 0.00034 -0.99495 D16 1.04166 0.00000 0.00000 0.00017 0.00017 1.04183 D17 1.08008 0.00000 0.00000 -0.00006 -0.00006 1.08001 D18 -3.08108 0.00000 0.00000 -0.00002 -0.00002 -3.08110 D19 -1.04413 -0.00001 0.00000 -0.00019 -0.00019 -1.04432 D20 0.94721 -0.00001 0.00000 -0.00014 -0.00014 0.94707 D21 3.09062 -0.00001 0.00000 -0.00036 -0.00036 3.09025 D22 -1.06150 0.00003 0.00000 0.00016 0.00016 -1.06134 D23 -1.08120 -0.00001 0.00000 0.00002 0.00002 -1.08118 D24 1.06221 -0.00001 0.00000 -0.00021 -0.00021 1.06200 D25 -3.08990 0.00003 0.00000 0.00031 0.00031 -3.08959 D26 3.10508 0.00000 0.00000 0.00015 0.00015 3.10523 D27 -1.03470 -0.00001 0.00000 -0.00008 -0.00008 -1.03477 D28 1.09638 0.00003 0.00000 0.00044 0.00044 1.09682 D29 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D30 2.10287 -0.00001 0.00000 -0.00014 -0.00014 2.10273 D31 -2.11178 0.00000 0.00000 0.00005 0.00005 -2.11174 D32 -2.10293 0.00001 0.00000 0.00020 0.00020 -2.10273 D33 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D34 2.06852 0.00001 0.00000 0.00020 0.00020 2.06872 D35 2.11172 0.00000 0.00000 0.00002 0.00002 2.11174 D36 -2.06856 -0.00001 0.00000 -0.00016 -0.00016 -2.06872 D37 -0.00003 0.00000 0.00000 0.00002 0.00002 0.00000 D38 0.94958 0.00000 0.00000 0.00002 0.00002 0.94960 D39 3.11738 -0.00001 0.00000 -0.00036 -0.00036 3.11702 D40 -1.08003 0.00000 0.00000 0.00002 0.00002 -1.08001 D41 -1.17245 0.00000 0.00000 -0.00002 -0.00002 -1.17247 D42 0.99534 -0.00001 0.00000 -0.00039 -0.00039 0.99495 D43 3.08111 0.00000 0.00000 -0.00001 -0.00001 3.08110 D44 3.07377 0.00001 0.00000 0.00016 0.00016 3.07393 D45 -1.04162 0.00000 0.00000 -0.00022 -0.00022 -1.04183 D46 1.04415 0.00001 0.00000 0.00017 0.00017 1.04432 D47 -1.00280 0.00000 0.00000 -0.00007 -0.00007 -1.00287 D48 2.15574 0.00000 0.00000 -0.00023 -0.00023 2.15551 D49 3.12959 0.00001 0.00000 0.00049 0.00049 3.13007 D50 0.00495 0.00001 0.00000 0.00032 0.00032 0.00527 D51 0.99916 -0.00001 0.00000 -0.00010 -0.00010 0.99906 D52 -2.12549 -0.00001 0.00000 -0.00026 -0.00026 -2.12574 D53 1.08129 0.00000 0.00000 -0.00011 -0.00011 1.08118 D54 -1.06205 0.00001 0.00000 0.00005 0.00005 -1.06200 D55 3.08994 -0.00002 0.00000 -0.00035 -0.00035 3.08959 D56 -0.94712 0.00001 0.00000 0.00005 0.00005 -0.94707 D57 -3.09046 0.00001 0.00000 0.00021 0.00021 -3.09025 D58 1.06154 -0.00001 0.00000 -0.00020 -0.00020 1.06134 D59 -3.10500 0.00000 0.00000 -0.00023 -0.00023 -3.10523 D60 1.03485 0.00000 0.00000 -0.00007 -0.00007 1.03477 D61 -1.09634 -0.00002 0.00000 -0.00048 -0.00048 -1.09682 D62 -0.00007 0.00000 0.00000 0.00007 0.00007 0.00000 D63 2.12878 0.00002 0.00000 0.00056 0.00056 2.12934 D64 -2.08592 0.00001 0.00000 0.00019 0.00019 -2.08573 D65 -2.12905 -0.00002 0.00000 -0.00029 -0.00029 -2.12934 D66 -0.00021 0.00000 0.00000 0.00021 0.00021 0.00000 D67 2.06829 -0.00001 0.00000 -0.00017 -0.00017 2.06812 D68 2.08570 -0.00001 0.00000 0.00002 0.00002 2.08573 D69 -2.06864 0.00001 0.00000 0.00052 0.00052 -2.06812 D70 -0.00014 0.00000 0.00000 0.00014 0.00014 0.00000 D71 2.41132 -0.00001 0.00000 0.00017 0.00017 2.41149 D72 0.34798 0.00000 0.00000 0.00030 0.00030 0.34828 D73 -1.73898 0.00003 0.00000 0.00095 0.00095 -1.73803 D74 1.51240 0.00001 0.00000 -0.00036 -0.00036 1.51204 D75 -2.65234 0.00002 0.00000 -0.00032 -0.00032 -2.65266 D76 -0.58993 -0.00003 0.00000 -0.00081 -0.00081 -0.59074 D77 -1.51243 -0.00003 0.00000 0.00039 0.00039 -1.51204 D78 2.65220 -0.00001 0.00000 0.00046 0.00046 2.65266 D79 0.58987 0.00002 0.00000 0.00087 0.00087 0.59074 D80 -2.41100 0.00000 0.00000 -0.00049 -0.00049 -2.41149 D81 -0.34770 -0.00001 0.00000 -0.00058 -0.00058 -0.34828 D82 1.73928 -0.00004 0.00000 -0.00125 -0.00125 1.73803 Item Value Threshold Converged? Maximum Force 0.000140 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.000914 0.001800 YES RMS Displacement 0.000217 0.001200 YES Predicted change in Energy=-3.559088D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5112 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3373 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0862 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5566 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0941 -DE/DX = 0.0 ! ! R6 R(2,13) 1.5448 -DE/DX = -0.0001 ! ! R7 R(3,4) 1.5564 -DE/DX = 0.0 ! ! R8 R(3,9) 1.094 -DE/DX = 0.0 ! ! R9 R(3,23) 1.0975 -DE/DX = 0.0 ! ! R10 R(4,5) 1.5566 -DE/DX = 0.0 ! ! R11 R(4,10) 1.094 -DE/DX = 0.0 ! ! R12 R(4,22) 1.0975 -DE/DX = 0.0 ! ! R13 R(5,6) 1.5112 -DE/DX = 0.0 ! ! R14 R(5,11) 1.0941 -DE/DX = 0.0 ! ! R15 R(5,15) 1.5449 -DE/DX = -0.0001 ! ! R16 R(6,12) 1.0862 -DE/DX = 0.0 ! ! R17 R(13,15) 1.559 -DE/DX = 0.0001 ! ! R18 R(13,16) 1.1004 -DE/DX = 0.0 ! ! R19 R(13,20) 1.4259 -DE/DX = 0.0 ! ! R20 R(14,17) 1.1059 -DE/DX = 0.0 ! ! R21 R(14,18) 1.0936 -DE/DX = 0.0 ! ! R22 R(14,20) 1.4099 -DE/DX = 0.0 ! ! R23 R(14,21) 1.4101 -DE/DX = -0.0001 ! ! R24 R(15,19) 1.1004 -DE/DX = 0.0 ! ! R25 R(15,21) 1.4258 -DE/DX = 0.0001 ! ! A1 A(2,1,6) 114.568 -DE/DX = 0.0 ! ! A2 A(2,1,7) 121.3665 -DE/DX = 0.0 ! ! A3 A(6,1,7) 124.0577 -DE/DX = 0.0 ! ! A4 A(1,2,3) 108.3711 -DE/DX = 0.0 ! ! A5 A(1,2,8) 112.642 -DE/DX = 0.0 ! ! A6 A(1,2,13) 108.4721 -DE/DX = 0.0 ! ! A7 A(3,2,8) 111.0192 -DE/DX = 0.0 ! ! A8 A(3,2,13) 106.0414 -DE/DX = 0.0 ! ! A9 A(8,2,13) 110.0438 -DE/DX = 0.0 ! ! A10 A(2,3,4) 109.4669 -DE/DX = 0.0 ! ! A11 A(2,3,9) 109.1269 -DE/DX = 0.0 ! ! A12 A(2,3,23) 109.61 -DE/DX = 0.0 ! ! A13 A(4,3,9) 110.9368 -DE/DX = 0.0 ! ! A14 A(4,3,23) 110.7906 -DE/DX = 0.0 ! ! A15 A(9,3,23) 106.8608 -DE/DX = 0.0 ! ! A16 A(3,4,5) 109.4672 -DE/DX = 0.0 ! ! A17 A(3,4,10) 110.9365 -DE/DX = 0.0 ! ! A18 A(3,4,22) 110.7899 -DE/DX = 0.0 ! ! A19 A(5,4,10) 109.1282 -DE/DX = 0.0 ! ! A20 A(5,4,22) 109.6093 -DE/DX = 0.0 ! ! A21 A(10,4,22) 106.8608 -DE/DX = 0.0 ! ! A22 A(4,5,6) 108.3709 -DE/DX = 0.0 ! ! A23 A(4,5,11) 111.0194 -DE/DX = 0.0 ! ! A24 A(4,5,15) 106.0407 -DE/DX = 0.0 ! ! A25 A(6,5,11) 112.6418 -DE/DX = 0.0 ! ! A26 A(6,5,15) 108.4737 -DE/DX = 0.0 ! ! A27 A(11,5,15) 110.0431 -DE/DX = 0.0 ! ! A28 A(1,6,5) 114.5678 -DE/DX = 0.0 ! ! A29 A(1,6,12) 124.0567 -DE/DX = 0.0 ! ! A30 A(5,6,12) 121.3677 -DE/DX = 0.0 ! ! A31 A(2,13,15) 109.5708 -DE/DX = 0.0 ! ! A32 A(2,13,16) 110.0206 -DE/DX = 0.0 ! ! A33 A(2,13,20) 111.4639 -DE/DX = 0.0 ! ! A34 A(15,13,16) 111.4072 -DE/DX = 0.0 ! ! A35 A(15,13,20) 104.4342 -DE/DX = 0.0 ! ! A36 A(16,13,20) 109.8406 -DE/DX = 0.0 ! ! A37 A(17,14,18) 110.2205 -DE/DX = 0.0 ! ! A38 A(17,14,20) 110.4883 -DE/DX = 0.0 ! ! A39 A(17,14,21) 110.4918 -DE/DX = 0.0 ! ! A40 A(18,14,20) 109.1851 -DE/DX = 0.0 ! ! A41 A(18,14,21) 109.1913 -DE/DX = -0.0001 ! ! A42 A(20,14,21) 107.1988 -DE/DX = 0.0 ! ! A43 A(5,15,13) 109.5679 -DE/DX = 0.0 ! ! A44 A(5,15,19) 110.0154 -DE/DX = 0.0 ! ! A45 A(5,15,21) 111.4706 -DE/DX = 0.0 ! ! A46 A(13,15,19) 111.4084 -DE/DX = 0.0 ! ! A47 A(13,15,21) 104.4302 -DE/DX = 0.0 ! ! A48 A(19,15,21) 109.8452 -DE/DX = 0.0 ! ! A49 A(13,20,14) 106.1831 -DE/DX = 0.0 ! ! A50 A(14,21,15) 106.1872 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 57.4575 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -179.3108 -DE/DX = 0.0 ! ! D3 D(6,1,2,13) -57.2463 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) -123.5156 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) -0.2838 -DE/DX = 0.0 ! ! D6 D(7,1,2,13) 121.7807 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -0.0017 -DE/DX = 0.0 ! ! D8 D(2,1,6,12) 178.9975 -DE/DX = 0.0 ! ! D9 D(7,1,6,5) -178.9988 -DE/DX = 0.0 ! ! D10 D(7,1,6,12) 0.0004 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -54.4034 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) 67.1798 -DE/DX = 0.0 ! ! D13 D(1,2,3,23) -176.1114 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) -178.6093 -DE/DX = 0.0 ! ! D15 D(8,2,3,9) -57.0261 -DE/DX = 0.0 ! ! D16 D(8,2,3,23) 59.6828 -DE/DX = 0.0 ! ! D17 D(13,2,3,4) 61.8838 -DE/DX = 0.0 ! ! D18 D(13,2,3,9) -176.533 -DE/DX = 0.0 ! ! D19 D(13,2,3,23) -59.8241 -DE/DX = 0.0 ! ! D20 D(1,2,13,15) 54.2711 -DE/DX = 0.0 ! ! D21 D(1,2,13,16) 177.0792 -DE/DX = 0.0 ! ! D22 D(1,2,13,20) -60.8193 -DE/DX = 0.0 ! ! D23 D(3,2,13,15) -61.9479 -DE/DX = 0.0 ! ! D24 D(3,2,13,16) 60.8602 -DE/DX = 0.0 ! ! D25 D(3,2,13,20) -177.0383 -DE/DX = 0.0 ! ! D26 D(8,2,13,15) 177.908 -DE/DX = 0.0 ! ! D27 D(8,2,13,16) -59.2838 -DE/DX = 0.0 ! ! D28 D(8,2,13,20) 62.8177 -DE/DX = 0.0 ! ! D29 D(2,3,4,5) -0.0025 -DE/DX = 0.0 ! ! D30 D(2,3,4,10) 120.4856 -DE/DX = 0.0 ! ! D31 D(2,3,4,22) -120.9963 -DE/DX = 0.0 ! ! D32 D(9,3,4,5) -120.4888 -DE/DX = 0.0 ! ! D33 D(9,3,4,10) -0.0008 -DE/DX = 0.0 ! ! D34 D(9,3,4,22) 118.5173 -DE/DX = 0.0 ! ! D35 D(23,3,4,5) 120.9925 -DE/DX = 0.0 ! ! D36 D(23,3,4,10) -118.5195 -DE/DX = 0.0 ! ! D37 D(23,3,4,22) -0.0014 -DE/DX = 0.0 ! ! D38 D(3,4,5,6) 54.4072 -DE/DX = 0.0 ! ! D39 D(3,4,5,11) 178.6128 -DE/DX = 0.0 ! ! D40 D(3,4,5,15) -61.8814 -DE/DX = 0.0 ! ! D41 D(10,4,5,6) -67.1766 -DE/DX = 0.0 ! ! D42 D(10,4,5,11) 57.0291 -DE/DX = 0.0 ! ! D43 D(10,4,5,15) 176.5348 -DE/DX = 0.0 ! ! D44 D(22,4,5,6) 176.1141 -DE/DX = 0.0 ! ! D45 D(22,4,5,11) -59.6803 -DE/DX = 0.0 ! ! D46 D(22,4,5,15) 59.8254 -DE/DX = 0.0 ! ! D47 D(4,5,6,1) -57.456 -DE/DX = 0.0 ! ! D48 D(4,5,6,12) 123.5151 -DE/DX = 0.0 ! ! D49 D(11,5,6,1) 179.3123 -DE/DX = 0.0 ! ! D50 D(11,5,6,12) 0.2833 -DE/DX = 0.0 ! ! D51 D(15,5,6,1) 57.2476 -DE/DX = 0.0 ! ! D52 D(15,5,6,12) -121.7813 -DE/DX = 0.0 ! ! D53 D(4,5,15,13) 61.9532 -DE/DX = 0.0 ! ! D54 D(4,5,15,19) -60.851 -DE/DX = 0.0 ! ! D55 D(4,5,15,21) 177.0407 -DE/DX = 0.0 ! ! D56 D(6,5,15,13) -54.266 -DE/DX = 0.0 ! ! D57 D(6,5,15,19) -177.0703 -DE/DX = 0.0 ! ! D58 D(6,5,15,21) 60.8215 -DE/DX = 0.0 ! ! D59 D(11,5,15,13) -177.9033 -DE/DX = 0.0 ! ! D60 D(11,5,15,19) 59.2924 -DE/DX = 0.0 ! ! D61 D(11,5,15,21) -62.8158 -DE/DX = 0.0 ! ! D62 D(2,13,15,5) -0.0041 -DE/DX = 0.0 ! ! D63 D(2,13,15,19) 121.9699 -DE/DX = 0.0 ! ! D64 D(2,13,15,21) -119.5142 -DE/DX = 0.0 ! ! D65 D(16,13,15,5) -121.9858 -DE/DX = 0.0 ! ! D66 D(16,13,15,19) -0.0119 -DE/DX = 0.0 ! ! D67 D(16,13,15,21) 118.5041 -DE/DX = 0.0 ! ! D68 D(20,13,15,5) 119.5019 -DE/DX = 0.0 ! ! D69 D(20,13,15,19) -118.5242 -DE/DX = 0.0 ! ! D70 D(20,13,15,21) -0.0082 -DE/DX = 0.0 ! ! D71 D(2,13,20,14) 138.1583 -DE/DX = 0.0 ! ! D72 D(15,13,20,14) 19.9377 -DE/DX = 0.0 ! ! D73 D(16,13,20,14) -99.6364 -DE/DX = 0.0 ! ! D74 D(17,14,20,13) 86.6542 -DE/DX = 0.0 ! ! D75 D(18,14,20,13) -151.9678 -DE/DX = 0.0 ! ! D76 D(21,14,20,13) -33.8008 -DE/DX = 0.0 ! ! D77 D(17,14,21,15) -86.6557 -DE/DX = 0.0 ! ! D78 D(18,14,21,15) 151.9601 -DE/DX = 0.0 ! ! D79 D(20,14,21,15) 33.7971 -DE/DX = 0.0 ! ! D80 D(5,15,21,14) -138.1401 -DE/DX = 0.0 ! ! D81 D(13,15,21,14) -19.922 -DE/DX = 0.0 ! ! 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MEANS MORE THAN AN ORCHID FROM A FRIEND. Job cpu time: 0 days 0 hours 9 minutes 23.0 seconds. File lengths (MBytes): RWF= 101 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 15 13:23:58 2017.