Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3308. 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 01-Feb-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\ex2endoTSb3lyp.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity integr al=grid=ultrafine, ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=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=1,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=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; 1/5=1,11=1,14=-1,18=20,26=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 0.6008 -0.70474 1.45224 C 0.99132 -1.3568 0.29049 C 0.9898 1.35653 0.29136 C 0.60014 0.70323 1.45282 C -0.62255 -0.69926 -0.95623 H -0.29486 -1.4137 -1.68696 C -0.62255 0.70008 -0.95538 H -0.29569 1.41507 -1.68603 H 0.83506 2.42993 0.18982 H 0.83716 -2.43013 0.18777 C 2.08075 0.77202 -0.57389 H 2.01839 1.15828 -1.60803 H 3.05404 1.13776 -0.18159 C 2.08134 -0.77055 -0.57467 H 2.01874 -1.15582 -1.60918 H 3.05513 -1.13595 -0.18328 O -1.74903 -1.16436 -0.24438 O -1.74948 1.16415 -0.24329 C -2.40404 -0.00046 0.32815 H -3.44959 -0.00051 -0.00436 H -2.23772 -0.00099 1.41334 H 0.1382 1.24811 2.27082 H 0.13923 -1.25067 2.26977 Add virtual bond connecting atoms C5 and C2 Dist= 4.05D+00. Add virtual bond connecting atoms C7 and C3 Dist= 4.05D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3883 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.408 calculate D2E/DX2 analytically ! ! R3 R(1,23) 1.086 calculate D2E/DX2 analytically ! ! R4 R(2,5) 2.1427 calculate D2E/DX2 analytically ! ! R5 R(2,10) 1.0892 calculate D2E/DX2 analytically ! ! R6 R(2,14) 1.5101 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3884 calculate D2E/DX2 analytically ! ! R8 R(3,7) 2.1413 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.0892 calculate D2E/DX2 analytically ! ! R10 R(3,11) 1.5101 calculate D2E/DX2 analytically ! ! R11 R(4,22) 1.086 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.0732 calculate D2E/DX2 analytically ! ! R13 R(5,7) 1.3993 calculate D2E/DX2 analytically ! ! R14 R(5,17) 1.4114 calculate D2E/DX2 analytically ! ! R15 R(7,8) 1.0733 calculate D2E/DX2 analytically ! ! R16 R(7,18) 1.4115 calculate D2E/DX2 analytically ! ! R17 R(11,12) 1.1057 calculate D2E/DX2 analytically ! ! R18 R(11,13) 1.1113 calculate D2E/DX2 analytically ! ! R19 R(11,14) 1.5426 calculate D2E/DX2 analytically ! ! R20 R(14,15) 1.1057 calculate D2E/DX2 analytically ! ! R21 R(14,16) 1.1113 calculate D2E/DX2 analytically ! ! R22 R(17,19) 1.4531 calculate D2E/DX2 analytically ! ! R23 R(18,19) 1.453 calculate D2E/DX2 analytically ! ! R24 R(19,20) 1.0972 calculate D2E/DX2 analytically ! ! R25 R(19,21) 1.0979 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.0444 calculate D2E/DX2 analytically ! ! A2 A(2,1,23) 120.8897 calculate D2E/DX2 analytically ! ! A3 A(4,1,23) 120.1445 calculate D2E/DX2 analytically ! ! A4 A(1,2,5) 97.5212 calculate D2E/DX2 analytically ! ! A5 A(1,2,10) 120.1283 calculate D2E/DX2 analytically ! ! A6 A(1,2,14) 120.0095 calculate D2E/DX2 analytically ! ! A7 A(5,2,10) 98.1014 calculate D2E/DX2 analytically ! ! A8 A(5,2,14) 95.2319 calculate D2E/DX2 analytically ! ! A9 A(10,2,14) 115.5126 calculate D2E/DX2 analytically ! ! A10 A(4,3,7) 97.5558 calculate D2E/DX2 analytically ! ! A11 A(4,3,9) 120.1205 calculate D2E/DX2 analytically ! ! A12 A(4,3,11) 119.9955 calculate D2E/DX2 analytically ! ! A13 A(7,3,9) 98.098 calculate D2E/DX2 analytically ! ! A14 A(7,3,11) 95.2617 calculate D2E/DX2 analytically ! ! A15 A(9,3,11) 115.5089 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 118.0392 calculate D2E/DX2 analytically ! ! A17 A(1,4,22) 120.1483 calculate D2E/DX2 analytically ! ! A18 A(3,4,22) 120.8901 calculate D2E/DX2 analytically ! ! A19 A(2,5,6) 87.8167 calculate D2E/DX2 analytically ! ! A20 A(2,5,7) 107.8498 calculate D2E/DX2 analytically ! ! A21 A(2,5,17) 101.9213 calculate D2E/DX2 analytically ! ! A22 A(6,5,7) 131.7686 calculate D2E/DX2 analytically ! ! A23 A(6,5,17) 111.5761 calculate D2E/DX2 analytically ! ! A24 A(7,5,17) 109.2216 calculate D2E/DX2 analytically ! ! A25 A(3,7,5) 107.8739 calculate D2E/DX2 analytically ! ! A26 A(3,7,8) 87.8691 calculate D2E/DX2 analytically ! ! A27 A(3,7,18) 101.9257 calculate D2E/DX2 analytically ! ! A28 A(5,7,8) 131.7416 calculate D2E/DX2 analytically ! ! A29 A(5,7,18) 109.2128 calculate D2E/DX2 analytically ! ! A30 A(8,7,18) 111.5654 calculate D2E/DX2 analytically ! ! A31 A(3,11,12) 111.096 calculate D2E/DX2 analytically ! ! A32 A(3,11,13) 107.6413 calculate D2E/DX2 analytically ! ! A33 A(3,11,14) 112.8072 calculate D2E/DX2 analytically ! ! A34 A(12,11,13) 105.343 calculate D2E/DX2 analytically ! ! A35 A(12,11,14) 110.4194 calculate D2E/DX2 analytically ! ! A36 A(13,11,14) 109.2055 calculate D2E/DX2 analytically ! ! A37 A(2,14,11) 112.8088 calculate D2E/DX2 analytically ! ! A38 A(2,14,15) 111.0941 calculate D2E/DX2 analytically ! ! A39 A(2,14,16) 107.6429 calculate D2E/DX2 analytically ! ! A40 A(11,14,15) 110.4196 calculate D2E/DX2 analytically ! ! A41 A(11,14,16) 109.2059 calculate D2E/DX2 analytically ! ! A42 A(15,14,16) 105.341 calculate D2E/DX2 analytically ! ! A43 A(5,17,19) 107.1306 calculate D2E/DX2 analytically ! ! A44 A(7,18,19) 107.1302 calculate D2E/DX2 analytically ! ! A45 A(17,19,18) 106.4973 calculate D2E/DX2 analytically ! ! A46 A(17,19,20) 108.0665 calculate D2E/DX2 analytically ! ! A47 A(17,19,21) 108.7105 calculate D2E/DX2 analytically ! ! A48 A(18,19,20) 108.0674 calculate D2E/DX2 analytically ! ! A49 A(18,19,21) 108.7161 calculate D2E/DX2 analytically ! ! A50 A(20,19,21) 116.3555 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,5) -65.0908 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,10) -169.0348 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,14) 35.4231 calculate D2E/DX2 analytically ! ! D4 D(23,1,2,5) 103.939 calculate D2E/DX2 analytically ! ! D5 D(23,1,2,10) -0.005 calculate D2E/DX2 analytically ! ! D6 D(23,1,2,14) -155.5471 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 0.0147 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,22) 169.1232 calculate D2E/DX2 analytically ! ! D9 D(23,1,4,3) -169.1 calculate D2E/DX2 analytically ! ! D10 D(23,1,4,22) 0.0085 calculate D2E/DX2 analytically ! ! D11 D(1,2,5,6) -169.261 calculate D2E/DX2 analytically ! ! D12 D(1,2,5,7) 57.2637 calculate D2E/DX2 analytically ! ! D13 D(1,2,5,17) -57.6645 calculate D2E/DX2 analytically ! ! D14 D(10,2,5,6) -47.2426 calculate D2E/DX2 analytically ! ! D15 D(10,2,5,7) 179.2821 calculate D2E/DX2 analytically ! ! D16 D(10,2,5,17) 64.3539 calculate D2E/DX2 analytically ! ! D17 D(14,2,5,6) 69.495 calculate D2E/DX2 analytically ! ! D18 D(14,2,5,7) -63.9803 calculate D2E/DX2 analytically ! ! D19 D(14,2,5,17) -178.9085 calculate D2E/DX2 analytically ! ! D20 D(1,2,14,11) -33.699 calculate D2E/DX2 analytically ! ! D21 D(1,2,14,15) -158.3027 calculate D2E/DX2 analytically ! ! D22 D(1,2,14,16) 86.8473 calculate D2E/DX2 analytically ! ! D23 D(5,2,14,11) 68.1117 calculate D2E/DX2 analytically ! ! D24 D(5,2,14,15) -56.492 calculate D2E/DX2 analytically ! ! D25 D(5,2,14,16) -171.3421 calculate D2E/DX2 analytically ! ! D26 D(10,2,14,11) 169.6781 calculate D2E/DX2 analytically ! ! D27 D(10,2,14,15) 45.0745 calculate D2E/DX2 analytically ! ! D28 D(10,2,14,16) -69.7756 calculate D2E/DX2 analytically ! ! D29 D(7,3,4,1) 65.1088 calculate D2E/DX2 analytically ! ! D30 D(7,3,4,22) -103.9153 calculate D2E/DX2 analytically ! ! D31 D(9,3,4,1) 169.0684 calculate D2E/DX2 analytically ! ! D32 D(9,3,4,22) 0.0443 calculate D2E/DX2 analytically ! ! D33 D(11,3,4,1) -35.4581 calculate D2E/DX2 analytically ! ! D34 D(11,3,4,22) 155.5179 calculate D2E/DX2 analytically ! ! D35 D(4,3,7,5) -57.2497 calculate D2E/DX2 analytically ! ! D36 D(4,3,7,8) 169.2767 calculate D2E/DX2 analytically ! ! D37 D(4,3,7,18) 57.6799 calculate D2E/DX2 analytically ! ! D38 D(9,3,7,5) -179.2678 calculate D2E/DX2 analytically ! ! D39 D(9,3,7,8) 47.2586 calculate D2E/DX2 analytically ! ! D40 D(9,3,7,18) -64.3382 calculate D2E/DX2 analytically ! ! D41 D(11,3,7,5) 63.9928 calculate D2E/DX2 analytically ! ! D42 D(11,3,7,8) -69.4808 calculate D2E/DX2 analytically ! ! D43 D(11,3,7,18) 178.9224 calculate D2E/DX2 analytically ! ! D44 D(4,3,11,12) 158.3534 calculate D2E/DX2 analytically ! ! D45 D(4,3,11,13) -86.7941 calculate D2E/DX2 analytically ! ! D46 D(4,3,11,14) 33.7497 calculate D2E/DX2 analytically ! ! D47 D(7,3,11,12) 56.487 calculate D2E/DX2 analytically ! ! D48 D(7,3,11,13) 171.3396 calculate D2E/DX2 analytically ! ! D49 D(7,3,11,14) -68.1167 calculate D2E/DX2 analytically ! ! D50 D(9,3,11,12) -45.0901 calculate D2E/DX2 analytically ! ! D51 D(9,3,11,13) 69.7625 calculate D2E/DX2 analytically ! ! D52 D(9,3,11,14) -169.6938 calculate D2E/DX2 analytically ! ! D53 D(2,5,7,3) -0.0089 calculate D2E/DX2 analytically ! ! D54 D(2,5,7,8) 103.6056 calculate D2E/DX2 analytically ! ! D55 D(2,5,7,18) -110.0267 calculate D2E/DX2 analytically ! ! D56 D(6,5,7,3) -103.5383 calculate D2E/DX2 analytically ! ! D57 D(6,5,7,8) 0.0762 calculate D2E/DX2 analytically ! ! D58 D(6,5,7,18) 146.4439 calculate D2E/DX2 analytically ! ! D59 D(17,5,7,3) 109.9962 calculate D2E/DX2 analytically ! ! D60 D(17,5,7,8) -146.3894 calculate D2E/DX2 analytically ! ! D61 D(17,5,7,18) -0.0216 calculate D2E/DX2 analytically ! ! D62 D(2,5,17,19) 108.4048 calculate D2E/DX2 analytically ! ! D63 D(6,5,17,19) -159.21 calculate D2E/DX2 analytically ! ! D64 D(7,5,17,19) -5.5104 calculate D2E/DX2 analytically ! ! D65 D(3,7,18,19) -108.3962 calculate D2E/DX2 analytically ! ! D66 D(5,7,18,19) 5.545 calculate D2E/DX2 analytically ! ! D67 D(8,7,18,19) 159.1617 calculate D2E/DX2 analytically ! ! D68 D(3,11,14,2) -0.0286 calculate D2E/DX2 analytically ! ! D69 D(3,11,14,15) 124.9431 calculate D2E/DX2 analytically ! ! D70 D(3,11,14,16) -119.6765 calculate D2E/DX2 analytically ! ! D71 D(12,11,14,2) -125.0014 calculate D2E/DX2 analytically ! ! D72 D(12,11,14,15) -0.0298 calculate D2E/DX2 analytically ! ! D73 D(12,11,14,16) 115.3507 calculate D2E/DX2 analytically ! ! D74 D(13,11,14,2) 119.616 calculate D2E/DX2 analytically ! ! D75 D(13,11,14,15) -115.4123 calculate D2E/DX2 analytically ! ! D76 D(13,11,14,16) -0.0319 calculate D2E/DX2 analytically ! ! D77 D(5,17,19,18) 8.7375 calculate D2E/DX2 analytically ! ! D78 D(5,17,19,20) 124.6396 calculate D2E/DX2 analytically ! ! D79 D(5,17,19,21) -108.2395 calculate D2E/DX2 analytically ! ! D80 D(7,18,19,17) -8.7503 calculate D2E/DX2 analytically ! ! D81 D(7,18,19,20) -124.6518 calculate D2E/DX2 analytically ! ! D82 D(7,18,19,21) 108.2231 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.600801 -0.704739 1.452242 2 6 0 0.991324 -1.356798 0.290485 3 6 0 0.989798 1.356534 0.291359 4 6 0 0.600140 0.703229 1.452817 5 6 0 -0.622546 -0.699257 -0.956232 6 1 0 -0.294862 -1.413698 -1.686958 7 6 0 -0.622553 0.700080 -0.955384 8 1 0 -0.295691 1.415073 -1.686028 9 1 0 0.835059 2.429934 0.189819 10 1 0 0.837155 -2.430134 0.187771 11 6 0 2.080746 0.772017 -0.573892 12 1 0 2.018388 1.158278 -1.608032 13 1 0 3.054038 1.137759 -0.181587 14 6 0 2.081338 -0.770552 -0.574674 15 1 0 2.018738 -1.155819 -1.609178 16 1 0 3.055129 -1.135953 -0.183281 17 8 0 -1.749033 -1.164356 -0.244380 18 8 0 -1.749483 1.164145 -0.243287 19 6 0 -2.404039 -0.000463 0.328154 20 1 0 -3.449592 -0.000510 -0.004357 21 1 0 -2.237719 -0.000994 1.413340 22 1 0 0.138203 1.248113 2.270815 23 1 0 0.139229 -1.250672 2.269771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388297 0.000000 3 C 2.397460 2.713333 0.000000 4 C 1.407968 2.397447 1.388390 0.000000 5 C 2.701362 2.142718 2.895240 3.043919 0.000000 6 H 3.340571 2.359617 3.638444 3.891092 1.073202 7 C 3.044138 2.896124 2.141256 2.700818 1.399337 8 H 3.891791 3.639544 2.359230 3.340896 2.260493 9 H 3.387442 3.791292 1.089239 2.152176 3.637290 10 H 2.152147 1.089205 3.791159 3.387400 2.536810 11 C 2.911402 2.542802 1.510128 2.510871 3.101390 12 H 3.853007 3.314338 2.169099 3.404011 3.293905 13 H 3.475999 3.271155 2.128997 2.980219 4.182341 14 C 2.510918 1.510071 2.542827 2.911477 2.731604 15 H 3.403867 2.169030 3.314012 3.852829 2.758835 16 H 2.980706 2.128971 3.271600 3.476547 3.783312 17 O 2.934535 2.798691 3.760731 3.447748 1.411391 18 O 3.448388 3.761926 2.797592 2.934270 2.291407 19 C 3.284607 3.656440 3.655260 3.284074 2.304708 20 H 4.361571 4.652761 4.651580 4.361070 3.063740 21 H 2.924716 3.677734 3.676763 2.924198 2.951479 22 H 2.167415 3.381580 2.157595 1.086004 3.845104 23 H 1.086023 2.157522 3.381583 2.167391 3.360276 6 7 8 9 10 6 H 0.000000 7 C 2.260672 0.000000 8 H 2.828771 1.073263 0.000000 9 H 4.424084 2.535452 2.413988 0.000000 10 H 2.414376 3.638103 4.424938 4.860069 0.000000 11 C 3.414642 2.731032 2.701448 2.209905 3.518582 12 H 3.460118 2.758707 2.329590 2.499929 4.182932 13 H 4.471153 3.782545 3.682517 2.594519 4.216735 14 C 2.701322 3.101407 3.415016 3.518632 2.209870 15 H 2.329227 3.293665 3.460054 4.182716 2.499809 16 H 3.682476 4.182404 4.471462 4.217045 2.594608 17 O 2.063448 2.291420 3.293024 4.448031 2.911583 18 O 3.293233 1.411527 2.063487 2.910268 4.449196 19 C 3.241379 2.304761 3.241266 4.051879 4.053190 20 H 3.844550 3.063891 3.844344 4.929807 4.931144 21 H 3.922024 2.951461 3.922091 4.104678 4.105800 22 H 4.789233 3.359680 3.984062 2.492560 4.284519 23 H 3.983807 3.845435 4.789958 4.284535 2.492580 11 12 13 14 15 11 C 0.000000 12 H 1.105682 0.000000 13 H 1.111291 1.762878 0.000000 14 C 1.542569 2.189104 2.177685 0.000000 15 H 2.189113 2.314097 2.893158 1.105689 0.000000 16 H 2.177693 2.892792 2.273713 1.111294 1.762862 17 O 4.304106 4.631159 5.326647 3.864702 4.007349 18 O 3.864417 4.007420 4.803990 4.304423 4.631132 19 C 4.639365 4.964812 5.598749 4.639692 4.964782 20 H 5.613003 5.814926 6.604867 5.613325 5.814879 21 H 4.816199 5.346686 5.642982 4.816500 5.346650 22 H 3.477427 4.311452 3.811633 3.993443 4.936562 23 H 3.993392 4.936764 4.495539 3.477524 4.311357 16 17 18 19 20 16 H 0.000000 17 O 4.804634 0.000000 18 O 5.327133 2.328501 0.000000 19 C 5.599412 1.453092 1.453031 0.000000 20 H 6.605501 2.074620 2.074579 1.097153 0.000000 21 H 5.643720 2.083329 2.083347 1.097858 1.865074 22 H 4.496089 3.963316 3.145015 3.434511 4.428063 23 H 3.812230 3.145463 3.964093 3.435275 4.428792 21 22 23 21 H 0.000000 22 H 2.817896 0.000000 23 H 2.818697 2.498785 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 0.600801 -0.704739 1.452242 2 6 0 0.991324 -1.356798 0.290485 3 6 0 0.989798 1.356534 0.291359 4 6 0 0.600140 0.703229 1.452817 5 6 0 -0.622546 -0.699257 -0.956232 6 1 0 -0.294862 -1.413698 -1.686958 7 6 0 -0.622553 0.700080 -0.955384 8 1 0 -0.295691 1.415073 -1.686028 9 1 0 0.835059 2.429934 0.189819 10 1 0 0.837155 -2.430134 0.187771 11 6 0 2.080746 0.772017 -0.573892 12 1 0 2.018388 1.158278 -1.608032 13 1 0 3.054038 1.137759 -0.181587 14 6 0 2.081338 -0.770552 -0.574674 15 1 0 2.018738 -1.155819 -1.609178 16 1 0 3.055129 -1.135953 -0.183281 17 8 0 -1.749033 -1.164356 -0.244380 18 8 0 -1.749483 1.164145 -0.243287 19 6 0 -2.404039 -0.000463 0.328154 20 1 0 -3.449592 -0.000510 -0.004357 21 1 0 -2.237719 -0.000994 1.413340 22 1 0 0.138203 1.248113 2.270815 23 1 0 0.139229 -1.250672 2.269771 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533717 1.0814047 0.9942659 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 658.6013871737 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= 9.76D-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=164757679. 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) = -500.485119320 A.U. after 15 cycles NFock= 15 Conv=0.36D-08 -V/T= 2.0095 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 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= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.23D-01 1.34D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.15D-02 4.17D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.71D-04 1.82D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 4.92D-07 9.14D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 6.26D-10 3.32D-06. 51 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 5.07D-13 8.54D-08. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 3.89D-16 2.79D-09. InvSVY: IOpt=1 It= 1 EMax= 7.22D-16 Solved reduced A of dimension 384 with 72 vectors. 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 -- -19.16393 -19.16388 -10.28646 -10.24268 -10.24215 Alpha occ. eigenvalues -- -10.18714 -10.18712 -10.18683 -10.18667 -10.16897 Alpha occ. eigenvalues -- -10.16846 -1.08230 -0.99339 -0.83719 -0.75777 Alpha occ. eigenvalues -- -0.73812 -0.73394 -0.63860 -0.60826 -0.60505 Alpha occ. eigenvalues -- -0.58893 -0.52807 -0.50099 -0.49187 -0.47368 Alpha occ. eigenvalues -- -0.45584 -0.44311 -0.42538 -0.41044 -0.39915 Alpha occ. eigenvalues -- -0.39271 -0.38372 -0.36042 -0.35581 -0.34229 Alpha occ. eigenvalues -- -0.33182 -0.32312 -0.31942 -0.27336 -0.19884 Alpha occ. eigenvalues -- -0.18687 Alpha virt. eigenvalues -- 0.00593 0.01910 0.07806 0.10109 0.10697 Alpha virt. eigenvalues -- 0.11331 0.12969 0.13653 0.14143 0.14559 Alpha virt. eigenvalues -- 0.16578 0.17116 0.17747 0.18604 0.19400 Alpha virt. eigenvalues -- 0.20106 0.20492 0.24264 0.24355 0.24620 Alpha virt. eigenvalues -- 0.30903 0.31326 0.32775 0.36082 0.43472 Alpha virt. eigenvalues -- 0.46752 0.47745 0.49765 0.50620 0.52494 Alpha virt. eigenvalues -- 0.53579 0.53751 0.56729 0.56856 0.57741 Alpha virt. eigenvalues -- 0.58339 0.60443 0.64147 0.65226 0.65947 Alpha virt. eigenvalues -- 0.68820 0.70220 0.72662 0.74491 0.77438 Alpha virt. eigenvalues -- 0.77590 0.80107 0.81625 0.83722 0.83793 Alpha virt. eigenvalues -- 0.84857 0.84877 0.86325 0.86490 0.88049 Alpha virt. eigenvalues -- 0.88423 0.89238 0.89324 0.90782 0.93822 Alpha virt. eigenvalues -- 0.94483 0.95440 0.96256 0.98252 1.02986 Alpha virt. eigenvalues -- 1.06445 1.08625 1.12204 1.14491 1.14720 Alpha virt. eigenvalues -- 1.19657 1.22470 1.23176 1.24548 1.29742 Alpha virt. eigenvalues -- 1.34487 1.37465 1.43126 1.44012 1.46356 Alpha virt. eigenvalues -- 1.47634 1.48044 1.54389 1.58073 1.63309 Alpha virt. eigenvalues -- 1.65280 1.65750 1.71055 1.72673 1.75630 Alpha virt. eigenvalues -- 1.76378 1.78709 1.85411 1.86717 1.89052 Alpha virt. eigenvalues -- 1.90426 1.93703 1.97109 1.98523 1.99432 Alpha virt. eigenvalues -- 2.01697 2.02783 2.02906 2.07052 2.09495 Alpha virt. eigenvalues -- 2.12020 2.15212 2.17241 2.19873 2.24158 Alpha virt. eigenvalues -- 2.24887 2.28818 2.29746 2.31931 2.32810 Alpha virt. eigenvalues -- 2.36712 2.40699 2.41052 2.44795 2.45853 Alpha virt. eigenvalues -- 2.46222 2.51505 2.54845 2.59468 2.63289 Alpha virt. eigenvalues -- 2.65851 2.68554 2.69546 2.70091 2.73518 Alpha virt. eigenvalues -- 2.75551 2.83976 2.85337 2.86958 2.93929 Alpha virt. eigenvalues -- 3.12533 3.13296 4.01600 4.11845 4.15136 Alpha virt. eigenvalues -- 4.24720 4.28718 4.38998 4.42129 4.46474 Alpha virt. eigenvalues -- 4.52189 4.64570 4.89269 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.882401 0.528078 -0.040468 0.551360 -0.021639 0.000163 2 C 0.528078 5.034114 -0.023542 -0.040503 0.159026 -0.034813 3 C -0.040468 -0.023542 5.034293 0.527901 -0.012664 0.002270 4 C 0.551360 -0.040503 0.527901 4.882875 -0.036120 0.001388 5 C -0.021639 0.159026 -0.012664 -0.036120 4.931872 0.367988 6 H 0.000163 -0.034813 0.002270 0.001388 0.367988 0.562637 7 C -0.036032 -0.012624 0.159199 -0.021754 0.471487 -0.040681 8 H 0.001384 0.002268 -0.034879 0.000177 -0.040665 -0.001620 9 H 0.006848 0.000279 0.361974 -0.036892 0.001642 -0.000062 10 H -0.036896 0.361983 0.000278 0.006848 -0.014477 -0.000540 11 C -0.029294 -0.038530 0.365836 -0.024934 -0.012999 0.000145 12 H 0.000770 0.002023 -0.039157 0.004052 0.000642 -0.000586 13 H 0.002368 0.002068 -0.033009 -0.006296 0.000493 0.000025 14 C -0.024944 0.365966 -0.038496 -0.029312 -0.025081 -0.002551 15 H 0.004049 -0.039157 0.002016 0.000771 -0.006431 0.008629 16 H -0.006291 -0.033042 0.002077 0.002365 0.002907 -0.000344 17 O 0.003093 -0.032940 -0.000169 0.002965 0.226627 -0.034812 18 O 0.002943 -0.000163 -0.033005 0.003099 -0.036300 0.002058 19 C -0.000111 0.000365 0.000364 -0.000103 -0.053331 0.005553 20 H 0.000461 -0.000134 -0.000134 0.000462 0.004153 0.000066 21 H -0.000759 0.001400 0.001405 -0.000766 0.003755 -0.000344 22 H -0.050658 0.005936 -0.050514 0.368955 0.000523 0.000013 23 H 0.368947 -0.050519 0.005936 -0.050677 0.000659 -0.000176 7 8 9 10 11 12 1 C -0.036032 0.001384 0.006848 -0.036896 -0.029294 0.000770 2 C -0.012624 0.002268 0.000279 0.361983 -0.038530 0.002023 3 C 0.159199 -0.034879 0.361974 0.000278 0.365836 -0.039157 4 C -0.021754 0.000177 -0.036892 0.006848 -0.024934 0.004052 5 C 0.471487 -0.040665 0.001642 -0.014477 -0.012999 0.000642 6 H -0.040681 -0.001620 -0.000062 -0.000540 0.000145 -0.000586 7 C 4.932092 0.367978 -0.014521 0.001635 -0.025207 -0.006419 8 H 0.367978 0.562716 -0.000550 -0.000062 -0.002546 0.008628 9 H -0.014521 -0.000550 0.607347 -0.000004 -0.051154 -0.001365 10 H 0.001635 -0.000062 -0.000004 0.607352 0.005494 -0.000179 11 C -0.025207 -0.002546 -0.051154 0.005494 5.086198 0.359007 12 H -0.006419 0.008628 -0.001365 -0.000179 0.359007 0.627248 13 H 0.002913 -0.000344 -0.000899 -0.000119 0.363279 -0.042671 14 C -0.012970 0.000140 0.005493 -0.051176 0.334336 -0.030678 15 H 0.000641 -0.000586 -0.000179 -0.001367 -0.030669 -0.012253 16 H 0.000493 0.000025 -0.000119 -0.000895 -0.035453 0.004904 17 O -0.036307 0.002058 -0.000020 0.001668 0.000257 -0.000005 18 O 0.226577 -0.034812 0.001672 -0.000020 0.000869 0.000186 19 C -0.053347 0.005551 -0.000119 -0.000118 -0.000034 -0.000011 20 H 0.004162 0.000066 0.000001 0.000001 0.000005 0.000000 21 H 0.003744 -0.000345 -0.000006 -0.000006 -0.000039 -0.000003 22 H 0.000656 -0.000176 -0.007363 -0.000140 0.005175 -0.000175 23 H 0.000524 0.000013 -0.000140 -0.007365 -0.000132 0.000015 13 14 15 16 17 18 1 C 0.002368 -0.024944 0.004049 -0.006291 0.003093 0.002943 2 C 0.002068 0.365966 -0.039157 -0.033042 -0.032940 -0.000163 3 C -0.033009 -0.038496 0.002016 0.002077 -0.000169 -0.033005 4 C -0.006296 -0.029312 0.000771 0.002365 0.002965 0.003099 5 C 0.000493 -0.025081 -0.006431 0.002907 0.226627 -0.036300 6 H 0.000025 -0.002551 0.008629 -0.000344 -0.034812 0.002058 7 C 0.002913 -0.012970 0.000641 0.000493 -0.036307 0.226577 8 H -0.000344 0.000140 -0.000586 0.000025 0.002058 -0.034812 9 H -0.000899 0.005493 -0.000179 -0.000119 -0.000020 0.001672 10 H -0.000119 -0.051176 -0.001367 -0.000895 0.001668 -0.000020 11 C 0.363279 0.334336 -0.030669 -0.035453 0.000257 0.000869 12 H -0.042671 -0.030678 -0.012253 0.004904 -0.000005 0.000186 13 H 0.608913 -0.035432 0.004905 -0.011030 -0.000001 -0.000042 14 C -0.035432 5.085967 0.359015 0.363303 0.000863 0.000256 15 H 0.004905 0.359015 0.627271 -0.042690 0.000186 -0.000005 16 H -0.011030 0.363303 -0.042690 0.608958 -0.000042 -0.000001 17 O -0.000001 0.000863 0.000186 -0.000042 8.234533 -0.040875 18 O -0.000042 0.000256 -0.000005 -0.000001 -0.040875 8.234666 19 C 0.000001 -0.000034 -0.000011 0.000001 0.250611 0.250671 20 H 0.000000 0.000005 0.000000 0.000000 -0.037539 -0.037550 21 H 0.000002 -0.000039 -0.000003 0.000002 -0.044657 -0.044658 22 H -0.000024 -0.000131 0.000015 0.000005 -0.000046 0.000096 23 H 0.000005 0.005177 -0.000175 -0.000024 0.000092 -0.000046 19 20 21 22 23 1 C -0.000111 0.000461 -0.000759 -0.050658 0.368947 2 C 0.000365 -0.000134 0.001400 0.005936 -0.050519 3 C 0.000364 -0.000134 0.001405 -0.050514 0.005936 4 C -0.000103 0.000462 -0.000766 0.368955 -0.050677 5 C -0.053331 0.004153 0.003755 0.000523 0.000659 6 H 0.005553 0.000066 -0.000344 0.000013 -0.000176 7 C -0.053347 0.004162 0.003744 0.000656 0.000524 8 H 0.005551 0.000066 -0.000345 -0.000176 0.000013 9 H -0.000119 0.000001 -0.000006 -0.007363 -0.000140 10 H -0.000118 0.000001 -0.000006 -0.000140 -0.007365 11 C -0.000034 0.000005 -0.000039 0.005175 -0.000132 12 H -0.000011 0.000000 -0.000003 -0.000175 0.000015 13 H 0.000001 0.000000 0.000002 -0.000024 0.000005 14 C -0.000034 0.000005 -0.000039 -0.000131 0.005177 15 H -0.000011 0.000000 -0.000003 0.000015 -0.000175 16 H 0.000001 0.000000 0.000002 0.000005 -0.000024 17 O 0.250611 -0.037539 -0.044657 -0.000046 0.000092 18 O 0.250671 -0.037550 -0.044658 0.000096 -0.000046 19 C 4.669246 0.355659 0.361533 -0.000235 -0.000234 20 H 0.355659 0.620096 -0.059681 -0.000005 -0.000005 21 H 0.361533 -0.059681 0.626085 0.001127 0.001127 22 H -0.000235 -0.000005 0.001127 0.612689 -0.007234 23 H -0.000234 -0.000005 0.001127 -0.007234 0.612721 Mulliken charges: 1 1 C -0.105772 2 C -0.157539 3 C -0.157510 4 C -0.105861 5 C 0.087933 6 H 0.165593 7 C 0.087762 8 H 0.165580 9 H 0.128134 10 H 0.128104 11 C -0.269612 12 H 0.126026 13 H 0.144893 14 C -0.269677 15 H 0.126029 16 H 0.144889 17 O -0.495541 18 O -0.495617 19 C 0.208130 20 H 0.149910 21 H 0.151126 22 H 0.121510 23 H 0.121510 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015738 2 C -0.029435 3 C -0.029376 4 C 0.015649 5 C 0.253527 7 C 0.253342 11 C 0.001306 14 C 0.001241 17 O -0.495541 18 O -0.495617 19 C 0.509166 APT charges: 1 1 C -0.497294 2 C -0.482097 3 C -0.482229 4 C -0.497462 5 C -0.353662 6 H 0.483161 7 C -0.353803 8 H 0.483265 9 H 0.466468 10 H 0.466481 11 C -0.945889 12 H 0.407850 13 H 0.558090 14 C -0.945933 15 H 0.407754 16 H 0.558177 17 O -0.332900 18 O -0.333108 19 C -0.524149 20 H 0.634365 21 H 0.304462 22 H 0.489215 23 H 0.489237 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.008058 2 C -0.015616 3 C -0.015761 4 C -0.008247 5 C 0.129500 7 C 0.129462 11 C 0.020051 14 C 0.019998 17 O -0.332900 18 O -0.333108 19 C 0.414678 Electronic spatial extent (au): = 1410.9194 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4377 Y= 0.0000 Z= -0.6647 Tot= 0.7959 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.6251 YY= -66.2824 ZZ= -62.7799 XY= 0.0026 XZ= -3.8731 YZ= -0.0025 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0626 YY= -1.7199 ZZ= 1.7825 XY= 0.0026 XZ= -3.8731 YZ= -0.0025 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -26.3749 YYY= 0.0031 ZZZ= -3.1482 XYY= 4.3861 XXY= -0.0085 XXZ= 2.3014 XZZ= -9.8004 YZZ= -0.0042 YYZ= -2.9603 XYZ= 0.0072 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -947.7341 YYYY= -455.1765 ZZZZ= -374.2012 XXXY= 0.0327 XXXZ= -9.5888 YYYX= -0.0081 YYYZ= -0.0028 ZZZX= -10.5886 ZZZY= 0.0034 XXYY= -266.3877 XXZZ= -239.5928 YYZZ= -133.2990 XXYZ= -0.0014 YYXZ= -2.6227 ZZXY= -0.0010 N-N= 6.586013871737D+02 E-N=-2.482271852386D+03 KE= 4.957891682236D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 158.806 -0.021 173.588 16.433 0.022 165.685 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004939463 0.015279653 0.013708348 2 6 -0.011017308 0.001651968 -0.018273938 3 6 -0.011007871 -0.001639933 -0.018262152 4 6 0.004980470 -0.015265703 0.013690580 5 6 -0.004293290 -0.014658224 0.020486377 6 1 -0.000363339 0.003913743 -0.011787824 7 6 -0.004286773 0.014644407 0.020486801 8 1 -0.000359873 -0.003919248 -0.011763284 9 1 0.001654897 0.000144951 0.003613365 10 1 0.001652106 -0.000167909 0.003614906 11 6 0.014050860 0.008927970 -0.000082829 12 1 -0.000770753 0.000219049 0.004948197 13 1 -0.005674919 -0.002513964 -0.003758397 14 6 0.014051018 -0.008911863 -0.000110431 15 1 -0.000764891 -0.000224670 0.004950950 16 1 -0.005672529 0.002515342 -0.003755119 17 8 -0.003994635 0.018073086 -0.000460152 18 8 -0.003988147 -0.018079250 -0.000483513 19 6 0.022883901 0.000017101 -0.021286474 20 1 -0.000565312 -0.000004668 0.007630253 21 1 -0.008497985 -0.000001626 -0.002826072 22 1 -0.001481549 0.000388306 -0.000136810 23 1 -0.001473540 -0.000388517 -0.000142778 ------------------------------------------------------------------- Cartesian Forces: Max 0.022883901 RMS 0.009299756 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015476482 RMS 0.003591763 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.04160 0.00022 0.00190 0.00241 0.00411 Eigenvalues --- 0.01345 0.01408 0.01498 0.01582 0.02299 Eigenvalues --- 0.02372 0.02529 0.02905 0.03345 0.03487 Eigenvalues --- 0.03606 0.04080 0.04375 0.04645 0.05189 Eigenvalues --- 0.05195 0.05539 0.07205 0.07277 0.07504 Eigenvalues --- 0.07651 0.07883 0.08526 0.09267 0.09516 Eigenvalues --- 0.09585 0.10108 0.10658 0.10979 0.11817 Eigenvalues --- 0.11896 0.12700 0.14578 0.18653 0.19123 Eigenvalues --- 0.23562 0.25504 0.25894 0.26151 0.28653 Eigenvalues --- 0.29815 0.29993 0.30413 0.31515 0.31910 Eigenvalues --- 0.32176 0.32741 0.33970 0.35268 0.35276 Eigenvalues --- 0.35974 0.36063 0.37418 0.38794 0.39132 Eigenvalues --- 0.41545 0.41729 0.43886 Eigenvectors required to have negative eigenvalues: R8 R4 D60 D58 D67 1 -0.55212 -0.55162 0.18633 -0.18632 -0.14240 D63 R13 D33 D3 D34 1 0.14227 0.13193 -0.12185 0.12179 -0.12043 RFO step: Lambda0=4.223404534D-03 Lambda=-1.19705160D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.745 Iteration 1 RMS(Cart)= 0.03929312 RMS(Int)= 0.00049659 Iteration 2 RMS(Cart)= 0.00048866 RMS(Int)= 0.00016074 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00016074 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62350 0.01193 0.00000 -0.00447 -0.00461 2.61889 R2 2.66067 -0.01158 0.00000 0.00277 0.00248 2.66316 R3 2.05229 0.00071 0.00000 0.00191 0.00191 2.05420 R4 4.04915 0.00083 0.00000 0.18335 0.18347 4.23262 R5 2.05830 -0.00041 0.00000 -0.00072 -0.00072 2.05758 R6 2.85362 0.00362 0.00000 0.00566 0.00562 2.85924 R7 2.62368 0.01191 0.00000 -0.00454 -0.00468 2.61899 R8 4.04639 0.00083 0.00000 0.18387 0.18399 4.23038 R9 2.05836 -0.00043 0.00000 -0.00076 -0.00076 2.05760 R10 2.85373 0.00361 0.00000 0.00561 0.00556 2.85929 R11 2.05225 0.00072 0.00000 0.00193 0.00193 2.05418 R12 2.02806 0.00531 0.00000 0.00890 0.00890 2.03695 R13 2.64436 0.00248 0.00000 -0.02289 -0.02274 2.62163 R14 2.66714 -0.00893 0.00000 -0.03073 -0.03081 2.63633 R15 2.02817 0.00529 0.00000 0.00884 0.00884 2.03701 R16 2.66740 -0.00893 0.00000 -0.03081 -0.03089 2.63651 R17 2.08944 -0.00451 0.00000 -0.01015 -0.01015 2.07929 R18 2.10004 -0.00712 0.00000 -0.01745 -0.01745 2.08258 R19 2.91503 0.00339 0.00000 0.01877 0.01866 2.93369 R20 2.08945 -0.00451 0.00000 -0.01016 -0.01016 2.07929 R21 2.10004 -0.00712 0.00000 -0.01745 -0.01745 2.08259 R22 2.74595 -0.01548 0.00000 -0.04369 -0.04349 2.70246 R23 2.74583 -0.01548 0.00000 -0.04366 -0.04345 2.70238 R24 2.07332 -0.00177 0.00000 0.00231 0.00231 2.07563 R25 2.07465 -0.00408 0.00000 -0.00195 -0.00195 2.07270 A1 2.06026 -0.00029 0.00000 0.00497 0.00482 2.06508 A2 2.10992 -0.00012 0.00000 -0.00753 -0.00761 2.10231 A3 2.09692 0.00015 0.00000 -0.00214 -0.00225 2.09466 A4 1.70207 0.00252 0.00000 0.00321 0.00323 1.70529 A5 2.09663 -0.00076 0.00000 -0.00756 -0.00770 2.08893 A6 2.09456 0.00006 0.00000 0.00585 0.00600 2.10056 A7 1.71219 0.00001 0.00000 0.00314 0.00333 1.71552 A8 1.66211 0.00102 0.00000 -0.01264 -0.01280 1.64931 A9 2.01608 -0.00078 0.00000 0.00427 0.00426 2.02034 A10 1.70267 0.00252 0.00000 0.00311 0.00312 1.70579 A11 2.09650 -0.00077 0.00000 -0.00751 -0.00766 2.08884 A12 2.09432 0.00006 0.00000 0.00591 0.00606 2.10038 A13 1.71213 0.00002 0.00000 0.00309 0.00327 1.71541 A14 1.66263 0.00102 0.00000 -0.01274 -0.01290 1.64973 A15 2.01601 -0.00079 0.00000 0.00428 0.00427 2.02028 A16 2.06017 -0.00030 0.00000 0.00497 0.00481 2.06498 A17 2.09698 0.00015 0.00000 -0.00217 -0.00229 2.09470 A18 2.10993 -0.00011 0.00000 -0.00750 -0.00759 2.10234 A19 1.53269 0.00227 0.00000 0.00142 0.00059 1.53328 A20 1.88233 -0.00062 0.00000 -0.00884 -0.00862 1.87371 A21 1.77886 0.00558 0.00000 0.01673 0.01665 1.79551 A22 2.29980 -0.00319 0.00000 -0.03820 -0.03828 2.26152 A23 1.94737 0.00303 0.00000 0.03836 0.03849 1.98586 A24 1.90628 -0.00306 0.00000 -0.00137 -0.00145 1.90482 A25 1.88275 -0.00060 0.00000 -0.00886 -0.00864 1.87411 A26 1.53360 0.00226 0.00000 0.00120 0.00036 1.53397 A27 1.77894 0.00558 0.00000 0.01668 0.01660 1.79554 A28 2.29932 -0.00320 0.00000 -0.03806 -0.03815 2.26117 A29 1.90612 -0.00307 0.00000 -0.00135 -0.00143 1.90469 A30 1.94718 0.00302 0.00000 0.03838 0.03851 1.98570 A31 1.93899 -0.00149 0.00000 -0.00835 -0.00828 1.93071 A32 1.87869 0.00169 0.00000 0.00319 0.00325 1.88194 A33 1.96886 -0.00150 0.00000 -0.00029 -0.00049 1.96836 A34 1.83858 -0.00054 0.00000 -0.00058 -0.00061 1.83798 A35 1.92718 0.00171 0.00000 0.00915 0.00914 1.93632 A36 1.90600 0.00023 0.00000 -0.00328 -0.00314 1.90285 A37 1.96888 -0.00151 0.00000 -0.00031 -0.00051 1.96837 A38 1.93896 -0.00149 0.00000 -0.00835 -0.00828 1.93068 A39 1.87872 0.00170 0.00000 0.00322 0.00328 1.88200 A40 1.92719 0.00171 0.00000 0.00917 0.00916 1.93634 A41 1.90600 0.00022 0.00000 -0.00330 -0.00316 1.90284 A42 1.83855 -0.00054 0.00000 -0.00058 -0.00061 1.83793 A43 1.86978 0.00119 0.00000 -0.00282 -0.00283 1.86696 A44 1.86977 0.00120 0.00000 -0.00280 -0.00280 1.86697 A45 1.85873 0.00364 0.00000 0.01216 0.01206 1.87079 A46 1.88612 0.00076 0.00000 0.01878 0.01839 1.90451 A47 1.89736 0.00171 0.00000 0.01535 0.01504 1.91240 A48 1.88613 0.00076 0.00000 0.01878 0.01839 1.90452 A49 1.89745 0.00171 0.00000 0.01534 0.01503 1.91249 A50 2.03079 -0.00764 0.00000 -0.07377 -0.07369 1.95710 D1 -1.13605 0.00078 0.00000 -0.00665 -0.00645 -1.14250 D2 -2.95021 -0.00061 0.00000 -0.01030 -0.01025 -2.96047 D3 0.61825 0.00354 0.00000 -0.01818 -0.01815 0.60010 D4 1.81408 -0.00074 0.00000 -0.03449 -0.03434 1.77974 D5 -0.00009 -0.00214 0.00000 -0.03814 -0.03814 -0.03823 D6 -2.71481 0.00202 0.00000 -0.04602 -0.04604 -2.76085 D7 0.00026 0.00000 0.00000 -0.00005 -0.00005 0.00021 D8 2.95176 -0.00154 0.00000 -0.02834 -0.02847 2.92329 D9 -2.95135 0.00154 0.00000 0.02820 0.02833 -2.92302 D10 0.00015 0.00000 0.00000 -0.00009 -0.00009 0.00006 D11 -2.95416 -0.00332 0.00000 -0.04672 -0.04667 -3.00083 D12 0.99944 -0.00063 0.00000 -0.00379 -0.00368 0.99576 D13 -1.00643 0.00050 0.00000 -0.00646 -0.00623 -1.01266 D14 -0.82454 -0.00347 0.00000 -0.05300 -0.05304 -0.87758 D15 3.12906 -0.00079 0.00000 -0.01007 -0.01006 3.11901 D16 1.12319 0.00034 0.00000 -0.01274 -0.01260 1.11059 D17 1.21292 -0.00406 0.00000 -0.05067 -0.05073 1.16218 D18 -1.11667 -0.00138 0.00000 -0.00774 -0.00775 -1.12441 D19 -3.12254 -0.00025 0.00000 -0.01041 -0.01029 -3.13283 D20 -0.58816 -0.00300 0.00000 0.01890 0.01883 -0.56933 D21 -2.76290 -0.00297 0.00000 0.01350 0.01353 -2.74937 D22 1.51577 -0.00251 0.00000 0.01677 0.01678 1.53255 D23 1.18877 0.00059 0.00000 0.01623 0.01603 1.20481 D24 -0.98597 0.00062 0.00000 0.01083 0.01074 -0.97523 D25 -2.99048 0.00109 0.00000 0.01410 0.01399 -2.97650 D26 2.96144 0.00098 0.00000 0.01419 0.01407 2.97552 D27 0.78670 0.00101 0.00000 0.00878 0.00878 0.79548 D28 -1.21781 0.00147 0.00000 0.01206 0.01203 -1.20579 D29 1.13636 -0.00079 0.00000 0.00656 0.00636 1.14272 D30 -1.81366 0.00074 0.00000 0.03445 0.03430 -1.77937 D31 2.95080 0.00061 0.00000 0.01008 0.01004 2.96084 D32 0.00077 0.00214 0.00000 0.03797 0.03797 0.03875 D33 -0.61886 -0.00355 0.00000 0.01825 0.01822 -0.60064 D34 2.71430 -0.00202 0.00000 0.04614 0.04616 2.76046 D35 -0.99920 0.00063 0.00000 0.00377 0.00366 -0.99553 D36 2.95444 0.00331 0.00000 0.04669 0.04664 3.00107 D37 1.00670 -0.00050 0.00000 0.00644 0.00620 1.01291 D38 -3.12881 0.00079 0.00000 0.01005 0.01003 -3.11878 D39 0.82482 0.00347 0.00000 0.05296 0.05300 0.87782 D40 -1.12291 -0.00034 0.00000 0.01271 0.01257 -1.11034 D41 1.11688 0.00138 0.00000 0.00774 0.00774 1.12463 D42 -1.21267 0.00407 0.00000 0.05065 0.05071 -1.16195 D43 3.12278 0.00025 0.00000 0.01040 0.01028 3.13307 D44 2.76379 0.00297 0.00000 -0.01357 -0.01361 2.75018 D45 -1.51484 0.00251 0.00000 -0.01685 -0.01686 -1.53170 D46 0.58904 0.00301 0.00000 -0.01897 -0.01889 0.57015 D47 0.98588 -0.00062 0.00000 -0.01073 -0.01065 0.97523 D48 2.99044 -0.00109 0.00000 -0.01402 -0.01390 2.97654 D49 -1.18886 -0.00059 0.00000 -0.01614 -0.01593 -1.20479 D50 -0.78697 -0.00101 0.00000 -0.00858 -0.00858 -0.79555 D51 1.21758 -0.00147 0.00000 -0.01186 -0.01183 1.20575 D52 -2.96172 -0.00097 0.00000 -0.01398 -0.01386 -2.97558 D53 -0.00015 0.00000 0.00000 0.00001 0.00001 -0.00015 D54 1.80826 0.00091 0.00000 -0.02794 -0.02760 1.78066 D55 -1.92033 -0.00473 0.00000 -0.01436 -0.01431 -1.93464 D56 -1.80708 -0.00092 0.00000 0.02761 0.02728 -1.77980 D57 0.00133 0.00000 0.00000 -0.00033 -0.00033 0.00100 D58 2.55593 -0.00564 0.00000 0.01324 0.01296 2.56889 D59 1.91980 0.00472 0.00000 0.01443 0.01438 1.93417 D60 -2.55498 0.00563 0.00000 -0.01351 -0.01323 -2.56821 D61 -0.00038 0.00000 0.00000 0.00006 0.00006 -0.00031 D62 1.89202 0.00058 0.00000 0.01087 0.01095 1.90297 D63 -2.77874 0.00602 0.00000 0.02794 0.02803 -2.75071 D64 -0.09618 -0.00019 0.00000 0.01341 0.01331 -0.08286 D65 -1.89187 -0.00059 0.00000 -0.01093 -0.01101 -1.90288 D66 0.09678 0.00019 0.00000 -0.01351 -0.01341 0.08336 D67 2.77790 -0.00602 0.00000 -0.02776 -0.02785 2.75005 D68 -0.00050 0.00000 0.00000 0.00005 0.00005 -0.00045 D69 2.18067 -0.00176 0.00000 -0.00410 -0.00417 2.17649 D70 -2.08875 -0.00132 0.00000 -0.00156 -0.00160 -2.09035 D71 -2.18169 0.00176 0.00000 0.00419 0.00427 -2.17742 D72 -0.00052 0.00000 0.00000 0.00005 0.00005 -0.00047 D73 2.01325 0.00044 0.00000 0.00259 0.00262 2.01587 D74 2.08769 0.00132 0.00000 0.00164 0.00168 2.08937 D75 -2.01433 -0.00044 0.00000 -0.00251 -0.00254 -2.01687 D76 -0.00056 0.00000 0.00000 0.00004 0.00004 -0.00052 D77 0.15250 0.00084 0.00000 -0.02005 -0.02006 0.13244 D78 2.17537 0.00393 0.00000 0.01704 0.01731 2.19268 D79 -1.88914 -0.00396 0.00000 -0.05220 -0.05242 -1.94156 D80 -0.15272 -0.00084 0.00000 0.02008 0.02009 -0.13263 D81 -2.17558 -0.00393 0.00000 -0.01700 -0.01728 -2.19286 D82 1.88885 0.00396 0.00000 0.05224 0.05246 1.94131 Item Value Threshold Converged? Maximum Force 0.015476 0.000450 NO RMS Force 0.003592 0.000300 NO Maximum Displacement 0.190808 0.001800 NO RMS Displacement 0.039249 0.001200 NO Predicted change in Energy=-4.001503D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.657109 -0.705351 1.485347 2 6 0 1.032917 -1.362145 0.324315 3 6 0 1.031542 1.361951 0.325303 4 6 0 0.656505 0.703930 1.485953 5 6 0 -0.672429 -0.693296 -0.964545 6 1 0 -0.319669 -1.379580 -1.717183 7 6 0 -0.672463 0.694009 -0.963741 8 1 0 -0.320380 1.380918 -1.716171 9 1 0 0.879506 2.436878 0.241783 10 1 0 0.881511 -2.437066 0.239712 11 6 0 2.098188 0.776972 -0.574393 12 1 0 2.001137 1.170778 -1.597224 13 1 0 3.076342 1.136377 -0.215831 14 6 0 2.098726 -0.775469 -0.575221 15 1 0 2.001464 -1.168274 -1.598420 16 1 0 3.077323 -1.134568 -0.217548 17 8 0 -1.789130 -1.151110 -0.264794 18 8 0 -1.789534 1.150808 -0.263731 19 6 0 -2.441773 -0.000490 0.278583 20 1 0 -3.493598 -0.000531 -0.037796 21 1 0 -2.338690 -0.001025 1.370556 22 1 0 0.179479 1.247174 2.297716 23 1 0 0.180487 -1.249674 2.296635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385859 0.000000 3 C 2.399924 2.724096 0.000000 4 C 1.409281 2.399949 1.385911 0.000000 5 C 2.787433 2.239804 2.965006 3.118212 0.000000 6 H 3.415388 2.448981 3.676073 3.943857 1.077910 7 C 3.118333 2.965667 2.238619 2.786980 1.387305 8 H 3.944327 3.676872 2.448605 3.415584 2.234108 9 H 3.386667 3.803015 1.088834 2.144947 3.696176 10 H 2.144948 1.088823 3.802941 3.386680 2.627869 11 C 2.918307 2.553096 1.513073 2.515713 3.160731 12 H 3.850780 3.323471 2.161660 3.395874 3.320091 13 H 3.484057 3.272607 2.127185 2.989764 4.238108 14 C 2.515773 1.513044 2.553114 2.918400 2.799576 15 H 3.395763 2.161615 3.323176 3.850639 2.788746 16 H 2.990236 2.127205 3.272998 3.484587 3.848813 17 O 3.040687 2.890594 3.823595 3.533754 1.395086 18 O 3.534213 3.824521 2.889638 3.040428 2.267109 19 C 3.399438 3.732247 3.731265 3.399011 2.270666 20 H 4.477175 4.740723 4.739735 4.476766 3.049226 21 H 3.079621 3.783518 3.782687 3.079200 2.950994 22 H 2.168047 3.381008 2.151649 1.087027 3.890182 23 H 1.087035 2.151588 3.380980 2.168033 3.416477 6 7 8 9 10 6 H 0.000000 7 C 2.234258 0.000000 8 H 2.760497 1.077940 0.000000 9 H 4.454315 2.626688 2.527521 0.000000 10 H 2.527953 3.696859 4.454999 4.873945 0.000000 11 C 3.435508 2.799104 2.741875 2.215089 3.531729 12 H 3.450341 2.788682 2.334042 2.498603 4.200527 13 H 4.485196 3.848194 3.721362 2.593608 4.218329 14 C 2.741836 3.160665 3.435672 3.531738 2.215092 15 H 2.333756 3.319760 3.450102 4.200270 2.498571 16 H 3.721356 4.238088 4.485301 4.218603 2.593680 17 O 2.078689 2.267143 3.267244 4.500211 3.006747 18 O 3.267397 1.395180 2.078688 3.005544 4.501197 19 C 3.223088 2.270717 3.222985 4.119831 4.120998 20 H 3.846549 3.049355 3.846382 5.014296 5.015504 21 H 3.938400 2.950988 3.938429 4.192170 4.193185 22 H 4.823733 3.415977 4.047101 2.476346 4.278067 23 H 4.046945 3.890434 4.824260 4.278050 2.476341 11 12 13 14 15 11 C 0.000000 12 H 1.100311 0.000000 13 H 1.102054 1.750855 0.000000 14 C 1.552441 2.200429 2.177166 0.000000 15 H 2.200447 2.339052 2.894534 1.100314 0.000000 16 H 2.177161 2.894184 2.270946 1.102059 1.750833 17 O 4.350240 4.640329 5.376598 3.918277 4.018390 18 O 3.917990 4.018431 4.866133 4.350418 4.640173 19 C 4.684363 4.962859 5.655661 4.684624 4.962783 20 H 5.671024 5.830600 6.669960 5.671282 5.830513 21 H 4.906526 5.386552 5.756117 4.906778 5.386486 22 H 3.485907 4.300561 3.836927 4.003543 4.932940 23 H 4.003458 4.933101 4.515717 3.485981 4.300469 16 17 18 19 20 16 H 0.000000 17 O 4.866710 0.000000 18 O 5.376929 2.301918 0.000000 19 C 5.656208 1.430080 1.430037 0.000000 20 H 6.670483 2.068954 2.068928 1.098377 0.000000 21 H 5.756752 2.073423 2.073448 1.096828 1.821336 22 H 4.516276 4.024133 3.232229 3.536173 4.528010 23 H 3.837449 3.232650 4.024769 3.536841 4.528667 21 22 23 21 H 0.000000 22 H 2.959527 0.000000 23 H 2.960237 2.496849 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 0.700589 -0.705204 1.465337 2 6 0 1.042874 -1.362155 0.294072 3 6 0 1.041656 1.361941 0.294774 4 6 0 0.700069 0.704077 1.465792 5 6 0 -0.698744 -0.693372 -0.945371 6 1 0 -0.367773 -1.379762 -1.707745 7 6 0 -0.698690 0.693933 -0.944732 8 1 0 -0.368325 1.380735 -1.707043 9 1 0 0.887335 2.436867 0.215525 10 1 0 0.889050 -2.437078 0.213980 11 6 0 2.082002 0.776802 -0.635109 12 1 0 1.955641 1.170492 -1.654778 13 1 0 3.070065 1.136200 -0.304823 14 6 0 2.082443 -0.775639 -0.635765 15 1 0 1.955823 -1.168560 -1.655703 16 1 0 3.070889 -1.134745 -0.306296 17 8 0 -1.794914 -1.151047 -0.213790 18 8 0 -1.795180 1.150871 -0.212991 19 6 0 -2.431632 -0.000329 0.347965 20 1 0 -3.492108 -0.000356 0.061919 21 1 0 -2.297238 -0.000741 1.436529 22 1 0 0.246573 1.247441 2.290852 23 1 0 0.247432 -1.249408 2.290041 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9376609 1.0404389 0.9659665 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 653.9159905228 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= 1.04D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\ex2endoTSb3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999904 0.000062 -0.013843 0.000022 Ang= 1.59 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=164757679. 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) = -500.489121915 A.U. after 13 cycles NFock= 13 Conv=0.49D-08 -V/T= 2.0093 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 0.002917663 0.004718213 0.004937637 2 6 -0.004625837 0.000731755 -0.006816793 3 6 -0.004613404 -0.000721687 -0.006806840 4 6 0.002929677 -0.004715425 0.004933640 5 6 -0.000427023 -0.006651768 0.006965224 6 1 -0.000164860 0.002437785 -0.004646390 7 6 -0.000441725 0.006640908 0.006958711 8 1 -0.000155404 -0.002437400 -0.004635898 9 1 0.000907783 0.000169292 0.001928632 10 1 0.000909142 -0.000176481 0.001931528 11 6 0.004727459 0.002882988 0.000225681 12 1 -0.000435518 0.000033557 0.001382881 13 1 -0.001481825 -0.000605862 -0.001115658 14 6 0.004726683 -0.002879086 0.000218253 15 1 -0.000433299 -0.000034601 0.001383347 16 1 -0.001481349 0.000605777 -0.001114490 17 8 -0.001790220 0.004434669 -0.000186963 18 8 -0.001790856 -0.004435534 -0.000191059 19 6 0.005970909 0.000005060 -0.006587775 20 1 -0.000466779 -0.000001467 0.002492247 21 1 -0.002966412 -0.000000345 -0.000671637 22 1 -0.000909109 0.000056990 -0.000291688 23 1 -0.000905698 -0.000057340 -0.000292591 ------------------------------------------------------------------- Cartesian Forces: Max 0.006965224 RMS 0.003212922 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003896767 RMS 0.001175668 Search for a saddle point. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.04019 0.00022 0.00190 0.00249 0.00411 Eigenvalues --- 0.01344 0.01406 0.01498 0.01585 0.02297 Eigenvalues --- 0.02372 0.02529 0.02883 0.03275 0.03486 Eigenvalues --- 0.03606 0.04080 0.04366 0.04644 0.05189 Eigenvalues --- 0.05193 0.05490 0.07203 0.07277 0.07504 Eigenvalues --- 0.07637 0.07910 0.08525 0.09236 0.09515 Eigenvalues --- 0.09550 0.10089 0.10656 0.10976 0.11813 Eigenvalues --- 0.11889 0.12697 0.14576 0.18650 0.19102 Eigenvalues --- 0.23560 0.25516 0.25893 0.26144 0.28657 Eigenvalues --- 0.29814 0.29991 0.30415 0.31515 0.31911 Eigenvalues --- 0.32138 0.32741 0.33970 0.35268 0.35276 Eigenvalues --- 0.35974 0.36065 0.37513 0.38794 0.39130 Eigenvalues --- 0.41543 0.41745 0.43867 Eigenvectors required to have negative eigenvalues: R8 R4 D58 D60 D67 1 -0.55926 -0.55881 -0.17959 0.17958 -0.14577 D63 R13 D33 D3 D34 1 0.14568 0.12718 -0.11963 0.11957 -0.11608 RFO step: Lambda0=5.928844728D-04 Lambda=-2.37138576D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03506496 RMS(Int)= 0.00048846 Iteration 2 RMS(Cart)= 0.00053773 RMS(Int)= 0.00009793 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00009793 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61889 0.00390 0.00000 -0.00444 -0.00449 2.61440 R2 2.66316 -0.00350 0.00000 0.00357 0.00347 2.66662 R3 2.05420 0.00021 0.00000 0.00080 0.00080 2.05499 R4 4.23262 0.00084 0.00000 0.10975 0.10978 4.34240 R5 2.05758 -0.00010 0.00000 -0.00003 -0.00003 2.05755 R6 2.85924 0.00122 0.00000 0.00301 0.00300 2.86224 R7 2.61899 0.00389 0.00000 -0.00456 -0.00461 2.61438 R8 4.23038 0.00085 0.00000 0.11170 0.11173 4.34211 R9 2.05760 -0.00011 0.00000 -0.00005 -0.00005 2.05755 R10 2.85929 0.00122 0.00000 0.00294 0.00294 2.86223 R11 2.05418 0.00021 0.00000 0.00081 0.00081 2.05500 R12 2.03695 0.00164 0.00000 0.00463 0.00463 2.04158 R13 2.62163 0.00190 0.00000 -0.00997 -0.00991 2.61172 R14 2.63633 -0.00147 0.00000 -0.01130 -0.01131 2.62502 R15 2.03701 0.00163 0.00000 0.00457 0.00457 2.04158 R16 2.63651 -0.00146 0.00000 -0.01149 -0.01151 2.62500 R17 2.07929 -0.00123 0.00000 -0.00383 -0.00383 2.07546 R18 2.08258 -0.00188 0.00000 -0.00628 -0.00628 2.07630 R19 2.93369 0.00109 0.00000 0.01023 0.01022 2.94391 R20 2.07929 -0.00123 0.00000 -0.00383 -0.00383 2.07546 R21 2.08259 -0.00188 0.00000 -0.00630 -0.00630 2.07629 R22 2.70246 -0.00360 0.00000 -0.01195 -0.01190 2.69055 R23 2.70238 -0.00360 0.00000 -0.01185 -0.01181 2.69057 R24 2.07563 -0.00027 0.00000 0.00265 0.00265 2.07828 R25 2.07270 -0.00095 0.00000 0.00072 0.00072 2.07342 A1 2.06508 -0.00011 0.00000 0.00314 0.00308 2.06816 A2 2.10231 -0.00008 0.00000 -0.00572 -0.00589 2.09642 A3 2.09466 0.00005 0.00000 -0.00330 -0.00349 2.09118 A4 1.70529 0.00112 0.00000 0.00259 0.00262 1.70791 A5 2.08893 -0.00032 0.00000 -0.00975 -0.00986 2.07908 A6 2.10056 -0.00011 0.00000 0.00306 0.00312 2.10368 A7 1.71552 0.00007 0.00000 0.01331 0.01340 1.72892 A8 1.64931 0.00032 0.00000 -0.00899 -0.00907 1.64023 A9 2.02034 -0.00020 0.00000 0.00403 0.00406 2.02440 A10 1.70579 0.00112 0.00000 0.00218 0.00221 1.70800 A11 2.08884 -0.00032 0.00000 -0.00965 -0.00975 2.07909 A12 2.10038 -0.00010 0.00000 0.00320 0.00326 2.10363 A13 1.71541 0.00007 0.00000 0.01325 0.01334 1.72874 A14 1.64973 0.00032 0.00000 -0.00930 -0.00938 1.64035 A15 2.02028 -0.00020 0.00000 0.00410 0.00414 2.02442 A16 2.06498 -0.00011 0.00000 0.00323 0.00317 2.06815 A17 2.09470 0.00005 0.00000 -0.00334 -0.00353 2.09117 A18 2.10234 -0.00008 0.00000 -0.00574 -0.00591 2.09644 A19 1.53328 0.00095 0.00000 0.01060 0.01025 1.54353 A20 1.87371 -0.00034 0.00000 -0.00502 -0.00494 1.86877 A21 1.79551 0.00236 0.00000 0.01211 0.01210 1.80761 A22 2.26152 -0.00151 0.00000 -0.03811 -0.03807 2.22344 A23 1.98586 0.00117 0.00000 0.02797 0.02790 2.01376 A24 1.90482 -0.00104 0.00000 0.00220 0.00207 1.90689 A25 1.87411 -0.00033 0.00000 -0.00542 -0.00535 1.86876 A26 1.53397 0.00095 0.00000 0.00994 0.00956 1.54353 A27 1.79554 0.00236 0.00000 0.01197 0.01197 1.80751 A28 2.26117 -0.00151 0.00000 -0.03774 -0.03770 2.22347 A29 1.90469 -0.00104 0.00000 0.00236 0.00223 1.90692 A30 1.98570 0.00117 0.00000 0.02811 0.02806 2.01376 A31 1.93071 -0.00058 0.00000 -0.00581 -0.00579 1.92493 A32 1.88194 0.00060 0.00000 0.00303 0.00305 1.88500 A33 1.96836 -0.00044 0.00000 0.00028 0.00020 1.96857 A34 1.83798 -0.00014 0.00000 0.00027 0.00026 1.83824 A35 1.93632 0.00054 0.00000 0.00175 0.00175 1.93807 A36 1.90285 0.00005 0.00000 0.00064 0.00067 1.90353 A37 1.96837 -0.00044 0.00000 0.00026 0.00018 1.96855 A38 1.93068 -0.00058 0.00000 -0.00582 -0.00579 1.92489 A39 1.88200 0.00060 0.00000 0.00302 0.00304 1.88504 A40 1.93634 0.00055 0.00000 0.00174 0.00174 1.93808 A41 1.90284 0.00004 0.00000 0.00066 0.00069 1.90354 A42 1.83793 -0.00014 0.00000 0.00030 0.00029 1.83822 A43 1.86696 0.00056 0.00000 -0.00231 -0.00276 1.86420 A44 1.86697 0.00056 0.00000 -0.00233 -0.00278 1.86419 A45 1.87079 0.00096 0.00000 0.00815 0.00776 1.87855 A46 1.90451 0.00032 0.00000 0.00997 0.00992 1.91442 A47 1.91240 0.00062 0.00000 0.00448 0.00452 1.91692 A48 1.90452 0.00032 0.00000 0.00996 0.00991 1.91443 A49 1.91249 0.00062 0.00000 0.00439 0.00443 1.91691 A50 1.95710 -0.00267 0.00000 -0.03499 -0.03498 1.92212 D1 -1.14250 0.00029 0.00000 -0.00351 -0.00342 -1.14592 D2 -2.96047 -0.00040 0.00000 -0.01814 -0.01806 -2.97853 D3 0.60010 0.00134 0.00000 -0.01182 -0.01181 0.58829 D4 1.77974 -0.00043 0.00000 -0.03397 -0.03391 1.74583 D5 -0.03823 -0.00112 0.00000 -0.04860 -0.04855 -0.08678 D6 -2.76085 0.00062 0.00000 -0.04228 -0.04229 -2.80314 D7 0.00021 0.00000 0.00000 -0.00026 -0.00026 -0.00005 D8 2.92329 -0.00073 0.00000 -0.03076 -0.03082 2.89247 D9 -2.92302 0.00073 0.00000 0.03039 0.03045 -2.89257 D10 0.00006 0.00000 0.00000 -0.00011 -0.00011 -0.00005 D11 -3.00083 -0.00161 0.00000 -0.04065 -0.04064 -3.04147 D12 0.99576 -0.00028 0.00000 -0.00276 -0.00273 0.99303 D13 -1.01266 -0.00004 0.00000 -0.00870 -0.00853 -1.02119 D14 -0.87758 -0.00164 0.00000 -0.04683 -0.04684 -0.92442 D15 3.11901 -0.00031 0.00000 -0.00894 -0.00892 3.11009 D16 1.11059 -0.00007 0.00000 -0.01488 -0.01472 1.09587 D17 1.16218 -0.00176 0.00000 -0.04238 -0.04242 1.11977 D18 -1.12441 -0.00043 0.00000 -0.00449 -0.00450 -1.12892 D19 -3.13283 -0.00019 0.00000 -0.01043 -0.01030 3.14005 D20 -0.56933 -0.00117 0.00000 0.01208 0.01206 -0.55728 D21 -2.74937 -0.00111 0.00000 0.01409 0.01409 -2.73528 D22 1.53255 -0.00098 0.00000 0.01510 0.01510 1.54765 D23 1.20481 0.00033 0.00000 0.01022 0.01016 1.21497 D24 -0.97523 0.00039 0.00000 0.01223 0.01220 -0.96303 D25 -2.97650 0.00052 0.00000 0.01324 0.01320 -2.96329 D26 2.97552 0.00053 0.00000 0.02133 0.02133 2.99684 D27 0.79548 0.00059 0.00000 0.02334 0.02336 0.81884 D28 -1.20579 0.00072 0.00000 0.02436 0.02437 -1.18142 D29 1.14272 -0.00029 0.00000 0.00341 0.00333 1.14605 D30 -1.77937 0.00043 0.00000 0.03373 0.03367 -1.74570 D31 2.96084 0.00040 0.00000 0.01773 0.01767 2.97850 D32 0.03875 0.00112 0.00000 0.04806 0.04801 0.08676 D33 -0.60064 -0.00134 0.00000 0.01230 0.01229 -0.58835 D34 2.76046 -0.00062 0.00000 0.04262 0.04264 2.80309 D35 -0.99553 0.00027 0.00000 0.00270 0.00266 -0.99287 D36 3.00107 0.00161 0.00000 0.04054 0.04054 3.04161 D37 1.01291 0.00004 0.00000 0.00860 0.00842 1.02133 D38 -3.11878 0.00030 0.00000 0.00889 0.00887 -3.10992 D39 0.87782 0.00164 0.00000 0.04673 0.04674 0.92456 D40 -1.11034 0.00007 0.00000 0.01478 0.01462 -1.09572 D41 1.12463 0.00043 0.00000 0.00443 0.00444 1.12907 D42 -1.16195 0.00176 0.00000 0.04227 0.04232 -1.11964 D43 3.13307 0.00019 0.00000 0.01033 0.01020 -3.13992 D44 2.75018 0.00111 0.00000 -0.01452 -0.01452 2.73566 D45 -1.53170 0.00098 0.00000 -0.01556 -0.01555 -1.54725 D46 0.57015 0.00117 0.00000 -0.01254 -0.01251 0.55764 D47 0.97523 -0.00039 0.00000 -0.01201 -0.01199 0.96325 D48 2.97654 -0.00051 0.00000 -0.01305 -0.01302 2.96352 D49 -1.20479 -0.00032 0.00000 -0.01003 -0.00998 -1.21477 D50 -0.79555 -0.00059 0.00000 -0.02292 -0.02293 -0.81848 D51 1.20575 -0.00072 0.00000 -0.02396 -0.02397 1.18179 D52 -2.97558 -0.00053 0.00000 -0.02094 -0.02093 -2.99651 D53 -0.00015 0.00000 0.00000 0.00004 0.00004 -0.00011 D54 1.78066 0.00026 0.00000 -0.00982 -0.00976 1.77090 D55 -1.93464 -0.00208 0.00000 -0.01225 -0.01221 -1.94685 D56 -1.77980 -0.00026 0.00000 0.00876 0.00871 -1.77109 D57 0.00100 0.00000 0.00000 -0.00110 -0.00109 -0.00009 D58 2.56889 -0.00234 0.00000 -0.00354 -0.00354 2.56535 D59 1.93417 0.00208 0.00000 0.01262 0.01258 1.94675 D60 -2.56821 0.00234 0.00000 0.00275 0.00278 -2.56543 D61 -0.00031 0.00000 0.00000 0.00032 0.00032 0.00001 D62 1.90297 0.00032 0.00000 0.03267 0.03265 1.93562 D63 -2.75071 0.00276 0.00000 0.05720 0.05748 -2.69322 D64 -0.08286 -0.00001 0.00000 0.03166 0.03155 -0.05131 D65 -1.90288 -0.00032 0.00000 -0.03274 -0.03271 -1.93559 D66 0.08336 0.00001 0.00000 -0.03218 -0.03207 0.05129 D67 2.75005 -0.00275 0.00000 -0.05651 -0.05675 2.69330 D68 -0.00045 0.00000 0.00000 0.00022 0.00022 -0.00023 D69 2.17649 -0.00067 0.00000 -0.00592 -0.00595 2.17055 D70 -2.09035 -0.00050 0.00000 -0.00419 -0.00420 -2.09455 D71 -2.17742 0.00068 0.00000 0.00633 0.00636 -2.17106 D72 -0.00047 0.00000 0.00000 0.00019 0.00019 -0.00028 D73 2.01587 0.00017 0.00000 0.00192 0.00194 2.01781 D74 2.08937 0.00051 0.00000 0.00464 0.00465 2.09402 D75 -2.01687 -0.00017 0.00000 -0.00150 -0.00151 -2.01838 D76 -0.00052 0.00000 0.00000 0.00023 0.00023 -0.00029 D77 0.13244 0.00015 0.00000 -0.05035 -0.05035 0.08209 D78 2.19268 0.00124 0.00000 -0.02866 -0.02862 2.16406 D79 -1.94156 -0.00148 0.00000 -0.06274 -0.06273 -2.00428 D80 -0.13263 -0.00015 0.00000 0.05055 0.05054 -0.08209 D81 -2.19286 -0.00124 0.00000 0.02884 0.02880 -2.16406 D82 1.94131 0.00147 0.00000 0.06300 0.06298 2.00429 Item Value Threshold Converged? Maximum Force 0.003897 0.000450 NO RMS Force 0.001176 0.000300 NO Maximum Displacement 0.217499 0.001800 NO RMS Displacement 0.035040 0.001200 NO Predicted change in Energy=-9.743956D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.706249 -0.706168 1.509332 2 6 0 1.066040 -1.365592 0.347550 3 6 0 1.065191 1.365660 0.348830 4 6 0 0.705783 0.704947 1.509982 5 6 0 -0.701332 -0.690793 -0.956821 6 1 0 -0.338898 -1.346473 -1.735219 7 6 0 -0.701633 0.691270 -0.956225 8 1 0 -0.339422 1.347799 -1.734007 9 1 0 0.922612 2.443291 0.286519 10 1 0 0.924186 -2.443264 0.284287 11 6 0 2.110208 0.779716 -0.577831 12 1 0 1.982017 1.174624 -1.594612 13 1 0 3.095218 1.138635 -0.248988 14 6 0 2.110574 -0.778133 -0.578705 15 1 0 1.982281 -1.171972 -1.595891 16 1 0 3.095841 -1.136967 -0.250549 17 8 0 -1.813145 -1.149468 -0.261777 18 8 0 -1.813621 1.148886 -0.260783 19 6 0 -2.486572 -0.000652 0.242077 20 1 0 -3.530024 -0.000720 -0.105380 21 1 0 -2.453786 -0.001117 1.338795 22 1 0 0.212966 1.245102 2.314923 23 1 0 0.213834 -1.247394 2.313796 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383483 0.000000 3 C 2.401682 2.731252 0.000000 4 C 1.411115 2.401700 1.383471 0.000000 5 C 2.839618 2.297899 3.009041 3.164361 0.000000 6 H 3.468347 2.512398 3.697349 3.978821 1.080360 7 C 3.164480 3.009182 2.297746 2.839574 1.382063 8 H 3.978876 3.697390 2.512263 3.468310 2.211528 9 H 3.385435 3.812071 1.088806 2.136753 3.742401 10 H 2.136758 1.088808 3.812080 3.385449 2.693290 11 C 2.921507 2.559094 1.514626 2.517333 3.195432 12 H 3.847003 3.326215 2.157321 3.389377 3.329703 13 H 3.493158 3.277891 2.128364 2.998576 4.273362 14 C 2.517381 1.514631 2.559100 2.921571 2.838558 15 H 3.389342 2.157302 3.326044 3.846911 2.800308 16 H 2.998820 2.128399 3.278100 3.493494 3.887983 17 O 3.111380 2.950881 3.870856 3.594855 1.389100 18 O 3.595035 3.871062 2.950623 3.111284 2.259663 19 C 3.506821 3.807261 3.806997 3.506648 2.258480 20 H 4.588132 4.815789 4.815527 4.587965 3.033587 21 H 3.242221 3.903016 3.902731 3.242022 2.969276 22 H 2.167892 3.378463 2.146239 1.087457 3.909979 23 H 1.087456 2.146240 3.378454 2.167895 3.441550 6 7 8 9 10 6 H 0.000000 7 C 2.211516 0.000000 8 H 2.694272 1.080358 0.000000 9 H 4.476733 2.692983 2.622089 0.000000 10 H 2.622353 3.742654 4.476871 4.886555 0.000000 11 C 3.443595 2.838566 2.767697 2.219227 3.540833 12 H 3.429627 2.800562 2.332059 2.504099 4.211696 13 H 4.491970 3.887981 3.747770 2.590195 4.222293 14 C 2.767751 3.195336 3.443369 3.540824 2.219219 15 H 2.331895 3.329300 3.429086 4.211471 2.504160 16 H 3.747742 4.273317 4.491741 4.222513 2.590087 17 O 2.093621 2.259653 3.252025 4.548946 3.076536 18 O 3.252012 1.389089 2.093613 3.076035 4.549311 19 C 3.214567 2.258471 3.214573 4.194921 4.195403 20 H 3.827625 3.033576 3.827646 5.094383 5.094884 21 H 3.966396 2.969269 3.966386 4.299125 4.299623 22 H 4.839882 3.441457 4.087726 2.460421 4.270054 23 H 4.087769 3.910183 4.840024 4.270055 2.460409 11 12 13 14 15 11 C 0.000000 12 H 1.098285 0.000000 13 H 1.098729 1.746773 0.000000 14 C 1.557849 2.204961 2.179962 0.000000 15 H 2.204971 2.346596 2.896840 1.098287 0.000000 16 H 2.179967 2.896646 2.275602 1.098726 1.746764 17 O 4.383417 4.645547 5.415497 3.953973 4.023137 18 O 3.953890 4.023261 4.908864 4.383353 4.645188 19 C 4.734090 4.972222 5.717997 4.734122 4.971998 20 H 5.713537 5.829395 6.724030 5.713558 5.829148 21 H 5.011307 5.446430 5.883156 5.011381 5.446281 22 H 3.490578 4.291733 3.859060 4.008425 4.926173 23 H 4.008356 4.926287 4.534685 3.490615 4.291707 16 17 18 19 20 16 H 0.000000 17 O 4.909015 0.000000 18 O 5.415538 2.298354 0.000000 19 C 5.718149 1.423780 1.423787 0.000000 20 H 6.724152 2.071655 2.071662 1.099781 0.000000 21 H 5.883411 2.071463 2.071466 1.097208 1.801092 22 H 4.535070 4.059368 3.278807 3.624376 4.628166 23 H 3.859278 3.278995 4.059703 3.624718 4.628507 21 22 23 21 H 0.000000 22 H 3.101202 0.000000 23 H 3.101617 2.492497 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 0.771999 -0.705695 1.471737 2 6 0 1.079903 -1.365650 0.295438 3 6 0 1.079609 1.365602 0.295652 4 6 0 0.771819 0.705420 1.471839 5 6 0 -0.743340 -0.691014 -0.929713 6 1 0 -0.415828 -1.347073 -1.723123 7 6 0 -0.743362 0.691050 -0.929661 8 1 0 -0.415807 1.347199 -1.722976 9 1 0 0.934608 2.443236 0.239277 10 1 0 0.935192 -2.443319 0.238949 11 6 0 2.082486 0.779083 -0.676112 12 1 0 1.909495 1.173615 -1.686383 13 1 0 3.081149 1.137935 -0.391327 14 6 0 2.082529 -0.778766 -0.676373 15 1 0 1.909275 -1.172981 -1.686726 16 1 0 3.081288 -1.137667 -0.391997 17 8 0 -1.823388 -1.149192 -0.185961 18 8 0 -1.823401 1.149162 -0.185875 19 6 0 -2.473648 -0.000042 0.346738 20 1 0 -3.531454 -0.000039 0.045799 21 1 0 -2.392358 -0.000081 1.440930 22 1 0 0.315207 1.245991 2.297582 23 1 0 0.315569 -1.246506 2.297424 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9282098 1.0116572 0.9431939 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 650.1570509619 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= 1.10D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\ex2endoTSb3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999964 0.000147 -0.008542 0.000059 Ang= 0.98 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=164757679. 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) = -500.490149331 A.U. after 13 cycles NFock= 13 Conv=0.47D-08 -V/T= 2.0093 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 0.000394012 0.000457078 0.000588357 2 6 -0.000536847 0.000006921 -0.000930526 3 6 -0.000537849 0.000002138 -0.000941353 4 6 0.000390839 -0.000462888 0.000600136 5 6 0.000661705 -0.001228473 0.000484262 6 1 -0.000239167 0.000254938 -0.000522885 7 6 0.000674476 0.001224344 0.000495403 8 1 -0.000240845 -0.000255785 -0.000527030 9 1 0.000223477 0.000047106 0.000263432 10 1 0.000219092 -0.000045945 0.000260512 11 6 0.000505725 0.000108582 0.000203450 12 1 -0.000091588 -0.000019496 0.000022799 13 1 0.000049828 0.000022184 -0.000076422 14 6 0.000498437 -0.000109383 0.000202691 15 1 -0.000090110 0.000020129 0.000022638 16 1 0.000050221 -0.000022253 -0.000074365 17 8 -0.000617505 0.000155907 0.000094721 18 8 -0.000629948 -0.000157456 0.000094939 19 6 -0.000491885 0.000001871 0.000082316 20 1 -0.000063467 0.000000501 -0.000240675 21 1 -0.000191563 0.000000115 -0.000208195 22 1 0.000031958 -0.000000629 0.000052818 23 1 0.000031003 0.000000492 0.000052975 ------------------------------------------------------------------- Cartesian Forces: Max 0.001228473 RMS 0.000400614 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000851422 RMS 0.000235512 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.03882 0.00022 0.00190 0.00245 0.00411 Eigenvalues --- 0.01344 0.01428 0.01498 0.01597 0.02296 Eigenvalues --- 0.02371 0.02529 0.02841 0.03203 0.03485 Eigenvalues --- 0.03606 0.04080 0.04360 0.04643 0.05188 Eigenvalues --- 0.05192 0.05464 0.07199 0.07240 0.07503 Eigenvalues --- 0.07567 0.07930 0.08524 0.09196 0.09510 Eigenvalues --- 0.09512 0.10062 0.10655 0.10971 0.11802 Eigenvalues --- 0.11866 0.12689 0.14570 0.18643 0.19025 Eigenvalues --- 0.23549 0.25511 0.25892 0.26125 0.28657 Eigenvalues --- 0.29806 0.29979 0.30415 0.31515 0.31909 Eigenvalues --- 0.32086 0.32739 0.33968 0.35268 0.35276 Eigenvalues --- 0.35974 0.36064 0.37504 0.38794 0.39116 Eigenvalues --- 0.41537 0.41740 0.43851 Eigenvectors required to have negative eigenvalues: R8 R4 D58 D60 D63 1 -0.56211 -0.56208 -0.17469 0.17452 0.15439 D67 R13 D3 D33 D20 1 -0.15426 0.12448 0.11764 -0.11759 -0.11193 RFO step: Lambda0=7.358691569D-06 Lambda=-1.89376017D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02396765 RMS(Int)= 0.00047531 Iteration 2 RMS(Cart)= 0.00056971 RMS(Int)= 0.00011899 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00011899 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61440 0.00050 0.00000 -0.00043 -0.00045 2.61395 R2 2.66662 -0.00030 0.00000 0.00075 0.00071 2.66733 R3 2.05499 0.00002 0.00000 0.00001 0.00001 2.05501 R4 4.34240 0.00050 0.00000 0.02217 0.02217 4.36457 R5 2.05755 0.00000 0.00000 0.00013 0.00013 2.05768 R6 2.86224 0.00018 0.00000 0.00060 0.00063 2.86287 R7 2.61438 0.00051 0.00000 -0.00030 -0.00032 2.61406 R8 4.34211 0.00051 0.00000 0.02052 0.02052 4.36263 R9 2.05755 0.00000 0.00000 0.00014 0.00014 2.05769 R10 2.86223 0.00019 0.00000 0.00067 0.00070 2.86293 R11 2.05500 0.00002 0.00000 0.00000 0.00000 2.05500 R12 2.04158 0.00014 0.00000 0.00086 0.00086 2.04244 R13 2.61172 0.00085 0.00000 0.00047 0.00047 2.61219 R14 2.62502 0.00071 0.00000 0.00063 0.00064 2.62566 R15 2.04158 0.00014 0.00000 0.00090 0.00090 2.04248 R16 2.62500 0.00072 0.00000 0.00087 0.00087 2.62587 R17 2.07546 -0.00002 0.00000 0.00005 0.00005 2.07551 R18 2.07630 0.00003 0.00000 0.00012 0.00012 2.07641 R19 2.94391 0.00000 0.00000 0.00064 0.00071 2.94462 R20 2.07546 -0.00002 0.00000 0.00006 0.00006 2.07552 R21 2.07629 0.00003 0.00000 0.00014 0.00014 2.07643 R22 2.69055 0.00008 0.00000 0.00005 0.00003 2.69058 R23 2.69057 0.00007 0.00000 -0.00008 -0.00010 2.69047 R24 2.07828 0.00014 0.00000 0.00206 0.00206 2.08034 R25 2.07342 -0.00021 0.00000 -0.00029 -0.00029 2.07313 A1 2.06816 0.00000 0.00000 0.00071 0.00073 2.06889 A2 2.09642 0.00003 0.00000 0.00033 0.00032 2.09674 A3 2.09118 -0.00003 0.00000 -0.00048 -0.00049 2.09068 A4 1.70791 0.00034 0.00000 -0.00045 -0.00041 1.70749 A5 2.07908 -0.00001 0.00000 -0.00173 -0.00176 2.07732 A6 2.10368 -0.00013 0.00000 0.00032 0.00031 2.10399 A7 1.72892 -0.00002 0.00000 0.00567 0.00568 1.73460 A8 1.64023 -0.00002 0.00000 -0.00115 -0.00120 1.63904 A9 2.02440 0.00000 0.00000 -0.00021 -0.00017 2.02422 A10 1.70800 0.00034 0.00000 -0.00009 -0.00006 1.70794 A11 2.07909 -0.00001 0.00000 -0.00180 -0.00183 2.07726 A12 2.10363 -0.00013 0.00000 0.00015 0.00014 2.10377 A13 1.72874 -0.00001 0.00000 0.00576 0.00577 1.73452 A14 1.64035 -0.00002 0.00000 -0.00086 -0.00091 1.63944 A15 2.02442 0.00000 0.00000 -0.00027 -0.00024 2.02418 A16 2.06815 -0.00001 0.00000 0.00060 0.00062 2.06877 A17 2.09117 -0.00003 0.00000 -0.00044 -0.00046 2.09071 A18 2.09644 0.00003 0.00000 0.00037 0.00036 2.09680 A19 1.54353 -0.00001 0.00000 0.00334 0.00330 1.54683 A20 1.86877 -0.00012 0.00000 -0.00139 -0.00138 1.86738 A21 1.80761 0.00078 0.00000 0.00146 0.00158 1.80920 A22 2.22344 -0.00006 0.00000 -0.00583 -0.00577 2.21768 A23 2.01376 0.00004 0.00000 0.00367 0.00378 2.01754 A24 1.90689 -0.00029 0.00000 0.00038 0.00016 1.90706 A25 1.86876 -0.00012 0.00000 -0.00092 -0.00091 1.86786 A26 1.54353 -0.00001 0.00000 0.00395 0.00391 1.54745 A27 1.80751 0.00078 0.00000 0.00157 0.00169 1.80919 A28 2.22347 -0.00006 0.00000 -0.00619 -0.00612 2.21735 A29 1.90692 -0.00029 0.00000 0.00021 0.00000 1.90692 A30 2.01376 0.00005 0.00000 0.00350 0.00360 2.01737 A31 1.92493 -0.00007 0.00000 -0.00138 -0.00137 1.92355 A32 1.88500 0.00007 0.00000 0.00081 0.00081 1.88581 A33 1.96857 0.00000 0.00000 0.00042 0.00041 1.96897 A34 1.83824 0.00000 0.00000 -0.00001 -0.00001 1.83823 A35 1.93807 0.00002 0.00000 -0.00107 -0.00107 1.93701 A36 1.90353 -0.00002 0.00000 0.00130 0.00129 1.90482 A37 1.96855 0.00000 0.00000 0.00044 0.00043 1.96898 A38 1.92489 -0.00007 0.00000 -0.00135 -0.00135 1.92354 A39 1.88504 0.00006 0.00000 0.00083 0.00083 1.88587 A40 1.93808 0.00002 0.00000 -0.00106 -0.00105 1.93704 A41 1.90354 -0.00002 0.00000 0.00126 0.00126 1.90479 A42 1.83822 0.00000 0.00000 -0.00006 -0.00006 1.83816 A43 1.86420 0.00037 0.00000 0.00223 0.00140 1.86560 A44 1.86419 0.00037 0.00000 0.00225 0.00143 1.86562 A45 1.87855 -0.00015 0.00000 0.00154 0.00090 1.87945 A46 1.91442 -0.00002 0.00000 0.00093 0.00108 1.91551 A47 1.91692 0.00009 0.00000 -0.00186 -0.00170 1.91522 A48 1.91443 -0.00002 0.00000 0.00094 0.00109 1.91552 A49 1.91691 0.00009 0.00000 -0.00174 -0.00158 1.91533 A50 1.92212 0.00001 0.00000 0.00022 0.00021 1.92233 D1 -1.14592 0.00008 0.00000 -0.00129 -0.00125 -1.14717 D2 -2.97853 -0.00011 0.00000 -0.00721 -0.00719 -2.98572 D3 0.58829 0.00023 0.00000 -0.00286 -0.00286 0.58544 D4 1.74583 0.00005 0.00000 0.00115 0.00117 1.74700 D5 -0.08678 -0.00014 0.00000 -0.00477 -0.00476 -0.09154 D6 -2.80314 0.00020 0.00000 -0.00042 -0.00043 -2.80357 D7 -0.00005 0.00000 0.00000 0.00018 0.00018 0.00013 D8 2.89247 -0.00002 0.00000 0.00258 0.00256 2.89503 D9 -2.89257 0.00002 0.00000 -0.00237 -0.00235 -2.89492 D10 -0.00005 0.00000 0.00000 0.00003 0.00003 -0.00002 D11 -3.04147 -0.00020 0.00000 -0.00529 -0.00528 -3.04675 D12 0.99303 -0.00011 0.00000 -0.00002 -0.00006 0.99297 D13 -1.02119 -0.00009 0.00000 -0.00053 -0.00039 -1.02158 D14 -0.92442 -0.00012 0.00000 -0.00576 -0.00576 -0.93017 D15 3.11009 -0.00003 0.00000 -0.00048 -0.00054 3.10955 D16 1.09587 -0.00001 0.00000 -0.00099 -0.00087 1.09500 D17 1.11977 -0.00012 0.00000 -0.00531 -0.00528 1.11448 D18 -1.12892 -0.00003 0.00000 -0.00003 -0.00006 -1.12898 D19 3.14005 -0.00001 0.00000 -0.00054 -0.00039 3.13966 D20 -0.55728 -0.00022 0.00000 0.00295 0.00295 -0.55432 D21 -2.73528 -0.00020 0.00000 0.00505 0.00504 -2.73023 D22 1.54765 -0.00020 0.00000 0.00537 0.00536 1.55301 D23 1.21497 0.00014 0.00000 0.00177 0.00179 1.21675 D24 -0.96303 0.00016 0.00000 0.00387 0.00388 -0.95915 D25 -2.96329 0.00016 0.00000 0.00419 0.00420 -2.95910 D26 2.99684 0.00011 0.00000 0.00752 0.00753 3.00438 D27 0.81884 0.00014 0.00000 0.00962 0.00963 0.82847 D28 -1.18142 0.00013 0.00000 0.00994 0.00995 -1.17147 D29 1.14605 -0.00008 0.00000 0.00132 0.00129 1.14733 D30 -1.74570 -0.00005 0.00000 -0.00096 -0.00099 -1.74668 D31 2.97850 0.00011 0.00000 0.00755 0.00753 2.98603 D32 0.08676 0.00014 0.00000 0.00526 0.00526 0.09202 D33 -0.58835 -0.00023 0.00000 0.00237 0.00236 -0.58598 D34 2.80309 -0.00020 0.00000 0.00008 0.00009 2.80318 D35 -0.99287 0.00011 0.00000 0.00035 0.00039 -0.99248 D36 3.04161 0.00020 0.00000 0.00567 0.00566 3.04727 D37 1.02133 0.00009 0.00000 0.00092 0.00078 1.02211 D38 -3.10992 0.00003 0.00000 0.00076 0.00082 -3.10910 D39 0.92456 0.00012 0.00000 0.00609 0.00609 0.93065 D40 -1.09572 0.00001 0.00000 0.00133 0.00121 -1.09451 D41 1.12907 0.00003 0.00000 0.00031 0.00033 1.12940 D42 -1.11964 0.00012 0.00000 0.00563 0.00560 -1.11403 D43 -3.13992 0.00001 0.00000 0.00088 0.00072 -3.13919 D44 2.73566 0.00020 0.00000 -0.00431 -0.00431 2.73135 D45 -1.54725 0.00020 0.00000 -0.00460 -0.00460 -1.55185 D46 0.55764 0.00022 0.00000 -0.00216 -0.00216 0.55547 D47 0.96325 -0.00016 0.00000 -0.00370 -0.00371 0.95954 D48 2.96352 -0.00016 0.00000 -0.00399 -0.00399 2.95953 D49 -1.21477 -0.00014 0.00000 -0.00155 -0.00156 -1.21634 D50 -0.81848 -0.00014 0.00000 -0.00970 -0.00970 -0.82819 D51 1.18179 -0.00014 0.00000 -0.00999 -0.00999 1.17180 D52 -2.99651 -0.00012 0.00000 -0.00754 -0.00755 -3.00406 D53 -0.00011 0.00000 0.00000 -0.00019 -0.00018 -0.00029 D54 1.77090 -0.00013 0.00000 0.00145 0.00144 1.77233 D55 -1.94685 -0.00071 0.00000 -0.00164 -0.00169 -1.94854 D56 -1.77109 0.00014 0.00000 -0.00076 -0.00075 -1.77184 D57 -0.00009 0.00000 0.00000 0.00087 0.00087 0.00078 D58 2.56535 -0.00058 0.00000 -0.00222 -0.00226 2.56309 D59 1.94675 0.00071 0.00000 0.00099 0.00103 1.94779 D60 -2.56543 0.00058 0.00000 0.00262 0.00266 -2.56277 D61 0.00001 0.00000 0.00000 -0.00047 -0.00047 -0.00046 D62 1.93562 0.00019 0.00000 0.04163 0.04161 1.97723 D63 -2.69322 0.00058 0.00000 0.04720 0.04725 -2.64597 D64 -0.05131 0.00006 0.00000 0.04235 0.04235 -0.00896 D65 -1.93559 -0.00018 0.00000 -0.04142 -0.04140 -1.97699 D66 0.05129 -0.00006 0.00000 -0.04161 -0.04161 0.00968 D67 2.69330 -0.00058 0.00000 -0.04769 -0.04774 2.64556 D68 -0.00023 0.00000 0.00000 -0.00044 -0.00044 -0.00068 D69 2.17055 -0.00007 0.00000 -0.00271 -0.00271 2.16784 D70 -2.09455 -0.00007 0.00000 -0.00264 -0.00263 -2.09718 D71 -2.17106 0.00007 0.00000 0.00188 0.00188 -2.16918 D72 -0.00028 0.00000 0.00000 -0.00039 -0.00039 -0.00067 D73 2.01781 0.00000 0.00000 -0.00031 -0.00031 2.01750 D74 2.09402 0.00007 0.00000 0.00174 0.00173 2.09576 D75 -2.01838 0.00000 0.00000 -0.00053 -0.00053 -2.01891 D76 -0.00029 0.00000 0.00000 -0.00045 -0.00045 -0.00074 D77 0.08209 -0.00009 0.00000 -0.06732 -0.06731 0.01478 D78 2.16406 -0.00022 0.00000 -0.06476 -0.06485 2.09921 D79 -2.00428 -0.00016 0.00000 -0.06508 -0.06498 -2.06926 D80 -0.08209 0.00009 0.00000 0.06705 0.06704 -0.01505 D81 -2.16406 0.00022 0.00000 0.06449 0.06458 -2.09948 D82 2.00429 0.00016 0.00000 0.06473 0.06463 2.06892 Item Value Threshold Converged? Maximum Force 0.000851 0.000450 NO RMS Force 0.000236 0.000300 YES Maximum Displacement 0.178984 0.001800 NO RMS Displacement 0.023925 0.001200 NO Predicted change in Energy=-9.476792D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.729435 -0.706451 1.517553 2 6 0 1.079964 -1.366601 0.353640 3 6 0 1.078573 1.366470 0.354727 4 6 0 0.728778 0.705039 1.518201 5 6 0 -0.708482 -0.690938 -0.942249 6 1 0 -0.351784 -1.341969 -1.727797 7 6 0 -0.708462 0.691374 -0.941575 8 1 0 -0.352260 1.342887 -1.726978 9 1 0 0.941042 2.445173 0.298617 10 1 0 0.943156 -2.445338 0.296477 11 6 0 2.114290 0.779928 -0.582544 12 1 0 1.973413 1.173833 -1.598066 13 1 0 3.102856 1.140223 -0.265898 14 6 0 2.114705 -0.778298 -0.583551 15 1 0 1.973361 -1.170997 -1.599480 16 1 0 3.103715 -1.138446 -0.268099 17 8 0 -1.815316 -1.149723 -0.238707 18 8 0 -1.815751 1.149358 -0.238002 19 6 0 -2.517618 -0.000418 0.222881 20 1 0 -3.540083 -0.000483 -0.185136 21 1 0 -2.548500 -0.000822 1.319502 22 1 0 0.244184 1.244698 2.328451 23 1 0 0.245353 -1.247281 2.327334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383244 0.000000 3 C 2.402304 2.733071 0.000000 4 C 1.411490 2.402338 1.383300 0.000000 5 C 2.849293 2.309630 3.018052 3.173055 0.000000 6 H 3.479255 2.526438 3.703845 3.986773 1.080815 7 C 3.173133 3.018495 2.308603 2.848920 1.382312 8 H 3.987083 3.704263 2.526130 3.479465 2.208877 9 H 3.385752 3.814702 1.088882 2.135534 3.754447 10 H 2.135517 1.088879 3.814657 3.385771 2.709294 11 C 2.921908 2.560050 1.514997 2.517613 3.203260 12 H 3.845781 3.325840 2.156675 3.388215 3.331670 13 H 3.496287 3.280257 2.129338 3.001439 4.282160 14 C 2.517691 1.514964 2.560070 2.922061 2.847223 15 H 3.388074 2.156640 3.325403 3.845573 2.802622 16 H 3.002062 2.129362 3.280810 3.497089 3.897126 17 O 3.123572 2.963201 3.880462 3.605452 1.389438 18 O 3.606102 3.881399 2.962360 3.123507 2.260243 19 C 3.566233 3.850474 3.849463 3.565756 2.259938 20 H 4.650412 4.847824 4.846855 4.649978 3.011297 21 H 3.358868 3.995497 3.994489 3.358314 2.996238 22 H 2.167950 3.378948 2.146304 1.087460 3.918129 23 H 1.087464 2.146225 3.378924 2.167936 3.451013 6 7 8 9 10 6 H 0.000000 7 C 2.209038 0.000000 8 H 2.684856 1.080836 0.000000 9 H 4.485555 2.708275 2.643993 0.000000 10 H 2.644235 3.754941 4.485880 4.890512 0.000000 11 C 3.448996 2.846871 2.776782 2.219459 3.542114 12 H 3.428211 2.802892 2.335370 2.505894 4.212970 13 H 4.498107 3.896684 3.756814 2.587472 4.223365 14 C 2.776795 3.202872 3.448589 3.542099 2.219459 15 H 2.334951 3.330681 3.427007 4.212498 2.505977 16 H 3.756676 4.281881 4.497678 4.223819 2.587417 17 O 2.096730 2.260263 3.250936 4.561744 3.094223 18 O 3.251062 1.389552 2.096738 3.093058 4.562793 19 C 3.208698 2.259996 3.208613 4.236624 4.237925 20 H 3.787432 3.011469 3.787365 5.127937 5.129202 21 H 3.988767 2.996221 3.988742 4.382009 4.383367 22 H 4.847595 3.450619 4.100230 2.459060 4.270112 23 H 4.099955 3.918407 4.848046 4.270116 2.458995 11 12 13 14 15 11 C 0.000000 12 H 1.098314 0.000000 13 H 1.098790 1.746838 0.000000 14 C 1.558226 2.204545 2.181299 0.000000 15 H 2.204569 2.344830 2.897574 1.098318 0.000000 16 H 2.181284 2.897073 2.278671 1.098799 1.746808 17 O 4.391307 4.647713 5.425220 3.962567 4.025696 18 O 3.962374 4.025933 4.918694 4.391326 4.647046 19 C 4.765734 4.986389 5.755840 4.765905 4.985995 20 H 5.721792 5.811543 6.740650 5.721919 5.811070 21 H 5.095974 5.508150 5.979406 5.096229 5.507902 22 H 3.491016 4.291012 3.861808 4.008879 4.924863 23 H 4.008726 4.925114 4.537659 3.491085 4.290886 16 17 18 19 20 16 H 0.000000 17 O 4.919132 0.000000 18 O 5.425505 2.299081 0.000000 19 C 5.756350 1.423795 1.423733 0.000000 20 H 6.741061 2.073269 2.073222 1.100869 0.000000 21 H 5.980151 2.070156 2.070182 1.097055 1.801991 22 H 4.538542 4.070024 3.292279 3.689349 4.710549 23 H 3.862429 3.292482 4.070992 3.690176 4.711320 21 22 23 21 H 0.000000 22 H 3.219998 0.000000 23 H 3.221024 2.491980 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 0.795666 -0.706305 1.471968 2 6 0 1.092554 -1.366628 0.293328 3 6 0 1.091402 1.366443 0.294123 4 6 0 0.795136 0.705185 1.472463 5 6 0 -0.753239 -0.690995 -0.919503 6 1 0 -0.432883 -1.342153 -1.720457 7 6 0 -0.753093 0.691316 -0.919010 8 1 0 -0.433137 1.342704 -1.719965 9 1 0 0.951523 2.445150 0.244222 10 1 0 0.953201 -2.445362 0.242621 11 6 0 2.083131 0.779705 -0.689456 12 1 0 1.895987 1.173493 -1.697524 13 1 0 3.085168 1.139967 -0.418398 14 6 0 2.083393 -0.778520 -0.690279 15 1 0 1.895709 -1.171337 -1.698631 16 1 0 3.085770 -1.138703 -0.420340 17 8 0 -1.826772 -1.149609 -0.166019 18 8 0 -1.827016 1.149472 -0.165593 19 6 0 -2.507151 -0.000194 0.327055 20 1 0 -3.547205 -0.000234 -0.033776 21 1 0 -2.487849 -0.000457 1.423940 22 1 0 0.348140 1.244983 2.303957 23 1 0 0.349085 -1.246996 2.303111 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9294207 1.0021270 0.9342767 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 648.8475930991 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= 1.11D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\ex2endoTSb3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000133 -0.002194 -0.000050 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=164757679. 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) = -500.490276974 A.U. after 12 cycles NFock= 12 Conv=0.50D-08 -V/T= 2.0093 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 0.000113132 -0.000063243 -0.000090152 2 6 0.000046051 -0.000025995 0.000079713 3 6 0.000060817 0.000020439 0.000101171 4 6 0.000114719 0.000069940 -0.000107442 5 6 -0.000073038 0.000198093 -0.000076088 6 1 0.000044869 -0.000071608 0.000101114 7 6 -0.000112419 -0.000197758 -0.000099631 8 1 0.000051778 0.000073301 0.000108519 9 1 -0.000005375 -0.000013544 -0.000036347 10 1 0.000000239 0.000011971 -0.000032685 11 6 -0.000075745 -0.000079318 -0.000036875 12 1 0.000025083 -0.000015313 0.000009533 13 1 -0.000041251 -0.000015379 0.000017044 14 6 -0.000062617 0.000080237 -0.000035347 15 1 0.000024493 0.000015068 0.000009808 16 1 -0.000042641 0.000015445 0.000015915 17 8 0.000043290 0.000160589 0.000188055 18 8 0.000066932 -0.000157115 0.000188563 19 6 -0.000012220 -0.000005505 0.000306149 20 1 0.000007728 -0.000000535 -0.000181020 21 1 -0.000162701 0.000000237 -0.000376657 22 1 -0.000006378 0.000015952 -0.000026798 23 1 -0.000004748 -0.000015958 -0.000026544 ------------------------------------------------------------------- Cartesian Forces: Max 0.000376657 RMS 0.000099727 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000371530 RMS 0.000069737 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.03891 0.00022 0.00083 0.00190 0.00411 Eigenvalues --- 0.01344 0.01440 0.01498 0.01598 0.02301 Eigenvalues --- 0.02371 0.02529 0.02832 0.03216 0.03485 Eigenvalues --- 0.03606 0.04080 0.04362 0.04642 0.05188 Eigenvalues --- 0.05190 0.05474 0.07198 0.07204 0.07503 Eigenvalues --- 0.07548 0.07932 0.08524 0.09189 0.09504 Eigenvalues --- 0.09511 0.10051 0.10655 0.10969 0.11803 Eigenvalues --- 0.11869 0.12684 0.14569 0.18639 0.19002 Eigenvalues --- 0.23518 0.25510 0.25892 0.26095 0.28656 Eigenvalues --- 0.29781 0.29950 0.30414 0.31515 0.31907 Eigenvalues --- 0.32074 0.32721 0.33949 0.35268 0.35276 Eigenvalues --- 0.35973 0.36064 0.37482 0.38794 0.39112 Eigenvalues --- 0.41536 0.41725 0.43842 Eigenvectors required to have negative eigenvalues: R8 R4 D58 D60 D63 1 -0.56193 -0.56177 -0.17446 0.17430 0.15277 D67 R13 D3 D33 D20 1 -0.15270 0.12458 0.11761 -0.11758 -0.11188 RFO step: Lambda0=2.233236999D-07 Lambda=-1.57085679D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03958682 RMS(Int)= 0.00177089 Iteration 2 RMS(Cart)= 0.00213578 RMS(Int)= 0.00050210 Iteration 3 RMS(Cart)= 0.00000122 RMS(Int)= 0.00050210 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00050210 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61395 -0.00014 0.00000 0.00043 0.00035 2.61430 R2 2.66733 0.00005 0.00000 -0.00020 -0.00036 2.66697 R3 2.05501 -0.00001 0.00000 -0.00037 -0.00037 2.05464 R4 4.36457 0.00002 0.00000 -0.01059 -0.01063 4.35394 R5 2.05768 -0.00001 0.00000 0.00011 0.00011 2.05779 R6 2.86287 -0.00005 0.00000 0.00015 0.00026 2.86313 R7 2.61406 -0.00016 0.00000 -0.00044 -0.00052 2.61354 R8 4.36263 0.00003 0.00000 0.00455 0.00451 4.36714 R9 2.05769 -0.00001 0.00000 0.00006 0.00006 2.05775 R10 2.86293 -0.00005 0.00000 -0.00042 -0.00031 2.86262 R11 2.05500 -0.00001 0.00000 -0.00031 -0.00031 2.05469 R12 2.04244 -0.00002 0.00000 0.00072 0.00072 2.04316 R13 2.61219 -0.00010 0.00000 0.00001 -0.00002 2.61217 R14 2.62566 0.00006 0.00000 0.00096 0.00102 2.62668 R15 2.04248 -0.00002 0.00000 0.00039 0.00039 2.04288 R16 2.62587 0.00004 0.00000 -0.00090 -0.00089 2.62498 R17 2.07551 -0.00002 0.00000 0.00012 0.00012 2.07563 R18 2.07641 -0.00004 0.00000 -0.00011 -0.00011 2.07630 R19 2.94462 -0.00011 0.00000 -0.00089 -0.00059 2.94403 R20 2.07552 -0.00002 0.00000 0.00004 0.00004 2.07556 R21 2.07643 -0.00004 0.00000 -0.00024 -0.00024 2.07619 R22 2.69058 -0.00012 0.00000 -0.00325 -0.00332 2.68726 R23 2.69047 -0.00011 0.00000 -0.00220 -0.00230 2.68816 R24 2.08034 0.00006 0.00000 0.00403 0.00403 2.08437 R25 2.07313 -0.00037 0.00000 -0.00253 -0.00253 2.07060 A1 2.06889 0.00000 0.00000 -0.00064 -0.00056 2.06833 A2 2.09674 -0.00003 0.00000 0.00060 0.00056 2.09731 A3 2.09068 0.00002 0.00000 0.00059 0.00054 2.09122 A4 1.70749 0.00006 0.00000 -0.00123 -0.00111 1.70639 A5 2.07732 0.00002 0.00000 -0.00033 -0.00044 2.07688 A6 2.10399 -0.00002 0.00000 -0.00023 -0.00027 2.10372 A7 1.73460 0.00000 0.00000 0.00160 0.00163 1.73623 A8 1.63904 -0.00007 0.00000 0.00381 0.00364 1.64268 A9 2.02422 0.00000 0.00000 -0.00114 -0.00100 2.02323 A10 1.70794 0.00006 0.00000 -0.00475 -0.00462 1.70331 A11 2.07726 0.00002 0.00000 0.00015 0.00004 2.07730 A12 2.10377 -0.00002 0.00000 0.00161 0.00157 2.10534 A13 1.73452 0.00000 0.00000 0.00181 0.00184 1.73635 A14 1.63944 -0.00007 0.00000 0.00057 0.00040 1.63984 A15 2.02418 0.00000 0.00000 -0.00069 -0.00054 2.02363 A16 2.06877 0.00001 0.00000 0.00032 0.00040 2.06918 A17 2.09071 0.00002 0.00000 0.00035 0.00030 2.09101 A18 2.09680 -0.00003 0.00000 0.00018 0.00014 2.09694 A19 1.54683 -0.00014 0.00000 0.00159 0.00148 1.54830 A20 1.86738 0.00000 0.00000 0.00201 0.00202 1.86941 A21 1.80920 0.00018 0.00000 -0.00668 -0.00613 1.80306 A22 2.21768 0.00008 0.00000 -0.00052 -0.00028 2.21740 A23 2.01754 -0.00004 0.00000 0.00334 0.00382 2.02135 A24 1.90706 -0.00006 0.00000 -0.00135 -0.00223 1.90483 A25 1.86786 0.00000 0.00000 -0.00181 -0.00178 1.86607 A26 1.54745 -0.00014 0.00000 -0.00354 -0.00365 1.54380 A27 1.80919 0.00017 0.00000 -0.00703 -0.00650 1.80270 A28 2.21735 0.00009 0.00000 0.00222 0.00244 2.21979 A29 1.90692 -0.00005 0.00000 -0.00010 -0.00102 1.90590 A30 2.01737 -0.00004 0.00000 0.00481 0.00526 2.02263 A31 1.92355 0.00002 0.00000 -0.00027 -0.00025 1.92330 A32 1.88581 -0.00003 0.00000 0.00033 0.00035 1.88616 A33 1.96897 0.00002 0.00000 0.00002 -0.00003 1.96894 A34 1.83823 0.00001 0.00000 -0.00034 -0.00035 1.83787 A35 1.93701 -0.00001 0.00000 0.00007 0.00011 1.93712 A36 1.90482 0.00000 0.00000 0.00018 0.00017 1.90499 A37 1.96898 0.00001 0.00000 0.00000 -0.00005 1.96893 A38 1.92354 0.00002 0.00000 -0.00015 -0.00013 1.92341 A39 1.88587 -0.00002 0.00000 -0.00026 -0.00025 1.88563 A40 1.93704 -0.00001 0.00000 -0.00018 -0.00014 1.93690 A41 1.90479 0.00000 0.00000 0.00044 0.00043 1.90522 A42 1.83816 0.00001 0.00000 0.00017 0.00016 1.83832 A43 1.86560 0.00010 0.00000 0.00179 -0.00161 1.86399 A44 1.86562 0.00011 0.00000 0.00160 -0.00193 1.86370 A45 1.87945 -0.00010 0.00000 0.00053 -0.00219 1.87726 A46 1.91551 -0.00001 0.00000 0.00210 0.00274 1.91825 A47 1.91522 0.00006 0.00000 -0.00149 -0.00078 1.91444 A48 1.91552 -0.00001 0.00000 0.00206 0.00270 1.91822 A49 1.91533 0.00006 0.00000 -0.00251 -0.00179 1.91354 A50 1.92233 0.00000 0.00000 -0.00067 -0.00071 1.92163 D1 -1.14717 0.00004 0.00000 -0.00237 -0.00223 -1.14940 D2 -2.98572 0.00000 0.00000 -0.00340 -0.00334 -2.98906 D3 0.58544 0.00000 0.00000 0.00133 0.00134 0.58678 D4 1.74700 0.00003 0.00000 0.00024 0.00033 1.74733 D5 -0.09154 -0.00001 0.00000 -0.00080 -0.00079 -0.09233 D6 -2.80357 -0.00002 0.00000 0.00393 0.00389 -2.79968 D7 0.00013 0.00000 0.00000 -0.00127 -0.00127 -0.00114 D8 2.89503 -0.00002 0.00000 0.00262 0.00257 2.89761 D9 -2.89492 0.00002 0.00000 -0.00387 -0.00382 -2.89874 D10 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D11 -3.04675 0.00001 0.00000 0.00006 0.00013 -3.04662 D12 0.99297 -0.00003 0.00000 -0.00040 -0.00056 0.99241 D13 -1.02158 -0.00005 0.00000 0.00331 0.00388 -1.01769 D14 -0.93017 0.00004 0.00000 -0.00021 -0.00021 -0.93039 D15 3.10955 0.00000 0.00000 -0.00067 -0.00090 3.10865 D16 1.09500 -0.00001 0.00000 0.00304 0.00354 1.09855 D17 1.11448 0.00003 0.00000 -0.00028 -0.00016 1.11433 D18 -1.12898 -0.00001 0.00000 -0.00074 -0.00085 -1.12982 D19 3.13966 -0.00002 0.00000 0.00297 0.00360 -3.13993 D20 -0.55432 0.00000 0.00000 -0.00380 -0.00377 -0.55809 D21 -2.73023 -0.00001 0.00000 -0.00345 -0.00345 -2.73369 D22 1.55301 -0.00001 0.00000 -0.00343 -0.00344 1.54957 D23 1.21675 0.00003 0.00000 -0.00294 -0.00288 1.21387 D24 -0.95915 0.00002 0.00000 -0.00260 -0.00256 -0.96172 D25 -2.95910 0.00001 0.00000 -0.00257 -0.00254 -2.96164 D26 3.00438 -0.00001 0.00000 0.00061 0.00064 3.00502 D27 0.82847 -0.00002 0.00000 0.00096 0.00096 0.82943 D28 -1.17147 -0.00002 0.00000 0.00098 0.00098 -1.17050 D29 1.14733 -0.00004 0.00000 0.00146 0.00131 1.14865 D30 -1.74668 -0.00003 0.00000 -0.00247 -0.00257 -1.74925 D31 2.98603 0.00000 0.00000 0.00073 0.00066 2.98670 D32 0.09202 0.00001 0.00000 -0.00320 -0.00321 0.08880 D33 -0.58598 0.00000 0.00000 0.00335 0.00334 -0.58264 D34 2.80318 0.00002 0.00000 -0.00058 -0.00054 2.80265 D35 -0.99248 0.00003 0.00000 -0.00341 -0.00325 -0.99573 D36 3.04727 -0.00001 0.00000 -0.00406 -0.00413 3.04314 D37 1.02211 0.00005 0.00000 -0.00746 -0.00805 1.01406 D38 -3.10910 0.00000 0.00000 -0.00272 -0.00249 -3.11159 D39 0.93065 -0.00004 0.00000 -0.00338 -0.00337 0.92728 D40 -1.09451 0.00002 0.00000 -0.00678 -0.00729 -1.10180 D41 1.12940 0.00001 0.00000 -0.00243 -0.00232 1.12708 D42 -1.11403 -0.00003 0.00000 -0.00309 -0.00320 -1.11724 D43 -3.13919 0.00003 0.00000 -0.00649 -0.00713 3.13687 D44 2.73135 0.00001 0.00000 -0.00568 -0.00568 2.72567 D45 -1.55185 0.00001 0.00000 -0.00604 -0.00604 -1.55789 D46 0.55547 0.00000 0.00000 -0.00558 -0.00561 0.54987 D47 0.95954 -0.00002 0.00000 -0.00075 -0.00078 0.95876 D48 2.95953 -0.00002 0.00000 -0.00112 -0.00114 2.95838 D49 -1.21634 -0.00003 0.00000 -0.00065 -0.00071 -1.21705 D50 -0.82819 0.00002 0.00000 -0.00296 -0.00296 -0.83115 D51 1.17180 0.00002 0.00000 -0.00332 -0.00332 1.16848 D52 -3.00406 0.00001 0.00000 -0.00285 -0.00289 -3.00695 D53 -0.00029 0.00000 0.00000 0.00223 0.00223 0.00194 D54 1.77233 -0.00015 0.00000 -0.00298 -0.00300 1.76933 D55 -1.94854 -0.00017 0.00000 0.01131 0.01110 -1.93744 D56 -1.77184 0.00014 0.00000 -0.00133 -0.00131 -1.77315 D57 0.00078 0.00000 0.00000 -0.00654 -0.00653 -0.00576 D58 2.56309 -0.00003 0.00000 0.00776 0.00756 2.57066 D59 1.94779 0.00018 0.00000 -0.00513 -0.00490 1.94288 D60 -2.56277 0.00003 0.00000 -0.01034 -0.01013 -2.57291 D61 -0.00046 0.00000 0.00000 0.00395 0.00396 0.00351 D62 1.97723 0.00013 0.00000 0.08177 0.08161 2.05884 D63 -2.64597 0.00005 0.00000 0.08119 0.08129 -2.56468 D64 -0.00896 0.00006 0.00000 0.08331 0.08321 0.07425 D65 -1.97699 -0.00013 0.00000 -0.08402 -0.08384 -2.06083 D66 0.00968 -0.00007 0.00000 -0.08956 -0.08945 -0.07976 D67 2.64556 -0.00005 0.00000 -0.07781 -0.07787 2.56769 D68 -0.00068 0.00000 0.00000 0.00549 0.00549 0.00481 D69 2.16784 0.00003 0.00000 0.00516 0.00517 2.17301 D70 -2.09718 0.00002 0.00000 0.00552 0.00554 -2.09164 D71 -2.16918 -0.00003 0.00000 0.00578 0.00576 -2.16342 D72 -0.00067 0.00000 0.00000 0.00545 0.00545 0.00478 D73 2.01750 0.00000 0.00000 0.00581 0.00581 2.02332 D74 2.09576 -0.00002 0.00000 0.00605 0.00603 2.10178 D75 -2.01891 0.00000 0.00000 0.00572 0.00571 -2.01320 D76 -0.00074 0.00000 0.00000 0.00608 0.00608 0.00534 D77 0.01478 -0.00010 0.00000 -0.13713 -0.13703 -0.12225 D78 2.09921 -0.00019 0.00000 -0.13314 -0.13352 1.96569 D79 -2.06926 -0.00016 0.00000 -0.13357 -0.13314 -2.20241 D80 -0.01505 0.00011 0.00000 0.13947 0.13938 0.12433 D81 -2.09948 0.00019 0.00000 0.13546 0.13584 -1.96364 D82 2.06892 0.00016 0.00000 0.13657 0.13614 2.20506 Item Value Threshold Converged? Maximum Force 0.000372 0.000450 YES RMS Force 0.000070 0.000300 YES Maximum Displacement 0.301747 0.001800 NO RMS Displacement 0.039472 0.001200 NO Predicted change in Energy=-9.055507D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.757536 -0.705482 1.524278 2 6 0 1.092083 -1.365390 0.355314 3 6 0 1.096319 1.367253 0.358295 4 6 0 0.759168 0.705814 1.525168 5 6 0 -0.711080 -0.690589 -0.910263 6 1 0 -0.367238 -1.340900 -1.702633 7 6 0 -0.713878 0.691708 -0.909578 8 1 0 -0.368798 1.346166 -1.697780 9 1 0 0.960367 2.446311 0.304559 10 1 0 0.955755 -2.444378 0.300698 11 6 0 2.116603 0.779516 -0.594754 12 1 0 1.959063 1.172251 -1.608349 13 1 0 3.110234 1.140295 -0.295175 14 6 0 2.116903 -0.778395 -0.593747 15 1 0 1.964352 -1.172265 -1.607624 16 1 0 3.108928 -1.138614 -0.288445 17 8 0 -1.802629 -1.148877 -0.181883 18 8 0 -1.803604 1.145958 -0.177666 19 6 0 -2.554309 -0.002766 0.197064 20 1 0 -3.526629 -0.002279 -0.323712 21 1 0 -2.708177 -0.004324 1.281921 22 1 0 0.288205 1.246300 2.342654 23 1 0 0.285393 -1.246095 2.340958 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383429 0.000000 3 C 2.402190 2.732647 0.000000 4 C 1.411298 2.401932 1.383027 0.000000 5 C 2.843246 2.304005 3.018385 3.169054 0.000000 6 H 3.475893 2.522968 3.704527 3.984537 1.081195 7 C 3.168731 3.015477 2.310990 2.845708 1.382301 8 H 3.982404 3.701608 2.524769 3.474154 2.210365 9 H 3.385654 3.814313 1.088915 2.135344 3.756285 10 H 2.135462 1.088937 3.814657 3.385511 2.705650 11 C 2.922768 2.559862 1.514832 2.518358 3.202584 12 H 3.844854 3.323741 2.156396 3.387660 3.329739 13 H 3.500355 3.282458 2.129410 3.004985 4.281696 14 C 2.517782 1.515103 2.559645 2.921665 2.846996 15 H 3.388672 2.156682 3.326781 3.846302 2.806468 16 H 3.000435 2.129206 3.278451 3.494636 3.896132 17 O 3.108380 2.952086 3.876415 3.593982 1.389980 18 O 3.589412 3.869875 2.957326 3.108242 2.259029 19 C 3.636431 3.895890 3.902567 3.639379 2.257602 20 H 4.718435 4.863295 4.869537 4.720996 2.957216 21 H 3.544225 4.141628 4.148313 3.547668 3.043851 22 H 2.167824 3.378855 2.146009 1.087296 3.915556 23 H 1.087266 2.146570 3.379073 2.167931 3.445575 6 7 8 9 10 6 H 0.000000 7 C 2.209207 0.000000 8 H 2.687071 1.081044 0.000000 9 H 4.487129 2.712168 2.643172 0.000000 10 H 2.642217 3.753330 4.485151 4.890693 0.000000 11 C 3.448627 2.849288 2.777584 2.218975 3.541595 12 H 3.425857 2.804249 2.336061 2.505961 4.210831 13 H 4.497787 3.899045 3.756774 2.585978 4.224539 14 C 2.777949 3.205351 3.451284 3.541646 2.218963 15 H 2.339611 3.336852 3.434270 4.214086 2.505441 16 H 3.758268 4.283659 4.500548 4.221333 2.586168 17 O 2.099977 2.258910 3.252545 4.560279 3.085432 18 O 3.251636 1.389079 2.099880 3.092409 4.553395 19 C 3.191039 2.257020 3.191631 4.285147 4.277004 20 H 3.697983 2.955744 3.698413 5.150092 5.142519 21 H 4.021691 3.043741 4.021832 4.518746 4.510107 22 H 4.846397 3.448007 4.094720 2.458792 4.270399 23 H 4.097017 3.914027 4.843468 4.270406 2.459254 11 12 13 14 15 11 C 0.000000 12 H 1.098379 0.000000 13 H 1.098732 1.746609 0.000000 14 C 1.557912 2.204394 2.181106 0.000000 15 H 2.204209 2.344523 2.895428 1.098340 0.000000 16 H 2.181229 2.899041 2.278920 1.098672 1.746831 17 O 4.387429 4.644649 5.421196 3.958487 4.027832 18 O 3.959325 4.025569 4.915246 4.387099 4.649347 19 C 4.801703 5.001071 5.799650 4.800751 5.004291 20 H 5.703571 5.755226 6.734555 5.703045 5.759181 21 H 5.235916 5.614367 6.136065 5.234379 5.616590 22 H 3.491316 4.290416 3.864353 4.008238 4.925811 23 H 4.009343 4.924083 4.541341 3.490798 4.291346 16 17 18 19 20 16 H 0.000000 17 O 4.912723 0.000000 18 O 5.418903 2.294839 0.000000 19 C 5.796389 1.422038 1.422515 0.000000 20 H 6.732244 2.075326 2.075715 1.103002 0.000000 21 H 6.131181 2.067061 2.066832 1.095715 1.802200 22 H 4.535082 4.059771 3.276850 3.774071 4.818860 23 H 3.859749 3.276280 4.053306 3.769092 4.814463 21 22 23 21 H 0.000000 22 H 3.415776 0.000000 23 H 3.409548 2.492396 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 0.809057 -0.702075 1.472230 2 6 0 1.095912 -1.365737 0.292763 3 6 0 1.103551 1.366895 0.287683 4 6 0 0.812421 0.709214 1.468980 5 6 0 -0.755488 -0.692155 -0.901827 6 1 0 -0.444311 -1.345164 -1.705401 7 6 0 -0.756593 0.690141 -0.905022 8 1 0 -0.442443 1.341905 -1.708247 9 1 0 0.966862 2.445974 0.236297 10 1 0 0.956216 -2.444696 0.246744 11 6 0 2.084297 0.775113 -0.703603 12 1 0 1.886921 1.165179 -1.711238 13 1 0 3.089521 1.135431 -0.444939 14 6 0 2.082763 -0.782788 -0.698111 15 1 0 1.889415 -1.179332 -1.703955 16 1 0 3.085743 -1.143446 -0.431583 17 8 0 -1.817663 -1.146936 -0.129167 18 8 0 -1.815707 1.147901 -0.131541 19 6 0 -2.552249 0.001234 0.276150 20 1 0 -3.544567 0.001525 -0.205428 21 1 0 -2.662720 0.002957 1.366281 22 1 0 0.375094 1.252637 2.303036 23 1 0 0.369217 -1.239747 2.308651 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9399993 0.9974956 0.9283956 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 648.5647133457 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= 1.11D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\ex2endoTSb3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001316 -0.000519 0.000506 Ang= 0.17 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=164757679. 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) = -500.490424231 A.U. after 12 cycles NFock= 12 Conv=0.56D-08 -V/T= 2.0093 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 0.000096612 -0.000207734 -0.000202936 2 6 0.000084746 -0.000024807 0.000215056 3 6 -0.000046134 0.000076530 0.000068530 4 6 0.000118960 0.000166063 -0.000070860 5 6 -0.000058736 -0.000047935 -0.000677940 6 1 0.000221314 0.000009207 0.000109395 7 6 0.000306453 0.000040046 -0.000506975 8 1 0.000168964 -0.000024829 0.000054966 9 1 -0.000009982 -0.000006577 0.000003801 10 1 -0.000062100 0.000018726 -0.000029031 11 6 -0.000151811 -0.000080821 -0.000062800 12 1 -0.000009710 -0.000022149 0.000007760 13 1 -0.000011973 0.000024510 0.000031170 14 6 -0.000262370 0.000064611 -0.000071460 15 1 -0.000006619 0.000021287 0.000003601 16 1 0.000000313 -0.000023034 0.000035752 17 8 -0.000051558 -0.000498435 0.000794691 18 8 -0.000316694 0.000443594 0.000785967 19 6 -0.000053023 0.000066812 0.000168264 20 1 0.000223048 0.000012150 -0.000314823 21 1 0.000089423 -0.000010001 -0.000218018 22 1 -0.000125922 -0.000002998 -0.000059944 23 1 -0.000143203 0.000005782 -0.000064168 ------------------------------------------------------------------- Cartesian Forces: Max 0.000794691 RMS 0.000219405 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000517706 RMS 0.000108223 Search for a saddle point. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.03891 -0.00010 0.00025 0.00191 0.00411 Eigenvalues --- 0.01344 0.01440 0.01498 0.01599 0.02301 Eigenvalues --- 0.02370 0.02529 0.02831 0.03217 0.03484 Eigenvalues --- 0.03606 0.04080 0.04362 0.04642 0.05188 Eigenvalues --- 0.05190 0.05473 0.07199 0.07204 0.07503 Eigenvalues --- 0.07548 0.07929 0.08524 0.09189 0.09483 Eigenvalues --- 0.09505 0.10037 0.10655 0.10964 0.11804 Eigenvalues --- 0.11872 0.12667 0.14567 0.18628 0.18991 Eigenvalues --- 0.23390 0.25508 0.25891 0.25956 0.28656 Eigenvalues --- 0.29607 0.29901 0.30413 0.31513 0.31907 Eigenvalues --- 0.32031 0.32720 0.33947 0.35268 0.35275 Eigenvalues --- 0.35973 0.36064 0.37398 0.38793 0.39099 Eigenvalues --- 0.41533 0.41664 0.43840 Eigenvectors required to have negative eigenvalues: R4 R8 D60 D58 D63 1 0.56178 0.56172 -0.17477 0.17477 -0.15252 D67 R13 D33 D3 D46 1 0.15219 -0.12434 0.11767 -0.11761 -0.11196 RFO step: Lambda0=4.922057827D-09 Lambda=-4.74095879D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06030431 RMS(Int)= 0.02725445 Iteration 2 RMS(Cart)= 0.03664291 RMS(Int)= 0.00375613 Iteration 3 RMS(Cart)= 0.00188982 RMS(Int)= 0.00334677 Iteration 4 RMS(Cart)= 0.00000125 RMS(Int)= 0.00334677 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00334677 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61430 -0.00020 0.00000 -0.00424 -0.00461 2.60969 R2 2.66697 0.00019 0.00000 -0.00035 -0.00115 2.66581 R3 2.05464 0.00001 0.00000 -0.00055 -0.00055 2.05409 R4 4.35394 -0.00028 0.00000 0.03163 0.03122 4.38516 R5 2.05779 -0.00001 0.00000 -0.00007 -0.00007 2.05772 R6 2.86313 -0.00012 0.00000 -0.00281 -0.00207 2.86106 R7 2.61354 -0.00011 0.00000 0.00200 0.00160 2.61515 R8 4.36714 -0.00028 0.00000 -0.07017 -0.07044 4.29670 R9 2.05775 -0.00001 0.00000 0.00032 0.00032 2.05807 R10 2.86262 -0.00008 0.00000 0.00129 0.00207 2.86469 R11 2.05469 0.00001 0.00000 -0.00102 -0.00102 2.05367 R12 2.04316 -0.00002 0.00000 0.00006 0.00006 2.04322 R13 2.61217 0.00021 0.00000 0.00165 0.00124 2.61341 R14 2.62668 0.00037 0.00000 -0.00009 -0.00034 2.62634 R15 2.04288 0.00000 0.00000 0.00232 0.00232 2.04520 R16 2.62498 0.00052 0.00000 0.01358 0.01431 2.63929 R17 2.07563 -0.00001 0.00000 -0.00003 -0.00003 2.07561 R18 2.07630 0.00001 0.00000 -0.00037 -0.00037 2.07593 R19 2.94403 0.00002 0.00000 -0.00046 0.00149 2.94552 R20 2.07556 -0.00001 0.00000 0.00036 0.00036 2.07592 R21 2.07619 0.00002 0.00000 0.00061 0.00061 2.07680 R22 2.68726 0.00012 0.00000 -0.00069 -0.00168 2.68558 R23 2.68816 0.00002 0.00000 -0.00850 -0.00871 2.67945 R24 2.08437 -0.00005 0.00000 0.00876 0.00876 2.09313 R25 2.07060 -0.00023 0.00000 -0.00675 -0.00675 2.06385 A1 2.06833 0.00003 0.00000 0.00310 0.00366 2.07199 A2 2.09731 -0.00004 0.00000 -0.00131 -0.00157 2.09574 A3 2.09122 0.00000 0.00000 -0.00136 -0.00172 2.08950 A4 1.70639 -0.00003 0.00000 -0.02213 -0.02139 1.68499 A5 2.07688 0.00001 0.00000 0.00112 0.00035 2.07723 A6 2.10372 0.00000 0.00000 0.00841 0.00792 2.11164 A7 1.73623 -0.00002 0.00000 -0.00001 0.00027 1.73650 A8 1.64268 -0.00005 0.00000 -0.00389 -0.00493 1.63774 A9 2.02323 0.00003 0.00000 0.00173 0.00262 2.02585 A10 1.70331 -0.00004 0.00000 0.00091 0.00164 1.70495 A11 2.07730 0.00001 0.00000 -0.00254 -0.00315 2.07415 A12 2.10534 -0.00002 0.00000 -0.00244 -0.00286 2.10248 A13 1.73635 0.00001 0.00000 0.00129 0.00152 1.73787 A14 1.63984 -0.00005 0.00000 0.01526 0.01423 1.65407 A15 2.02363 0.00004 0.00000 -0.00218 -0.00128 2.02235 A16 2.06918 0.00000 0.00000 -0.00328 -0.00277 2.06641 A17 2.09101 0.00002 0.00000 0.00035 0.00000 2.09100 A18 2.09694 -0.00003 0.00000 0.00111 0.00085 2.09779 A19 1.54830 -0.00003 0.00000 -0.01921 -0.01940 1.52890 A20 1.86941 0.00000 0.00000 -0.01221 -0.01188 1.85752 A21 1.80306 -0.00021 0.00000 -0.03140 -0.02777 1.77530 A22 2.21740 0.00000 0.00000 0.01313 0.01388 2.23128 A23 2.02135 0.00005 0.00000 0.02228 0.02485 2.04620 A24 1.90483 0.00007 0.00000 -0.00026 -0.00699 1.89784 A25 1.86607 0.00002 0.00000 0.01410 0.01416 1.88023 A26 1.54380 -0.00001 0.00000 0.01525 0.01482 1.55862 A27 1.80270 -0.00016 0.00000 -0.02554 -0.02146 1.78124 A28 2.21979 -0.00002 0.00000 -0.00576 -0.00470 2.21509 A29 1.90590 0.00004 0.00000 -0.00956 -0.01520 1.89070 A30 2.02263 0.00006 0.00000 0.01205 0.01512 2.03776 A31 1.92330 0.00000 0.00000 -0.00110 -0.00100 1.92230 A32 1.88616 -0.00003 0.00000 -0.00077 -0.00069 1.88547 A33 1.96894 0.00002 0.00000 -0.00028 -0.00058 1.96836 A34 1.83787 0.00001 0.00000 0.00153 0.00149 1.83936 A35 1.93712 0.00000 0.00000 -0.00095 -0.00072 1.93639 A36 1.90499 0.00000 0.00000 0.00174 0.00169 1.90668 A37 1.96893 0.00005 0.00000 0.00005 -0.00032 1.96862 A38 1.92341 0.00000 0.00000 -0.00096 -0.00086 1.92254 A39 1.88563 -0.00005 0.00000 0.00209 0.00221 1.88783 A40 1.93690 -0.00001 0.00000 0.00058 0.00083 1.93773 A41 1.90522 -0.00001 0.00000 -0.00028 -0.00032 1.90490 A42 1.83832 0.00002 0.00000 -0.00153 -0.00158 1.83674 A43 1.86399 -0.00026 0.00000 -0.01878 -0.04217 1.82182 A44 1.86370 -0.00028 0.00000 -0.01628 -0.03770 1.82599 A45 1.87726 0.00041 0.00000 -0.00692 -0.02544 1.85181 A46 1.91825 -0.00017 0.00000 0.00502 0.00901 1.92726 A47 1.91444 -0.00014 0.00000 -0.00937 -0.00421 1.91023 A48 1.91822 -0.00018 0.00000 0.00516 0.00908 1.92730 A49 1.91354 -0.00014 0.00000 -0.00179 0.00335 1.91689 A50 1.92163 0.00023 0.00000 0.00750 0.00723 1.92886 D1 -1.14940 -0.00002 0.00000 -0.00414 -0.00310 -1.15250 D2 -2.98906 0.00002 0.00000 0.00910 0.00949 -2.97957 D3 0.58678 -0.00010 0.00000 -0.02049 -0.02051 0.56627 D4 1.74733 -0.00006 0.00000 -0.00234 -0.00164 1.74569 D5 -0.09233 -0.00002 0.00000 0.01089 0.01095 -0.08138 D6 -2.79968 -0.00014 0.00000 -0.01869 -0.01905 -2.81873 D7 -0.00114 0.00001 0.00000 0.01109 0.01108 0.00994 D8 2.89761 -0.00004 0.00000 0.00289 0.00258 2.90019 D9 -2.89874 0.00006 0.00000 0.00930 0.00961 -2.88913 D10 0.00000 0.00000 0.00000 0.00110 0.00111 0.00111 D11 -3.04662 -0.00001 0.00000 0.01862 0.01878 -3.02784 D12 0.99241 0.00000 0.00000 0.01446 0.01339 1.00580 D13 -1.01769 0.00001 0.00000 0.03388 0.03769 -0.98000 D14 -0.93039 -0.00002 0.00000 0.01363 0.01341 -0.91697 D15 3.10865 -0.00001 0.00000 0.00947 0.00803 3.11668 D16 1.09855 0.00001 0.00000 0.02889 0.03232 1.13087 D17 1.11433 0.00000 0.00000 0.01453 0.01505 1.12937 D18 -1.12982 0.00001 0.00000 0.01038 0.00966 -1.12016 D19 -3.13993 0.00003 0.00000 0.02979 0.03396 -3.10597 D20 -0.55809 0.00009 0.00000 0.03022 0.03046 -0.52764 D21 -2.73369 0.00007 0.00000 0.03016 0.03026 -2.70343 D22 1.54957 0.00007 0.00000 0.03133 0.03137 1.58095 D23 1.21387 0.00002 0.00000 0.00341 0.00365 1.21753 D24 -0.96172 0.00000 0.00000 0.00335 0.00346 -0.95826 D25 -2.96164 0.00000 0.00000 0.00451 0.00457 -2.95707 D26 3.00502 -0.00002 0.00000 0.00172 0.00189 3.00691 D27 0.82943 -0.00004 0.00000 0.00166 0.00169 0.83112 D28 -1.17050 -0.00004 0.00000 0.00282 0.00280 -1.16769 D29 1.14865 0.00000 0.00000 0.00761 0.00670 1.15534 D30 -1.74925 0.00004 0.00000 0.01595 0.01536 -1.73389 D31 2.98670 -0.00001 0.00000 0.00895 0.00857 2.99526 D32 0.08880 0.00004 0.00000 0.01729 0.01723 0.10603 D33 -0.58264 0.00008 0.00000 -0.01047 -0.01050 -0.59315 D34 2.80265 0.00013 0.00000 -0.00213 -0.00184 2.80081 D35 -0.99573 0.00001 0.00000 0.00529 0.00639 -0.98933 D36 3.04314 0.00003 0.00000 0.00289 0.00255 3.04569 D37 1.01406 -0.00002 0.00000 -0.01114 -0.01464 0.99942 D38 -3.11159 0.00000 0.00000 0.00737 0.00884 -3.10275 D39 0.92728 0.00003 0.00000 0.00497 0.00500 0.93228 D40 -1.10180 -0.00002 0.00000 -0.00906 -0.01219 -1.11399 D41 1.12708 -0.00003 0.00000 0.00599 0.00666 1.13374 D42 -1.11724 0.00000 0.00000 0.00359 0.00281 -1.11442 D43 3.13687 -0.00005 0.00000 -0.01044 -0.01437 3.12249 D44 2.72567 -0.00007 0.00000 0.01854 0.01851 2.74417 D45 -1.55789 -0.00007 0.00000 0.01935 0.01937 -1.53852 D46 0.54987 -0.00008 0.00000 0.02083 0.02065 0.57051 D47 0.95876 0.00002 0.00000 0.00850 0.00836 0.96711 D48 2.95838 0.00001 0.00000 0.00932 0.00922 2.96760 D49 -1.21705 0.00000 0.00000 0.01080 0.01050 -1.20655 D50 -0.83115 0.00002 0.00000 -0.00040 -0.00045 -0.83160 D51 1.16848 0.00002 0.00000 0.00041 0.00041 1.16889 D52 -3.00695 0.00001 0.00000 0.00190 0.00169 -3.00526 D53 0.00194 0.00001 0.00000 -0.01149 -0.01150 -0.00956 D54 1.76933 0.00000 0.00000 0.01801 0.01802 1.78735 D55 -1.93744 0.00017 0.00000 0.01548 0.01342 -1.92402 D56 -1.77315 0.00004 0.00000 0.01823 0.01814 -1.75501 D57 -0.00576 0.00003 0.00000 0.04773 0.04765 0.04190 D58 2.57066 0.00021 0.00000 0.04520 0.04305 2.61371 D59 1.94288 -0.00021 0.00000 -0.05391 -0.05212 1.89076 D60 -2.57291 -0.00021 0.00000 -0.02441 -0.02260 -2.59551 D61 0.00351 -0.00004 0.00000 -0.02694 -0.02720 -0.02370 D62 2.05884 0.00003 0.00000 0.21098 0.20784 2.26668 D63 -2.56468 -0.00009 0.00000 0.17931 0.17766 -2.38702 D64 0.07425 0.00010 0.00000 0.24011 0.23685 0.31110 D65 -2.06083 0.00001 0.00000 -0.19748 -0.19489 -2.25572 D66 -0.07976 -0.00004 0.00000 -0.19770 -0.19496 -0.27472 D67 2.56769 0.00008 0.00000 -0.20536 -0.20490 2.36278 D68 0.00481 -0.00001 0.00000 -0.02876 -0.02873 -0.02392 D69 2.17301 0.00002 0.00000 -0.02955 -0.02947 2.14354 D70 -2.09164 0.00003 0.00000 -0.03123 -0.03110 -2.12273 D71 -2.16342 -0.00002 0.00000 -0.02637 -0.02643 -2.18985 D72 0.00478 0.00000 0.00000 -0.02716 -0.02716 -0.02238 D73 2.02332 0.00001 0.00000 -0.02884 -0.02879 1.99452 D74 2.10178 -0.00004 0.00000 -0.02872 -0.02882 2.07297 D75 -2.01320 -0.00001 0.00000 -0.02950 -0.02955 -2.04276 D76 0.00534 0.00000 0.00000 -0.03119 -0.03118 -0.02585 D77 -0.12225 -0.00016 0.00000 -0.35918 -0.35740 -0.47965 D78 1.96569 -0.00023 0.00000 -0.35422 -0.35659 1.60910 D79 -2.20241 -0.00015 0.00000 -0.34771 -0.34455 -2.54696 D80 0.12433 0.00013 0.00000 0.34323 0.34157 0.46590 D81 -1.96364 0.00020 0.00000 0.33835 0.34082 -1.62282 D82 2.20506 0.00012 0.00000 0.32692 0.32374 2.52880 Item Value Threshold Converged? Maximum Force 0.000518 0.000450 NO RMS Force 0.000108 0.000300 YES Maximum Displacement 0.639931 0.001800 NO RMS Displacement 0.093748 0.001200 NO Predicted change in Energy=-4.726009D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.823489 -0.710410 1.537923 2 6 0 1.136314 -1.371503 0.366503 3 6 0 1.106429 1.360696 0.357907 4 6 0 0.813295 0.700241 1.538154 5 6 0 -0.732602 -0.690548 -0.828613 6 1 0 -0.413415 -1.355842 -1.618900 7 6 0 -0.716417 0.692312 -0.825428 8 1 0 -0.411240 1.340709 -1.636455 9 1 0 0.967008 2.439807 0.311161 10 1 0 0.998521 -2.450464 0.315948 11 6 0 2.110360 0.780494 -0.618580 12 1 0 1.930607 1.177915 -1.626623 13 1 0 3.108121 1.142972 -0.335981 14 6 0 2.113192 -0.778185 -0.626419 15 1 0 1.912382 -1.167596 -1.633792 16 1 0 3.120233 -1.138021 -0.373087 17 8 0 -1.766397 -1.126839 -0.008573 18 8 0 -1.766701 1.141996 -0.022107 19 6 0 -2.606331 0.010397 0.135878 20 1 0 -3.399040 0.006202 -0.637721 21 1 0 -3.046814 0.012541 1.135251 22 1 0 0.358491 1.237018 2.366444 23 1 0 0.375083 -1.252676 2.366413 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380988 0.000000 3 C 2.400411 2.732375 0.000000 4 C 1.410688 2.401922 1.383875 0.000000 5 C 2.832368 2.320528 2.999577 3.150504 0.000000 6 H 3.451383 2.518676 3.687448 3.962232 1.081226 7 C 3.150296 3.018715 2.273716 2.815421 1.382958 8 H 3.975968 3.709832 2.506232 3.462344 2.209499 9 H 3.383697 3.815469 1.089084 2.134298 3.739903 10 H 2.133459 1.088899 3.812918 3.384530 2.721050 11 C 2.920503 2.559344 1.515928 2.517999 3.207882 12 H 3.847835 3.332114 2.156626 3.390040 3.349725 13 H 3.487991 3.271710 2.129707 2.995766 4.284347 14 C 2.520378 1.514005 2.560719 2.925894 2.854314 15 H 3.384447 2.155235 3.317934 3.841621 2.805677 16 H 3.018252 2.130127 3.291404 3.514828 3.905390 17 O 3.045090 2.937051 3.817757 3.519289 1.389801 18 O 3.546010 3.859558 2.906393 3.047284 2.253448 19 C 3.774779 3.996276 3.956917 3.759800 2.220907 20 H 4.803823 4.845201 4.808865 4.791648 2.762570 21 H 3.957784 4.472707 4.435225 3.941536 3.115554 22 H 2.166829 3.377744 2.146842 1.086757 3.887722 23 H 1.086976 2.143183 3.376193 2.166086 3.427994 6 7 8 9 10 6 H 0.000000 7 C 2.217284 0.000000 8 H 2.696610 1.082274 0.000000 9 H 4.476343 2.679457 2.626935 0.000000 10 H 2.633514 3.757765 4.491358 4.890375 0.000000 11 C 3.454564 2.835707 2.776397 2.219232 3.542403 12 H 3.451728 2.807929 2.347520 2.505174 4.219894 13 H 4.504572 3.881977 3.757158 2.585524 4.217607 14 C 2.775329 3.195099 3.447121 3.542353 2.219700 15 H 2.333450 3.320135 3.419184 4.205940 2.506467 16 H 3.753154 4.274882 4.495721 4.231480 2.588231 17 O 2.115693 2.253668 3.251960 4.504963 3.082542 18 O 3.258884 1.396651 2.117280 3.044428 4.546042 19 C 3.123257 2.227305 3.119185 4.324523 4.368434 20 H 3.425177 2.775328 3.421305 5.087748 5.126718 21 H 4.048779 3.120433 4.048781 4.762511 4.806495 22 H 4.816817 3.411770 4.077553 2.457882 4.267517 23 H 4.063876 3.893867 4.833932 4.267184 2.455154 11 12 13 14 15 11 C 0.000000 12 H 1.098365 0.000000 13 H 1.098535 1.747431 0.000000 14 C 1.558701 2.204558 2.182907 0.000000 15 H 2.205653 2.345594 2.907376 1.098529 0.000000 16 H 2.181928 2.889658 2.281327 1.098995 1.746184 17 O 4.363401 4.647345 5.387036 3.943920 4.021990 18 O 3.939297 4.030614 4.884916 4.371025 4.633291 19 C 4.838329 5.005329 5.844684 4.845292 4.993812 20 H 5.563577 5.545807 6.612597 5.567773 5.530023 21 H 5.501102 5.810402 6.428501 5.509483 5.801202 22 H 3.491107 4.291809 3.856476 4.012138 4.919211 23 H 4.006888 4.926638 4.528968 3.493309 4.286277 16 17 18 19 20 16 H 0.000000 17 O 4.900219 0.000000 18 O 5.404053 2.268875 0.000000 19 C 5.862716 1.421148 1.417904 0.000000 20 H 6.624213 2.084499 2.081715 1.107638 0.000000 21 H 6.452236 2.060580 2.062483 1.092143 1.807632 22 H 4.557747 3.967830 3.198538 3.907709 4.965779 23 H 3.879930 3.200363 4.003338 3.931852 4.985338 21 22 23 21 H 0.000000 22 H 3.822471 0.000000 23 H 3.850443 2.489749 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 0.842513 -0.725980 1.453419 2 6 0 1.132857 -1.369249 0.266391 3 6 0 1.086063 1.362570 0.295568 4 6 0 0.823692 0.684446 1.473032 5 6 0 -0.766693 -0.684320 -0.877038 6 1 0 -0.461359 -1.336871 -1.683263 7 6 0 -0.758905 0.698448 -0.855441 8 1 0 -0.476088 1.359631 -1.664247 9 1 0 0.939019 2.441293 0.266625 10 1 0 1.000565 -2.448297 0.204303 11 6 0 2.071228 0.802003 -0.711036 12 1 0 1.866338 1.211770 -1.709292 13 1 0 3.072876 1.167055 -0.446050 14 6 0 2.083424 -0.756380 -0.740100 15 1 0 1.862312 -1.133502 -1.747897 16 1 0 3.098110 -1.113109 -0.514387 17 8 0 -1.779024 -1.138224 -0.039957 18 8 0 -1.793521 1.130539 -0.022674 19 6 0 -2.622428 -0.008452 0.138774 20 1 0 -3.432357 -0.007346 -0.616789 21 1 0 -3.040246 -0.022566 1.147736 22 1 0 0.384424 1.207112 2.318553 23 1 0 0.416250 -1.282199 2.284343 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9677762 0.9967410 0.9246432 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 649.5396137862 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= 1.07D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\ex2endoTSb3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999963 -0.008003 -0.000701 -0.003204 Ang= -0.99 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=164757679. 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) = -500.490083724 A.U. after 12 cycles NFock= 12 Conv=0.94D-08 -V/T= 2.0093 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 0.000301391 0.000034356 0.000858211 2 6 -0.000519203 -0.000413399 -0.000749260 3 6 0.000387457 0.000032208 0.000274464 4 6 0.000090653 0.000254619 -0.000201631 5 6 0.004008608 -0.001386962 -0.000084110 6 1 -0.000185134 0.000065949 -0.000242979 7 6 0.000445131 0.001491885 -0.001058171 8 1 0.000166346 0.000088601 0.000124134 9 1 -0.000092789 -0.000058238 -0.000181319 10 1 0.000304546 -0.000032280 0.000035783 11 6 -0.000586401 -0.000338633 -0.000025509 12 1 0.000002527 -0.000106146 0.000061893 13 1 -0.000050034 -0.000023105 0.000103425 14 6 0.000241475 0.000458247 -0.000002734 15 1 -0.000059903 0.000115323 0.000100660 16 1 -0.000142203 0.000000205 0.000051674 17 8 -0.005487393 -0.001433960 -0.001281577 18 8 -0.002751937 0.001811573 -0.001098631 19 6 0.001504873 -0.000601227 0.002703441 20 1 0.002034993 -0.000199763 0.000155835 21 1 0.000641289 0.000259094 0.000531255 22 1 -0.000190806 -0.000019874 -0.000051829 23 1 -0.000063487 0.000001527 -0.000023023 ------------------------------------------------------------------- Cartesian Forces: Max 0.005487393 RMS 0.001113979 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002848832 RMS 0.000508724 Search for a saddle point. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.03889 0.00024 0.00177 0.00264 0.00415 Eigenvalues --- 0.01344 0.01441 0.01498 0.01599 0.02301 Eigenvalues --- 0.02368 0.02529 0.02832 0.03217 0.03485 Eigenvalues --- 0.03606 0.04080 0.04362 0.04639 0.05187 Eigenvalues --- 0.05189 0.05472 0.07198 0.07202 0.07503 Eigenvalues --- 0.07548 0.07930 0.08523 0.09185 0.09371 Eigenvalues --- 0.09511 0.09996 0.10655 0.10955 0.11802 Eigenvalues --- 0.11869 0.12557 0.14558 0.18554 0.18962 Eigenvalues --- 0.22735 0.25275 0.25516 0.25888 0.28460 Eigenvalues --- 0.28655 0.29879 0.30408 0.31509 0.31803 Eigenvalues --- 0.31910 0.32729 0.33950 0.35263 0.35272 Eigenvalues --- 0.35972 0.36063 0.36957 0.38791 0.39045 Eigenvalues --- 0.41449 0.41521 0.43836 Eigenvectors required to have negative eigenvalues: R8 R4 D58 D60 D67 1 -0.56322 -0.56050 -0.17540 0.17440 -0.15609 D63 R13 D3 D33 D46 1 0.15415 0.12358 0.11774 -0.11772 0.11203 RFO step: Lambda0=7.998655637D-06 Lambda=-1.34317402D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05158900 RMS(Int)= 0.00318744 Iteration 2 RMS(Cart)= 0.00388052 RMS(Int)= 0.00104260 Iteration 3 RMS(Cart)= 0.00000503 RMS(Int)= 0.00104259 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00104259 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60969 0.00076 0.00000 0.00354 0.00342 2.61311 R2 2.66581 0.00046 0.00000 0.00229 0.00200 2.66782 R3 2.05409 0.00001 0.00000 0.00022 0.00022 2.05431 R4 4.38516 -0.00020 0.00000 -0.02805 -0.02818 4.35698 R5 2.05772 -0.00001 0.00000 0.00003 0.00003 2.05775 R6 2.86106 -0.00003 0.00000 0.00084 0.00106 2.86212 R7 2.61515 0.00004 0.00000 -0.00198 -0.00214 2.61301 R8 4.29670 -0.00024 0.00000 0.05097 0.05091 4.34761 R9 2.05807 -0.00004 0.00000 -0.00037 -0.00037 2.05770 R10 2.86469 -0.00031 0.00000 -0.00284 -0.00258 2.86211 R11 2.05367 0.00003 0.00000 0.00064 0.00064 2.05431 R12 2.04322 0.00008 0.00000 0.00015 0.00015 2.04337 R13 2.61341 0.00184 0.00000 0.00122 0.00109 2.61450 R14 2.62634 0.00285 0.00000 0.00778 0.00762 2.63397 R15 2.04520 0.00001 0.00000 -0.00163 -0.00163 2.04357 R16 2.63929 0.00131 0.00000 -0.00626 -0.00596 2.63332 R17 2.07561 -0.00010 0.00000 -0.00026 -0.00026 2.07535 R18 2.07593 -0.00003 0.00000 0.00041 0.00041 2.07634 R19 2.94552 -0.00020 0.00000 -0.00292 -0.00230 2.94322 R20 2.07592 -0.00012 0.00000 -0.00034 -0.00034 2.07558 R21 2.07680 -0.00012 0.00000 -0.00055 -0.00055 2.07625 R22 2.68558 -0.00088 0.00000 -0.00105 -0.00139 2.68419 R23 2.67945 -0.00001 0.00000 0.00624 0.00625 2.68571 R24 2.09313 -0.00156 0.00000 -0.00689 -0.00689 2.08625 R25 2.06385 0.00023 0.00000 0.00325 0.00325 2.06710 A1 2.07199 -0.00013 0.00000 -0.00288 -0.00270 2.06929 A2 2.09574 0.00004 0.00000 0.00066 0.00056 2.09630 A3 2.08950 0.00008 0.00000 0.00088 0.00075 2.09025 A4 1.68499 0.00013 0.00000 0.01272 0.01296 1.69795 A5 2.07723 0.00012 0.00000 0.00066 0.00038 2.07760 A6 2.11164 -0.00028 0.00000 -0.00425 -0.00440 2.10724 A7 1.73650 0.00007 0.00000 0.00052 0.00061 1.73711 A8 1.63774 -0.00011 0.00000 0.00288 0.00254 1.64028 A9 2.02585 0.00013 0.00000 -0.00290 -0.00262 2.02323 A10 1.70495 0.00019 0.00000 -0.00468 -0.00443 1.70052 A11 2.07415 0.00009 0.00000 0.00349 0.00327 2.07742 A12 2.10248 -0.00016 0.00000 0.00212 0.00196 2.10444 A13 1.73787 -0.00017 0.00000 -0.00290 -0.00284 1.73504 A14 1.65407 -0.00011 0.00000 -0.00811 -0.00843 1.64564 A15 2.02235 0.00010 0.00000 0.00115 0.00141 2.02376 A16 2.06641 0.00014 0.00000 0.00222 0.00238 2.06879 A17 2.09100 -0.00007 0.00000 -0.00079 -0.00090 2.09011 A18 2.09779 -0.00007 0.00000 -0.00082 -0.00089 2.09690 A19 1.52890 0.00032 0.00000 0.01493 0.01489 1.54379 A20 1.85752 -0.00002 0.00000 0.00982 0.00995 1.86748 A21 1.77530 0.00042 0.00000 0.01408 0.01507 1.79037 A22 2.23128 -0.00023 0.00000 -0.00969 -0.00954 2.22174 A23 2.04620 0.00019 0.00000 -0.01605 -0.01526 2.03094 A24 1.89784 -0.00029 0.00000 0.00580 0.00360 1.90144 A25 1.88023 -0.00018 0.00000 -0.01130 -0.01131 1.86892 A26 1.55862 0.00021 0.00000 -0.01114 -0.01130 1.54732 A27 1.78124 -0.00006 0.00000 0.00345 0.00480 1.78604 A28 2.21509 -0.00015 0.00000 0.00485 0.00515 2.22024 A29 1.89070 0.00015 0.00000 0.01337 0.01159 1.90229 A30 2.03776 0.00001 0.00000 -0.00774 -0.00691 2.03085 A31 1.92230 -0.00004 0.00000 0.00126 0.00128 1.92358 A32 1.88547 -0.00017 0.00000 -0.00079 -0.00076 1.88470 A33 1.96836 0.00033 0.00000 0.00127 0.00120 1.96956 A34 1.83936 0.00009 0.00000 -0.00071 -0.00072 1.83865 A35 1.93639 -0.00011 0.00000 0.00005 0.00011 1.93651 A36 1.90668 -0.00012 0.00000 -0.00127 -0.00130 1.90538 A37 1.96862 0.00013 0.00000 0.00082 0.00071 1.96933 A38 1.92254 -0.00004 0.00000 -0.00034 -0.00030 1.92224 A39 1.88783 -0.00009 0.00000 -0.00134 -0.00131 1.88652 A40 1.93773 -0.00005 0.00000 -0.00101 -0.00093 1.93680 A41 1.90490 -0.00002 0.00000 0.00072 0.00071 1.90561 A42 1.83674 0.00006 0.00000 0.00117 0.00115 1.83790 A43 1.82182 -0.00064 0.00000 0.03552 0.02796 1.84978 A44 1.82599 -0.00054 0.00000 0.02971 0.02313 1.84913 A45 1.85181 0.00217 0.00000 0.02766 0.02197 1.87378 A46 1.92726 -0.00155 0.00000 -0.01422 -0.01281 1.91445 A47 1.91023 -0.00003 0.00000 0.00323 0.00464 1.91487 A48 1.92730 -0.00135 0.00000 -0.01327 -0.01190 1.91540 A49 1.91689 -0.00031 0.00000 -0.00504 -0.00368 1.91320 A50 1.92886 0.00108 0.00000 0.00253 0.00240 1.93126 D1 -1.15250 0.00009 0.00000 0.00160 0.00194 -1.15056 D2 -2.97957 -0.00011 0.00000 -0.00687 -0.00675 -2.98631 D3 0.56627 -0.00002 0.00000 0.01208 0.01208 0.57834 D4 1.74569 0.00004 0.00000 -0.00448 -0.00425 1.74143 D5 -0.08138 -0.00015 0.00000 -0.01295 -0.01293 -0.09432 D6 -2.81873 -0.00007 0.00000 0.00600 0.00589 -2.81285 D7 0.00994 -0.00010 0.00000 -0.01115 -0.01115 -0.00120 D8 2.90019 -0.00007 0.00000 -0.00855 -0.00864 2.89154 D9 -2.88913 -0.00004 0.00000 -0.00506 -0.00496 -2.89409 D10 0.00111 -0.00001 0.00000 -0.00246 -0.00245 -0.00134 D11 -3.02784 -0.00023 0.00000 -0.00967 -0.00958 -3.03742 D12 1.00580 -0.00009 0.00000 -0.00637 -0.00673 0.99908 D13 -0.98000 0.00006 0.00000 -0.02208 -0.02082 -1.00082 D14 -0.91697 -0.00006 0.00000 -0.00551 -0.00556 -0.92253 D15 3.11668 0.00008 0.00000 -0.00221 -0.00270 3.11397 D16 1.13087 0.00023 0.00000 -0.01792 -0.01680 1.11407 D17 1.12937 0.00006 0.00000 -0.00777 -0.00758 1.12180 D18 -1.12016 0.00020 0.00000 -0.00447 -0.00472 -1.12489 D19 -3.10597 0.00035 0.00000 -0.02018 -0.01882 -3.12479 D20 -0.52764 0.00000 0.00000 -0.01335 -0.01327 -0.54091 D21 -2.70343 0.00000 0.00000 -0.01237 -0.01234 -2.71577 D22 1.58095 -0.00001 0.00000 -0.01284 -0.01283 1.56812 D23 1.21753 0.00004 0.00000 0.00271 0.00279 1.22032 D24 -0.95826 0.00004 0.00000 0.00368 0.00372 -0.95454 D25 -2.95707 0.00003 0.00000 0.00321 0.00323 -2.95384 D26 3.00691 0.00008 0.00000 0.00427 0.00432 3.01122 D27 0.83112 0.00008 0.00000 0.00524 0.00524 0.83636 D28 -1.16769 0.00007 0.00000 0.00477 0.00476 -1.16294 D29 1.15534 0.00011 0.00000 -0.00157 -0.00184 1.15350 D30 -1.73389 0.00008 0.00000 -0.00418 -0.00436 -1.73825 D31 2.99526 0.00006 0.00000 -0.00681 -0.00694 2.98833 D32 0.10603 0.00003 0.00000 -0.00943 -0.00945 0.09658 D33 -0.59315 0.00017 0.00000 0.01045 0.01044 -0.58271 D34 2.80081 0.00014 0.00000 0.00783 0.00792 2.80873 D35 -0.98933 0.00000 0.00000 -0.00418 -0.00383 -0.99316 D36 3.04569 0.00011 0.00000 -0.00221 -0.00238 3.04331 D37 0.99942 0.00006 0.00000 0.00801 0.00692 1.00634 D38 -3.10275 -0.00011 0.00000 -0.00578 -0.00530 -3.10805 D39 0.93228 0.00001 0.00000 -0.00381 -0.00385 0.92843 D40 -1.11399 -0.00004 0.00000 0.00641 0.00545 -1.10854 D41 1.13374 -0.00016 0.00000 -0.00456 -0.00432 1.12942 D42 -1.11442 -0.00004 0.00000 -0.00259 -0.00287 -1.11729 D43 3.12249 -0.00009 0.00000 0.00763 0.00643 3.12892 D44 2.74417 -0.00001 0.00000 -0.00920 -0.00919 2.73498 D45 -1.53852 -0.00001 0.00000 -0.00981 -0.00980 -1.54832 D46 0.57051 -0.00006 0.00000 -0.01114 -0.01120 0.55931 D47 0.96711 -0.00013 0.00000 0.00090 0.00084 0.96795 D48 2.96760 -0.00013 0.00000 0.00029 0.00024 2.96784 D49 -1.20655 -0.00018 0.00000 -0.00105 -0.00116 -1.20771 D50 -0.83160 0.00010 0.00000 0.00814 0.00812 -0.82347 D51 1.16889 0.00010 0.00000 0.00753 0.00752 1.17641 D52 -3.00526 0.00004 0.00000 0.00619 0.00612 -2.99914 D53 -0.00956 -0.00002 0.00000 0.00597 0.00597 -0.00359 D54 1.78735 0.00004 0.00000 -0.01615 -0.01624 1.77111 D55 -1.92402 0.00007 0.00000 0.00115 0.00051 -1.92351 D56 -1.75501 -0.00033 0.00000 -0.01806 -0.01803 -1.77305 D57 0.04190 -0.00028 0.00000 -0.04018 -0.04024 0.00165 D58 2.61371 -0.00025 0.00000 -0.02287 -0.02349 2.59022 D59 1.89076 0.00033 0.00000 0.02900 0.02947 1.92023 D60 -2.59551 0.00038 0.00000 0.00687 0.00725 -2.58826 D61 -0.02370 0.00042 0.00000 0.02418 0.02401 0.00031 D62 2.26668 -0.00135 0.00000 -0.11480 -0.11561 2.15107 D63 -2.38702 -0.00071 0.00000 -0.09402 -0.09448 -2.48150 D64 0.31110 -0.00141 0.00000 -0.13418 -0.13504 0.17607 D65 -2.25572 0.00101 0.00000 0.10379 0.10436 -2.15136 D66 -0.27472 0.00084 0.00000 0.09775 0.09829 -0.17643 D67 2.36278 0.00081 0.00000 0.11681 0.11663 2.47942 D68 -0.02392 0.00005 0.00000 0.01214 0.01214 -0.01178 D69 2.14354 0.00006 0.00000 0.01153 0.01156 2.15510 D70 -2.12273 0.00009 0.00000 0.01280 0.01284 -2.10989 D71 -2.18985 -0.00006 0.00000 0.00950 0.00947 -2.18037 D72 -0.02238 -0.00004 0.00000 0.00890 0.00889 -0.01349 D73 1.99452 -0.00001 0.00000 0.01017 0.01018 2.00470 D74 2.07297 -0.00003 0.00000 0.01108 0.01105 2.08401 D75 -2.04276 -0.00002 0.00000 0.01048 0.01047 -2.03229 D76 -0.02585 0.00001 0.00000 0.01175 0.01176 -0.01409 D77 -0.47965 0.00132 0.00000 0.19564 0.19596 -0.28369 D78 1.60910 0.00015 0.00000 0.18840 0.18756 1.79666 D79 -2.54696 0.00048 0.00000 0.18448 0.18531 -2.36165 D80 0.46590 -0.00099 0.00000 -0.18187 -0.18210 0.28380 D81 -1.62282 0.00031 0.00000 -0.17401 -0.17312 -1.79595 D82 2.52880 0.00005 0.00000 -0.16508 -0.16597 2.36283 Item Value Threshold Converged? Maximum Force 0.002849 0.000450 NO RMS Force 0.000509 0.000300 NO Maximum Displacement 0.337597 0.001800 NO RMS Displacement 0.051326 0.001200 NO Predicted change in Energy=-8.602655D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.787166 -0.706802 1.529750 2 6 0 1.111572 -1.367226 0.358969 3 6 0 1.104583 1.366121 0.358368 4 6 0 0.782789 0.704939 1.529381 5 6 0 -0.717088 -0.693513 -0.873090 6 1 0 -0.387611 -1.350126 -1.666517 7 6 0 -0.715987 0.690019 -0.875091 8 1 0 -0.386375 1.342580 -1.671939 9 1 0 0.965072 2.444720 0.305138 10 1 0 0.976815 -2.446478 0.306162 11 6 0 2.117072 0.780456 -0.603799 12 1 0 1.953887 1.177661 -1.614593 13 1 0 3.112833 1.138466 -0.307926 14 6 0 2.114628 -0.777014 -0.610279 15 1 0 1.936565 -1.165618 -1.622038 16 1 0 3.113184 -1.140772 -0.331498 17 8 0 -1.786274 -1.144055 -0.100670 18 8 0 -1.783636 1.145501 -0.104061 19 6 0 -2.579176 0.001554 0.175850 20 1 0 -3.472644 0.000882 -0.472623 21 1 0 -2.868166 0.004386 1.230844 22 1 0 0.313250 1.243207 2.348879 23 1 0 0.322109 -1.247674 2.350086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382797 0.000000 3 C 2.402061 2.733356 0.000000 4 C 1.411748 2.402464 1.382745 0.000000 5 C 2.834889 2.305614 3.012818 3.158666 0.000000 6 H 3.465558 2.520007 3.702000 3.975789 1.081306 7 C 3.161302 3.015813 2.300655 2.833380 1.383534 8 H 3.978438 3.702901 2.519059 3.467273 2.212059 9 H 3.385766 3.815139 1.088886 2.135143 3.750519 10 H 2.135323 1.088913 3.815096 3.386051 2.707920 11 C 2.921065 2.559393 1.514564 2.517235 3.205865 12 H 3.846990 3.328797 2.156249 3.388143 3.344433 13 H 3.491532 3.275406 2.128107 2.998791 4.282973 14 C 2.519287 1.514567 2.559589 2.923718 2.845112 15 H 3.386059 2.155376 3.320227 3.842086 2.797442 16 H 3.010471 2.129431 3.285560 3.507173 3.894143 17 O 3.077669 2.942547 3.856002 3.560327 1.393836 18 O 3.565022 3.861402 2.933313 3.073884 2.260731 19 C 3.696900 3.940649 3.932612 3.691830 2.247391 20 H 4.759863 4.855749 4.848241 4.755253 2.869781 21 H 3.735851 4.298814 4.289321 3.729527 3.088808 22 H 2.167510 3.378079 2.145565 1.087095 3.897892 23 H 1.087093 2.145248 3.378036 2.167598 3.431601 6 7 8 9 10 6 H 0.000000 7 C 2.212776 0.000000 8 H 2.692712 1.081409 0.000000 9 H 4.485313 2.701458 2.636277 0.000000 10 H 2.637254 3.754803 4.486438 4.891212 0.000000 11 C 3.455747 2.847455 2.779236 2.218793 3.541372 12 H 3.446015 2.812985 2.346767 2.503709 4.216438 13 H 4.504661 3.896491 3.761203 2.587474 4.217997 14 C 2.775842 3.199170 3.445986 3.541050 2.218466 15 H 2.331912 3.322250 3.419006 4.206227 2.505928 16 H 3.752556 4.278999 4.495635 4.227935 2.583709 17 O 2.109645 2.260325 3.257600 4.540252 3.081636 18 O 3.258575 1.393495 2.109365 3.067704 4.548702 19 C 3.166120 2.247206 3.165605 4.306677 4.319134 20 H 3.573238 2.869852 3.572614 5.125484 5.137486 21 H 4.047537 3.088192 4.046751 4.637443 4.652489 22 H 4.831148 3.429188 4.082441 2.458736 4.269283 23 H 4.080110 3.903084 4.836119 4.269541 2.458332 11 12 13 14 15 11 C 0.000000 12 H 1.098228 0.000000 13 H 1.098750 1.747017 0.000000 14 C 1.557486 2.203460 2.181030 0.000000 15 H 2.203769 2.343355 2.901603 1.098351 0.000000 16 H 2.181170 2.892306 2.279360 1.098705 1.746581 17 O 4.380981 4.655226 5.408706 3.951133 4.021760 18 O 3.949496 4.031355 4.900716 4.375932 4.635237 19 C 4.823825 5.013739 5.824566 4.822444 4.998661 20 H 5.645341 5.668875 6.685038 5.642843 5.651674 21 H 5.368501 5.720601 6.279036 5.369223 5.709052 22 H 3.490877 4.290116 3.860991 4.010345 4.919935 23 H 4.007573 4.925812 4.532861 3.492621 4.288469 16 17 18 19 20 16 H 0.000000 17 O 4.904893 0.000000 18 O 5.409031 2.289560 0.000000 19 C 5.827973 1.420415 1.421214 0.000000 20 H 6.685538 2.071974 2.073341 1.103994 0.000000 21 H 6.287197 2.064543 2.064054 1.093862 1.807542 22 H 4.550539 4.013391 3.228527 3.824903 4.882339 23 H 3.872004 3.234535 4.022970 3.834753 4.891496 21 22 23 21 H 0.000000 22 H 3.592504 0.000000 23 H 3.605303 2.490897 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 0.818870 -0.707680 1.466868 2 6 0 1.108387 -1.367047 0.286383 3 6 0 1.100258 1.366297 0.288165 4 6 0 0.813904 0.704059 1.467753 5 6 0 -0.756582 -0.693167 -0.889896 6 1 0 -0.450712 -1.349015 -1.693344 7 6 0 -0.756110 0.690367 -0.890829 8 1 0 -0.450748 1.343695 -1.696659 9 1 0 0.958773 2.444876 0.239989 10 1 0 0.972556 -2.446315 0.236773 11 6 0 2.083758 0.781826 -0.704319 12 1 0 1.890250 1.179750 -1.709464 13 1 0 3.087774 1.140038 -0.438076 14 6 0 2.081762 -0.775640 -0.711961 15 1 0 1.873678 -1.163530 -1.718250 16 1 0 3.088359 -1.139181 -0.463459 17 8 0 -1.802001 -1.144778 -0.086202 18 8 0 -1.800409 1.144781 -0.087850 19 6 0 -2.586750 0.000269 0.214820 20 1 0 -3.499213 -0.000285 -0.406642 21 1 0 -2.844058 0.002150 1.277987 22 1 0 0.368863 1.241481 2.301354 23 1 0 0.378780 -1.249396 2.300316 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9515074 0.9975265 0.9262802 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 648.8481809874 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= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\ex2endoTSb3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999976 0.006335 0.001188 0.002483 Ang= 0.79 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=164757679. 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) = -500.490576087 A.U. after 12 cycles NFock= 12 Conv=0.72D-08 -V/T= 2.0093 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 0.000003394 0.000026706 -0.000205587 2 6 -0.000089875 0.000113719 0.000123219 3 6 0.000039690 -0.000027530 0.000088458 4 6 -0.000104405 -0.000081152 -0.000018745 5 6 -0.001068544 0.000311593 0.000323954 6 1 0.000025722 0.000007634 0.000025885 7 6 -0.000486069 -0.000291514 0.000199213 8 1 0.000083803 -0.000000088 0.000056721 9 1 -0.000021952 0.000009869 0.000028495 10 1 -0.000033188 -0.000000955 0.000048296 11 6 0.000055368 0.000050055 -0.000001071 12 1 -0.000032045 0.000018516 -0.000014387 13 1 0.000005447 0.000008353 -0.000052341 14 6 -0.000010302 -0.000068526 0.000003011 15 1 0.000026921 -0.000013209 -0.000016754 16 1 0.000007456 -0.000006183 0.000010992 17 8 0.001212002 -0.000037661 0.000162067 18 8 0.000534845 -0.000328166 0.000131657 19 6 0.000180579 0.000311965 -0.001023634 20 1 -0.000491054 0.000081140 0.000222613 21 1 0.000147050 -0.000081759 -0.000111151 22 1 0.000007017 -0.000006542 0.000004846 23 1 0.000008139 0.000003735 0.000014243 ------------------------------------------------------------------- Cartesian Forces: Max 0.001212002 RMS 0.000276321 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000954922 RMS 0.000133885 Search for a saddle point. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.03891 0.00024 0.00187 0.00359 0.00440 Eigenvalues --- 0.01344 0.01442 0.01498 0.01600 0.02302 Eigenvalues --- 0.02373 0.02529 0.02833 0.03217 0.03491 Eigenvalues --- 0.03607 0.04080 0.04362 0.04642 0.05188 Eigenvalues --- 0.05190 0.05474 0.07199 0.07204 0.07503 Eigenvalues --- 0.07548 0.07940 0.08524 0.09193 0.09445 Eigenvalues --- 0.09530 0.10092 0.10657 0.10962 0.11802 Eigenvalues --- 0.11867 0.12635 0.14564 0.18602 0.18983 Eigenvalues --- 0.23144 0.25512 0.25795 0.25891 0.28656 Eigenvalues --- 0.29198 0.29885 0.30411 0.31511 0.31911 Eigenvalues --- 0.31971 0.32740 0.33961 0.35266 0.35274 Eigenvalues --- 0.35973 0.36064 0.37269 0.38792 0.39084 Eigenvalues --- 0.41529 0.41596 0.43840 Eigenvectors required to have negative eigenvalues: R8 R4 D60 D58 D67 1 0.56347 0.56027 -0.17468 0.17434 0.15665 D63 R13 D33 D3 D46 1 -0.15570 -0.12391 0.11795 -0.11732 -0.11235 RFO step: Lambda0=4.747706984D-07 Lambda=-2.02032321D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00807085 RMS(Int)= 0.00004374 Iteration 2 RMS(Cart)= 0.00005300 RMS(Int)= 0.00001381 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001381 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61311 -0.00018 0.00000 0.00061 0.00061 2.61372 R2 2.66782 -0.00012 0.00000 -0.00060 -0.00058 2.66723 R3 2.05431 0.00001 0.00000 -0.00004 -0.00004 2.05427 R4 4.35698 -0.00005 0.00000 -0.01879 -0.01879 4.33819 R5 2.05775 0.00000 0.00000 0.00005 0.00005 2.05779 R6 2.86212 0.00001 0.00000 0.00069 0.00068 2.86280 R7 2.61301 -0.00003 0.00000 -0.00057 -0.00056 2.61245 R8 4.34761 -0.00002 0.00000 0.01253 0.01253 4.36013 R9 2.05770 0.00001 0.00000 0.00005 0.00005 2.05775 R10 2.86211 0.00002 0.00000 -0.00038 -0.00038 2.86173 R11 2.05431 0.00000 0.00000 0.00003 0.00003 2.05434 R12 2.04337 -0.00002 0.00000 0.00040 0.00040 2.04378 R13 2.61450 -0.00031 0.00000 -0.00034 -0.00035 2.61415 R14 2.63397 -0.00095 0.00000 -0.00084 -0.00084 2.63313 R15 2.04357 -0.00002 0.00000 -0.00032 -0.00032 2.04325 R16 2.63332 -0.00064 0.00000 -0.00337 -0.00338 2.62995 R17 2.07535 0.00002 0.00000 0.00031 0.00031 2.07566 R18 2.07634 -0.00001 0.00000 0.00004 0.00004 2.07638 R19 2.94322 0.00002 0.00000 0.00032 0.00032 2.94354 R20 2.07558 0.00001 0.00000 -0.00015 -0.00015 2.07543 R21 2.07625 0.00001 0.00000 -0.00005 -0.00005 2.07620 R22 2.68419 0.00008 0.00000 0.00001 0.00001 2.68421 R23 2.68571 -0.00031 0.00000 -0.00073 -0.00073 2.68498 R24 2.08625 0.00027 0.00000 0.00094 0.00094 2.08719 R25 2.06710 -0.00015 0.00000 -0.00048 -0.00048 2.06662 A1 2.06929 0.00003 0.00000 -0.00114 -0.00115 2.06814 A2 2.09630 -0.00001 0.00000 0.00083 0.00084 2.09714 A3 2.09025 -0.00002 0.00000 0.00024 0.00024 2.09050 A4 1.69795 -0.00005 0.00000 0.00380 0.00382 1.70177 A5 2.07760 -0.00002 0.00000 -0.00084 -0.00084 2.07676 A6 2.10724 0.00005 0.00000 -0.00307 -0.00311 2.10413 A7 1.73711 0.00000 0.00000 -0.00099 -0.00099 1.73612 A8 1.64028 0.00005 0.00000 0.00629 0.00629 1.64657 A9 2.02323 -0.00002 0.00000 0.00014 0.00014 2.02337 A10 1.70052 -0.00007 0.00000 -0.00415 -0.00414 1.69638 A11 2.07742 -0.00002 0.00000 -0.00007 -0.00008 2.07735 A12 2.10444 0.00005 0.00000 0.00330 0.00326 2.10770 A13 1.73504 0.00002 0.00000 0.00080 0.00080 1.73583 A14 1.64564 0.00003 0.00000 -0.00479 -0.00480 1.64084 A15 2.02376 -0.00002 0.00000 0.00023 0.00023 2.02399 A16 2.06879 -0.00003 0.00000 0.00090 0.00089 2.06968 A17 2.09011 0.00000 0.00000 -0.00001 -0.00001 2.09010 A18 2.09690 0.00002 0.00000 -0.00053 -0.00053 2.09637 A19 1.54379 0.00002 0.00000 0.00571 0.00573 1.54952 A20 1.86748 -0.00001 0.00000 0.00368 0.00366 1.87113 A21 1.79037 -0.00026 0.00000 -0.00362 -0.00360 1.78677 A22 2.22174 -0.00002 0.00000 -0.00319 -0.00321 2.21853 A23 2.03094 -0.00007 0.00000 -0.00005 -0.00005 2.03089 A24 1.90144 0.00019 0.00000 -0.00029 -0.00029 1.90115 A25 1.86892 0.00004 0.00000 -0.00340 -0.00341 1.86551 A26 1.54732 -0.00001 0.00000 -0.00619 -0.00617 1.54115 A27 1.78604 -0.00017 0.00000 -0.00014 -0.00012 1.78592 A28 2.22024 0.00002 0.00000 0.00289 0.00286 2.22310 A29 1.90229 0.00005 0.00000 0.00032 0.00030 1.90259 A30 2.03085 0.00000 0.00000 0.00236 0.00234 2.03319 A31 1.92358 0.00001 0.00000 -0.00102 -0.00099 1.92259 A32 1.88470 0.00003 0.00000 0.00201 0.00203 1.88673 A33 1.96956 -0.00006 0.00000 -0.00044 -0.00051 1.96905 A34 1.83865 -0.00002 0.00000 -0.00088 -0.00089 1.83775 A35 1.93651 0.00003 0.00000 0.00042 0.00044 1.93695 A36 1.90538 0.00002 0.00000 -0.00006 -0.00004 1.90534 A37 1.96933 -0.00002 0.00000 -0.00002 -0.00009 1.96924 A38 1.92224 0.00000 0.00000 0.00079 0.00082 1.92306 A39 1.88652 0.00001 0.00000 -0.00139 -0.00137 1.88516 A40 1.93680 0.00001 0.00000 -0.00031 -0.00029 1.93651 A41 1.90561 0.00001 0.00000 0.00011 0.00013 1.90574 A42 1.83790 -0.00001 0.00000 0.00084 0.00083 1.83872 A43 1.84978 -0.00018 0.00000 -0.00158 -0.00160 1.84818 A44 1.84913 -0.00012 0.00000 -0.00133 -0.00136 1.84776 A45 1.87378 -0.00003 0.00000 -0.00066 -0.00068 1.87311 A46 1.91445 0.00037 0.00000 0.00362 0.00362 1.91807 A47 1.91487 -0.00027 0.00000 -0.00209 -0.00209 1.91278 A48 1.91540 0.00025 0.00000 0.00273 0.00273 1.91812 A49 1.91320 -0.00014 0.00000 -0.00184 -0.00183 1.91137 A50 1.93126 -0.00018 0.00000 -0.00172 -0.00172 1.92954 D1 -1.15056 -0.00003 0.00000 -0.00205 -0.00205 -1.15261 D2 -2.98631 0.00001 0.00000 -0.00296 -0.00297 -2.98928 D3 0.57834 0.00000 0.00000 0.00707 0.00706 0.58540 D4 1.74143 -0.00002 0.00000 -0.00233 -0.00233 1.73911 D5 -0.09432 0.00001 0.00000 -0.00325 -0.00325 -0.09756 D6 -2.81285 0.00001 0.00000 0.00679 0.00678 -2.80607 D7 -0.00120 -0.00001 0.00000 -0.00060 -0.00060 -0.00180 D8 2.89154 0.00000 0.00000 0.00091 0.00092 2.89246 D9 -2.89409 -0.00002 0.00000 -0.00041 -0.00041 -2.89450 D10 -0.00134 -0.00001 0.00000 0.00111 0.00111 -0.00023 D11 -3.03742 0.00003 0.00000 -0.00674 -0.00673 -3.04416 D12 0.99908 0.00004 0.00000 -0.00623 -0.00624 0.99284 D13 -1.00082 -0.00006 0.00000 -0.00574 -0.00574 -1.00656 D14 -0.92253 -0.00001 0.00000 -0.00683 -0.00682 -0.92935 D15 3.11397 0.00000 0.00000 -0.00632 -0.00633 3.10765 D16 1.11407 -0.00010 0.00000 -0.00583 -0.00582 1.10825 D17 1.12180 -0.00002 0.00000 -0.00544 -0.00542 1.11637 D18 -1.12489 -0.00001 0.00000 -0.00493 -0.00493 -1.12982 D19 -3.12479 -0.00011 0.00000 -0.00444 -0.00443 -3.12922 D20 -0.54091 0.00000 0.00000 -0.01906 -0.01906 -0.55996 D21 -2.71577 0.00000 0.00000 -0.01924 -0.01923 -2.73500 D22 1.56812 0.00001 0.00000 -0.01989 -0.01989 1.54823 D23 1.22032 -0.00002 0.00000 -0.01126 -0.01127 1.20905 D24 -0.95454 -0.00001 0.00000 -0.01144 -0.01145 -0.96599 D25 -2.95384 -0.00001 0.00000 -0.01209 -0.01210 -2.96594 D26 3.01122 0.00000 0.00000 -0.00912 -0.00913 3.00210 D27 0.83636 0.00000 0.00000 -0.00931 -0.00930 0.82706 D28 -1.16294 0.00001 0.00000 -0.00995 -0.00996 -1.17289 D29 1.15350 0.00001 0.00000 -0.00203 -0.00203 1.15147 D30 -1.73825 0.00000 0.00000 -0.00362 -0.00363 -1.74188 D31 2.98833 -0.00002 0.00000 -0.00364 -0.00363 2.98469 D32 0.09658 -0.00002 0.00000 -0.00523 -0.00523 0.09135 D33 -0.58271 0.00001 0.00000 0.00547 0.00549 -0.57722 D34 2.80873 0.00000 0.00000 0.00388 0.00389 2.81262 D35 -0.99316 0.00000 0.00000 -0.00659 -0.00658 -0.99974 D36 3.04331 -0.00003 0.00000 -0.00662 -0.00663 3.03669 D37 1.00634 -0.00001 0.00000 -0.00759 -0.00759 0.99875 D38 -3.10805 0.00003 0.00000 -0.00558 -0.00558 -3.11362 D39 0.92843 0.00001 0.00000 -0.00561 -0.00562 0.92281 D40 -1.10854 0.00003 0.00000 -0.00658 -0.00659 -1.11513 D41 1.12942 0.00004 0.00000 -0.00487 -0.00487 1.12455 D42 -1.11729 0.00002 0.00000 -0.00490 -0.00491 -1.12221 D43 3.12892 0.00004 0.00000 -0.00587 -0.00588 3.12304 D44 2.73498 -0.00003 0.00000 -0.01821 -0.01822 2.71676 D45 -1.54832 -0.00003 0.00000 -0.01868 -0.01868 -1.56700 D46 0.55931 -0.00003 0.00000 -0.01766 -0.01766 0.54165 D47 0.96795 0.00003 0.00000 -0.01100 -0.01100 0.95696 D48 2.96784 0.00003 0.00000 -0.01147 -0.01146 2.95638 D49 -1.20771 0.00003 0.00000 -0.01044 -0.01043 -1.21815 D50 -0.82347 -0.00001 0.00000 -0.00947 -0.00947 -0.83294 D51 1.17641 -0.00001 0.00000 -0.00994 -0.00993 1.16648 D52 -2.99914 0.00000 0.00000 -0.00891 -0.00891 -3.00805 D53 -0.00359 -0.00001 0.00000 0.00759 0.00760 0.00400 D54 1.77111 0.00002 0.00000 -0.00219 -0.00221 1.76890 D55 -1.92351 0.00015 0.00000 0.00923 0.00923 -1.91428 D56 -1.77305 -0.00002 0.00000 -0.00166 -0.00164 -1.77469 D57 0.00165 0.00001 0.00000 -0.01145 -0.01144 -0.00979 D58 2.59022 0.00014 0.00000 -0.00002 -0.00001 2.59022 D59 1.92023 -0.00023 0.00000 0.00506 0.00507 1.92530 D60 -2.58826 -0.00020 0.00000 -0.00473 -0.00474 -2.59299 D61 0.00031 -0.00007 0.00000 0.00670 0.00670 0.00701 D62 2.15107 0.00016 0.00000 0.00337 0.00335 2.15443 D63 -2.48150 0.00003 0.00000 0.00804 0.00805 -2.47345 D64 0.17607 0.00021 0.00000 0.00103 0.00104 0.17710 D65 -2.15136 -0.00012 0.00000 -0.00791 -0.00789 -2.15926 D66 -0.17643 -0.00014 0.00000 -0.01167 -0.01167 -0.18810 D67 2.47942 -0.00002 0.00000 -0.00136 -0.00136 2.47805 D68 -0.01178 0.00001 0.00000 0.02272 0.02272 0.01093 D69 2.15510 0.00000 0.00000 0.02351 0.02350 2.17860 D70 -2.10989 0.00000 0.00000 0.02441 0.02441 -2.08548 D71 -2.18037 0.00003 0.00000 0.02407 0.02407 -2.15630 D72 -0.01349 0.00002 0.00000 0.02486 0.02486 0.01136 D73 2.00470 0.00002 0.00000 0.02576 0.02577 2.03047 D74 2.08401 0.00002 0.00000 0.02493 0.02493 2.10894 D75 -2.03229 0.00002 0.00000 0.02572 0.02571 -2.00658 D76 -0.01409 0.00001 0.00000 0.02662 0.02662 0.01253 D77 -0.28369 -0.00029 0.00000 -0.00824 -0.00823 -0.29193 D78 1.79666 0.00020 0.00000 -0.00333 -0.00333 1.79334 D79 -2.36165 0.00005 0.00000 -0.00449 -0.00449 -2.36613 D80 0.28380 0.00025 0.00000 0.01230 0.01231 0.29611 D81 -1.79595 -0.00032 0.00000 0.00683 0.00683 -1.78912 D82 2.36283 -0.00017 0.00000 0.00840 0.00840 2.37122 Item Value Threshold Converged? Maximum Force 0.000955 0.000450 NO RMS Force 0.000134 0.000300 YES Maximum Displacement 0.040314 0.001800 NO RMS Displacement 0.008071 0.001200 NO Predicted change in Energy=-9.985150D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.783229 -0.705440 1.528760 2 6 0 1.103322 -1.365125 0.355995 3 6 0 1.111636 1.367599 0.360389 4 6 0 0.786654 0.705993 1.529930 5 6 0 -0.714337 -0.690414 -0.873226 6 1 0 -0.386212 -1.340923 -1.672511 7 6 0 -0.718874 0.692925 -0.871522 8 1 0 -0.388483 1.351320 -1.663004 9 1 0 0.974562 2.446589 0.308207 10 1 0 0.965216 -2.443955 0.302730 11 6 0 2.114817 0.779000 -0.609389 12 1 0 1.937906 1.169739 -1.620570 13 1 0 3.113582 1.141352 -0.329260 14 6 0 2.116267 -0.778649 -0.605774 15 1 0 1.951570 -1.173909 -1.617131 16 1 0 3.111880 -1.138195 -0.311539 17 8 0 -1.781891 -1.146849 -0.102816 18 8 0 -1.782153 1.141818 -0.093842 19 6 0 -2.578656 -0.003926 0.173754 20 1 0 -3.471229 -0.001582 -0.476794 21 1 0 -2.871502 -0.007253 1.227416 22 1 0 0.321498 1.245950 2.350835 23 1 0 0.315766 -1.244848 2.348666 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383120 0.000000 3 C 2.402173 2.732740 0.000000 4 C 1.411438 2.401652 1.382448 0.000000 5 C 2.830631 2.295671 3.015195 3.158812 0.000000 6 H 3.466925 2.516771 3.703016 3.977576 1.081520 7 C 3.158021 3.010443 2.307284 2.834389 1.383347 8 H 3.973730 3.698771 2.518876 3.462979 2.213279 9 H 3.385505 3.814187 1.088912 2.134851 3.753525 10 H 2.135112 1.088938 3.814801 3.385274 2.697903 11 C 2.923760 2.559758 1.514362 2.519134 3.198891 12 H 3.842897 3.320975 2.155475 3.386162 3.324618 13 H 3.506199 3.285293 2.129458 3.010103 4.278345 14 C 2.517655 1.514929 2.559128 2.921176 2.844581 15 H 3.388380 2.156227 3.327964 3.846435 2.809666 16 H 2.999433 2.128709 3.275892 3.492666 3.893063 17 O 3.071925 2.929609 3.861284 3.563189 1.393390 18 O 3.553362 3.848776 2.937910 3.070073 2.259368 19 C 3.691942 3.929763 3.941341 3.697096 2.245689 20 H 4.755846 4.845545 4.855737 4.759955 2.869163 21 H 3.733006 4.289804 4.302016 3.739297 3.087518 22 H 2.167239 3.377624 2.144992 1.087110 3.900901 23 H 1.087073 2.146030 3.378097 2.167452 3.427696 6 7 8 9 10 6 H 0.000000 7 C 2.211060 0.000000 8 H 2.692261 1.081242 0.000000 9 H 4.485554 2.708288 2.634990 0.000000 10 H 2.635264 3.749006 4.483383 4.890556 0.000000 11 C 3.446658 2.847092 2.775638 2.218787 3.541325 12 H 3.421644 2.801233 2.333850 2.505705 4.207611 13 H 4.496062 3.896519 3.753321 2.585617 4.227212 14 C 2.777856 3.205336 3.453734 3.541329 2.218905 15 H 2.344395 3.342495 3.443070 4.215386 2.504352 16 H 3.758988 4.282669 4.502963 4.219347 2.586600 17 O 2.109390 2.259576 3.258316 4.547501 3.064890 18 O 3.256509 1.391709 2.109141 3.076287 4.534652 19 C 3.162762 2.244325 3.163421 4.318386 4.304580 20 H 3.569440 2.865939 3.569420 5.135642 5.123952 21 H 4.045358 3.087005 4.045446 4.653868 4.638207 22 H 4.835295 3.431005 4.077508 2.457713 4.269017 23 H 4.083120 3.898084 4.830067 4.268980 2.458759 11 12 13 14 15 11 C 0.000000 12 H 1.098391 0.000000 13 H 1.098773 1.746569 0.000000 14 C 1.557654 2.204051 2.181170 0.000000 15 H 2.203645 2.343690 2.892978 1.098271 0.000000 16 H 2.181395 2.901437 2.279617 1.098677 1.747044 17 O 4.376054 4.637569 5.408586 3.947680 4.028972 18 O 3.947632 4.021258 4.901392 4.375837 4.650128 19 C 4.822342 4.999642 5.828059 4.821843 5.009898 20 H 5.641879 5.651456 6.684894 5.642746 5.664050 21 H 5.371725 5.711982 6.289974 5.369682 5.719664 22 H 3.492415 4.288431 3.871638 4.007709 4.925201 23 H 4.010316 4.921017 4.548958 3.491111 4.290505 16 17 18 19 20 16 H 0.000000 17 O 4.898228 0.000000 18 O 5.403462 2.288685 0.000000 19 C 5.822738 1.420422 1.420829 0.000000 20 H 6.682553 2.074936 2.075330 1.104492 0.000000 21 H 6.280786 2.062874 2.062224 1.093606 1.806664 22 H 4.534161 4.021211 3.226861 3.835723 4.892504 23 H 3.860870 3.227930 4.007903 3.827246 4.885721 21 22 23 21 H 0.000000 22 H 3.609410 0.000000 23 H 3.598266 2.490806 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 0.811958 -0.699596 1.469841 2 6 0 1.096436 -1.365415 0.291377 3 6 0 1.109751 1.367279 0.282499 4 6 0 0.817935 0.711818 1.464183 5 6 0 -0.755190 -0.693010 -0.887376 6 1 0 -0.451744 -1.347909 -1.692802 7 6 0 -0.757208 0.690327 -0.892134 8 1 0 -0.448932 1.344348 -1.696066 9 1 0 0.973134 2.446272 0.229204 10 1 0 0.954907 -2.444216 0.247315 11 6 0 2.083088 0.772188 -0.713380 12 1 0 1.877375 1.158496 -1.720807 13 1 0 3.090263 1.133935 -0.464303 14 6 0 2.081864 -0.785427 -0.702383 15 1 0 1.886952 -1.185131 -1.706597 16 1 0 3.085013 -1.145496 -0.435675 17 8 0 -1.800568 -1.143757 -0.083914 18 8 0 -1.796483 1.144924 -0.085846 19 6 0 -2.586863 0.001987 0.210383 20 1 0 -3.498075 0.002981 -0.413793 21 1 0 -2.848771 0.004188 1.272161 22 1 0 0.377951 1.256531 2.295753 23 1 0 0.367714 -1.234235 2.305626 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9527880 0.9986288 0.9271487 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 649.0786189718 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= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\ex2endoTSb3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002440 0.000160 0.001017 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=164757679. 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) = -500.490582966 A.U. after 11 cycles NFock= 11 Conv=0.37D-08 -V/T= 2.0093 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 -0.000055917 -0.000048428 -0.000102313 2 6 0.000139647 0.000054967 0.000122497 3 6 -0.000151125 0.000081003 -0.000101216 4 6 0.000055625 -0.000019791 0.000104081 5 6 -0.000284227 -0.000026199 -0.000322135 6 1 0.000053572 -0.000013185 0.000042236 7 6 0.000436912 -0.000045979 0.000061360 8 1 -0.000031979 -0.000034028 -0.000064046 9 1 0.000061658 0.000012342 0.000043371 10 1 -0.000041381 0.000007923 -0.000018860 11 6 0.000103358 -0.000027667 -0.000011293 12 1 0.000001644 -0.000009241 0.000012394 13 1 -0.000018634 0.000009135 0.000006473 14 6 -0.000128512 -0.000035415 -0.000006564 15 1 -0.000008546 -0.000000064 -0.000009561 16 1 0.000009505 -0.000000666 -0.000009514 17 8 0.000248101 0.000068565 0.000129844 18 8 -0.000299226 0.000012827 0.000076974 19 6 -0.000069450 0.000015612 0.000074284 20 1 0.000034355 0.000018111 -0.000028405 21 1 -0.000021518 -0.000033122 0.000021612 22 1 0.000009874 0.000003995 0.000000637 23 1 -0.000043736 0.000009304 -0.000021857 ------------------------------------------------------------------- Cartesian Forces: Max 0.000436912 RMS 0.000103225 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000292647 RMS 0.000038473 Search for a saddle point. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03893 0.00028 0.00239 0.00367 0.00449 Eigenvalues --- 0.01344 0.01443 0.01500 0.01601 0.02303 Eigenvalues --- 0.02374 0.02529 0.02834 0.03216 0.03508 Eigenvalues --- 0.03609 0.04080 0.04362 0.04647 0.05188 Eigenvalues --- 0.05190 0.05474 0.07200 0.07203 0.07503 Eigenvalues --- 0.07548 0.07943 0.08524 0.09193 0.09445 Eigenvalues --- 0.09539 0.10109 0.10657 0.10961 0.11803 Eigenvalues --- 0.11868 0.12635 0.14565 0.18601 0.18981 Eigenvalues --- 0.23132 0.25512 0.25790 0.25892 0.28657 Eigenvalues --- 0.29187 0.29885 0.30411 0.31511 0.31911 Eigenvalues --- 0.31969 0.32743 0.33963 0.35266 0.35274 Eigenvalues --- 0.35973 0.36065 0.37275 0.38793 0.39086 Eigenvalues --- 0.41530 0.41594 0.43840 Eigenvectors required to have negative eigenvalues: R8 R4 D60 D58 D67 1 -0.56396 -0.55969 0.17512 -0.17405 -0.15651 D63 R13 D33 D3 D46 1 0.15576 0.12385 -0.11839 0.11683 0.11257 RFO step: Lambda0=5.156074560D-10 Lambda=-7.50566247D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00301932 RMS(Int)= 0.00001097 Iteration 2 RMS(Cart)= 0.00000852 RMS(Int)= 0.00000693 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000693 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61372 -0.00007 0.00000 -0.00113 -0.00113 2.61259 R2 2.66723 0.00001 0.00000 0.00005 0.00005 2.66728 R3 2.05427 0.00000 0.00000 0.00007 0.00007 2.05434 R4 4.33819 -0.00004 0.00000 0.01520 0.01520 4.35339 R5 2.05779 0.00000 0.00000 -0.00011 -0.00011 2.05769 R6 2.86280 -0.00005 0.00000 -0.00075 -0.00075 2.86206 R7 2.61245 0.00006 0.00000 0.00109 0.00109 2.61354 R8 4.36013 0.00000 0.00000 -0.01573 -0.01573 4.34440 R9 2.05775 0.00000 0.00000 0.00010 0.00010 2.05785 R10 2.86173 0.00005 0.00000 0.00068 0.00068 2.86241 R11 2.05434 0.00000 0.00000 -0.00010 -0.00010 2.05424 R12 2.04378 -0.00001 0.00000 -0.00037 -0.00037 2.04340 R13 2.61415 -0.00004 0.00000 0.00004 0.00004 2.61419 R14 2.63313 -0.00007 0.00000 -0.00161 -0.00161 2.63152 R15 2.04325 0.00002 0.00000 0.00039 0.00039 2.04365 R16 2.62995 0.00029 0.00000 0.00289 0.00289 2.63284 R17 2.07566 -0.00002 0.00000 0.00003 0.00003 2.07568 R18 2.07638 -0.00001 0.00000 -0.00021 -0.00021 2.07617 R19 2.94354 0.00002 0.00000 -0.00002 -0.00001 2.94353 R20 2.07543 0.00001 0.00000 -0.00007 -0.00007 2.07536 R21 2.07620 0.00001 0.00000 0.00020 0.00020 2.07640 R22 2.68421 0.00004 0.00000 0.00076 0.00075 2.68496 R23 2.68498 -0.00001 0.00000 -0.00087 -0.00087 2.68411 R24 2.08719 -0.00001 0.00000 -0.00007 -0.00007 2.08712 R25 2.06662 0.00003 0.00000 0.00006 0.00006 2.06667 A1 2.06814 0.00003 0.00000 0.00085 0.00085 2.06899 A2 2.09714 -0.00001 0.00000 -0.00014 -0.00014 2.09700 A3 2.09050 -0.00002 0.00000 -0.00030 -0.00030 2.09019 A4 1.70177 -0.00001 0.00000 -0.00330 -0.00330 1.69847 A5 2.07676 -0.00001 0.00000 0.00077 0.00076 2.07752 A6 2.10413 0.00003 0.00000 0.00060 0.00059 2.10472 A7 1.73612 -0.00002 0.00000 -0.00130 -0.00130 1.73481 A8 1.64657 0.00000 0.00000 -0.00119 -0.00120 1.64537 A9 2.02337 0.00000 0.00000 0.00109 0.00109 2.02446 A10 1.69638 -0.00002 0.00000 0.00271 0.00272 1.69910 A11 2.07735 -0.00001 0.00000 -0.00082 -0.00083 2.07652 A12 2.10770 -0.00002 0.00000 -0.00042 -0.00043 2.10727 A13 1.73583 0.00005 0.00000 0.00165 0.00165 1.73748 A14 1.64084 -0.00001 0.00000 0.00126 0.00126 1.64210 A15 2.02399 0.00002 0.00000 -0.00106 -0.00106 2.02292 A16 2.06968 -0.00002 0.00000 -0.00082 -0.00082 2.06886 A17 2.09010 0.00002 0.00000 0.00021 0.00020 2.09030 A18 2.09637 0.00000 0.00000 -0.00004 -0.00004 2.09634 A19 1.54952 -0.00001 0.00000 -0.00427 -0.00425 1.54527 A20 1.87113 0.00000 0.00000 -0.00404 -0.00404 1.86709 A21 1.78677 -0.00009 0.00000 -0.00357 -0.00357 1.78320 A22 2.21853 0.00002 0.00000 0.00339 0.00336 2.22189 A23 2.03089 0.00001 0.00000 0.00172 0.00168 2.03258 A24 1.90115 0.00002 0.00000 0.00139 0.00138 1.90253 A25 1.86551 0.00002 0.00000 0.00409 0.00409 1.86960 A26 1.54115 0.00004 0.00000 0.00504 0.00506 1.54620 A27 1.78592 0.00002 0.00000 0.00218 0.00218 1.78809 A28 2.22310 -0.00003 0.00000 -0.00304 -0.00308 2.22002 A29 1.90259 -0.00005 0.00000 -0.00170 -0.00171 1.90088 A30 2.03319 0.00005 0.00000 -0.00134 -0.00137 2.03182 A31 1.92259 0.00000 0.00000 -0.00063 -0.00063 1.92196 A32 1.88673 0.00000 0.00000 0.00032 0.00032 1.88706 A33 1.96905 -0.00002 0.00000 -0.00017 -0.00017 1.96887 A34 1.83775 0.00000 0.00000 0.00020 0.00020 1.83795 A35 1.93695 0.00000 0.00000 -0.00019 -0.00019 1.93676 A36 1.90534 0.00002 0.00000 0.00053 0.00053 1.90587 A37 1.96924 0.00002 0.00000 0.00021 0.00021 1.96945 A38 1.92306 0.00000 0.00000 0.00057 0.00057 1.92364 A39 1.88516 -0.00001 0.00000 -0.00033 -0.00033 1.88482 A40 1.93651 0.00000 0.00000 0.00011 0.00011 1.93662 A41 1.90574 -0.00001 0.00000 -0.00044 -0.00044 1.90530 A42 1.83872 0.00000 0.00000 -0.00018 -0.00018 1.83854 A43 1.84818 0.00009 0.00000 -0.00052 -0.00052 1.84767 A44 1.84776 -0.00001 0.00000 0.00054 0.00054 1.84831 A45 1.87311 -0.00004 0.00000 -0.00018 -0.00019 1.87291 A46 1.91807 -0.00001 0.00000 -0.00038 -0.00038 1.91769 A47 1.91278 0.00001 0.00000 -0.00082 -0.00082 1.91196 A48 1.91812 -0.00001 0.00000 -0.00040 -0.00040 1.91772 A49 1.91137 0.00003 0.00000 0.00135 0.00136 1.91273 A50 1.92954 0.00001 0.00000 0.00042 0.00042 1.92995 D1 -1.15261 -0.00003 0.00000 -0.00110 -0.00110 -1.15372 D2 -2.98928 0.00000 0.00000 0.00223 0.00223 -2.98705 D3 0.58540 -0.00004 0.00000 -0.00443 -0.00443 0.58097 D4 1.73911 -0.00003 0.00000 0.00072 0.00072 1.73982 D5 -0.09756 0.00001 0.00000 0.00405 0.00405 -0.09351 D6 -2.80607 -0.00003 0.00000 -0.00261 -0.00261 -2.80868 D7 -0.00180 0.00004 0.00000 0.00677 0.00677 0.00497 D8 2.89246 0.00002 0.00000 0.00384 0.00384 2.89630 D9 -2.89450 0.00003 0.00000 0.00493 0.00493 -2.88957 D10 -0.00023 0.00001 0.00000 0.00200 0.00200 0.00177 D11 -3.04416 0.00002 0.00000 -0.00048 -0.00048 -3.04463 D12 0.99284 0.00000 0.00000 -0.00160 -0.00159 0.99125 D13 -1.00656 0.00002 0.00000 -0.00003 -0.00003 -1.00659 D14 -0.92935 0.00000 0.00000 -0.00092 -0.00091 -0.93026 D15 3.10765 -0.00002 0.00000 -0.00204 -0.00203 3.10562 D16 1.10825 0.00001 0.00000 -0.00047 -0.00047 1.10778 D17 1.11637 0.00000 0.00000 -0.00029 -0.00029 1.11608 D18 -1.12982 -0.00003 0.00000 -0.00141 -0.00141 -1.13123 D19 -3.12922 0.00000 0.00000 0.00016 0.00016 -3.12906 D20 -0.55996 0.00002 0.00000 -0.00067 -0.00066 -0.56063 D21 -2.73500 0.00002 0.00000 -0.00141 -0.00141 -2.73641 D22 1.54823 0.00002 0.00000 -0.00132 -0.00132 1.54692 D23 1.20905 0.00002 0.00000 -0.00517 -0.00517 1.20387 D24 -0.96599 0.00001 0.00000 -0.00592 -0.00592 -0.97190 D25 -2.96594 0.00001 0.00000 -0.00582 -0.00582 -2.97177 D26 3.00210 -0.00001 0.00000 -0.00706 -0.00706 2.99504 D27 0.82706 -0.00002 0.00000 -0.00780 -0.00780 0.81926 D28 -1.17289 -0.00002 0.00000 -0.00771 -0.00771 -1.18060 D29 1.15147 -0.00004 0.00000 -0.00081 -0.00081 1.15066 D30 -1.74188 -0.00002 0.00000 0.00209 0.00209 -1.73979 D31 2.98469 0.00000 0.00000 0.00255 0.00255 2.98724 D32 0.09135 0.00002 0.00000 0.00545 0.00545 0.09680 D33 -0.57722 -0.00001 0.00000 -0.00391 -0.00391 -0.58113 D34 2.81262 0.00001 0.00000 -0.00101 -0.00101 2.81161 D35 -0.99974 0.00000 0.00000 -0.00181 -0.00181 -1.00155 D36 3.03669 0.00002 0.00000 -0.00125 -0.00126 3.03543 D37 0.99875 -0.00004 0.00000 -0.00120 -0.00120 0.99755 D38 -3.11362 0.00000 0.00000 -0.00210 -0.00210 -3.11572 D39 0.92281 0.00002 0.00000 -0.00154 -0.00155 0.92126 D40 -1.11513 -0.00004 0.00000 -0.00149 -0.00149 -1.11662 D41 1.12455 -0.00002 0.00000 -0.00156 -0.00156 1.12298 D42 -1.12221 0.00000 0.00000 -0.00100 -0.00101 -1.12322 D43 3.12304 -0.00006 0.00000 -0.00095 -0.00095 3.12208 D44 2.71676 -0.00001 0.00000 -0.00200 -0.00200 2.71476 D45 -1.56700 -0.00001 0.00000 -0.00192 -0.00192 -1.56892 D46 0.54165 0.00000 0.00000 -0.00115 -0.00115 0.54051 D47 0.95696 0.00002 0.00000 -0.00590 -0.00591 0.95105 D48 2.95638 0.00002 0.00000 -0.00582 -0.00583 2.95056 D49 -1.21815 0.00003 0.00000 -0.00505 -0.00505 -1.22320 D50 -0.83294 -0.00003 0.00000 -0.00822 -0.00822 -0.84116 D51 1.16648 -0.00003 0.00000 -0.00814 -0.00814 1.15834 D52 -3.00805 -0.00002 0.00000 -0.00737 -0.00737 -3.01541 D53 0.00400 0.00001 0.00000 0.00202 0.00202 0.00602 D54 1.76890 0.00006 0.00000 0.01081 0.01079 1.77969 D55 -1.91428 0.00001 0.00000 -0.00167 -0.00167 -1.91595 D56 -1.77469 0.00002 0.00000 0.00951 0.00953 -1.76516 D57 -0.00979 0.00007 0.00000 0.01830 0.01830 0.00851 D58 2.59022 0.00001 0.00000 0.00583 0.00584 2.59606 D59 1.92530 -0.00009 0.00000 -0.00339 -0.00339 1.92190 D60 -2.59299 -0.00004 0.00000 0.00540 0.00538 -2.58761 D61 0.00701 -0.00010 0.00000 -0.00708 -0.00708 -0.00006 D62 2.15443 0.00004 0.00000 0.00072 0.00072 2.15515 D63 -2.47345 -0.00002 0.00000 -0.00556 -0.00556 -2.47901 D64 0.17710 0.00008 0.00000 0.00640 0.00640 0.18351 D65 -2.15926 0.00006 0.00000 -0.00036 -0.00036 -2.15962 D66 -0.18810 0.00007 0.00000 0.00461 0.00460 -0.18350 D67 2.47805 0.00000 0.00000 -0.00692 -0.00693 2.47113 D68 0.01093 -0.00002 0.00000 0.00299 0.00299 0.01393 D69 2.17860 -0.00001 0.00000 0.00399 0.00399 2.18259 D70 -2.08548 -0.00001 0.00000 0.00358 0.00358 -2.08190 D71 -2.15630 -0.00001 0.00000 0.00409 0.00409 -2.15221 D72 0.01136 0.00000 0.00000 0.00510 0.00510 0.01646 D73 2.03047 0.00000 0.00000 0.00468 0.00468 2.03515 D74 2.10894 -0.00002 0.00000 0.00365 0.00365 2.11259 D75 -2.00658 -0.00001 0.00000 0.00465 0.00465 -2.00192 D76 0.01253 -0.00001 0.00000 0.00424 0.00424 0.01677 D77 -0.29193 -0.00004 0.00000 -0.00352 -0.00352 -0.29545 D78 1.79334 -0.00008 0.00000 -0.00433 -0.00433 1.78901 D79 -2.36613 -0.00006 0.00000 -0.00458 -0.00458 -2.37072 D80 0.29611 -0.00004 0.00000 -0.00060 -0.00060 0.29551 D81 -1.78912 0.00000 0.00000 0.00019 0.00019 -1.78892 D82 2.37122 -0.00003 0.00000 -0.00094 -0.00094 2.37029 Item Value Threshold Converged? Maximum Force 0.000293 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.011684 0.001800 NO RMS Displacement 0.003019 0.001200 NO Predicted change in Energy=-3.761739D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.782549 -0.706684 1.528323 2 6 0 1.106330 -1.367010 0.357638 3 6 0 1.108762 1.365789 0.358477 4 6 0 0.786736 0.704772 1.529851 5 6 0 -0.716466 -0.687319 -0.876278 6 1 0 -0.384658 -1.338225 -1.673450 7 6 0 -0.716366 0.696028 -0.868525 8 1 0 -0.390727 1.354273 -1.662382 9 1 0 0.974300 2.445231 0.307795 10 1 0 0.965900 -2.445415 0.303000 11 6 0 2.112603 0.777700 -0.611493 12 1 0 1.931958 1.165047 -1.623334 13 1 0 3.110589 1.144251 -0.334502 14 6 0 2.118672 -0.779918 -0.603769 15 1 0 1.957753 -1.178426 -1.614420 16 1 0 3.114963 -1.135299 -0.306387 17 8 0 -1.780968 -1.145098 -0.103982 18 8 0 -1.781986 1.143336 -0.090398 19 6 0 -2.578358 -0.002566 0.174451 20 1 0 -3.469965 0.000956 -0.477351 21 1 0 -2.872285 -0.009365 1.227825 22 1 0 0.322062 1.244938 2.350822 23 1 0 0.313171 -1.245777 2.347393 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382522 0.000000 3 C 2.402103 2.732800 0.000000 4 C 1.411463 2.401771 1.383026 0.000000 5 C 2.833643 2.303717 3.011865 3.160220 0.000000 6 H 3.465916 2.519760 3.697394 3.975819 1.081322 7 C 3.155825 3.013606 2.298958 2.830477 1.383369 8 H 3.975516 3.705002 2.516441 3.463903 2.211823 9 H 3.385415 3.814852 1.088965 2.134901 3.751478 10 H 2.134998 1.088882 3.814284 3.385401 2.704062 11 C 2.924252 2.559605 1.514724 2.519642 3.196876 12 H 3.841544 3.319220 2.155348 3.386143 3.317152 13 H 3.509394 3.286722 2.129932 3.011519 4.277209 14 C 2.517222 1.514535 2.559277 2.920735 2.849709 15 H 3.388286 2.156269 3.329585 3.847617 2.817354 16 H 2.998337 2.128198 3.274497 3.489738 3.899398 17 O 3.070545 2.932375 3.856030 3.561535 1.392541 18 O 3.552419 3.852913 2.933837 3.068531 2.259256 19 C 3.691131 3.933470 3.937146 3.696119 2.244896 20 H 4.754720 4.848816 4.850373 4.758542 2.866117 21 H 3.732877 4.292994 4.300646 3.740274 3.087787 22 H 2.167345 3.377889 2.145446 1.087058 3.902094 23 H 1.087111 2.145442 3.377725 2.167320 3.429880 6 7 8 9 10 6 H 0.000000 7 C 2.212718 0.000000 8 H 2.692527 1.081451 0.000000 9 H 4.481812 2.702183 2.633456 0.000000 10 H 2.637467 3.751154 4.487849 4.890656 0.000000 11 C 3.441104 2.841795 2.775512 2.218442 3.541143 12 H 3.411098 2.793445 2.330707 2.507038 4.204696 13 H 4.491350 3.889945 3.750546 2.582407 4.229871 14 C 2.778954 3.207173 3.460133 3.541487 2.219233 15 H 2.348597 3.349753 3.454305 4.218173 2.503105 16 H 3.762631 4.283555 4.508498 4.216617 2.589639 17 O 2.109552 2.260011 3.257029 4.544396 3.066226 18 O 3.258331 1.393238 2.109794 3.074184 4.537045 19 C 3.164022 2.245628 3.162388 4.316350 4.306483 20 H 3.569759 2.866784 3.566157 5.132488 5.125483 21 H 4.046178 3.088730 4.046102 4.654860 4.639106 22 H 4.833937 3.426928 4.077479 2.457657 4.269287 23 H 4.081995 3.895212 4.830530 4.268559 2.458603 11 12 13 14 15 11 C 0.000000 12 H 1.098404 0.000000 13 H 1.098664 1.746623 0.000000 14 C 1.557649 2.203920 2.181475 0.000000 15 H 2.203694 2.343632 2.891721 1.098234 0.000000 16 H 2.181142 2.902661 2.279727 1.098784 1.746982 17 O 4.372026 4.629365 5.405700 3.948460 4.032439 18 O 3.946271 4.017928 4.898662 4.379223 4.658204 19 C 4.819920 4.993826 5.825662 4.824105 5.015875 20 H 5.637942 5.643506 6.680661 5.644344 5.669567 21 H 5.371375 5.708686 6.290190 5.371978 5.724886 22 H 3.492801 4.288597 3.872595 4.007176 4.926594 23 H 4.010912 4.919269 4.553058 3.490876 4.290122 16 17 18 19 20 16 H 0.000000 17 O 4.900123 0.000000 18 O 5.405455 2.288475 0.000000 19 C 5.824791 1.420821 1.420368 0.000000 20 H 6.684429 2.074984 2.074617 1.104455 0.000000 21 H 6.282410 2.062661 2.062810 1.093635 1.806918 22 H 4.530628 4.020083 3.224422 3.834748 4.891372 23 H 3.860673 3.225645 4.005042 3.824681 4.883199 21 22 23 21 H 0.000000 22 H 3.610852 0.000000 23 H 3.595730 2.490733 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 0.811865 -0.703343 1.467759 2 6 0 1.101783 -1.366219 0.289662 3 6 0 1.104053 1.366575 0.284472 4 6 0 0.815998 0.708113 1.466087 5 6 0 -0.755896 -0.689231 -0.892635 6 1 0 -0.447180 -1.341872 -1.697626 7 6 0 -0.755667 0.694130 -0.887904 8 1 0 -0.453109 1.350643 -1.692259 9 1 0 0.968112 2.445903 0.235336 10 1 0 0.959908 -2.444742 0.241450 11 6 0 2.079534 0.776375 -0.712769 12 1 0 1.869748 1.161513 -1.719819 13 1 0 3.085071 1.143535 -0.465483 14 6 0 2.085929 -0.781222 -0.701827 15 1 0 1.895948 -1.181934 -1.706543 16 1 0 3.090409 -1.135948 -0.432535 17 8 0 -1.797645 -1.145329 -0.088954 18 8 0 -1.798426 1.143129 -0.080337 19 6 0 -2.586748 -0.002197 0.209873 20 1 0 -3.496788 -0.000100 -0.415941 21 1 0 -2.850165 -0.006699 1.271301 22 1 0 0.375164 1.250067 2.298942 23 1 0 0.366346 -1.240650 2.301201 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9529307 0.9988557 0.9273288 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 649.1014411294 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= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\ex2endoTSb3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001497 0.000137 -0.000774 Ang= -0.19 deg. Keep R1 ints in memory in canonical form, NReq=164757679. 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) = -500.490583337 A.U. after 9 cycles NFock= 9 Conv=0.62D-08 -V/T= 2.0093 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 -0.000033105 0.000032400 0.000110830 2 6 -0.000038181 -0.000021327 -0.000101414 3 6 0.000045882 -0.000017908 0.000126738 4 6 0.000006795 0.000034077 -0.000136094 5 6 0.000188688 0.000016051 0.000104892 6 1 -0.000055199 0.000021615 -0.000039129 7 6 -0.000399158 -0.000026490 -0.000056041 8 1 0.000055200 0.000009839 0.000037586 9 1 -0.000045636 -0.000010501 -0.000019561 10 1 0.000045431 -0.000012766 0.000029068 11 6 -0.000060569 -0.000005937 -0.000010481 12 1 0.000037161 0.000004184 -0.000001452 13 1 0.000003890 -0.000008058 0.000038668 14 6 0.000064063 -0.000006606 0.000011043 15 1 -0.000040904 0.000004272 -0.000004831 16 1 -0.000002063 -0.000009341 -0.000044984 17 8 -0.000054723 0.000050278 0.000032535 18 8 0.000285385 0.000029462 0.000022298 19 6 0.000023809 -0.000100082 -0.000109456 20 1 -0.000037140 -0.000030872 0.000015572 21 1 0.000005363 0.000034680 -0.000008873 22 1 0.000003964 0.000005843 0.000008975 23 1 0.000001046 0.000007186 -0.000005889 ------------------------------------------------------------------- Cartesian Forces: Max 0.000399158 RMS 0.000078118 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000205036 RMS 0.000027565 Search for a saddle point. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03894 0.00007 0.00331 0.00388 0.00520 Eigenvalues --- 0.01346 0.01443 0.01498 0.01602 0.02303 Eigenvalues --- 0.02386 0.02530 0.02834 0.03216 0.03540 Eigenvalues --- 0.03624 0.04080 0.04362 0.04649 0.05188 Eigenvalues --- 0.05190 0.05474 0.07199 0.07201 0.07504 Eigenvalues --- 0.07546 0.07947 0.08524 0.09194 0.09471 Eigenvalues --- 0.09544 0.10132 0.10658 0.10968 0.11803 Eigenvalues --- 0.11867 0.12644 0.14569 0.18600 0.18982 Eigenvalues --- 0.23130 0.25513 0.25811 0.25893 0.28657 Eigenvalues --- 0.29232 0.29885 0.30411 0.31512 0.31912 Eigenvalues --- 0.31971 0.32748 0.33969 0.35266 0.35274 Eigenvalues --- 0.35974 0.36065 0.37315 0.38793 0.39093 Eigenvalues --- 0.41570 0.41595 0.43840 Eigenvectors required to have negative eigenvalues: R8 R4 D58 D60 D63 1 0.56192 0.56146 0.17529 -0.17404 -0.15645 D67 R13 D33 D3 D46 1 0.15572 -0.12384 0.11796 -0.11732 -0.11329 RFO step: Lambda0=9.067348202D-09 Lambda=-1.14893803D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02680740 RMS(Int)= 0.00041746 Iteration 2 RMS(Cart)= 0.00053822 RMS(Int)= 0.00011316 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00011316 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61259 0.00009 0.00000 -0.00035 -0.00033 2.61226 R2 2.66728 0.00000 0.00000 0.00010 0.00014 2.66742 R3 2.05434 -0.00001 0.00000 0.00009 0.00009 2.05443 R4 4.35339 -0.00001 0.00000 0.01282 0.01281 4.36621 R5 2.05769 0.00001 0.00000 0.00014 0.00014 2.05783 R6 2.86206 0.00001 0.00000 -0.00024 -0.00024 2.86181 R7 2.61354 -0.00010 0.00000 0.00045 0.00046 2.61400 R8 4.34440 0.00001 0.00000 -0.00751 -0.00753 4.33687 R9 2.05785 0.00000 0.00000 -0.00017 -0.00017 2.05767 R10 2.86241 0.00000 0.00000 0.00027 0.00027 2.86269 R11 2.05424 0.00001 0.00000 0.00004 0.00004 2.05428 R12 2.04340 0.00000 0.00000 -0.00015 -0.00015 2.04325 R13 2.61419 -0.00003 0.00000 -0.00007 -0.00020 2.61399 R14 2.63152 0.00000 0.00000 -0.00357 -0.00358 2.62794 R15 2.04365 0.00000 0.00000 -0.00007 -0.00007 2.04357 R16 2.63284 -0.00021 0.00000 0.00178 0.00173 2.63457 R17 2.07568 0.00000 0.00000 -0.00055 -0.00055 2.07514 R18 2.07617 0.00001 0.00000 0.00006 0.00006 2.07623 R19 2.94353 0.00000 0.00000 -0.00007 -0.00007 2.94346 R20 2.07536 0.00001 0.00000 0.00059 0.00059 2.07595 R21 2.07640 -0.00001 0.00000 -0.00007 -0.00007 2.07633 R22 2.68496 -0.00008 0.00000 0.00315 0.00324 2.68820 R23 2.68411 0.00006 0.00000 -0.00223 -0.00218 2.68193 R24 2.08712 0.00002 0.00000 -0.00050 -0.00050 2.08661 R25 2.06667 -0.00001 0.00000 0.00030 0.00030 2.06697 A1 2.06899 -0.00003 0.00000 0.00154 0.00141 2.07040 A2 2.09700 0.00002 0.00000 -0.00170 -0.00164 2.09536 A3 2.09019 0.00001 0.00000 -0.00031 -0.00024 2.08995 A4 1.69847 -0.00002 0.00000 -0.00359 -0.00352 1.69495 A5 2.07752 0.00000 0.00000 -0.00062 -0.00061 2.07691 A6 2.10472 0.00000 0.00000 0.00646 0.00626 2.11098 A7 1.73481 0.00002 0.00000 0.00482 0.00488 1.73969 A8 1.64537 0.00001 0.00000 -0.01003 -0.01014 1.63523 A9 2.02446 -0.00001 0.00000 -0.00212 -0.00198 2.02248 A10 1.69910 0.00000 0.00000 0.00650 0.00657 1.70566 A11 2.07652 -0.00001 0.00000 0.00127 0.00129 2.07781 A12 2.10727 0.00001 0.00000 -0.00697 -0.00717 2.10010 A13 1.73748 -0.00002 0.00000 -0.00615 -0.00609 1.73139 A14 1.64210 0.00000 0.00000 0.00859 0.00849 1.65059 A15 2.02292 0.00000 0.00000 0.00184 0.00199 2.02491 A16 2.06886 0.00003 0.00000 -0.00148 -0.00163 2.06723 A17 2.09030 -0.00001 0.00000 0.00047 0.00054 2.09084 A18 2.09634 -0.00002 0.00000 0.00194 0.00201 2.09834 A19 1.54527 0.00002 0.00000 -0.00933 -0.00922 1.53605 A20 1.86709 0.00002 0.00000 -0.00335 -0.00363 1.86346 A21 1.78320 -0.00001 0.00000 0.01178 0.01194 1.79514 A22 2.22189 -0.00001 0.00000 0.00074 0.00069 2.22257 A23 2.03258 0.00001 0.00000 -0.00038 -0.00032 2.03225 A24 1.90253 -0.00001 0.00000 0.00100 0.00099 1.90352 A25 1.86960 -0.00002 0.00000 0.00321 0.00296 1.87256 A26 1.54620 0.00000 0.00000 0.00621 0.00630 1.55251 A27 1.78809 -0.00006 0.00000 -0.00406 -0.00389 1.78420 A28 2.22002 0.00000 0.00000 -0.00108 -0.00111 2.21891 A29 1.90088 0.00005 0.00000 0.00065 0.00063 1.90151 A30 2.03182 -0.00001 0.00000 -0.00307 -0.00303 2.02879 A31 1.92196 0.00000 0.00000 0.00249 0.00269 1.92465 A32 1.88706 -0.00001 0.00000 -0.00383 -0.00365 1.88340 A33 1.96887 0.00002 0.00000 0.00074 0.00012 1.96900 A34 1.83795 0.00000 0.00000 0.00170 0.00161 1.83955 A35 1.93676 -0.00001 0.00000 -0.00050 -0.00033 1.93642 A36 1.90587 -0.00001 0.00000 -0.00068 -0.00048 1.90539 A37 1.96945 -0.00003 0.00000 -0.00018 -0.00079 1.96865 A38 1.92364 0.00000 0.00000 -0.00228 -0.00208 1.92155 A39 1.88482 0.00002 0.00000 0.00337 0.00355 1.88837 A40 1.93662 0.00001 0.00000 0.00062 0.00078 1.93740 A41 1.90530 0.00001 0.00000 0.00018 0.00038 1.90568 A42 1.83854 -0.00001 0.00000 -0.00169 -0.00178 1.83676 A43 1.84767 -0.00003 0.00000 0.00172 0.00157 1.84924 A44 1.84831 -0.00002 0.00000 0.00289 0.00264 1.85095 A45 1.87291 0.00001 0.00000 0.00170 0.00164 1.87455 A46 1.91769 0.00001 0.00000 -0.00002 0.00002 1.91770 A47 1.91196 0.00000 0.00000 -0.00228 -0.00228 1.90968 A48 1.91772 0.00004 0.00000 -0.00107 -0.00104 1.91669 A49 1.91273 -0.00004 0.00000 0.00246 0.00247 1.91519 A50 1.92995 -0.00002 0.00000 -0.00073 -0.00073 1.92922 D1 -1.15372 0.00000 0.00000 0.00766 0.00775 -1.14597 D2 -2.98705 -0.00001 0.00000 0.00433 0.00432 -2.98274 D3 0.58097 0.00000 0.00000 -0.00497 -0.00506 0.57591 D4 1.73982 0.00000 0.00000 0.00550 0.00560 1.74542 D5 -0.09351 -0.00001 0.00000 0.00218 0.00217 -0.09135 D6 -2.80868 0.00000 0.00000 -0.00712 -0.00721 -2.81589 D7 0.00497 -0.00001 0.00000 -0.01474 -0.01474 -0.00977 D8 2.89630 0.00000 0.00000 -0.01036 -0.01036 2.88594 D9 -2.88957 0.00000 0.00000 -0.01239 -0.01239 -2.90195 D10 0.00177 0.00000 0.00000 -0.00801 -0.00801 -0.00624 D11 -3.04463 -0.00001 0.00000 0.02458 0.02458 -3.02005 D12 0.99125 0.00000 0.00000 0.02796 0.02795 1.01919 D13 -1.00659 0.00001 0.00000 0.02301 0.02303 -0.98356 D14 -0.93026 0.00000 0.00000 0.02417 0.02420 -0.90606 D15 3.10562 0.00000 0.00000 0.02755 0.02757 3.13319 D16 1.10778 0.00001 0.00000 0.02260 0.02265 1.13043 D17 1.11608 -0.00001 0.00000 0.02056 0.02070 1.13678 D18 -1.13123 0.00000 0.00000 0.02394 0.02407 -1.10716 D19 -3.12906 0.00001 0.00000 0.01898 0.01915 -3.10991 D20 -0.56063 0.00001 0.00000 0.04739 0.04739 -0.51324 D21 -2.73641 0.00002 0.00000 0.04846 0.04854 -2.68787 D22 1.54692 0.00001 0.00000 0.04980 0.04979 1.59671 D23 1.20387 -0.00001 0.00000 0.03822 0.03812 1.24199 D24 -0.97190 0.00000 0.00000 0.03929 0.03927 -0.93264 D25 -2.97177 -0.00001 0.00000 0.04063 0.04052 -2.93125 D26 2.99504 0.00002 0.00000 0.03809 0.03804 3.03308 D27 0.81926 0.00002 0.00000 0.03916 0.03920 0.85846 D28 -1.18060 0.00002 0.00000 0.04050 0.04045 -1.14015 D29 1.15066 0.00001 0.00000 0.00622 0.00612 1.15678 D30 -1.73979 0.00001 0.00000 0.00205 0.00195 -1.73784 D31 2.98724 -0.00001 0.00000 0.00330 0.00331 2.99056 D32 0.09680 -0.00002 0.00000 -0.00088 -0.00086 0.09594 D33 -0.58113 0.00001 0.00000 -0.00643 -0.00633 -0.58746 D34 2.81161 0.00000 0.00000 -0.01061 -0.01050 2.80111 D35 -1.00155 -0.00001 0.00000 0.02917 0.02918 -0.97237 D36 3.03543 -0.00001 0.00000 0.02730 0.02732 3.06275 D37 0.99755 0.00001 0.00000 0.02934 0.02929 1.02684 D38 -3.11572 0.00000 0.00000 0.02760 0.02759 -3.08813 D39 0.92126 0.00000 0.00000 0.02574 0.02573 0.94699 D40 -1.11662 0.00002 0.00000 0.02777 0.02770 -1.08892 D41 1.12298 -0.00001 0.00000 0.02479 0.02468 1.14766 D42 -1.12322 0.00000 0.00000 0.02293 0.02282 -1.10040 D43 3.12208 0.00002 0.00000 0.02496 0.02479 -3.13631 D44 2.71476 0.00001 0.00000 0.05049 0.05040 2.76516 D45 -1.56892 0.00000 0.00000 0.05171 0.05171 -1.51721 D46 0.54051 0.00000 0.00000 0.04870 0.04869 0.58920 D47 0.95105 0.00001 0.00000 0.03882 0.03884 0.98989 D48 2.95056 0.00000 0.00000 0.04003 0.04014 2.99070 D49 -1.22320 0.00000 0.00000 0.03703 0.03713 -1.18607 D50 -0.84116 0.00002 0.00000 0.04100 0.04096 -0.80020 D51 1.15834 0.00002 0.00000 0.04221 0.04227 1.20061 D52 -3.01541 0.00002 0.00000 0.03921 0.03925 -2.97616 D53 0.00602 -0.00001 0.00000 -0.03296 -0.03294 -0.02692 D54 1.77969 -0.00002 0.00000 -0.02246 -0.02253 1.75716 D55 -1.91595 0.00005 0.00000 -0.03012 -0.03016 -1.94611 D56 -1.76516 -0.00004 0.00000 -0.01798 -0.01788 -1.78304 D57 0.00851 -0.00006 0.00000 -0.00748 -0.00747 0.00104 D58 2.59606 0.00001 0.00000 -0.01514 -0.01510 2.58095 D59 1.92190 -0.00001 0.00000 -0.02058 -0.02050 1.90140 D60 -2.58761 -0.00003 0.00000 -0.01007 -0.01009 -2.59770 D61 -0.00006 0.00004 0.00000 -0.01773 -0.01772 -0.01778 D62 2.15515 0.00000 0.00000 0.00217 0.00201 2.15716 D63 -2.47901 0.00002 0.00000 -0.00253 -0.00249 -2.48149 D64 0.18351 -0.00001 0.00000 0.00008 0.00010 0.18361 D65 -2.15962 -0.00002 0.00000 0.02553 0.02573 -2.13389 D66 -0.18350 -0.00005 0.00000 0.02749 0.02748 -0.15602 D67 2.47113 0.00001 0.00000 0.02131 0.02130 2.49243 D68 0.01393 0.00000 0.00000 -0.06394 -0.06393 -0.05000 D69 2.18259 -0.00001 0.00000 -0.06660 -0.06667 2.11592 D70 -2.08190 -0.00001 0.00000 -0.06819 -0.06816 -2.15006 D71 -2.15221 -0.00001 0.00000 -0.06739 -0.06731 -2.21952 D72 0.01646 -0.00002 0.00000 -0.07005 -0.07005 -0.05359 D73 2.03515 -0.00002 0.00000 -0.07164 -0.07155 1.96361 D74 2.11259 -0.00001 0.00000 -0.06877 -0.06879 2.04380 D75 -2.00192 -0.00002 0.00000 -0.07143 -0.07153 -2.07346 D76 0.01677 -0.00002 0.00000 -0.07302 -0.07302 -0.05625 D77 -0.29545 -0.00002 0.00000 0.01690 0.01687 -0.27857 D78 1.78901 0.00004 0.00000 0.01661 0.01660 1.80561 D79 -2.37072 0.00003 0.00000 0.01423 0.01424 -2.35648 D80 0.29551 0.00005 0.00000 -0.02755 -0.02751 0.26800 D81 -1.78892 0.00001 0.00000 -0.02793 -0.02791 -1.81683 D82 2.37029 0.00003 0.00000 -0.02793 -0.02793 2.34236 Item Value Threshold Converged? Maximum Force 0.000205 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.122886 0.001800 NO RMS Displacement 0.026820 0.001200 NO Predicted change in Energy=-6.323610D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.793986 -0.710557 1.529819 2 6 0 1.120568 -1.368545 0.358803 3 6 0 1.092653 1.363968 0.358082 4 6 0 0.773258 0.700827 1.529265 5 6 0 -0.721995 -0.703613 -0.866443 6 1 0 -0.395430 -1.373201 -1.650081 7 6 0 -0.710509 0.679470 -0.885695 8 1 0 -0.372923 1.318381 -1.690232 9 1 0 0.943450 2.441155 0.302843 10 1 0 0.994333 -2.448941 0.307492 11 6 0 2.121178 0.785974 -0.592121 12 1 0 1.981672 1.198008 -1.600399 13 1 0 3.112249 1.133548 -0.269473 14 6 0 2.109491 -0.771337 -0.620381 15 1 0 1.909884 -1.145297 -1.633848 16 1 0 3.111311 -1.144634 -0.366910 17 8 0 -1.786719 -1.138157 -0.084501 18 8 0 -1.784788 1.151636 -0.132932 19 6 0 -2.577455 0.015475 0.175267 20 1 0 -3.479026 0.003954 -0.462126 21 1 0 -2.855524 0.035086 1.232944 22 1 0 0.296735 1.234398 2.347782 23 1 0 0.338168 -1.256379 2.352147 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382346 0.000000 3 C 2.401213 2.732655 0.000000 4 C 1.411536 2.402687 1.383271 0.000000 5 C 2.835545 2.310497 3.011195 3.153989 0.000000 6 H 3.459128 2.516721 3.706643 3.971859 1.081241 7 C 3.167078 3.015954 2.294975 2.834440 1.383265 8 H 3.980828 3.694405 2.519043 3.472789 2.211095 9 H 3.385424 3.814225 1.088873 2.135841 3.745731 10 H 2.134527 1.088956 3.814512 3.385653 2.714788 11 C 2.916105 2.558794 1.514868 2.514839 3.221452 12 H 3.853761 3.341731 2.157207 3.391496 3.385952 13 H 3.465908 3.259140 2.127366 2.982211 4.293362 14 C 2.521429 1.514407 2.559467 2.928099 2.842964 15 H 3.382752 2.154882 3.306367 3.834759 2.776830 16 H 3.025888 2.130694 3.300557 3.530963 3.890793 17 O 3.073907 2.949900 3.840220 3.541128 1.390647 18 O 3.589230 3.877396 2.926746 3.083784 2.260424 19 C 3.705205 3.952792 3.914275 3.678355 2.246103 20 H 4.768333 4.869696 4.839693 4.746913 2.874951 21 H 3.736715 4.306229 4.256691 3.701227 3.083026 22 H 2.167757 3.377876 2.146901 1.087080 3.889079 23 H 1.087160 2.144330 3.378130 2.167278 3.433485 6 7 8 9 10 6 H 0.000000 7 C 2.212921 0.000000 8 H 2.691975 1.081412 0.000000 9 H 4.489524 2.692904 2.639282 0.000000 10 H 2.630732 3.757278 4.478058 4.890363 0.000000 11 C 3.480608 2.848855 2.776660 2.219826 3.541717 12 H 3.502028 2.833288 2.359380 2.499129 4.232626 13 H 4.526995 3.898639 3.768174 2.596356 4.201510 14 C 2.774374 3.182394 3.416706 3.540070 2.217855 15 H 2.316609 3.279629 3.359181 4.188962 2.511278 16 H 3.741123 4.266474 4.467383 4.243356 2.576360 17 O 2.107599 2.259184 3.257572 4.518333 3.099365 18 O 3.256817 1.394155 2.108637 3.048941 4.569644 19 C 3.165683 2.247670 3.168220 4.277496 4.341486 20 H 3.579994 2.881045 3.589407 5.107193 5.159452 21 H 4.043163 3.083011 4.044146 4.592000 4.674212 22 H 4.823025 3.431888 4.094027 2.460951 4.268069 23 H 4.070583 3.915464 4.845190 4.270570 2.456293 11 12 13 14 15 11 C 0.000000 12 H 1.098115 0.000000 13 H 1.098696 1.747490 0.000000 14 C 1.557611 2.203427 2.181111 0.000000 15 H 2.204461 2.344644 2.915534 1.098546 0.000000 16 H 2.181360 2.878463 2.280265 1.098746 1.746012 17 O 4.385387 4.685764 5.403216 3.949959 4.008167 18 O 3.949826 4.042502 4.898973 4.370450 4.602092 19 C 4.822832 5.033589 5.815549 4.818671 4.975591 20 H 5.656035 5.704441 6.690142 5.644257 5.633299 21 H 5.353714 5.725267 6.251255 5.360644 5.685149 22 H 3.488941 4.292839 3.845428 4.014853 4.911067 23 H 4.002380 4.934343 4.503351 3.494106 4.286115 16 17 18 19 20 16 H 0.000000 17 O 4.906169 0.000000 18 O 5.412891 2.290306 0.000000 19 C 5.831112 1.422536 1.419215 0.000000 20 H 6.690356 2.076276 2.072676 1.104188 0.000000 21 H 6.289229 2.062645 2.063681 1.093795 1.806373 22 H 4.577246 3.985699 3.239372 3.803494 4.864766 23 H 3.885368 3.235178 4.059691 3.854514 4.907091 21 22 23 21 H 0.000000 22 H 3.552176 0.000000 23 H 3.622177 2.491125 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 0.830338 -0.733302 1.455117 2 6 0 1.122881 -1.369634 0.263319 3 6 0 1.084395 1.362339 0.310754 4 6 0 0.804147 0.677778 1.479632 5 6 0 -0.759455 -0.691869 -0.892468 6 1 0 -0.454836 -1.346454 -1.697333 7 6 0 -0.753919 0.691378 -0.888129 8 1 0 -0.443992 1.345493 -1.691577 9 1 0 0.929384 2.439648 0.278822 10 1 0 0.999289 -2.449535 0.197260 11 6 0 2.085095 0.805285 -0.680769 12 1 0 1.912705 1.233960 -1.676950 13 1 0 3.084371 1.151624 -0.383064 14 6 0 2.078554 -0.751347 -0.735599 15 1 0 1.848970 -1.108719 -1.748703 16 1 0 3.089209 -1.124531 -0.519836 17 8 0 -1.797656 -1.144463 -0.085500 18 8 0 -1.806083 1.145810 -0.094333 19 6 0 -2.584384 0.001045 0.218606 20 1 0 -3.505291 -0.003494 -0.390606 21 1 0 -2.829495 0.001261 1.284583 22 1 0 0.351254 1.195108 2.321654 23 1 0 0.402431 -1.295170 2.281625 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9510250 0.9977507 0.9266607 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 648.9128854477 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= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\ex2endoTSb3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999965 -0.008124 -0.000506 -0.001905 Ang= -0.96 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=164757679. 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) = -500.490555565 A.U. after 11 cycles NFock= 11 Conv=0.79D-08 -V/T= 2.0093 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 -0.000132049 0.000063110 0.000223310 2 6 0.000042387 -0.000167102 -0.000069185 3 6 -0.000055601 -0.000062491 0.000202774 4 6 0.000064761 0.000096600 -0.000304264 5 6 0.000535473 0.000097768 -0.000354219 6 1 0.000129229 0.000022217 0.000017256 7 6 -0.000753024 -0.000070146 -0.000028452 8 1 -0.000065431 -0.000023595 -0.000026370 9 1 0.000035516 -0.000000458 0.000061797 10 1 -0.000012850 -0.000014068 0.000023502 11 6 -0.000128008 -0.000034800 -0.000025648 12 1 -0.000053851 -0.000062938 -0.000006190 13 1 0.000030589 0.000028566 -0.000023320 14 6 0.000107055 0.000039268 -0.000038917 15 1 0.000030289 -0.000022549 -0.000019194 16 1 -0.000015759 0.000052222 0.000036625 17 8 -0.000518225 0.000613309 0.000248163 18 8 0.001128628 0.000351452 0.000223120 19 6 -0.000163683 -0.000869620 -0.000115841 20 1 -0.000109311 -0.000167191 0.000006298 21 1 -0.000028055 0.000129236 0.000006295 22 1 -0.000033648 -0.000006451 -0.000005105 23 1 -0.000034432 0.000007661 -0.000032434 ------------------------------------------------------------------- Cartesian Forces: Max 0.001128628 RMS 0.000250867 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000599985 RMS 0.000102331 Search for a saddle point. Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03895 0.00065 0.00338 0.00372 0.00518 Eigenvalues --- 0.01346 0.01444 0.01498 0.01603 0.02303 Eigenvalues --- 0.02392 0.02530 0.02835 0.03215 0.03542 Eigenvalues --- 0.03626 0.04080 0.04362 0.04650 0.05188 Eigenvalues --- 0.05190 0.05475 0.07197 0.07205 0.07504 Eigenvalues --- 0.07547 0.07950 0.08524 0.09194 0.09507 Eigenvalues --- 0.09551 0.10147 0.10658 0.10974 0.11803 Eigenvalues --- 0.11868 0.12657 0.14569 0.18600 0.18982 Eigenvalues --- 0.23182 0.25512 0.25865 0.25888 0.28654 Eigenvalues --- 0.29330 0.29886 0.30411 0.31512 0.31911 Eigenvalues --- 0.31990 0.32748 0.33970 0.35266 0.35274 Eigenvalues --- 0.35974 0.36065 0.37348 0.38794 0.39099 Eigenvalues --- 0.41573 0.41610 0.43840 Eigenvectors required to have negative eigenvalues: R8 R4 D58 D60 D67 1 0.56256 0.56075 0.17499 -0.17440 0.15631 D63 R13 D3 D33 D46 1 -0.15588 -0.12391 -0.11772 0.11746 -0.11248 RFO step: Lambda0=1.245409354D-07 Lambda=-5.83289858D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02026179 RMS(Int)= 0.00023593 Iteration 2 RMS(Cart)= 0.00030846 RMS(Int)= 0.00006515 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00006515 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61226 0.00016 0.00000 0.00078 0.00080 2.61306 R2 2.66742 -0.00001 0.00000 -0.00021 -0.00018 2.66724 R3 2.05443 -0.00001 0.00000 -0.00013 -0.00013 2.05430 R4 4.36621 -0.00003 0.00000 -0.01640 -0.01640 4.34980 R5 2.05783 0.00001 0.00000 -0.00006 -0.00006 2.05777 R6 2.86181 0.00006 0.00000 0.00047 0.00047 2.86228 R7 2.61400 -0.00024 0.00000 -0.00090 -0.00089 2.61311 R8 4.33687 -0.00006 0.00000 0.01091 0.01090 4.34777 R9 2.05767 -0.00001 0.00000 0.00009 0.00009 2.05776 R10 2.86269 0.00000 0.00000 -0.00043 -0.00043 2.86225 R11 2.05428 0.00001 0.00000 0.00001 0.00001 2.05429 R12 2.04325 0.00001 0.00000 0.00025 0.00025 2.04350 R13 2.61399 -0.00018 0.00000 0.00025 0.00018 2.61417 R14 2.62794 0.00032 0.00000 0.00404 0.00404 2.63198 R15 2.04357 -0.00001 0.00000 -0.00003 -0.00003 2.04354 R16 2.63457 -0.00042 0.00000 -0.00258 -0.00261 2.63196 R17 2.07514 -0.00001 0.00000 0.00037 0.00037 2.07550 R18 2.07623 0.00003 0.00000 0.00006 0.00006 2.07630 R19 2.94346 -0.00002 0.00000 0.00004 0.00003 2.94349 R20 2.07595 0.00002 0.00000 -0.00039 -0.00039 2.07556 R21 2.07633 -0.00002 0.00000 -0.00004 -0.00004 2.07628 R22 2.68820 -0.00052 0.00000 -0.00401 -0.00396 2.68425 R23 2.68193 0.00060 0.00000 0.00289 0.00291 2.68484 R24 2.08661 0.00009 0.00000 0.00056 0.00056 2.08717 R25 2.06697 0.00001 0.00000 -0.00032 -0.00032 2.06665 A1 2.07040 -0.00006 0.00000 -0.00134 -0.00141 2.06899 A2 2.09536 0.00003 0.00000 0.00122 0.00125 2.09662 A3 2.08995 0.00003 0.00000 0.00029 0.00032 2.09027 A4 1.69495 -0.00009 0.00000 0.00355 0.00358 1.69853 A5 2.07691 -0.00001 0.00000 0.00011 0.00012 2.07703 A6 2.11098 0.00000 0.00000 -0.00463 -0.00474 2.10625 A7 1.73969 0.00005 0.00000 -0.00334 -0.00331 1.73638 A8 1.63523 0.00000 0.00000 0.00809 0.00803 1.64326 A9 2.02248 0.00002 0.00000 0.00109 0.00116 2.02364 A10 1.70566 -0.00003 0.00000 -0.00661 -0.00659 1.69908 A11 2.07781 -0.00003 0.00000 -0.00083 -0.00081 2.07700 A12 2.10010 0.00002 0.00000 0.00570 0.00558 2.10568 A13 1.73139 0.00000 0.00000 0.00444 0.00447 1.73586 A14 1.65059 0.00001 0.00000 -0.00625 -0.00629 1.64430 A15 2.02491 0.00002 0.00000 -0.00119 -0.00112 2.02379 A16 2.06723 0.00008 0.00000 0.00173 0.00165 2.06887 A17 2.09084 -0.00004 0.00000 -0.00064 -0.00060 2.09024 A18 2.09834 -0.00004 0.00000 -0.00163 -0.00159 2.09675 A19 1.53605 -0.00001 0.00000 0.00901 0.00907 1.54512 A20 1.86346 0.00008 0.00000 0.00479 0.00463 1.86809 A21 1.79514 -0.00006 0.00000 -0.00892 -0.00881 1.78633 A22 2.22257 0.00003 0.00000 -0.00134 -0.00138 2.22120 A23 2.03225 0.00011 0.00000 -0.00010 -0.00007 2.03218 A24 1.90352 -0.00014 0.00000 -0.00186 -0.00188 1.90164 A25 1.87256 -0.00003 0.00000 -0.00378 -0.00392 1.86863 A26 1.55251 0.00006 0.00000 -0.00636 -0.00631 1.54620 A27 1.78420 -0.00023 0.00000 0.00083 0.00094 1.78514 A28 2.21891 -0.00005 0.00000 0.00180 0.00178 2.22068 A29 1.90151 0.00015 0.00000 0.00036 0.00030 1.90181 A30 2.02879 -0.00001 0.00000 0.00337 0.00339 2.03218 A31 1.92465 0.00001 0.00000 -0.00184 -0.00173 1.92292 A32 1.88340 -0.00002 0.00000 0.00231 0.00240 1.88581 A33 1.96900 0.00005 0.00000 0.00051 0.00018 1.96918 A34 1.83955 0.00002 0.00000 -0.00115 -0.00120 1.83836 A35 1.93642 -0.00003 0.00000 0.00014 0.00023 1.93665 A36 1.90539 -0.00002 0.00000 0.00000 0.00011 1.90550 A37 1.96865 -0.00006 0.00000 0.00088 0.00055 1.96920 A38 1.92155 0.00001 0.00000 0.00103 0.00114 1.92269 A39 1.88837 0.00003 0.00000 -0.00239 -0.00229 1.88608 A40 1.93740 0.00002 0.00000 -0.00079 -0.00071 1.93670 A41 1.90568 0.00000 0.00000 -0.00025 -0.00014 1.90554 A42 1.83676 0.00000 0.00000 0.00149 0.00144 1.83820 A43 1.84924 0.00015 0.00000 -0.00097 -0.00109 1.84815 A44 1.85095 -0.00002 0.00000 -0.00283 -0.00304 1.84791 A45 1.87455 -0.00017 0.00000 -0.00159 -0.00166 1.87289 A46 1.91770 -0.00003 0.00000 0.00008 0.00011 1.91781 A47 1.90968 0.00010 0.00000 0.00277 0.00277 1.91245 A48 1.91669 0.00022 0.00000 0.00127 0.00129 1.91798 A49 1.91519 -0.00008 0.00000 -0.00313 -0.00311 1.91208 A50 1.92922 -0.00005 0.00000 0.00054 0.00054 1.92977 D1 -1.14597 0.00001 0.00000 -0.00592 -0.00586 -1.15183 D2 -2.98274 0.00000 0.00000 -0.00418 -0.00418 -2.98692 D3 0.57591 -0.00005 0.00000 0.00488 0.00483 0.58074 D4 1.74542 0.00001 0.00000 -0.00514 -0.00509 1.74034 D5 -0.09135 0.00000 0.00000 -0.00340 -0.00340 -0.09475 D6 -2.81589 -0.00005 0.00000 0.00566 0.00561 -2.81028 D7 -0.00977 0.00003 0.00000 0.00934 0.00934 -0.00043 D8 2.88594 0.00002 0.00000 0.00667 0.00667 2.89261 D9 -2.90195 0.00003 0.00000 0.00842 0.00843 -2.89353 D10 -0.00624 0.00002 0.00000 0.00575 0.00575 -0.00049 D11 -3.02005 0.00000 0.00000 -0.01909 -0.01908 -3.03913 D12 1.01919 -0.00005 0.00000 -0.02183 -0.02187 0.99733 D13 -0.98356 0.00010 0.00000 -0.01773 -0.01771 -1.00127 D14 -0.90606 -0.00003 0.00000 -0.01883 -0.01880 -0.92486 D15 3.13319 -0.00008 0.00000 -0.02157 -0.02159 3.11160 D16 1.13043 0.00008 0.00000 -0.01747 -0.01744 1.11299 D17 1.13678 0.00000 0.00000 -0.01643 -0.01635 1.12043 D18 -1.10716 -0.00004 0.00000 -0.01917 -0.01914 -1.12630 D19 -3.10991 0.00011 0.00000 -0.01507 -0.01498 -3.12490 D20 -0.51324 0.00002 0.00000 -0.03536 -0.03535 -0.54860 D21 -2.68787 0.00004 0.00000 -0.03575 -0.03570 -2.72357 D22 1.59671 0.00002 0.00000 -0.03675 -0.03675 1.55996 D23 1.24199 -0.00008 0.00000 -0.02696 -0.02703 1.21496 D24 -0.93264 -0.00007 0.00000 -0.02736 -0.02737 -0.96001 D25 -2.93125 -0.00009 0.00000 -0.02836 -0.02842 -2.95967 D26 3.03308 -0.00001 0.00000 -0.02640 -0.02642 3.00666 D27 0.85846 0.00000 0.00000 -0.02679 -0.02677 0.83169 D28 -1.14015 -0.00002 0.00000 -0.02779 -0.02782 -1.16797 D29 1.15678 0.00003 0.00000 -0.00422 -0.00428 1.15250 D30 -1.73784 0.00004 0.00000 -0.00168 -0.00174 -1.73958 D31 2.99056 0.00000 0.00000 -0.00327 -0.00326 2.98730 D32 0.09594 0.00001 0.00000 -0.00073 -0.00072 0.09522 D33 -0.58746 0.00003 0.00000 0.00589 0.00594 -0.58151 D34 2.80111 0.00004 0.00000 0.00843 0.00848 2.80959 D35 -0.97237 -0.00007 0.00000 -0.02309 -0.02305 -0.99543 D36 3.06275 -0.00003 0.00000 -0.02171 -0.02170 3.04106 D37 1.02684 -0.00002 0.00000 -0.02376 -0.02379 1.00305 D38 -3.08813 -0.00003 0.00000 -0.02157 -0.02155 -3.10968 D39 0.94699 0.00001 0.00000 -0.02019 -0.02019 0.92680 D40 -1.08892 0.00002 0.00000 -0.02224 -0.02229 -1.11121 D41 1.14766 -0.00005 0.00000 -0.01972 -0.01975 1.12791 D42 -1.10040 -0.00001 0.00000 -0.01834 -0.01839 -1.11879 D43 -3.13631 0.00000 0.00000 -0.02039 -0.02049 3.12639 D44 2.76516 -0.00005 0.00000 -0.03736 -0.03741 2.72775 D45 -1.51721 -0.00003 0.00000 -0.03841 -0.03842 -1.55563 D46 0.58920 -0.00005 0.00000 -0.03652 -0.03652 0.55268 D47 0.98989 -0.00002 0.00000 -0.02690 -0.02688 0.96301 D48 2.99070 -0.00001 0.00000 -0.02795 -0.02789 2.96282 D49 -1.18607 -0.00002 0.00000 -0.02606 -0.02599 -1.21206 D50 -0.80020 -0.00004 0.00000 -0.02845 -0.02847 -0.82867 D51 1.20061 -0.00002 0.00000 -0.02950 -0.02947 1.17114 D52 -2.97616 -0.00004 0.00000 -0.02761 -0.02758 -3.00374 D53 -0.02692 0.00003 0.00000 0.02580 0.02581 -0.00111 D54 1.75716 0.00007 0.00000 0.01493 0.01489 1.77205 D55 -1.94611 0.00025 0.00000 0.02649 0.02647 -1.91964 D56 -1.78304 -0.00004 0.00000 0.01037 0.01043 -1.77261 D57 0.00104 0.00000 0.00000 -0.00049 -0.00048 0.00055 D58 2.58095 0.00017 0.00000 0.01106 0.01109 2.59205 D59 1.90140 -0.00006 0.00000 0.01701 0.01705 1.91846 D60 -2.59770 -0.00003 0.00000 0.00614 0.00614 -2.59156 D61 -0.01778 0.00015 0.00000 0.01770 0.01771 -0.00007 D62 2.15716 -0.00001 0.00000 0.00022 0.00013 2.15729 D63 -2.48149 -0.00001 0.00000 0.00594 0.00597 -2.47552 D64 0.18361 -0.00001 0.00000 -0.00024 -0.00022 0.18339 D65 -2.13389 -0.00006 0.00000 -0.02348 -0.02335 -2.15724 D66 -0.15602 -0.00015 0.00000 -0.02720 -0.02721 -0.18323 D67 2.49243 -0.00001 0.00000 -0.01750 -0.01748 2.47495 D68 -0.05000 0.00004 0.00000 0.04735 0.04735 -0.00265 D69 2.11592 0.00002 0.00000 0.04876 0.04872 2.16464 D70 -2.15006 0.00003 0.00000 0.04997 0.04998 -2.10008 D71 -2.21952 0.00002 0.00000 0.04928 0.04932 -2.17020 D72 -0.05359 0.00000 0.00000 0.05069 0.05069 -0.00290 D73 1.96361 0.00001 0.00000 0.05190 0.05195 2.01556 D74 2.04380 0.00003 0.00000 0.05059 0.05058 2.09438 D75 -2.07346 0.00001 0.00000 0.05200 0.05195 -2.02151 D76 -0.05625 0.00002 0.00000 0.05321 0.05321 -0.00305 D77 -0.27857 -0.00004 0.00000 -0.01660 -0.01661 -0.29519 D78 1.80561 0.00012 0.00000 -0.01597 -0.01598 1.78962 D79 -2.35648 0.00010 0.00000 -0.01347 -0.01346 -2.36994 D80 0.26800 0.00013 0.00000 0.02710 0.02712 0.29511 D81 -1.81683 0.00013 0.00000 0.02722 0.02724 -1.78959 D82 2.34236 0.00010 0.00000 0.02775 0.02775 2.37010 Item Value Threshold Converged? Maximum Force 0.000600 0.000450 NO RMS Force 0.000102 0.000300 YES Maximum Displacement 0.090128 0.001800 NO RMS Displacement 0.020244 0.001200 NO Predicted change in Energy=-3.073223D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.785246 -0.706583 1.528768 2 6 0 1.108497 -1.366521 0.357426 3 6 0 1.106441 1.366284 0.358635 4 6 0 0.783911 0.704859 1.529374 5 6 0 -0.716544 -0.691943 -0.872423 6 1 0 -0.387683 -1.346785 -1.667659 7 6 0 -0.716308 0.691418 -0.872441 8 1 0 -0.387530 1.345702 -1.668201 9 1 0 0.968121 2.445121 0.306426 10 1 0 0.971836 -2.445532 0.304321 11 6 0 2.115793 0.779898 -0.606502 12 1 0 1.946626 1.174286 -1.617503 13 1 0 3.112614 1.140227 -0.317167 14 6 0 2.115505 -0.777726 -0.608717 15 1 0 1.943253 -1.169229 -1.620350 16 1 0 3.113049 -1.139277 -0.323450 17 8 0 -1.781709 -1.144191 -0.097343 18 8 0 -1.781301 1.144269 -0.097501 19 6 0 -2.578351 0.000004 0.174382 20 1 0 -3.470336 -0.000037 -0.476960 21 1 0 -2.871900 0.000319 1.227875 22 1 0 0.316286 1.243688 2.349581 23 1 0 0.319053 -1.247035 2.348731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382770 0.000000 3 C 2.401906 2.732805 0.000000 4 C 1.411442 2.401964 1.382801 0.000000 5 C 2.832191 2.301817 3.012486 3.157697 0.000000 6 H 3.464501 2.517918 3.701218 3.975285 1.081373 7 C 3.158303 3.012906 2.300740 2.831882 1.383361 8 H 3.975914 3.701002 2.518023 3.465175 2.212127 9 H 3.385381 3.814567 1.088921 2.134958 3.750860 10 H 2.134954 1.088927 3.814578 3.385414 2.703780 11 C 2.922218 2.559476 1.514638 2.518235 3.202993 12 H 3.845191 3.325432 2.155898 3.387492 3.336229 13 H 3.497831 3.279534 2.128976 3.003684 4.281076 14 C 2.518629 1.514653 2.559445 2.922778 2.845593 15 H 3.387029 2.155769 3.323471 3.844092 2.803875 16 H 3.006094 2.129192 3.281699 3.501240 3.894517 17 O 3.070015 2.934201 3.853804 3.556346 1.392786 18 O 3.557747 3.855121 2.931962 3.069220 2.259620 19 C 3.694241 3.936210 3.934254 3.692916 2.245199 20 H 4.757324 4.850690 4.848911 4.756141 2.866792 21 H 3.736973 4.297615 4.295187 3.735268 3.088048 22 H 2.167305 3.377791 2.145516 1.087083 3.898040 23 H 1.087090 2.145413 3.377854 2.167332 3.428764 6 7 8 9 10 6 H 0.000000 7 C 2.212383 0.000000 8 H 2.692487 1.081395 0.000000 9 H 4.484838 2.702314 2.635463 0.000000 10 H 2.635193 3.751674 4.484659 4.890655 0.000000 11 C 3.451989 2.845936 2.777402 2.218909 3.541417 12 H 3.436177 2.807044 2.340990 2.504795 4.212684 13 H 4.501237 3.894920 3.757462 2.586594 4.222185 14 C 2.776893 3.201109 3.449150 3.541288 2.218827 15 H 2.338167 3.330862 3.429244 4.210330 2.505386 16 H 3.755673 4.279815 4.498614 4.224378 2.585574 17 O 2.109561 2.259495 3.257437 4.539576 3.071942 18 O 3.257747 1.392772 2.109566 3.068337 4.541794 19 C 3.163224 2.245238 3.163180 4.309698 4.312929 20 H 3.568508 2.866912 3.568440 5.127611 5.130666 21 H 4.046003 3.087964 4.045912 4.644554 4.648596 22 H 4.831598 3.428218 4.080238 2.458214 4.268861 23 H 4.079316 3.899427 4.832938 4.268995 2.458075 11 12 13 14 15 11 C 0.000000 12 H 1.098309 0.000000 13 H 1.098728 1.746872 0.000000 14 C 1.557626 2.203751 2.181232 0.000000 15 H 2.203805 2.343519 2.898151 1.098338 0.000000 16 H 2.181255 2.896151 2.279513 1.098722 1.746788 17 O 4.376286 4.646149 5.405671 3.947667 4.024365 18 O 3.947047 4.026008 4.898843 4.374985 4.641513 19 C 4.822137 5.006516 5.824844 4.821866 5.003306 20 H 5.641801 5.658918 6.682886 5.641257 5.655201 21 H 5.371197 5.717741 6.284978 5.371464 5.715411 22 H 3.491669 4.289590 3.865449 4.009343 4.922351 23 H 4.008757 4.923698 4.539826 3.491989 4.289252 16 17 18 19 20 16 H 0.000000 17 O 4.899980 0.000000 18 O 5.405580 2.288460 0.000000 19 C 5.825619 1.420443 1.420757 0.000000 20 H 6.682993 2.074768 2.075155 1.104484 0.000000 21 H 6.286884 2.062674 2.062680 1.093626 1.806818 22 H 4.543732 4.011357 3.224588 3.828468 4.886174 23 H 3.867632 3.225997 4.014209 3.831169 4.888661 21 22 23 21 H 0.000000 22 H 3.601211 0.000000 23 H 3.604774 2.490724 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 0.814578 -0.706512 1.466656 2 6 0 1.103838 -1.366541 0.286511 3 6 0 1.101910 1.366263 0.287591 4 6 0 0.813309 0.704930 1.467203 5 6 0 -0.755944 -0.691981 -0.890155 6 1 0 -0.450212 -1.346889 -1.694513 7 6 0 -0.755661 0.691380 -0.890275 8 1 0 -0.449983 1.345597 -1.695245 9 1 0 0.962176 2.445102 0.239325 10 1 0 0.965662 -2.445551 0.237451 11 6 0 2.082943 0.779776 -0.706258 12 1 0 1.884657 1.174101 -1.711978 13 1 0 3.087718 1.140089 -0.445862 14 6 0 2.082538 -0.777848 -0.708357 15 1 0 1.881123 -1.169414 -1.714565 16 1 0 3.087893 -1.139416 -0.451998 17 8 0 -1.798291 -1.144138 -0.084599 18 8 0 -1.797809 1.144322 -0.084927 19 6 0 -2.586713 0.000104 0.209944 20 1 0 -3.497140 0.000051 -0.415361 21 1 0 -2.849709 0.000502 1.271477 22 1 0 0.369590 1.243831 2.300538 23 1 0 0.372246 -1.246892 2.299781 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9529473 0.9988614 0.9273300 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 649.1053008620 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= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\ex2endoTSb3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999970 0.007487 0.000499 0.001881 Ang= 0.89 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=164757679. 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) = -500.490586100 A.U. after 11 cycles NFock= 11 Conv=0.92D-08 -V/T= 2.0093 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 -0.000004339 -0.000008019 -0.000006477 2 6 -0.000001732 0.000009966 0.000002135 3 6 0.000001453 -0.000006382 0.000014373 4 6 -0.000007483 0.000010027 -0.000006749 5 6 -0.000085970 0.000017986 -0.000005256 6 1 -0.000008581 0.000014964 -0.000013220 7 6 -0.000000101 -0.000007005 -0.000024861 8 1 0.000008097 -0.000001077 -0.000000249 9 1 0.000005791 0.000001151 0.000003035 10 1 0.000002920 -0.000000822 0.000005218 11 6 0.000000766 0.000013249 0.000005186 12 1 -0.000005916 0.000001650 0.000000467 13 1 -0.000003657 0.000009553 -0.000009881 14 6 -0.000009509 -0.000023367 0.000000971 15 1 0.000003117 -0.000004463 0.000001796 16 1 -0.000004153 -0.000007608 -0.000002223 17 8 0.000136407 -0.000076673 0.000053970 18 8 -0.000033551 -0.000071162 0.000041241 19 6 0.000011016 0.000119321 -0.000057946 20 1 -0.000001639 0.000019553 -0.000000468 21 1 0.000000552 -0.000014736 0.000001342 22 1 0.000001171 0.000001137 0.000000806 23 1 -0.000004659 0.000002756 -0.000003210 ------------------------------------------------------------------- Cartesian Forces: Max 0.000136407 RMS 0.000030588 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000082465 RMS 0.000013488 Search for a saddle point. Step number 11 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03893 0.00057 0.00222 0.00344 0.00530 Eigenvalues --- 0.01346 0.01445 0.01497 0.01603 0.02304 Eigenvalues --- 0.02400 0.02530 0.02831 0.03213 0.03540 Eigenvalues --- 0.03628 0.04080 0.04362 0.04647 0.05183 Eigenvalues --- 0.05190 0.05475 0.07119 0.07202 0.07504 Eigenvalues --- 0.07518 0.07950 0.08524 0.09174 0.09507 Eigenvalues --- 0.09553 0.10135 0.10658 0.10978 0.11803 Eigenvalues --- 0.11868 0.12653 0.14571 0.18602 0.18972 Eigenvalues --- 0.23137 0.25509 0.25824 0.25894 0.28658 Eigenvalues --- 0.29266 0.29885 0.30411 0.31512 0.31912 Eigenvalues --- 0.31951 0.32751 0.33973 0.35266 0.35274 Eigenvalues --- 0.35974 0.36065 0.37347 0.38793 0.39099 Eigenvalues --- 0.41575 0.41591 0.43840 Eigenvectors required to have negative eigenvalues: R4 R8 D58 D60 D63 1 0.56216 0.56094 0.17533 -0.17460 -0.15603 D67 R13 D3 D33 D46 1 0.15545 -0.12381 -0.11759 0.11753 -0.11240 RFO step: Lambda0=2.264043952D-09 Lambda=-1.03796503D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00212329 RMS(Int)= 0.00000343 Iteration 2 RMS(Cart)= 0.00000437 RMS(Int)= 0.00000106 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000106 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61306 0.00000 0.00000 0.00001 0.00001 2.61306 R2 2.66724 0.00001 0.00000 0.00001 0.00001 2.66725 R3 2.05430 0.00000 0.00000 -0.00003 -0.00003 2.05428 R4 4.34980 -0.00001 0.00000 -0.00181 -0.00181 4.34799 R5 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R6 2.86228 -0.00001 0.00000 -0.00006 -0.00006 2.86222 R7 2.61311 -0.00001 0.00000 -0.00008 -0.00008 2.61303 R8 4.34777 0.00000 0.00000 0.00101 0.00101 4.34878 R9 2.05776 0.00000 0.00000 0.00001 0.00001 2.05778 R10 2.86225 -0.00001 0.00000 -0.00002 -0.00002 2.86223 R11 2.05429 0.00000 0.00000 0.00000 0.00000 2.05428 R12 2.04350 0.00000 0.00000 0.00006 0.00006 2.04356 R13 2.61417 -0.00002 0.00000 0.00004 0.00004 2.61422 R14 2.63198 -0.00006 0.00000 0.00020 0.00020 2.63218 R15 2.04354 0.00000 0.00000 0.00000 0.00000 2.04354 R16 2.63196 -0.00001 0.00000 0.00021 0.00021 2.63217 R17 2.07550 0.00000 0.00000 0.00004 0.00004 2.07554 R18 2.07630 0.00000 0.00000 -0.00001 -0.00001 2.07628 R19 2.94349 0.00002 0.00000 0.00009 0.00009 2.94357 R20 2.07556 0.00000 0.00000 -0.00005 -0.00005 2.07551 R21 2.07628 0.00000 0.00000 0.00001 0.00001 2.07629 R22 2.68425 0.00007 0.00000 0.00038 0.00038 2.68463 R23 2.68484 -0.00008 0.00000 -0.00063 -0.00063 2.68422 R24 2.08717 0.00000 0.00000 0.00007 0.00007 2.08725 R25 2.06665 0.00000 0.00000 -0.00009 -0.00009 2.06656 A1 2.06899 0.00000 0.00000 -0.00011 -0.00011 2.06889 A2 2.09662 0.00000 0.00000 0.00010 0.00010 2.09672 A3 2.09027 0.00000 0.00000 -0.00004 -0.00004 2.09023 A4 1.69853 -0.00001 0.00000 0.00009 0.00009 1.69862 A5 2.07703 0.00000 0.00000 -0.00007 -0.00007 2.07696 A6 2.10625 0.00001 0.00000 -0.00036 -0.00036 2.10589 A7 1.73638 0.00000 0.00000 -0.00025 -0.00025 1.73613 A8 1.64326 0.00000 0.00000 0.00099 0.00098 1.64425 A9 2.02364 0.00000 0.00000 0.00008 0.00008 2.02372 A10 1.69908 -0.00001 0.00000 -0.00068 -0.00068 1.69839 A11 2.07700 0.00000 0.00000 -0.00004 -0.00004 2.07696 A12 2.10568 0.00001 0.00000 0.00059 0.00059 2.10627 A13 1.73586 0.00000 0.00000 0.00049 0.00049 1.73636 A14 1.64430 0.00000 0.00000 -0.00073 -0.00074 1.64356 A15 2.02379 0.00000 0.00000 -0.00015 -0.00015 2.02364 A16 2.06887 0.00000 0.00000 0.00011 0.00011 2.06898 A17 2.09024 0.00000 0.00000 0.00001 0.00001 2.09025 A18 2.09675 0.00000 0.00000 -0.00013 -0.00013 2.09662 A19 1.54512 0.00001 0.00000 0.00118 0.00118 1.54630 A20 1.86809 0.00000 0.00000 0.00040 0.00040 1.86849 A21 1.78633 -0.00004 0.00000 -0.00170 -0.00170 1.78464 A22 2.22120 -0.00001 0.00000 -0.00042 -0.00042 2.22077 A23 2.03218 0.00000 0.00000 0.00042 0.00042 2.03260 A24 1.90164 0.00002 0.00000 -0.00004 -0.00004 1.90160 A25 1.86863 0.00000 0.00000 -0.00036 -0.00036 1.86828 A26 1.54620 0.00001 0.00000 -0.00047 -0.00047 1.54573 A27 1.78514 -0.00002 0.00000 -0.00001 -0.00001 1.78513 A28 2.22068 0.00000 0.00000 0.00035 0.00035 2.22104 A29 1.90181 0.00000 0.00000 -0.00030 -0.00030 1.90152 A30 2.03218 0.00001 0.00000 0.00044 0.00044 2.03263 A31 1.92292 0.00000 0.00000 -0.00027 -0.00027 1.92265 A32 1.88581 0.00000 0.00000 0.00028 0.00028 1.88608 A33 1.96918 0.00000 0.00000 -0.00001 -0.00001 1.96917 A34 1.83836 0.00000 0.00000 -0.00017 -0.00017 1.83818 A35 1.93665 0.00000 0.00000 0.00003 0.00003 1.93668 A36 1.90550 0.00001 0.00000 0.00015 0.00015 1.90565 A37 1.96920 0.00000 0.00000 -0.00002 -0.00002 1.96918 A38 1.92269 0.00000 0.00000 0.00013 0.00013 1.92282 A39 1.88608 0.00000 0.00000 -0.00023 -0.00023 1.88585 A40 1.93670 0.00000 0.00000 -0.00003 -0.00003 1.93666 A41 1.90554 0.00001 0.00000 0.00008 0.00008 1.90562 A42 1.83820 0.00000 0.00000 0.00008 0.00008 1.83828 A43 1.84815 -0.00004 0.00000 -0.00092 -0.00092 1.84723 A44 1.84791 0.00000 0.00000 -0.00052 -0.00053 1.84739 A45 1.87289 0.00002 0.00000 -0.00029 -0.00030 1.87259 A46 1.91781 0.00002 0.00000 0.00013 0.00013 1.91794 A47 1.91245 -0.00002 0.00000 -0.00033 -0.00033 1.91213 A48 1.91798 -0.00001 0.00000 -0.00006 -0.00006 1.91792 A49 1.91208 0.00000 0.00000 0.00024 0.00024 1.91232 A50 1.92977 0.00000 0.00000 0.00029 0.00029 1.93006 D1 -1.15183 0.00000 0.00000 -0.00067 -0.00067 -1.15250 D2 -2.98692 0.00000 0.00000 -0.00041 -0.00041 -2.98733 D3 0.58074 0.00000 0.00000 0.00047 0.00047 0.58121 D4 1.74034 0.00000 0.00000 -0.00087 -0.00087 1.73946 D5 -0.09475 0.00000 0.00000 -0.00062 -0.00062 -0.09536 D6 -2.81028 0.00000 0.00000 0.00027 0.00027 -2.81001 D7 -0.00043 0.00000 0.00000 0.00067 0.00067 0.00024 D8 2.89261 0.00000 0.00000 0.00058 0.00058 2.89319 D9 -2.89353 0.00000 0.00000 0.00085 0.00085 -2.89267 D10 -0.00049 0.00000 0.00000 0.00076 0.00076 0.00027 D11 -3.03913 0.00000 0.00000 -0.00118 -0.00118 -3.04031 D12 0.99733 0.00000 0.00000 -0.00126 -0.00126 0.99607 D13 -1.00127 0.00000 0.00000 -0.00062 -0.00062 -1.00189 D14 -0.92486 -0.00001 0.00000 -0.00129 -0.00129 -0.92615 D15 3.11160 0.00000 0.00000 -0.00136 -0.00136 3.11023 D16 1.11299 -0.00001 0.00000 -0.00073 -0.00073 1.11227 D17 1.12043 -0.00001 0.00000 -0.00103 -0.00103 1.11941 D18 -1.12630 0.00000 0.00000 -0.00110 -0.00110 -1.12739 D19 -3.12490 -0.00001 0.00000 -0.00046 -0.00046 -3.12536 D20 -0.54860 0.00000 0.00000 -0.00318 -0.00318 -0.55177 D21 -2.72357 0.00000 0.00000 -0.00322 -0.00322 -2.72679 D22 1.55996 0.00001 0.00000 -0.00325 -0.00325 1.55671 D23 1.21496 0.00000 0.00000 -0.00253 -0.00253 1.21243 D24 -0.96001 0.00000 0.00000 -0.00257 -0.00257 -0.96258 D25 -2.95967 0.00000 0.00000 -0.00260 -0.00260 -2.96227 D26 3.00666 0.00000 0.00000 -0.00229 -0.00229 3.00438 D27 0.83169 0.00000 0.00000 -0.00233 -0.00233 0.82937 D28 -1.16797 0.00000 0.00000 -0.00236 -0.00236 -1.17033 D29 1.15250 0.00000 0.00000 -0.00033 -0.00033 1.15217 D30 -1.73958 0.00000 0.00000 -0.00026 -0.00026 -1.73984 D31 2.98730 0.00000 0.00000 -0.00018 -0.00018 2.98712 D32 0.09522 0.00000 0.00000 -0.00011 -0.00011 0.09511 D33 -0.58151 0.00000 0.00000 0.00083 0.00083 -0.58068 D34 2.80959 0.00000 0.00000 0.00090 0.00090 2.81049 D35 -0.99543 0.00000 0.00000 -0.00151 -0.00151 -0.99693 D36 3.04106 0.00000 0.00000 -0.00163 -0.00163 3.03943 D37 1.00305 -0.00001 0.00000 -0.00198 -0.00198 1.00107 D38 -3.10968 0.00000 0.00000 -0.00140 -0.00140 -3.11108 D39 0.92680 0.00000 0.00000 -0.00153 -0.00153 0.92528 D40 -1.11121 -0.00001 0.00000 -0.00187 -0.00187 -1.11308 D41 1.12791 0.00000 0.00000 -0.00116 -0.00117 1.12675 D42 -1.11879 0.00000 0.00000 -0.00129 -0.00129 -1.12008 D43 3.12639 -0.00001 0.00000 -0.00163 -0.00164 3.12475 D44 2.72775 0.00000 0.00000 -0.00370 -0.00370 2.72405 D45 -1.55563 -0.00001 0.00000 -0.00389 -0.00389 -1.55952 D46 0.55268 0.00000 0.00000 -0.00352 -0.00352 0.54915 D47 0.96301 0.00000 0.00000 -0.00255 -0.00255 0.96046 D48 2.96282 0.00000 0.00000 -0.00274 -0.00274 2.96007 D49 -1.21206 0.00000 0.00000 -0.00237 -0.00237 -1.21444 D50 -0.82867 0.00000 0.00000 -0.00270 -0.00270 -0.83137 D51 1.17114 -0.00001 0.00000 -0.00289 -0.00289 1.16825 D52 -3.00374 0.00000 0.00000 -0.00252 -0.00252 -3.00626 D53 -0.00111 0.00000 0.00000 0.00163 0.00163 0.00052 D54 1.77205 0.00001 0.00000 0.00086 0.00086 1.77292 D55 -1.91964 0.00002 0.00000 0.00194 0.00194 -1.91770 D56 -1.77261 -0.00001 0.00000 -0.00009 -0.00009 -1.77270 D57 0.00055 0.00000 0.00000 -0.00085 -0.00085 -0.00030 D58 2.59205 0.00001 0.00000 0.00022 0.00022 2.59227 D59 1.91846 -0.00004 0.00000 -0.00015 -0.00015 1.91830 D60 -2.59156 -0.00002 0.00000 -0.00091 -0.00091 -2.59248 D61 -0.00007 -0.00002 0.00000 0.00016 0.00016 0.00009 D62 2.15729 0.00001 0.00000 0.00302 0.00302 2.16030 D63 -2.47552 0.00000 0.00000 0.00360 0.00360 -2.47192 D64 0.18339 0.00002 0.00000 0.00338 0.00338 0.18677 D65 -2.15724 0.00000 0.00000 -0.00321 -0.00320 -2.16044 D66 -0.18323 0.00000 0.00000 -0.00372 -0.00372 -0.18695 D67 2.47495 0.00000 0.00000 -0.00278 -0.00278 2.47217 D68 -0.00265 0.00000 0.00000 0.00435 0.00435 0.00170 D69 2.16464 0.00000 0.00000 0.00448 0.00448 2.16912 D70 -2.10008 0.00000 0.00000 0.00460 0.00460 -2.09547 D71 -2.17020 0.00000 0.00000 0.00469 0.00469 -2.16551 D72 -0.00290 0.00000 0.00000 0.00482 0.00482 0.00191 D73 2.01556 0.00000 0.00000 0.00494 0.00494 2.02050 D74 2.09438 0.00000 0.00000 0.00480 0.00479 2.09917 D75 -2.02151 0.00000 0.00000 0.00492 0.00492 -2.01659 D76 -0.00305 0.00000 0.00000 0.00505 0.00505 0.00200 D77 -0.29519 -0.00002 0.00000 -0.00571 -0.00571 -0.30090 D78 1.78962 -0.00002 0.00000 -0.00588 -0.00588 1.78374 D79 -2.36994 -0.00002 0.00000 -0.00565 -0.00565 -2.37558 D80 0.29511 0.00002 0.00000 0.00585 0.00585 0.30097 D81 -1.78959 -0.00001 0.00000 0.00591 0.00591 -1.78368 D82 2.37010 0.00000 0.00000 0.00543 0.00543 2.37553 Item Value Threshold Converged? Maximum Force 0.000082 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.009406 0.001800 NO RMS Displacement 0.002124 0.001200 NO Predicted change in Energy=-5.177740D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.785015 -0.706441 1.528669 2 6 0 1.107753 -1.366356 0.357168 3 6 0 1.107863 1.366433 0.358917 4 6 0 0.785229 0.705005 1.529575 5 6 0 -0.716309 -0.691057 -0.871941 6 1 0 -0.388124 -1.344675 -1.668508 7 6 0 -0.716802 0.692326 -0.870732 8 1 0 -0.388916 1.347790 -1.665890 9 1 0 0.970497 2.445419 0.307104 10 1 0 0.970288 -2.445255 0.303901 11 6 0 2.115181 0.779456 -0.607964 12 1 0 1.942796 1.172326 -1.619034 13 1 0 3.112539 1.141085 -0.322145 14 6 0 2.116048 -0.778216 -0.607983 15 1 0 1.946036 -1.171229 -1.619380 16 1 0 3.113248 -1.138705 -0.320169 17 8 0 -1.780173 -1.144534 -0.095604 18 8 0 -1.780944 1.143570 -0.093490 19 6 0 -2.578708 -0.000863 0.173819 20 1 0 -3.467825 -0.000505 -0.481500 21 1 0 -2.876609 -0.002023 1.226040 22 1 0 0.318542 1.244179 2.350085 23 1 0 0.317941 -1.246512 2.348365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382774 0.000000 3 C 2.401949 2.732790 0.000000 4 C 1.411447 2.401895 1.382758 0.000000 5 C 2.831456 2.300857 3.012620 3.157671 0.000000 6 H 3.464901 2.518229 3.701153 3.975636 1.081407 7 C 3.157393 3.012460 2.301273 2.831560 1.383384 8 H 3.975322 3.701266 2.518042 3.464503 2.212338 9 H 3.385388 3.814575 1.088928 2.134900 3.751393 10 H 2.134914 1.088924 3.814567 3.385360 2.702670 11 C 2.922745 2.559473 1.514626 2.518608 3.201473 12 H 3.844250 3.323790 2.155708 3.387046 3.331844 13 H 3.500891 3.281447 2.129167 3.005894 4.280082 14 C 2.518349 1.514623 2.559463 2.922358 2.845965 15 H 3.387360 2.155814 3.325044 3.844950 2.806655 16 H 3.004285 2.128996 3.280007 3.498642 3.894914 17 O 3.067634 2.931608 3.853867 3.555741 1.392891 18 O 3.555009 3.853232 2.932498 3.067886 2.259489 19 C 3.694332 3.935503 3.936314 3.694915 2.244663 20 H 4.756656 4.848178 4.848891 4.757167 2.863590 21 H 3.741026 4.300172 4.301231 3.741802 3.089205 22 H 2.167312 3.377790 2.145397 1.087080 3.898398 23 H 1.087076 2.145467 3.377774 2.167301 3.427619 6 7 8 9 10 6 H 0.000000 7 C 2.212205 0.000000 8 H 2.692467 1.081396 0.000000 9 H 4.484831 2.703259 2.635432 0.000000 10 H 2.635708 3.751060 4.484942 4.890675 0.000000 11 C 3.450105 2.845482 2.777177 2.218803 3.541333 12 H 3.430879 2.804250 2.338774 2.505222 4.210741 13 H 4.499593 3.894378 3.756137 2.585650 4.224098 14 C 2.777853 3.202588 3.451653 3.541397 2.218855 15 H 2.341110 3.335268 3.435057 4.212263 2.504842 16 H 3.757665 4.280780 4.500975 4.222653 2.586274 17 O 2.109948 2.259565 3.257771 4.540498 3.068635 18 O 3.257605 1.392884 2.109950 3.070133 4.539478 19 C 3.162066 2.244615 3.162054 4.312646 4.311305 20 H 3.563754 2.863503 3.563757 5.128659 5.127427 21 H 4.046440 3.089230 4.046464 4.651306 4.649553 22 H 4.832249 3.427848 4.079129 2.458007 4.268907 23 H 4.079636 3.897739 4.831593 4.268832 2.458124 11 12 13 14 15 11 C 0.000000 12 H 1.098328 0.000000 13 H 1.098722 1.746767 0.000000 14 C 1.557672 2.203827 2.181379 0.000000 15 H 2.203802 2.343557 2.896609 1.098311 0.000000 16 H 2.181354 2.897908 2.279791 1.098726 1.746823 17 O 4.374704 4.642109 5.404998 3.946803 4.025821 18 O 3.946778 4.024220 4.898823 4.375444 4.645106 19 C 4.822103 5.003468 5.825832 4.822471 5.005859 20 H 5.638643 5.651933 6.680555 5.639190 5.654666 21 H 5.375151 5.718410 6.290745 5.375196 5.720258 22 H 3.491982 4.289204 3.867539 4.008899 4.923371 23 H 4.009301 4.922518 4.543349 3.491773 4.289447 16 17 18 19 20 16 H 0.000000 17 O 4.898575 0.000000 18 O 5.404931 2.288105 0.000000 19 C 5.825554 1.420644 1.420426 0.000000 20 H 6.680723 2.075063 2.074856 1.104523 0.000000 21 H 6.289769 2.062582 2.062529 1.093579 1.806995 22 H 4.540791 4.011477 3.223201 3.831491 4.889140 23 H 3.866062 3.222649 4.010045 3.830257 4.888015 21 22 23 21 H 0.000000 22 H 3.609084 0.000000 23 H 3.607425 2.490691 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 0.813333 -0.705522 1.466827 2 6 0 1.102454 -1.366353 0.287092 3 6 0 1.103239 1.366437 0.286869 4 6 0 0.813896 0.705925 1.466710 5 6 0 -0.755690 -0.691475 -0.890102 6 1 0 -0.450454 -1.345743 -1.695213 7 6 0 -0.755831 0.691909 -0.889875 8 1 0 -0.450554 1.346724 -1.694512 9 1 0 0.964702 2.445420 0.238210 10 1 0 0.963282 -2.445255 0.238535 11 6 0 2.082502 0.778520 -0.707861 12 1 0 1.881507 1.170712 -1.713898 13 1 0 3.087672 1.140104 -0.450797 14 6 0 2.083011 -0.779152 -0.706782 15 1 0 1.884198 -1.172844 -1.712649 16 1 0 3.087915 -1.139685 -0.447202 17 8 0 -1.797136 -1.144133 -0.083480 18 8 0 -1.797322 1.143972 -0.082992 19 6 0 -2.587419 -0.000071 0.207733 20 1 0 -3.494823 0.000041 -0.422021 21 1 0 -2.855259 -0.000407 1.268005 22 1 0 0.370869 1.245800 2.299780 23 1 0 0.369649 -1.244891 2.299870 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533831 0.9990525 0.9274354 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 649.1431409165 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= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\ex2endoTSb3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000257 0.000062 0.000087 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=164757679. 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) = -500.490586497 A.U. after 9 cycles NFock= 9 Conv=0.37D-08 -V/T= 2.0093 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 -0.000006829 0.000005516 -0.000004461 2 6 0.000003119 -0.000002761 0.000008056 3 6 0.000000930 0.000001717 -0.000004278 4 6 0.000002033 -0.000004870 0.000002642 5 6 -0.000010235 -0.000007064 0.000004718 6 1 0.000002872 -0.000004345 0.000004720 7 6 -0.000045348 -0.000000702 0.000021099 8 1 -0.000008125 -0.000003107 -0.000002213 9 1 -0.000000749 -0.000000002 0.000000540 10 1 0.000000434 -0.000000491 -0.000000306 11 6 0.000001906 -0.000002501 -0.000002636 12 1 0.000002677 0.000000260 -0.000002464 13 1 0.000000092 -0.000003206 0.000002418 14 6 0.000001776 0.000006594 -0.000001043 15 1 -0.000005325 0.000001984 -0.000001967 16 1 0.000001120 0.000000700 -0.000004241 17 8 -0.000024592 0.000046062 -0.000003665 18 8 0.000056163 0.000051090 -0.000001430 19 6 0.000023230 -0.000080041 -0.000021506 20 1 -0.000003100 -0.000009204 0.000005844 21 1 0.000002136 0.000006237 -0.000001881 22 1 0.000002264 -0.000001220 0.000000459 23 1 0.000003549 -0.000000649 0.000001595 ------------------------------------------------------------------- Cartesian Forces: Max 0.000080041 RMS 0.000016729 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000056174 RMS 0.000007468 Search for a saddle point. Step number 12 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03891 0.00062 0.00184 0.00348 0.00545 Eigenvalues --- 0.01346 0.01444 0.01496 0.01604 0.02304 Eigenvalues --- 0.02409 0.02530 0.02825 0.03212 0.03539 Eigenvalues --- 0.03630 0.04080 0.04362 0.04645 0.05178 Eigenvalues --- 0.05190 0.05473 0.07060 0.07203 0.07503 Eigenvalues --- 0.07508 0.07953 0.08524 0.09167 0.09522 Eigenvalues --- 0.09551 0.10155 0.10658 0.10981 0.11803 Eigenvalues --- 0.11867 0.12653 0.14571 0.18601 0.18964 Eigenvalues --- 0.23128 0.25509 0.25830 0.25894 0.28658 Eigenvalues --- 0.29251 0.29885 0.30411 0.31512 0.31912 Eigenvalues --- 0.31950 0.32756 0.33975 0.35266 0.35274 Eigenvalues --- 0.35974 0.36065 0.37319 0.38793 0.39095 Eigenvalues --- 0.41574 0.41593 0.43840 Eigenvectors required to have negative eigenvalues: R4 R8 D58 D60 D63 1 0.56372 0.55922 0.17558 -0.17466 -0.15516 D67 R13 D3 D33 D46 1 0.15399 -0.12365 -0.11804 0.11715 -0.11207 RFO step: Lambda0=3.348605143D-10 Lambda=-1.05059603D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00058329 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61306 0.00000 0.00000 -0.00002 -0.00002 2.61305 R2 2.66725 0.00000 0.00000 -0.00002 -0.00002 2.66723 R3 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R4 4.34799 0.00000 0.00000 0.00041 0.00041 4.34840 R5 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R6 2.86222 0.00000 0.00000 0.00001 0.00001 2.86224 R7 2.61303 0.00000 0.00000 0.00003 0.00003 2.61306 R8 4.34878 0.00000 0.00000 -0.00051 -0.00051 4.34827 R9 2.05778 0.00000 0.00000 0.00000 0.00000 2.05777 R10 2.86223 0.00000 0.00000 0.00000 0.00000 2.86223 R11 2.05428 0.00000 0.00000 -0.00001 -0.00001 2.05428 R12 2.04356 0.00000 0.00000 -0.00001 -0.00001 2.04355 R13 2.61422 0.00001 0.00000 0.00003 0.00003 2.61425 R14 2.63218 -0.00002 0.00000 -0.00002 -0.00002 2.63217 R15 2.04354 0.00000 0.00000 0.00002 0.00002 2.04356 R16 2.63217 -0.00003 0.00000 -0.00005 -0.00005 2.63212 R17 2.07554 0.00000 0.00000 -0.00001 -0.00001 2.07553 R18 2.07628 0.00000 0.00000 0.00000 0.00000 2.07629 R19 2.94357 -0.00001 0.00000 -0.00002 -0.00002 2.94356 R20 2.07551 0.00000 0.00000 0.00002 0.00002 2.07552 R21 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R22 2.68463 -0.00006 0.00000 -0.00034 -0.00034 2.68429 R23 2.68422 0.00004 0.00000 0.00027 0.00027 2.68449 R24 2.08725 0.00000 0.00000 0.00001 0.00001 2.08726 R25 2.06656 0.00000 0.00000 -0.00002 -0.00002 2.06654 A1 2.06889 0.00000 0.00000 0.00005 0.00005 2.06893 A2 2.09672 0.00000 0.00000 -0.00004 -0.00004 2.09668 A3 2.09023 0.00000 0.00000 0.00001 0.00001 2.09025 A4 1.69862 0.00000 0.00000 -0.00015 -0.00015 1.69847 A5 2.07696 0.00000 0.00000 0.00001 0.00001 2.07697 A6 2.10589 0.00000 0.00000 0.00018 0.00018 2.10606 A7 1.73613 0.00000 0.00000 0.00010 0.00010 1.73623 A8 1.64425 0.00000 0.00000 -0.00031 -0.00031 1.64394 A9 2.02372 0.00000 0.00000 -0.00003 -0.00003 2.02369 A10 1.69839 0.00000 0.00000 0.00008 0.00008 1.69847 A11 2.07696 0.00000 0.00000 -0.00002 -0.00002 2.07693 A12 2.10627 0.00000 0.00000 -0.00018 -0.00018 2.10609 A13 1.73636 0.00000 0.00000 -0.00007 -0.00007 1.73629 A14 1.64356 0.00000 0.00000 0.00037 0.00037 1.64393 A15 2.02364 0.00000 0.00000 0.00004 0.00004 2.02368 A16 2.06898 0.00000 0.00000 -0.00004 -0.00004 2.06894 A17 2.09025 0.00000 0.00000 -0.00001 -0.00001 2.09023 A18 2.09662 0.00000 0.00000 0.00005 0.00005 2.09667 A19 1.54630 0.00000 0.00000 -0.00029 -0.00029 1.54601 A20 1.86849 0.00000 0.00000 -0.00012 -0.00012 1.86837 A21 1.78464 0.00000 0.00000 0.00016 0.00016 1.78480 A22 2.22077 0.00000 0.00000 0.00017 0.00017 2.22094 A23 2.03260 0.00000 0.00000 0.00006 0.00006 2.03267 A24 1.90160 0.00000 0.00000 -0.00008 -0.00008 1.90152 A25 1.86828 0.00000 0.00000 0.00012 0.00012 1.86840 A26 1.54573 0.00000 0.00000 0.00036 0.00036 1.54609 A27 1.78513 -0.00001 0.00000 -0.00035 -0.00035 1.78478 A28 2.22104 0.00000 0.00000 -0.00019 -0.00019 2.22084 A29 1.90152 0.00001 0.00000 0.00004 0.00004 1.90156 A30 2.03263 0.00000 0.00000 0.00005 0.00005 2.03267 A31 1.92265 0.00000 0.00000 0.00008 0.00008 1.92273 A32 1.88608 0.00000 0.00000 -0.00010 -0.00010 1.88598 A33 1.96917 0.00000 0.00000 0.00000 0.00000 1.96917 A34 1.83818 0.00000 0.00000 0.00006 0.00006 1.83824 A35 1.93668 0.00000 0.00000 -0.00001 -0.00001 1.93667 A36 1.90565 0.00000 0.00000 -0.00003 -0.00003 1.90563 A37 1.96918 0.00000 0.00000 0.00001 0.00001 1.96919 A38 1.92282 0.00000 0.00000 -0.00008 -0.00008 1.92274 A39 1.88585 0.00000 0.00000 0.00011 0.00011 1.88596 A40 1.93666 0.00000 0.00000 0.00000 0.00000 1.93666 A41 1.90562 0.00000 0.00000 0.00001 0.00001 1.90562 A42 1.83828 0.00000 0.00000 -0.00003 -0.00003 1.83825 A43 1.84723 0.00000 0.00000 -0.00002 -0.00002 1.84721 A44 1.84739 -0.00003 0.00000 -0.00025 -0.00025 1.84714 A45 1.87259 0.00002 0.00000 -0.00002 -0.00002 1.87257 A46 1.91794 -0.00001 0.00000 0.00000 0.00000 1.91794 A47 1.91213 0.00000 0.00000 0.00013 0.00013 1.91226 A48 1.91792 0.00001 0.00000 0.00004 0.00004 1.91796 A49 1.91232 -0.00001 0.00000 -0.00017 -0.00017 1.91215 A50 1.93006 0.00000 0.00000 0.00001 0.00001 1.93007 D1 -1.15250 0.00000 0.00000 0.00012 0.00012 -1.15238 D2 -2.98733 0.00000 0.00000 0.00009 0.00009 -2.98724 D3 0.58121 0.00000 0.00000 -0.00030 -0.00030 0.58091 D4 1.73946 0.00000 0.00000 0.00023 0.00023 1.73969 D5 -0.09536 0.00000 0.00000 0.00020 0.00020 -0.09516 D6 -2.81001 0.00000 0.00000 -0.00019 -0.00019 -2.81020 D7 0.00024 0.00000 0.00000 -0.00015 -0.00015 0.00009 D8 2.89319 0.00000 0.00000 -0.00016 -0.00016 2.89303 D9 -2.89267 0.00000 0.00000 -0.00025 -0.00025 -2.89293 D10 0.00027 0.00000 0.00000 -0.00026 -0.00026 0.00001 D11 -3.04031 0.00000 0.00000 0.00039 0.00039 -3.03992 D12 0.99607 0.00000 0.00000 0.00034 0.00034 0.99641 D13 -1.00189 0.00000 0.00000 0.00040 0.00040 -1.00149 D14 -0.92615 0.00000 0.00000 0.00038 0.00038 -0.92577 D15 3.11023 0.00000 0.00000 0.00033 0.00033 3.11056 D16 1.11227 0.00000 0.00000 0.00039 0.00039 1.11266 D17 1.11941 0.00000 0.00000 0.00030 0.00030 1.11970 D18 -1.12739 0.00000 0.00000 0.00024 0.00024 -1.12715 D19 -3.12536 0.00000 0.00000 0.00031 0.00031 -3.12505 D20 -0.55177 0.00000 0.00000 0.00121 0.00121 -0.55056 D21 -2.72679 0.00000 0.00000 0.00127 0.00127 -2.72551 D22 1.55671 0.00000 0.00000 0.00130 0.00130 1.55800 D23 1.21243 0.00000 0.00000 0.00088 0.00088 1.21331 D24 -0.96258 0.00000 0.00000 0.00094 0.00094 -0.96164 D25 -2.96227 0.00000 0.00000 0.00096 0.00096 -2.96131 D26 3.00438 0.00000 0.00000 0.00082 0.00082 3.00520 D27 0.82937 0.00000 0.00000 0.00088 0.00088 0.83025 D28 -1.17033 0.00000 0.00000 0.00091 0.00091 -1.16942 D29 1.15217 0.00000 0.00000 0.00016 0.00016 1.15233 D30 -1.73984 0.00000 0.00000 0.00018 0.00018 -1.73967 D31 2.98712 0.00000 0.00000 0.00012 0.00012 2.98724 D32 0.09511 0.00000 0.00000 0.00014 0.00014 0.09525 D33 -0.58068 0.00000 0.00000 -0.00029 -0.00029 -0.58097 D34 2.81049 0.00000 0.00000 -0.00027 -0.00027 2.81022 D35 -0.99693 0.00000 0.00000 0.00031 0.00031 -0.99662 D36 3.03943 0.00000 0.00000 0.00036 0.00036 3.03978 D37 1.00107 0.00001 0.00000 0.00026 0.00026 1.00133 D38 -3.11108 0.00000 0.00000 0.00033 0.00033 -3.11075 D39 0.92528 0.00000 0.00000 0.00038 0.00038 0.92565 D40 -1.11308 0.00001 0.00000 0.00027 0.00027 -1.11281 D41 1.12675 0.00000 0.00000 0.00022 0.00022 1.12696 D42 -1.12008 0.00000 0.00000 0.00026 0.00026 -1.11982 D43 3.12475 0.00000 0.00000 0.00016 0.00016 3.12491 D44 2.72405 0.00000 0.00000 0.00124 0.00124 2.72529 D45 -1.55952 0.00000 0.00000 0.00130 0.00130 -1.55822 D46 0.54915 0.00000 0.00000 0.00120 0.00120 0.55035 D47 0.96046 0.00000 0.00000 0.00095 0.00095 0.96141 D48 2.96007 0.00000 0.00000 0.00101 0.00101 2.96109 D49 -1.21444 0.00000 0.00000 0.00091 0.00091 -1.21353 D50 -0.83137 0.00000 0.00000 0.00083 0.00083 -0.83054 D51 1.16825 0.00000 0.00000 0.00089 0.00089 1.16913 D52 -3.00626 0.00000 0.00000 0.00079 0.00079 -3.00548 D53 0.00052 0.00000 0.00000 -0.00039 -0.00039 0.00012 D54 1.77292 0.00000 0.00000 0.00010 0.00010 1.77302 D55 -1.91770 0.00001 0.00000 -0.00007 -0.00007 -1.91777 D56 -1.77270 0.00000 0.00000 0.00001 0.00001 -1.77268 D57 -0.00030 0.00000 0.00000 0.00051 0.00051 0.00021 D58 2.59227 0.00001 0.00000 0.00033 0.00033 2.59261 D59 1.91830 0.00000 0.00000 -0.00030 -0.00030 1.91800 D60 -2.59248 0.00000 0.00000 0.00019 0.00019 -2.59229 D61 0.00009 0.00001 0.00000 0.00002 0.00002 0.00011 D62 2.16030 0.00000 0.00000 0.00046 0.00046 2.16076 D63 -2.47192 0.00000 0.00000 0.00023 0.00023 -2.47169 D64 0.18677 0.00000 0.00000 0.00055 0.00055 0.18732 D65 -2.16044 0.00000 0.00000 -0.00052 -0.00052 -2.16096 D66 -0.18695 0.00000 0.00000 -0.00053 -0.00053 -0.18748 D67 2.47217 0.00000 0.00000 -0.00076 -0.00076 2.47141 D68 0.00170 0.00000 0.00000 -0.00154 -0.00154 0.00016 D69 2.16912 0.00000 0.00000 -0.00164 -0.00164 2.16748 D70 -2.09547 0.00000 0.00000 -0.00168 -0.00168 -2.09716 D71 -2.16551 0.00000 0.00000 -0.00164 -0.00164 -2.16715 D72 0.00191 0.00000 0.00000 -0.00174 -0.00174 0.00017 D73 2.02050 0.00000 0.00000 -0.00178 -0.00178 2.01872 D74 2.09917 0.00000 0.00000 -0.00169 -0.00169 2.09749 D75 -2.01659 0.00000 0.00000 -0.00179 -0.00179 -2.01837 D76 0.00200 0.00000 0.00000 -0.00183 -0.00183 0.00018 D77 -0.30090 0.00000 0.00000 -0.00089 -0.00089 -0.30178 D78 1.78374 0.00001 0.00000 -0.00084 -0.00084 1.78290 D79 -2.37558 0.00000 0.00000 -0.00075 -0.00075 -2.37633 D80 0.30097 0.00001 0.00000 0.00087 0.00087 0.30184 D81 -1.78368 0.00000 0.00000 0.00085 0.00085 -1.78283 D82 2.37553 0.00001 0.00000 0.00093 0.00093 2.37646 Item Value Threshold Converged? Maximum Force 0.000056 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.002977 0.001800 NO RMS Displacement 0.000583 0.001200 YES Predicted change in Energy=-5.236346D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.785340 -0.706412 1.528746 2 6 0 1.108118 -1.366377 0.357294 3 6 0 1.107589 1.366415 0.358794 4 6 0 0.785121 0.705026 1.529538 5 6 0 -0.716453 -0.691316 -0.871595 6 1 0 -0.388309 -1.345302 -1.667869 7 6 0 -0.716761 0.692085 -0.870697 8 1 0 -0.389048 1.347169 -1.666252 9 1 0 0.970008 2.445369 0.306910 10 1 0 0.970886 -2.445313 0.304145 11 6 0 2.115411 0.779585 -0.607653 12 1 0 1.943963 1.172975 -1.618672 13 1 0 3.112647 1.140739 -0.320805 14 6 0 2.115795 -0.778078 -0.608415 15 1 0 1.944716 -1.170558 -1.619849 16 1 0 3.113160 -1.139018 -0.321745 17 8 0 -1.780244 -1.144370 -0.094929 18 8 0 -1.780637 1.143693 -0.093348 19 6 0 -2.578776 -0.000726 0.173671 20 1 0 -3.467465 -0.000453 -0.482239 21 1 0 -2.877360 -0.001450 1.225687 22 1 0 0.318243 1.244108 2.349995 23 1 0 0.318625 -1.246573 2.348589 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382765 0.000000 3 C 2.401925 2.732792 0.000000 4 C 1.411438 2.401914 1.382773 0.000000 5 C 2.831475 2.301073 3.012514 3.157520 0.000000 6 H 3.464676 2.518139 3.701146 3.975449 1.081402 7 C 3.157440 3.012542 2.301004 2.831421 1.383401 8 H 3.975475 3.701294 2.518155 3.464693 2.212259 9 H 3.385367 3.814580 1.088927 2.134900 3.751242 10 H 2.134913 1.088926 3.814570 3.385370 2.702959 11 C 2.922581 2.559476 1.514628 2.518495 3.201979 12 H 3.844573 3.324363 2.155763 3.387199 3.333394 13 H 3.499881 3.280791 2.129095 3.005161 4.280398 14 C 2.518473 1.514630 2.559457 2.922521 2.845773 15 H 3.387216 2.155768 3.324461 3.844621 2.805598 16 H 3.005031 2.129080 3.280647 3.499645 3.894703 17 O 3.067629 2.931966 3.853503 3.555313 1.392882 18 O 3.555041 3.853367 2.931874 3.067459 2.259516 19 C 3.694793 3.935976 3.936068 3.694897 2.244491 20 H 4.756973 4.848353 4.848379 4.757041 2.863033 21 H 3.742217 4.301298 4.301438 3.742352 3.089340 22 H 2.167293 3.377779 2.145438 1.087076 3.898090 23 H 1.087078 2.145439 3.377788 2.167302 3.427723 6 7 8 9 10 6 H 0.000000 7 C 2.212309 0.000000 8 H 2.692471 1.081406 0.000000 9 H 4.484860 2.702953 2.635612 0.000000 10 H 2.635579 3.751223 4.484953 4.890683 0.000000 11 C 3.450771 2.845707 2.777607 2.218831 3.541367 12 H 3.432729 2.805383 2.339989 2.505083 4.211427 13 H 4.500186 3.894616 3.756955 2.585921 4.223444 14 C 2.777539 3.202115 3.451077 3.541364 2.218842 15 H 2.340052 3.333785 3.433301 4.211577 2.505014 16 H 3.756979 4.280489 4.500477 4.223286 2.586017 17 O 2.109976 2.259509 3.257644 4.539999 3.069271 18 O 3.257728 1.392858 2.109965 3.069302 4.539807 19 C 3.161851 2.244503 3.161811 4.312193 4.311975 20 H 3.563081 2.863020 3.562951 5.127960 5.127836 21 H 4.046477 3.089337 4.046452 4.651163 4.650882 22 H 4.831924 3.427655 4.079353 2.458052 4.268873 23 H 4.079392 3.897976 4.831899 4.268863 2.458084 11 12 13 14 15 11 C 0.000000 12 H 1.098321 0.000000 13 H 1.098724 1.746803 0.000000 14 C 1.557663 2.203804 2.181351 0.000000 15 H 2.203800 2.343533 2.897184 1.098320 0.000000 16 H 2.181349 2.897301 2.279758 1.098725 1.746806 17 O 4.374999 4.643447 5.404917 3.946766 4.025095 18 O 3.946680 4.024937 4.898569 4.375006 4.643729 19 C 4.822318 5.004521 5.825783 4.822337 5.004718 20 H 5.638502 5.652607 6.680289 5.638565 5.652876 21 H 5.375771 5.719686 6.290979 5.375749 5.719816 22 H 3.491887 4.289329 3.866853 4.009067 4.922975 23 H 4.009130 4.922915 4.542189 3.491874 4.289341 16 17 18 19 20 16 H 0.000000 17 O 4.898661 0.000000 18 O 5.404830 2.288064 0.000000 19 C 5.825743 1.420465 1.420570 0.000000 20 H 6.680324 2.074915 2.075017 1.104530 0.000000 21 H 6.290861 2.062512 2.062524 1.093567 1.806996 22 H 4.541921 4.010751 3.222624 3.831282 4.888974 23 H 3.866740 3.222806 4.010402 3.831101 4.888853 21 22 23 21 H 0.000000 22 H 3.609344 0.000000 23 H 3.609094 2.490682 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 0.813581 -0.705592 1.466805 2 6 0 1.102810 -1.366388 0.287087 3 6 0 1.102889 1.366405 0.286816 4 6 0 0.813677 0.705846 1.466681 5 6 0 -0.755799 -0.691710 -0.889909 6 1 0 -0.450546 -1.346285 -1.694758 7 6 0 -0.755795 0.691691 -0.889906 8 1 0 -0.450682 1.346186 -1.694879 9 1 0 0.964114 2.445356 0.238157 10 1 0 0.963900 -2.445327 0.238562 11 6 0 2.082726 0.778722 -0.707491 12 1 0 1.882704 1.171497 -1.713487 13 1 0 3.087783 1.139838 -0.449327 14 6 0 2.082765 -0.778940 -0.707246 15 1 0 1.882938 -1.172036 -1.713154 16 1 0 3.087798 -1.139920 -0.448792 17 8 0 -1.797188 -1.144022 -0.083037 18 8 0 -1.797063 1.144042 -0.082940 19 6 0 -2.587530 -0.000025 0.207394 20 1 0 -3.494496 0.000025 -0.423002 21 1 0 -2.856104 -0.000001 1.267468 22 1 0 0.370409 1.245565 2.299719 23 1 0 0.370236 -1.245117 2.299929 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534502 0.9990702 0.9274409 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 649.1484655018 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= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\ex2endoTSb3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000014 0.000000 -0.000011 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=164757679. 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) = -500.490586531 A.U. after 7 cycles NFock= 7 Conv=0.76D-08 -V/T= 2.0093 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 0.000002671 0.000001326 0.000001159 2 6 -0.000000661 0.000000411 -0.000002872 3 6 0.000002765 0.000000039 0.000004121 4 6 -0.000000499 -0.000000493 -0.000001897 5 6 -0.000011121 0.000003995 0.000009073 6 1 -0.000005128 0.000001163 -0.000001425 7 6 0.000003684 -0.000000894 -0.000003380 8 1 0.000002287 0.000002400 0.000003139 9 1 -0.000000818 -0.000000136 -0.000001759 10 1 0.000001134 -0.000000116 0.000000762 11 6 -0.000000409 -0.000001823 -0.000001213 12 1 -0.000000800 0.000000136 -0.000000908 13 1 -0.000000060 -0.000000323 -0.000001334 14 6 0.000000184 -0.000000498 -0.000001136 15 1 -0.000000814 0.000000067 -0.000001186 16 1 -0.000000211 -0.000000019 -0.000001854 17 8 0.000019969 -0.000024349 -0.000002680 18 8 -0.000021393 -0.000019558 -0.000002120 19 6 0.000005518 0.000036395 0.000001711 20 1 -0.000000607 0.000004416 0.000002525 21 1 0.000001342 -0.000003217 0.000001214 22 1 0.000001567 0.000000491 0.000000264 23 1 0.000001401 0.000000587 -0.000000205 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036395 RMS 0.000007237 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000023324 RMS 0.000002928 Search for a saddle point. Step number 13 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03887 0.00008 0.00210 0.00352 0.00547 Eigenvalues --- 0.01346 0.01444 0.01497 0.01604 0.02305 Eigenvalues --- 0.02419 0.02533 0.02818 0.03211 0.03537 Eigenvalues --- 0.03631 0.04080 0.04362 0.04646 0.05171 Eigenvalues --- 0.05191 0.05472 0.06979 0.07203 0.07494 Eigenvalues --- 0.07506 0.07956 0.08524 0.09158 0.09536 Eigenvalues --- 0.09568 0.10176 0.10658 0.10985 0.11804 Eigenvalues --- 0.11868 0.12654 0.14571 0.18602 0.18955 Eigenvalues --- 0.23133 0.25508 0.25850 0.25894 0.28658 Eigenvalues --- 0.29253 0.29885 0.30411 0.31512 0.31913 Eigenvalues --- 0.31946 0.32762 0.33980 0.35266 0.35274 Eigenvalues --- 0.35974 0.36065 0.37336 0.38793 0.39098 Eigenvalues --- 0.41573 0.41598 0.43840 Eigenvectors required to have negative eigenvalues: R4 R8 D58 D60 D63 1 0.56459 0.55819 0.17598 -0.17451 -0.15475 D67 R13 D3 D33 D20 1 0.15300 -0.12350 -0.11851 0.11675 0.11262 RFO step: Lambda0=8.363074469D-11 Lambda=-4.98525600D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00178731 RMS(Int)= 0.00000189 Iteration 2 RMS(Cart)= 0.00000239 RMS(Int)= 0.00000052 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000052 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61305 0.00000 0.00000 0.00000 0.00000 2.61305 R2 2.66723 0.00000 0.00000 -0.00001 -0.00001 2.66722 R3 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R4 4.34840 0.00000 0.00000 0.00097 0.00097 4.34936 R5 2.05777 0.00000 0.00000 0.00001 0.00001 2.05778 R6 2.86224 0.00000 0.00000 -0.00002 -0.00002 2.86222 R7 2.61306 0.00000 0.00000 0.00001 0.00001 2.61308 R8 4.34827 0.00000 0.00000 -0.00100 -0.00100 4.34726 R9 2.05777 0.00000 0.00000 -0.00001 -0.00001 2.05776 R10 2.86223 0.00000 0.00000 0.00003 0.00003 2.86226 R11 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R12 2.04355 0.00000 0.00000 -0.00001 -0.00001 2.04355 R13 2.61425 0.00000 0.00000 0.00000 0.00000 2.61425 R14 2.63217 -0.00001 0.00000 -0.00019 -0.00019 2.63198 R15 2.04356 0.00000 0.00000 0.00000 0.00000 2.04356 R16 2.63212 0.00000 0.00000 0.00024 0.00024 2.63236 R17 2.07553 0.00000 0.00000 -0.00004 -0.00004 2.07548 R18 2.07629 0.00000 0.00000 0.00001 0.00001 2.07629 R19 2.94356 0.00000 0.00000 -0.00001 -0.00001 2.94354 R20 2.07552 0.00000 0.00000 0.00004 0.00004 2.07556 R21 2.07629 0.00000 0.00000 -0.00001 -0.00001 2.07628 R22 2.68429 0.00002 0.00000 0.00053 0.00053 2.68482 R23 2.68449 -0.00002 0.00000 -0.00051 -0.00051 2.68398 R24 2.08726 0.00000 0.00000 0.00000 0.00000 2.08726 R25 2.06654 0.00000 0.00000 0.00001 0.00001 2.06655 A1 2.06893 0.00000 0.00000 0.00012 0.00012 2.06906 A2 2.09668 0.00000 0.00000 -0.00014 -0.00014 2.09655 A3 2.09025 0.00000 0.00000 -0.00004 -0.00004 2.09021 A4 1.69847 0.00000 0.00000 -0.00037 -0.00037 1.69810 A5 2.07697 0.00000 0.00000 -0.00008 -0.00008 2.07689 A6 2.10606 0.00000 0.00000 0.00047 0.00047 2.10653 A7 1.73623 0.00000 0.00000 0.00040 0.00040 1.73664 A8 1.64394 0.00000 0.00000 -0.00071 -0.00071 1.64323 A9 2.02369 0.00000 0.00000 -0.00010 -0.00010 2.02359 A10 1.69847 0.00000 0.00000 0.00042 0.00042 1.69889 A11 2.07693 0.00000 0.00000 0.00008 0.00008 2.07701 A12 2.10609 0.00000 0.00000 -0.00049 -0.00049 2.10560 A13 1.73629 0.00000 0.00000 -0.00040 -0.00040 1.73590 A14 1.64393 0.00000 0.00000 0.00070 0.00070 1.64463 A15 2.02368 0.00000 0.00000 0.00010 0.00010 2.02378 A16 2.06894 0.00000 0.00000 -0.00012 -0.00013 2.06881 A17 2.09023 0.00000 0.00000 0.00004 0.00004 2.09027 A18 2.09667 0.00000 0.00000 0.00013 0.00013 2.09680 A19 1.54601 0.00000 0.00000 -0.00052 -0.00052 1.54549 A20 1.86837 0.00000 0.00000 -0.00026 -0.00026 1.86811 A21 1.78480 0.00000 0.00000 0.00053 0.00053 1.78533 A22 2.22094 0.00000 0.00000 0.00000 0.00000 2.22095 A23 2.03267 0.00000 0.00000 0.00008 0.00008 2.03275 A24 1.90152 0.00000 0.00000 0.00009 0.00009 1.90162 A25 1.86840 0.00000 0.00000 0.00026 0.00026 1.86866 A26 1.54609 0.00000 0.00000 0.00052 0.00052 1.54661 A27 1.78478 0.00000 0.00000 -0.00040 -0.00040 1.78439 A28 2.22084 0.00000 0.00000 0.00002 0.00002 2.22086 A29 1.90156 0.00000 0.00000 -0.00008 -0.00008 1.90147 A30 2.03267 0.00000 0.00000 -0.00018 -0.00018 2.03250 A31 1.92273 0.00000 0.00000 0.00017 0.00017 1.92291 A32 1.88598 0.00000 0.00000 -0.00029 -0.00029 1.88569 A33 1.96917 0.00000 0.00000 0.00006 0.00006 1.96923 A34 1.83824 0.00000 0.00000 0.00013 0.00013 1.83837 A35 1.93667 0.00000 0.00000 -0.00004 -0.00004 1.93663 A36 1.90563 0.00000 0.00000 -0.00004 -0.00004 1.90558 A37 1.96919 0.00000 0.00000 -0.00006 -0.00007 1.96912 A38 1.92274 0.00000 0.00000 -0.00016 -0.00016 1.92258 A39 1.88596 0.00000 0.00000 0.00028 0.00028 1.88624 A40 1.93666 0.00000 0.00000 0.00004 0.00004 1.93671 A41 1.90562 0.00000 0.00000 0.00002 0.00002 1.90565 A42 1.83825 0.00000 0.00000 -0.00012 -0.00012 1.83813 A43 1.84721 -0.00001 0.00000 -0.00012 -0.00012 1.84709 A44 1.84714 0.00000 0.00000 0.00021 0.00021 1.84735 A45 1.87257 0.00000 0.00000 0.00001 0.00001 1.87259 A46 1.91794 0.00000 0.00000 -0.00002 -0.00002 1.91793 A47 1.91226 0.00000 0.00000 -0.00029 -0.00029 1.91197 A48 1.91796 0.00000 0.00000 -0.00005 -0.00005 1.91791 A49 1.91215 0.00000 0.00000 0.00034 0.00034 1.91249 A50 1.93007 0.00000 0.00000 0.00000 0.00000 1.93007 D1 -1.15238 0.00000 0.00000 0.00054 0.00054 -1.15184 D2 -2.98724 0.00000 0.00000 0.00032 0.00032 -2.98692 D3 0.58091 0.00000 0.00000 -0.00042 -0.00042 0.58049 D4 1.73969 0.00000 0.00000 0.00031 0.00031 1.74000 D5 -0.09516 0.00000 0.00000 0.00008 0.00008 -0.09508 D6 -2.81020 0.00000 0.00000 -0.00066 -0.00066 -2.81086 D7 0.00009 0.00000 0.00000 -0.00095 -0.00095 -0.00086 D8 2.89303 0.00000 0.00000 -0.00076 -0.00076 2.89227 D9 -2.89293 0.00000 0.00000 -0.00071 -0.00071 -2.89363 D10 0.00001 0.00000 0.00000 -0.00051 -0.00051 -0.00050 D11 -3.03992 0.00000 0.00000 0.00161 0.00161 -3.03831 D12 0.99641 0.00000 0.00000 0.00186 0.00186 0.99827 D13 -1.00149 0.00000 0.00000 0.00162 0.00162 -0.99987 D14 -0.92577 0.00000 0.00000 0.00153 0.00153 -0.92424 D15 3.11056 0.00000 0.00000 0.00178 0.00178 3.11234 D16 1.11266 0.00000 0.00000 0.00154 0.00154 1.11420 D17 1.11970 0.00000 0.00000 0.00133 0.00133 1.12103 D18 -1.12715 0.00000 0.00000 0.00158 0.00158 -1.12557 D19 -3.12505 0.00000 0.00000 0.00134 0.00134 -3.12371 D20 -0.55056 0.00000 0.00000 0.00335 0.00335 -0.54721 D21 -2.72551 0.00000 0.00000 0.00346 0.00346 -2.72205 D22 1.55800 0.00000 0.00000 0.00353 0.00353 1.56153 D23 1.21331 0.00000 0.00000 0.00256 0.00255 1.21587 D24 -0.96164 0.00000 0.00000 0.00267 0.00267 -0.95897 D25 -2.96131 0.00000 0.00000 0.00274 0.00274 -2.95857 D26 3.00520 0.00000 0.00000 0.00263 0.00263 3.00783 D27 0.83025 0.00000 0.00000 0.00274 0.00274 0.83299 D28 -1.16942 0.00000 0.00000 0.00281 0.00281 -1.16661 D29 1.15233 0.00000 0.00000 0.00051 0.00051 1.15284 D30 -1.73967 0.00000 0.00000 0.00033 0.00033 -1.73934 D31 2.98724 0.00000 0.00000 0.00032 0.00032 2.98757 D32 0.09525 0.00000 0.00000 0.00014 0.00014 0.09539 D33 -0.58097 0.00000 0.00000 -0.00047 -0.00047 -0.58143 D34 2.81022 0.00000 0.00000 -0.00065 -0.00065 2.80957 D35 -0.99662 0.00000 0.00000 0.00188 0.00188 -0.99474 D36 3.03978 0.00000 0.00000 0.00161 0.00161 3.04140 D37 1.00133 0.00000 0.00000 0.00171 0.00171 1.00303 D38 -3.11075 0.00000 0.00000 0.00178 0.00178 -3.10897 D39 0.92565 0.00000 0.00000 0.00151 0.00151 0.92717 D40 -1.11281 0.00000 0.00000 0.00161 0.00161 -1.11120 D41 1.12696 0.00000 0.00000 0.00158 0.00158 1.12854 D42 -1.11982 0.00000 0.00000 0.00132 0.00132 -1.11850 D43 3.12491 0.00000 0.00000 0.00141 0.00141 3.12632 D44 2.72529 0.00000 0.00000 0.00351 0.00351 2.72880 D45 -1.55822 0.00000 0.00000 0.00360 0.00360 -1.55462 D46 0.55035 0.00000 0.00000 0.00339 0.00339 0.55374 D47 0.96141 0.00000 0.00000 0.00268 0.00268 0.96409 D48 2.96109 0.00000 0.00000 0.00276 0.00276 2.96385 D49 -1.21353 0.00000 0.00000 0.00255 0.00255 -1.21097 D50 -0.83054 0.00000 0.00000 0.00275 0.00275 -0.82779 D51 1.16913 0.00000 0.00000 0.00283 0.00283 1.17197 D52 -3.00548 0.00000 0.00000 0.00262 0.00262 -3.00286 D53 0.00012 0.00000 0.00000 -0.00218 -0.00218 -0.00206 D54 1.77302 0.00000 0.00000 -0.00127 -0.00127 1.77175 D55 -1.91777 0.00000 0.00000 -0.00181 -0.00181 -1.91958 D56 -1.77268 0.00000 0.00000 -0.00127 -0.00127 -1.77396 D57 0.00021 0.00000 0.00000 -0.00036 -0.00036 -0.00015 D58 2.59261 0.00000 0.00000 -0.00090 -0.00090 2.59170 D59 1.91800 0.00000 0.00000 -0.00166 -0.00166 1.91635 D60 -2.59229 0.00000 0.00000 -0.00074 -0.00074 -2.59303 D61 0.00011 0.00000 0.00000 -0.00129 -0.00129 -0.00118 D62 2.16076 0.00000 0.00000 0.00077 0.00076 2.16152 D63 -2.47169 0.00000 0.00000 0.00046 0.00046 -2.47123 D64 0.18732 0.00000 0.00000 0.00077 0.00077 0.18809 D65 -2.16096 0.00000 0.00000 0.00109 0.00110 -2.15986 D66 -0.18748 0.00000 0.00000 0.00117 0.00117 -0.18631 D67 2.47141 0.00000 0.00000 0.00075 0.00075 2.47216 D68 0.00016 0.00000 0.00000 -0.00445 -0.00445 -0.00430 D69 2.16748 0.00000 0.00000 -0.00468 -0.00468 2.16280 D70 -2.09716 0.00000 0.00000 -0.00479 -0.00479 -2.10194 D71 -2.16715 0.00000 0.00000 -0.00470 -0.00470 -2.17185 D72 0.00017 0.00000 0.00000 -0.00493 -0.00493 -0.00475 D73 2.01872 0.00000 0.00000 -0.00503 -0.00503 2.01369 D74 2.09749 0.00000 0.00000 -0.00481 -0.00481 2.09268 D75 -2.01837 0.00000 0.00000 -0.00504 -0.00504 -2.02341 D76 0.00018 0.00000 0.00000 -0.00514 -0.00514 -0.00497 D77 -0.30178 0.00000 0.00000 -0.00005 -0.00005 -0.30183 D78 1.78290 0.00000 0.00000 -0.00011 -0.00011 1.78278 D79 -2.37633 0.00000 0.00000 -0.00031 -0.00031 -2.37664 D80 0.30184 0.00000 0.00000 -0.00069 -0.00069 0.30115 D81 -1.78283 0.00000 0.00000 -0.00065 -0.00065 -1.78348 D82 2.37646 0.00000 0.00000 -0.00084 -0.00084 2.37562 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.008309 0.001800 NO RMS Displacement 0.001787 0.001200 NO Predicted change in Energy=-2.486944D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.786204 -0.706649 1.528844 2 6 0 1.109211 -1.366525 0.357405 3 6 0 1.106465 1.366261 0.358675 4 6 0 0.784240 0.704782 1.529443 5 6 0 -0.716831 -0.692380 -0.870761 6 1 0 -0.389191 -1.347566 -1.666253 7 6 0 -0.716338 0.691019 -0.871615 8 1 0 -0.388092 1.344918 -1.667928 9 1 0 0.967930 2.445072 0.306470 10 1 0 0.972943 -2.445603 0.304574 11 6 0 2.115998 0.780097 -0.606417 12 1 0 1.947363 1.175153 -1.617235 13 1 0 3.112774 1.140006 -0.316408 14 6 0 2.115213 -0.777555 -0.609625 15 1 0 1.941375 -1.168371 -1.621256 16 1 0 3.113022 -1.139713 -0.326064 17 8 0 -1.780351 -1.143924 -0.093025 18 8 0 -1.780658 1.144159 -0.095538 19 6 0 -2.578775 0.000581 0.173710 20 1 0 -3.467577 -0.000172 -0.482044 21 1 0 -2.877179 0.001434 1.225781 22 1 0 0.316482 1.243434 2.349683 23 1 0 0.320341 -1.247240 2.348887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382765 0.000000 3 C 2.401837 2.732787 0.000000 4 C 1.411432 2.401997 1.382781 0.000000 5 C 2.831505 2.301584 3.012296 3.156938 0.000000 6 H 3.464242 2.518087 3.701645 3.975116 1.081398 7 C 3.158055 3.012740 2.300473 2.831431 1.383400 8 H 3.975833 3.700785 2.518188 3.465157 2.212268 9 H 3.385346 3.814554 1.088922 2.134951 3.750720 10 H 2.134870 1.088931 3.814586 3.385386 2.703800 11 C 2.922004 2.559405 1.514644 2.518164 3.203589 12 H 3.845424 3.325933 2.155888 3.387578 3.338088 13 H 3.496859 3.278869 2.128897 3.003108 4.281451 14 C 2.518798 1.514619 2.559517 2.923085 2.845333 15 H 3.386848 2.155658 3.322884 3.843770 2.802832 16 H 3.007043 2.129279 3.282536 3.502612 3.894171 17 O 3.067388 2.932918 3.852112 3.553483 1.392782 18 O 3.557090 3.854871 2.931062 3.067950 2.259552 19 C 3.695896 3.937508 3.934500 3.693749 2.244539 20 H 4.757880 4.849596 4.847248 4.756152 2.863015 21 H 3.743475 4.303103 4.299308 3.740708 3.089332 22 H 2.167311 3.377791 2.145524 1.087077 3.896969 23 H 1.087077 2.145354 3.377769 2.167275 3.427787 6 7 8 9 10 6 H 0.000000 7 C 2.212307 0.000000 8 H 2.692485 1.081408 0.000000 9 H 4.485256 2.702100 2.635788 0.000000 10 H 2.635385 3.751731 4.484555 4.890678 0.000000 11 C 3.453429 2.846118 2.777821 2.218911 3.541415 12 H 3.438895 2.808137 2.342165 2.504521 4.213398 13 H 4.502650 3.895117 3.758278 2.586799 4.221504 14 C 2.777304 3.200473 3.448396 3.541302 2.218767 15 H 2.337879 3.329073 3.427130 4.209596 2.505595 16 H 3.755636 4.279392 4.497976 4.225187 2.585148 17 O 2.109939 2.259500 3.257766 4.538010 3.071332 18 O 3.257609 1.392986 2.109966 3.067364 4.541894 19 C 3.161842 2.244568 3.161956 4.309556 4.314585 20 H 3.562903 2.863359 3.563540 5.125884 5.130020 21 H 4.046448 3.089310 4.046487 4.647727 4.654036 22 H 4.831044 3.427629 4.080185 2.458259 4.268771 23 H 4.078584 3.899126 4.832801 4.268959 2.457880 11 12 13 14 15 11 C 0.000000 12 H 1.098299 0.000000 13 H 1.098728 1.746875 0.000000 14 C 1.557655 2.203752 2.181317 0.000000 15 H 2.203842 2.343536 2.898864 1.098341 0.000000 16 H 2.181358 2.895599 2.279740 1.098720 1.746740 17 O 4.375724 4.647277 5.404527 3.946711 4.023349 18 O 3.946830 4.026743 4.898416 4.374367 4.639951 19 C 4.822565 5.007297 5.825138 4.822099 5.002011 20 H 5.639202 5.656113 6.680453 5.638098 5.649713 21 H 5.375415 5.721587 6.289215 5.375828 5.717738 22 H 3.491628 4.289624 3.864969 4.009655 4.921934 23 H 4.008529 4.923953 4.538769 3.492129 4.289056 16 17 18 19 20 16 H 0.000000 17 O 4.898920 0.000000 18 O 5.405304 2.288084 0.000000 19 C 5.826371 1.420746 1.420301 0.000000 20 H 6.680356 2.075146 2.074746 1.104528 0.000000 21 H 6.292292 2.062553 2.062538 1.093571 1.806996 22 H 4.545288 4.007867 3.222880 3.829105 4.887159 23 H 3.868590 3.222811 4.013502 3.833187 4.890569 21 22 23 21 H 0.000000 22 H 3.606271 0.000000 23 H 3.611743 2.490677 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 0.814697 -0.707550 1.465963 2 6 0 1.104327 -1.366626 0.285382 3 6 0 1.101376 1.366158 0.288520 4 6 0 0.812626 0.703880 1.467542 5 6 0 -0.755954 -0.691877 -0.889929 6 1 0 -0.451006 -1.346508 -1.694844 7 6 0 -0.755608 0.691523 -0.889891 8 1 0 -0.450193 1.345977 -1.694785 9 1 0 0.961317 2.444988 0.240982 10 1 0 0.966707 -2.445685 0.235740 11 6 0 2.083114 0.780731 -0.705268 12 1 0 1.885773 1.176429 -1.710624 13 1 0 3.087700 1.140558 -0.443479 14 6 0 2.082377 -0.776918 -0.709472 15 1 0 1.879882 -1.167093 -1.716008 16 1 0 3.087876 -1.139154 -0.454632 17 8 0 -1.796893 -1.144041 -0.082566 18 8 0 -1.797474 1.144042 -0.083571 19 6 0 -2.587512 0.000204 0.207511 20 1 0 -3.494598 -0.000218 -0.422709 21 1 0 -2.855884 0.000338 1.267640 22 1 0 0.368329 1.241947 2.301102 23 1 0 0.372385 -1.248726 2.298565 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534317 0.9990536 0.9274303 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 649.1453937878 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= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\ex2endoTSb3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000544 -0.000003 -0.000149 Ang= -0.06 deg. Keep R1 ints in memory in canonical form, NReq=164757679. 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) = -500.490586359 A.U. after 8 cycles NFock= 8 Conv=0.37D-08 -V/T= 2.0093 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 -0.000002296 -0.000002565 -0.000002557 2 6 0.000000147 0.000001069 0.000003727 3 6 -0.000000226 -0.000001672 -0.000006548 4 6 -0.000000051 -0.000000987 0.000000791 5 6 0.000010584 -0.000010036 -0.000005168 6 1 0.000007976 -0.000003982 0.000004769 7 6 -0.000039196 -0.000001357 0.000024384 8 1 -0.000009152 -0.000005576 -0.000004447 9 1 0.000002835 0.000000417 0.000002545 10 1 -0.000003021 0.000000271 -0.000003558 11 6 0.000000942 0.000003920 0.000001554 12 1 -0.000006931 -0.000001968 -0.000001380 13 1 0.000000396 0.000003279 -0.000008814 14 6 -0.000000928 -0.000000145 -0.000001183 15 1 0.000004888 -0.000002810 -0.000000696 16 1 -0.000000894 0.000002031 0.000004654 17 8 -0.000058114 0.000082038 -0.000003213 18 8 0.000079502 0.000081405 0.000002204 19 6 0.000008431 -0.000135548 -0.000015514 20 1 -0.000003445 -0.000017558 0.000006125 21 1 0.000004012 0.000012322 0.000000832 22 1 0.000002335 -0.000001208 0.000000327 23 1 0.000002205 -0.000001340 0.000001166 ------------------------------------------------------------------- Cartesian Forces: Max 0.000135548 RMS 0.000025607 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000086299 RMS 0.000010640 Search for a saddle point. Step number 14 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03880 0.00047 0.00195 0.00340 0.00540 Eigenvalues --- 0.01346 0.01445 0.01497 0.01605 0.02305 Eigenvalues --- 0.02423 0.02533 0.02810 0.03209 0.03536 Eigenvalues --- 0.03632 0.04080 0.04362 0.04644 0.05161 Eigenvalues --- 0.05191 0.05469 0.06890 0.07203 0.07485 Eigenvalues --- 0.07505 0.07958 0.08523 0.09147 0.09529 Eigenvalues --- 0.09585 0.10174 0.10658 0.10987 0.11804 Eigenvalues --- 0.11867 0.12656 0.14571 0.18602 0.18942 Eigenvalues --- 0.23135 0.25506 0.25858 0.25894 0.28659 Eigenvalues --- 0.29255 0.29885 0.30411 0.31512 0.31913 Eigenvalues --- 0.31934 0.32763 0.33985 0.35266 0.35274 Eigenvalues --- 0.35974 0.36066 0.37395 0.38793 0.39110 Eigenvalues --- 0.41573 0.41598 0.43839 Eigenvectors required to have negative eigenvalues: R4 R8 D58 D60 D63 1 0.56360 0.55893 0.17554 -0.17533 -0.15415 D67 R13 D3 D33 D20 1 0.15354 -0.12339 -0.11827 0.11700 0.11219 RFO step: Lambda0=2.623324474D-11 Lambda=-3.66426892D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00183762 RMS(Int)= 0.00000201 Iteration 2 RMS(Cart)= 0.00000252 RMS(Int)= 0.00000055 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000055 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61305 0.00000 0.00000 0.00002 0.00002 2.61307 R2 2.66722 0.00000 0.00000 0.00000 0.00000 2.66723 R3 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R4 4.34936 0.00000 0.00000 -0.00119 -0.00119 4.34817 R5 2.05778 0.00000 0.00000 -0.00001 -0.00001 2.05777 R6 2.86222 0.00000 0.00000 0.00002 0.00002 2.86224 R7 2.61308 0.00000 0.00000 -0.00002 -0.00002 2.61305 R8 4.34726 0.00000 0.00000 0.00125 0.00125 4.34851 R9 2.05776 0.00000 0.00000 0.00001 0.00001 2.05777 R10 2.86226 0.00000 0.00000 -0.00003 -0.00003 2.86224 R11 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R12 2.04355 0.00000 0.00000 0.00001 0.00001 2.04356 R13 2.61425 0.00000 0.00000 0.00000 0.00000 2.61424 R14 2.63198 -0.00001 0.00000 0.00015 0.00015 2.63213 R15 2.04356 0.00000 0.00000 -0.00001 -0.00001 2.04355 R16 2.63236 -0.00003 0.00000 -0.00025 -0.00025 2.63212 R17 2.07548 0.00000 0.00000 0.00004 0.00004 2.07553 R18 2.07629 0.00000 0.00000 -0.00001 -0.00001 2.07629 R19 2.94354 0.00000 0.00000 0.00001 0.00001 2.94355 R20 2.07556 0.00000 0.00000 -0.00004 -0.00004 2.07552 R21 2.07628 0.00000 0.00000 0.00001 0.00001 2.07629 R22 2.68482 -0.00009 0.00000 -0.00036 -0.00036 2.68446 R23 2.68398 0.00008 0.00000 0.00036 0.00036 2.68434 R24 2.08726 0.00000 0.00000 0.00000 0.00000 2.08725 R25 2.06655 0.00000 0.00000 0.00000 0.00000 2.06655 A1 2.06906 0.00000 0.00000 -0.00013 -0.00013 2.06892 A2 2.09655 0.00000 0.00000 0.00014 0.00014 2.09669 A3 2.09021 0.00000 0.00000 0.00003 0.00003 2.09024 A4 1.69810 0.00000 0.00000 0.00045 0.00045 1.69855 A5 2.07689 0.00000 0.00000 0.00005 0.00005 2.07695 A6 2.10653 0.00000 0.00000 -0.00050 -0.00051 2.10603 A7 1.73664 0.00000 0.00000 -0.00041 -0.00041 1.73623 A8 1.64323 0.00000 0.00000 0.00078 0.00078 1.64400 A9 2.02359 0.00000 0.00000 0.00010 0.00010 2.02369 A10 1.69889 0.00000 0.00000 -0.00044 -0.00044 1.69845 A11 2.07701 0.00000 0.00000 -0.00005 -0.00005 2.07696 A12 2.10560 0.00000 0.00000 0.00051 0.00051 2.10611 A13 1.73590 0.00000 0.00000 0.00039 0.00039 1.73628 A14 1.64463 0.00000 0.00000 -0.00078 -0.00078 1.64385 A15 2.02378 0.00000 0.00000 -0.00011 -0.00011 2.02368 A16 2.06881 0.00000 0.00000 0.00013 0.00013 2.06895 A17 2.09027 0.00000 0.00000 -0.00003 -0.00003 2.09024 A18 2.09680 0.00000 0.00000 -0.00013 -0.00013 2.09667 A19 1.54549 0.00000 0.00000 0.00062 0.00062 1.54612 A20 1.86811 0.00000 0.00000 0.00031 0.00031 1.86842 A21 1.78533 0.00000 0.00000 -0.00052 -0.00052 1.78481 A22 2.22095 0.00000 0.00000 -0.00010 -0.00010 2.22084 A23 2.03275 0.00000 0.00000 -0.00013 -0.00013 2.03262 A24 1.90162 -0.00001 0.00000 -0.00004 -0.00004 1.90157 A25 1.86866 0.00000 0.00000 -0.00031 -0.00031 1.86835 A26 1.54661 0.00000 0.00000 -0.00065 -0.00065 1.54596 A27 1.78439 -0.00001 0.00000 0.00052 0.00052 1.78491 A28 2.22086 -0.00001 0.00000 0.00007 0.00007 2.22093 A29 1.90147 0.00001 0.00000 0.00007 0.00007 1.90155 A30 2.03250 0.00000 0.00000 0.00014 0.00014 2.03264 A31 1.92291 0.00000 0.00000 -0.00018 -0.00018 1.92272 A32 1.88569 0.00000 0.00000 0.00030 0.00030 1.88599 A33 1.96923 0.00000 0.00000 -0.00005 -0.00005 1.96918 A34 1.83837 0.00000 0.00000 -0.00014 -0.00014 1.83824 A35 1.93663 0.00000 0.00000 0.00004 0.00004 1.93667 A36 1.90558 0.00000 0.00000 0.00003 0.00004 1.90562 A37 1.96912 0.00000 0.00000 0.00006 0.00005 1.96917 A38 1.92258 0.00000 0.00000 0.00018 0.00018 1.92276 A39 1.88624 0.00000 0.00000 -0.00029 -0.00029 1.88595 A40 1.93671 0.00000 0.00000 -0.00005 -0.00004 1.93666 A41 1.90565 0.00000 0.00000 -0.00003 -0.00003 1.90562 A42 1.83813 0.00000 0.00000 0.00013 0.00013 1.83826 A43 1.84709 0.00002 0.00000 0.00013 0.00013 1.84722 A44 1.84735 -0.00003 0.00000 -0.00009 -0.00010 1.84726 A45 1.87259 0.00001 0.00000 0.00003 0.00003 1.87261 A46 1.91793 -0.00001 0.00000 0.00002 0.00002 1.91795 A47 1.91197 0.00001 0.00000 0.00021 0.00021 1.91218 A48 1.91791 0.00002 0.00000 0.00003 0.00003 1.91794 A49 1.91249 -0.00001 0.00000 -0.00026 -0.00026 1.91223 A50 1.93007 0.00000 0.00000 -0.00003 -0.00003 1.93004 D1 -1.15184 0.00000 0.00000 -0.00054 -0.00054 -1.15238 D2 -2.98692 0.00000 0.00000 -0.00035 -0.00035 -2.98727 D3 0.58049 0.00000 0.00000 0.00055 0.00055 0.58103 D4 1.74000 0.00000 0.00000 -0.00035 -0.00035 1.73965 D5 -0.09508 0.00000 0.00000 -0.00016 -0.00016 -0.09524 D6 -2.81086 0.00000 0.00000 0.00073 0.00073 -2.81012 D7 -0.00086 0.00000 0.00000 0.00089 0.00089 0.00003 D8 2.89227 0.00000 0.00000 0.00075 0.00075 2.89302 D9 -2.89363 0.00000 0.00000 0.00069 0.00069 -2.89295 D10 -0.00050 0.00000 0.00000 0.00054 0.00054 0.00004 D11 -3.03831 0.00000 0.00000 -0.00168 -0.00168 -3.04000 D12 0.99827 0.00000 0.00000 -0.00187 -0.00187 0.99640 D13 -0.99987 0.00000 0.00000 -0.00171 -0.00171 -1.00158 D14 -0.92424 0.00000 0.00000 -0.00161 -0.00161 -0.92585 D15 3.11234 0.00000 0.00000 -0.00179 -0.00179 3.11054 D16 1.11420 0.00000 0.00000 -0.00164 -0.00164 1.11256 D17 1.12103 0.00000 0.00000 -0.00139 -0.00139 1.11964 D18 -1.12557 0.00000 0.00000 -0.00158 -0.00158 -1.12715 D19 -3.12371 0.00000 0.00000 -0.00142 -0.00142 -3.12513 D20 -0.54721 0.00000 0.00000 -0.00353 -0.00353 -0.55075 D21 -2.72205 0.00000 0.00000 -0.00365 -0.00365 -2.72570 D22 1.56153 0.00000 0.00000 -0.00374 -0.00374 1.55780 D23 1.21587 0.00000 0.00000 -0.00262 -0.00262 1.21325 D24 -0.95897 0.00000 0.00000 -0.00274 -0.00274 -0.96171 D25 -2.95857 0.00000 0.00000 -0.00282 -0.00282 -2.96139 D26 3.00783 0.00000 0.00000 -0.00266 -0.00266 3.00517 D27 0.83299 0.00000 0.00000 -0.00278 -0.00277 0.83021 D28 -1.16661 0.00000 0.00000 -0.00286 -0.00286 -1.16947 D29 1.15284 0.00000 0.00000 -0.00053 -0.00053 1.15230 D30 -1.73934 0.00000 0.00000 -0.00041 -0.00041 -1.73975 D31 2.98757 0.00000 0.00000 -0.00036 -0.00036 2.98721 D32 0.09539 0.00000 0.00000 -0.00024 -0.00024 0.09515 D33 -0.58143 0.00000 0.00000 0.00054 0.00054 -0.58089 D34 2.80957 0.00000 0.00000 0.00067 0.00067 2.81024 D35 -0.99474 0.00000 0.00000 -0.00187 -0.00187 -0.99662 D36 3.04140 0.00000 0.00000 -0.00164 -0.00164 3.03975 D37 1.00303 0.00000 0.00000 -0.00168 -0.00168 1.00135 D38 -3.10897 0.00000 0.00000 -0.00179 -0.00179 -3.11077 D39 0.92717 0.00000 0.00000 -0.00156 -0.00156 0.92560 D40 -1.11120 0.00000 0.00000 -0.00160 -0.00160 -1.11280 D41 1.12854 0.00000 0.00000 -0.00157 -0.00158 1.12697 D42 -1.11850 0.00000 0.00000 -0.00135 -0.00135 -1.11985 D43 3.12632 0.00001 0.00000 -0.00138 -0.00138 3.12494 D44 2.72880 0.00000 0.00000 -0.00365 -0.00365 2.72515 D45 -1.55462 0.00000 0.00000 -0.00375 -0.00375 -1.55837 D46 0.55374 0.00000 0.00000 -0.00353 -0.00353 0.55021 D47 0.96409 0.00000 0.00000 -0.00275 -0.00275 0.96134 D48 2.96385 0.00000 0.00000 -0.00284 -0.00284 2.96101 D49 -1.21097 0.00000 0.00000 -0.00263 -0.00263 -1.21360 D50 -0.82779 0.00000 0.00000 -0.00277 -0.00277 -0.83056 D51 1.17197 0.00000 0.00000 -0.00286 -0.00286 1.16911 D52 -3.00286 0.00000 0.00000 -0.00264 -0.00264 -3.00550 D53 -0.00206 0.00000 0.00000 0.00219 0.00219 0.00013 D54 1.77175 0.00000 0.00000 0.00110 0.00110 1.77285 D55 -1.91958 0.00001 0.00000 0.00171 0.00171 -1.91788 D56 -1.77396 0.00000 0.00000 0.00114 0.00114 -1.77281 D57 -0.00015 0.00000 0.00000 0.00005 0.00005 -0.00009 D58 2.59170 0.00001 0.00000 0.00066 0.00066 2.59237 D59 1.91635 0.00000 0.00000 0.00172 0.00172 1.91807 D60 -2.59303 0.00001 0.00000 0.00063 0.00063 -2.59240 D61 -0.00118 0.00001 0.00000 0.00124 0.00124 0.00006 D62 2.16152 0.00000 0.00000 -0.00101 -0.00101 2.16052 D63 -2.47123 0.00000 0.00000 -0.00059 -0.00059 -2.47182 D64 0.18809 0.00000 0.00000 -0.00110 -0.00110 0.18700 D65 -2.15986 0.00000 0.00000 -0.00072 -0.00072 -2.16058 D66 -0.18631 0.00000 0.00000 -0.00080 -0.00080 -0.18711 D67 2.47216 0.00000 0.00000 -0.00028 -0.00028 2.47188 D68 -0.00430 0.00000 0.00000 0.00464 0.00464 0.00034 D69 2.16280 0.00000 0.00000 0.00488 0.00488 2.16768 D70 -2.10194 0.00000 0.00000 0.00500 0.00500 -2.09695 D71 -2.17185 0.00000 0.00000 0.00489 0.00489 -2.16696 D72 -0.00475 0.00000 0.00000 0.00513 0.00513 0.00038 D73 2.01369 0.00000 0.00000 0.00524 0.00524 2.01894 D74 2.09268 0.00000 0.00000 0.00501 0.00501 2.09769 D75 -2.02341 0.00000 0.00000 0.00525 0.00525 -2.01816 D76 -0.00497 0.00000 0.00000 0.00536 0.00536 0.00040 D77 -0.30183 0.00000 0.00000 0.00061 0.00061 -0.30123 D78 1.78278 0.00001 0.00000 0.00067 0.00067 1.78346 D79 -2.37664 0.00001 0.00000 0.00079 0.00079 -2.37585 D80 0.30115 0.00000 0.00000 0.00012 0.00012 0.30127 D81 -1.78348 0.00001 0.00000 0.00006 0.00006 -1.78342 D82 2.37562 0.00001 0.00000 0.00024 0.00024 2.37586 Item Value Threshold Converged? Maximum Force 0.000086 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.008615 0.001800 NO RMS Displacement 0.001838 0.001200 NO Predicted change in Energy=-1.832001D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.785246 -0.706401 1.528724 2 6 0 1.107996 -1.366349 0.357242 3 6 0 1.107622 1.366437 0.358832 4 6 0 0.785071 0.705034 1.529539 5 6 0 -0.716407 -0.691314 -0.871690 6 1 0 -0.388273 -1.345225 -1.668035 7 6 0 -0.716768 0.692084 -0.870827 8 1 0 -0.388925 1.347233 -1.666268 9 1 0 0.970051 2.445391 0.306926 10 1 0 0.970753 -2.445285 0.304098 11 6 0 2.115405 0.779574 -0.607641 12 1 0 1.943903 1.172933 -1.618664 13 1 0 3.112655 1.140746 -0.320862 14 6 0 2.115809 -0.778086 -0.608350 15 1 0 1.944890 -1.170602 -1.619797 16 1 0 3.113133 -1.139001 -0.321505 17 8 0 -1.780237 -1.144447 -0.095161 18 8 0 -1.780789 1.143658 -0.093662 19 6 0 -2.578714 -0.000726 0.173742 20 1 0 -3.467694 -0.000495 -0.481768 21 1 0 -2.876856 -0.001511 1.225887 22 1 0 0.318212 1.244128 2.350001 23 1 0 0.318484 -1.246556 2.348543 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382775 0.000000 3 C 2.401922 2.732787 0.000000 4 C 1.411435 2.401913 1.382768 0.000000 5 C 2.831461 2.300955 3.012575 3.157550 0.000000 6 H 3.464752 2.518138 3.701216 3.975522 1.081405 7 C 3.157475 3.012485 2.301133 2.831509 1.383398 8 H 3.975432 3.701202 2.518144 3.464659 2.212300 9 H 3.385371 3.814567 1.088927 2.134911 3.751292 10 H 2.134909 1.088927 3.814571 3.385364 2.702850 11 C 2.922584 2.559464 1.514630 2.518508 3.201936 12 H 3.844532 3.324289 2.155759 3.387181 3.333262 13 H 3.499965 3.280855 2.129103 3.005242 4.280370 14 C 2.518456 1.514632 2.559465 2.922512 2.845755 15 H 3.387246 2.155781 3.324538 3.844672 2.805687 16 H 3.004920 2.129074 3.280572 3.499529 3.894676 17 O 3.067668 2.931860 3.853619 3.555423 1.392861 18 O 3.555192 3.853380 2.932116 3.067704 2.259505 19 C 3.694615 3.935789 3.936047 3.694770 2.244555 20 H 4.756876 4.848344 4.848569 4.757008 2.863364 21 H 3.741600 4.300741 4.301062 3.741806 3.089206 22 H 2.167298 3.377786 2.145434 1.087078 3.898162 23 H 1.087077 2.145450 3.377784 2.167296 3.427709 6 7 8 9 10 6 H 0.000000 7 C 2.212256 0.000000 8 H 2.692458 1.081401 0.000000 9 H 4.484895 2.703062 2.635576 0.000000 10 H 2.635601 3.751167 4.484892 4.890676 0.000000 11 C 3.450740 2.845721 2.777516 2.218832 3.541356 12 H 3.432579 2.805289 2.339814 2.505081 4.211357 13 H 4.500158 3.894642 3.756836 2.585918 4.223498 14 C 2.777590 3.202153 3.451067 3.541370 2.218843 15 H 2.340185 3.333913 3.433415 4.211648 2.505020 16 H 3.757062 4.280510 4.500461 4.223221 2.586029 17 O 2.109931 2.259529 3.257698 4.540120 3.069126 18 O 3.257651 1.392855 2.109933 3.069544 4.539792 19 C 3.161938 2.244538 3.161930 4.312187 4.311795 20 H 3.563476 2.863324 3.563457 5.128155 5.127806 21 H 4.046405 3.089217 4.046414 4.650861 4.650357 22 H 4.832027 3.427779 4.079349 2.458066 4.268875 23 H 4.079478 3.898001 4.831860 4.268866 2.458080 11 12 13 14 15 11 C 0.000000 12 H 1.098322 0.000000 13 H 1.098724 1.746799 0.000000 14 C 1.557660 2.203806 2.181346 0.000000 15 H 2.203797 2.343535 2.897108 1.098319 0.000000 16 H 2.181344 2.897371 2.279747 1.098724 1.746812 17 O 4.374988 4.643331 5.404946 3.946740 4.025142 18 O 3.946779 4.024900 4.898717 4.375098 4.643875 19 C 4.822258 5.004423 5.825742 4.822292 5.004835 20 H 5.638736 5.652861 6.680517 5.638810 5.653346 21 H 5.375368 5.719309 6.290582 5.375332 5.719608 22 H 3.491899 4.289317 3.866926 4.009059 4.923038 23 H 4.009133 4.922869 4.542282 3.491856 4.289368 16 17 18 19 20 16 H 0.000000 17 O 4.898605 0.000000 18 O 5.404898 2.288106 0.000000 19 C 5.825638 1.420554 1.420494 0.000000 20 H 6.680506 2.074995 2.074936 1.104526 0.000000 21 H 6.290331 2.062533 2.062519 1.093572 1.806979 22 H 4.541788 4.010934 3.222948 3.831180 4.888873 23 H 3.866624 3.222847 4.010541 3.830876 4.888606 21 22 23 21 H 0.000000 22 H 3.608837 0.000000 23 H 3.608419 2.490684 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 0.813549 -0.705583 1.466811 2 6 0 1.102697 -1.366370 0.287056 3 6 0 1.102977 1.366417 0.286863 4 6 0 0.813711 0.705852 1.466705 5 6 0 -0.755776 -0.691693 -0.889924 6 1 0 -0.450574 -1.346199 -1.694852 7 6 0 -0.755804 0.691705 -0.889958 8 1 0 -0.450576 1.346259 -1.694833 9 1 0 0.964225 2.445370 0.238183 10 1 0 0.963758 -2.445306 0.238545 11 6 0 2.082729 0.778683 -0.707501 12 1 0 1.882623 1.171427 -1.713494 13 1 0 3.087813 1.139801 -0.449444 14 6 0 2.082765 -0.778977 -0.707200 15 1 0 1.883056 -1.172108 -1.713117 16 1 0 3.087765 -1.139946 -0.448604 17 8 0 -1.797187 -1.144065 -0.083150 18 8 0 -1.797187 1.144041 -0.083137 19 6 0 -2.587437 0.000024 0.207607 20 1 0 -3.494704 0.000043 -0.422349 21 1 0 -2.855529 -0.000006 1.267808 22 1 0 0.370500 1.245592 2.299762 23 1 0 0.370176 -1.245093 2.299931 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534089 0.9990640 0.9274409 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 649.1464082750 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= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\ex2endoTSb3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000547 0.000000 0.000154 Ang= 0.07 deg. Keep R1 ints in memory in canonical form, NReq=164757679. 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) = -500.490586539 A.U. after 8 cycles NFock= 8 Conv=0.39D-08 -V/T= 2.0093 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 -0.000000602 -0.000000454 -0.000001251 2 6 0.000001807 -0.000000115 0.000001726 3 6 -0.000000793 -0.000000677 -0.000001609 4 6 0.000001679 0.000000438 -0.000000093 5 6 0.000000346 -0.000000677 -0.000003010 6 1 0.000000112 -0.000000917 0.000001175 7 6 -0.000005511 -0.000001813 0.000003580 8 1 -0.000002070 -0.000001183 -0.000000647 9 1 0.000000262 0.000000001 0.000000187 10 1 0.000000219 -0.000000021 -0.000000810 11 6 0.000000190 0.000000918 -0.000000773 12 1 -0.000000355 0.000000144 -0.000001098 13 1 -0.000000369 0.000000100 -0.000001239 14 6 -0.000001115 0.000000165 -0.000001041 15 1 -0.000001466 -0.000000027 -0.000000764 16 1 -0.000000110 -0.000000319 -0.000002191 17 8 -0.000007643 0.000013528 0.000002194 18 8 0.000011797 0.000013917 0.000002103 19 6 0.000000741 -0.000021782 -0.000000269 20 1 -0.000000347 -0.000002957 0.000002124 21 1 0.000000503 0.000001986 0.000001711 22 1 0.000001363 -0.000000133 -0.000000049 23 1 0.000001363 -0.000000121 0.000000044 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021782 RMS 0.000004131 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013412 RMS 0.000001689 Search for a saddle point. Step number 15 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03873 0.00056 0.00151 0.00326 0.00539 Eigenvalues --- 0.01346 0.01444 0.01496 0.01605 0.02305 Eigenvalues --- 0.02437 0.02541 0.02804 0.03208 0.03533 Eigenvalues --- 0.03634 0.04079 0.04361 0.04661 0.05153 Eigenvalues --- 0.05193 0.05467 0.06825 0.07206 0.07481 Eigenvalues --- 0.07506 0.07960 0.08524 0.09141 0.09528 Eigenvalues --- 0.09734 0.10193 0.10659 0.11008 0.11804 Eigenvalues --- 0.11868 0.12665 0.14571 0.18607 0.18931 Eigenvalues --- 0.23218 0.25505 0.25876 0.25894 0.28659 Eigenvalues --- 0.29284 0.29885 0.30411 0.31512 0.31913 Eigenvalues --- 0.31932 0.32769 0.33991 0.35266 0.35274 Eigenvalues --- 0.35974 0.36066 0.37438 0.38794 0.39120 Eigenvalues --- 0.41573 0.41602 0.43839 Eigenvectors required to have negative eigenvalues: R4 R8 D60 D58 D67 1 0.56285 0.55989 -0.17567 0.17467 0.15585 D63 R13 D3 D33 D20 1 -0.15535 -0.12330 -0.11790 0.11723 0.11186 RFO step: Lambda0=1.040718206D-11 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00016311 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61307 0.00000 0.00000 -0.00001 -0.00001 2.61306 R2 2.66723 0.00000 0.00000 0.00000 0.00000 2.66723 R3 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R4 4.34817 0.00000 0.00000 0.00015 0.00015 4.34833 R5 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R6 2.86224 0.00000 0.00000 0.00000 0.00000 2.86224 R7 2.61305 0.00000 0.00000 0.00001 0.00001 2.61306 R8 4.34851 0.00000 0.00000 -0.00017 -0.00017 4.34834 R9 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R10 2.86224 0.00000 0.00000 0.00000 0.00000 2.86224 R11 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R12 2.04356 0.00000 0.00000 0.00000 0.00000 2.04356 R13 2.61424 0.00000 0.00000 0.00000 0.00000 2.61425 R14 2.63213 0.00000 0.00000 -0.00001 -0.00001 2.63212 R15 2.04355 0.00000 0.00000 0.00000 0.00000 2.04356 R16 2.63212 0.00000 0.00000 0.00000 0.00000 2.63212 R17 2.07553 0.00000 0.00000 0.00000 0.00000 2.07553 R18 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R19 2.94355 0.00000 0.00000 0.00000 0.00000 2.94355 R20 2.07552 0.00000 0.00000 0.00000 0.00000 2.07553 R21 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R22 2.68446 -0.00001 0.00000 -0.00008 -0.00008 2.68437 R23 2.68434 0.00001 0.00000 0.00008 0.00008 2.68442 R24 2.08725 0.00000 0.00000 0.00000 0.00000 2.08725 R25 2.06655 0.00000 0.00000 0.00000 0.00000 2.06655 A1 2.06892 0.00000 0.00000 0.00001 0.00001 2.06893 A2 2.09669 0.00000 0.00000 -0.00001 -0.00001 2.09668 A3 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A4 1.69855 0.00000 0.00000 -0.00006 -0.00006 1.69849 A5 2.07695 0.00000 0.00000 0.00001 0.00001 2.07695 A6 2.10603 0.00000 0.00000 0.00005 0.00005 2.10608 A7 1.73623 0.00000 0.00000 0.00003 0.00003 1.73626 A8 1.64400 0.00000 0.00000 -0.00008 -0.00008 1.64393 A9 2.02369 0.00000 0.00000 -0.00001 -0.00001 2.02368 A10 1.69845 0.00000 0.00000 0.00005 0.00005 1.69850 A11 2.07696 0.00000 0.00000 -0.00001 -0.00001 2.07695 A12 2.10611 0.00000 0.00000 -0.00005 -0.00005 2.10606 A13 1.73628 0.00000 0.00000 -0.00003 -0.00003 1.73626 A14 1.64385 0.00000 0.00000 0.00008 0.00008 1.64394 A15 2.02368 0.00000 0.00000 0.00001 0.00001 2.02369 A16 2.06895 0.00000 0.00000 -0.00001 -0.00001 2.06894 A17 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A18 2.09667 0.00000 0.00000 0.00001 0.00001 2.09668 A19 1.54612 0.00000 0.00000 -0.00008 -0.00008 1.54604 A20 1.86842 0.00000 0.00000 -0.00003 -0.00003 1.86838 A21 1.78481 0.00000 0.00000 0.00005 0.00005 1.78486 A22 2.22084 0.00000 0.00000 0.00005 0.00005 2.22089 A23 2.03262 0.00000 0.00000 0.00001 0.00001 2.03263 A24 1.90157 0.00000 0.00000 -0.00002 -0.00002 1.90155 A25 1.86835 0.00000 0.00000 0.00003 0.00003 1.86838 A26 1.54596 0.00000 0.00000 0.00009 0.00009 1.54606 A27 1.78491 0.00000 0.00000 -0.00008 -0.00008 1.78483 A28 2.22093 0.00000 0.00000 -0.00005 -0.00005 2.22088 A29 1.90155 0.00000 0.00000 0.00002 0.00002 1.90157 A30 2.03264 0.00000 0.00000 0.00000 0.00000 2.03263 A31 1.92272 0.00000 0.00000 0.00002 0.00002 1.92274 A32 1.88599 0.00000 0.00000 -0.00002 -0.00002 1.88597 A33 1.96918 0.00000 0.00000 0.00000 0.00000 1.96917 A34 1.83824 0.00000 0.00000 0.00001 0.00001 1.83825 A35 1.93667 0.00000 0.00000 -0.00001 -0.00001 1.93667 A36 1.90562 0.00000 0.00000 0.00000 0.00000 1.90562 A37 1.96917 0.00000 0.00000 0.00000 0.00000 1.96918 A38 1.92276 0.00000 0.00000 -0.00002 -0.00002 1.92274 A39 1.88595 0.00000 0.00000 0.00002 0.00002 1.88597 A40 1.93666 0.00000 0.00000 0.00001 0.00001 1.93667 A41 1.90562 0.00000 0.00000 0.00000 0.00000 1.90562 A42 1.83826 0.00000 0.00000 -0.00001 -0.00001 1.83824 A43 1.84722 0.00000 0.00000 0.00002 0.00002 1.84724 A44 1.84726 0.00000 0.00000 -0.00004 -0.00004 1.84722 A45 1.87261 0.00000 0.00000 0.00000 0.00000 1.87261 A46 1.91795 0.00000 0.00000 0.00000 0.00000 1.91795 A47 1.91218 0.00000 0.00000 0.00004 0.00004 1.91221 A48 1.91794 0.00000 0.00000 0.00001 0.00001 1.91795 A49 1.91223 0.00000 0.00000 -0.00004 -0.00004 1.91219 A50 1.93004 0.00000 0.00000 0.00000 0.00000 1.93004 D1 -1.15238 0.00000 0.00000 0.00004 0.00004 -1.15234 D2 -2.98727 0.00000 0.00000 0.00003 0.00003 -2.98724 D3 0.58103 0.00000 0.00000 -0.00007 -0.00007 0.58096 D4 1.73965 0.00000 0.00000 0.00005 0.00005 1.73970 D5 -0.09524 0.00000 0.00000 0.00004 0.00004 -0.09520 D6 -2.81012 0.00000 0.00000 -0.00007 -0.00007 -2.81019 D7 0.00003 0.00000 0.00000 -0.00005 -0.00005 -0.00002 D8 2.89302 0.00000 0.00000 -0.00005 -0.00005 2.89297 D9 -2.89295 0.00000 0.00000 -0.00005 -0.00005 -2.89300 D10 0.00004 0.00000 0.00000 -0.00005 -0.00005 -0.00001 D11 -3.04000 0.00000 0.00000 0.00018 0.00018 -3.03982 D12 0.99640 0.00000 0.00000 0.00016 0.00016 0.99656 D13 -1.00158 0.00000 0.00000 0.00018 0.00018 -1.00141 D14 -0.92585 0.00000 0.00000 0.00018 0.00018 -0.92567 D15 3.11054 0.00000 0.00000 0.00016 0.00016 3.11071 D16 1.11256 0.00000 0.00000 0.00018 0.00018 1.11274 D17 1.11964 0.00000 0.00000 0.00015 0.00015 1.11980 D18 -1.12715 0.00000 0.00000 0.00014 0.00014 -1.12701 D19 -3.12513 0.00000 0.00000 0.00015 0.00015 -3.12498 D20 -0.55075 0.00000 0.00000 0.00032 0.00032 -0.55043 D21 -2.72570 0.00000 0.00000 0.00032 0.00032 -2.72538 D22 1.55780 0.00000 0.00000 0.00034 0.00034 1.55814 D23 1.21325 0.00000 0.00000 0.00021 0.00021 1.21346 D24 -0.96171 0.00000 0.00000 0.00022 0.00022 -0.96149 D25 -2.96139 0.00000 0.00000 0.00023 0.00023 -2.96116 D26 3.00517 0.00000 0.00000 0.00021 0.00021 3.00538 D27 0.83021 0.00000 0.00000 0.00022 0.00022 0.83043 D28 -1.16947 0.00000 0.00000 0.00023 0.00023 -1.16924 D29 1.15230 0.00000 0.00000 0.00005 0.00005 1.15235 D30 -1.73975 0.00000 0.00000 0.00005 0.00005 -1.73970 D31 2.98721 0.00000 0.00000 0.00004 0.00004 2.98724 D32 0.09515 0.00000 0.00000 0.00004 0.00004 0.09519 D33 -0.58089 0.00000 0.00000 -0.00007 -0.00007 -0.58097 D34 2.81024 0.00000 0.00000 -0.00007 -0.00007 2.81017 D35 -0.99662 0.00000 0.00000 0.00016 0.00016 -0.99646 D36 3.03975 0.00000 0.00000 0.00018 0.00018 3.03993 D37 1.00135 0.00000 0.00000 0.00016 0.00016 1.00151 D38 -3.11077 0.00000 0.00000 0.00016 0.00016 -3.11061 D39 0.92560 0.00000 0.00000 0.00018 0.00018 0.92578 D40 -1.11280 0.00000 0.00000 0.00016 0.00016 -1.11263 D41 1.12697 0.00000 0.00000 0.00014 0.00014 1.12711 D42 -1.11985 0.00000 0.00000 0.00015 0.00015 -1.11970 D43 3.12494 0.00000 0.00000 0.00014 0.00014 3.12508 D44 2.72515 0.00000 0.00000 0.00032 0.00032 2.72548 D45 -1.55837 0.00000 0.00000 0.00034 0.00034 -1.55803 D46 0.55021 0.00000 0.00000 0.00032 0.00032 0.55053 D47 0.96134 0.00000 0.00000 0.00022 0.00022 0.96157 D48 2.96101 0.00000 0.00000 0.00023 0.00023 2.96124 D49 -1.21360 0.00000 0.00000 0.00022 0.00022 -1.21338 D50 -0.83056 0.00000 0.00000 0.00021 0.00021 -0.83035 D51 1.16911 0.00000 0.00000 0.00022 0.00022 1.16933 D52 -3.00550 0.00000 0.00000 0.00021 0.00021 -3.00530 D53 0.00013 0.00000 0.00000 -0.00019 -0.00019 -0.00006 D54 1.77285 0.00000 0.00000 -0.00006 -0.00006 1.77279 D55 -1.91788 0.00000 0.00000 -0.00012 -0.00012 -1.91800 D56 -1.77281 0.00000 0.00000 -0.00008 -0.00008 -1.77289 D57 -0.00009 0.00000 0.00000 0.00005 0.00005 -0.00004 D58 2.59237 0.00000 0.00000 -0.00001 -0.00001 2.59235 D59 1.91807 0.00000 0.00000 -0.00015 -0.00015 1.91792 D60 -2.59240 0.00000 0.00000 -0.00002 -0.00002 -2.59242 D61 0.00006 0.00000 0.00000 -0.00009 -0.00009 -0.00002 D62 2.16052 0.00000 0.00000 0.00009 0.00009 2.16061 D63 -2.47182 0.00000 0.00000 0.00003 0.00003 -2.47179 D64 0.18700 0.00000 0.00000 0.00011 0.00011 0.18711 D65 -2.16058 0.00000 0.00000 0.00003 0.00003 -2.16055 D66 -0.18711 0.00000 0.00000 0.00004 0.00004 -0.18706 D67 2.47188 0.00000 0.00000 -0.00003 -0.00003 2.47184 D68 0.00034 0.00000 0.00000 -0.00041 -0.00041 -0.00007 D69 2.16768 0.00000 0.00000 -0.00043 -0.00043 2.16725 D70 -2.09695 0.00000 0.00000 -0.00044 -0.00044 -2.09739 D71 -2.16696 0.00000 0.00000 -0.00043 -0.00043 -2.16739 D72 0.00038 0.00000 0.00000 -0.00045 -0.00045 -0.00007 D73 2.01894 0.00000 0.00000 -0.00046 -0.00046 2.01848 D74 2.09769 0.00000 0.00000 -0.00044 -0.00044 2.09725 D75 -2.01816 0.00000 0.00000 -0.00046 -0.00046 -2.01862 D76 0.00040 0.00000 0.00000 -0.00047 -0.00047 -0.00007 D77 -0.30123 0.00000 0.00000 -0.00009 -0.00009 -0.30131 D78 1.78346 0.00000 0.00000 -0.00008 -0.00008 1.78338 D79 -2.37585 0.00000 0.00000 -0.00006 -0.00006 -2.37590 D80 0.30127 0.00000 0.00000 0.00003 0.00003 0.30130 D81 -1.78342 0.00000 0.00000 0.00003 0.00003 -1.78340 D82 2.37586 0.00000 0.00000 0.00005 0.00005 2.37590 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000741 0.001800 YES RMS Displacement 0.000163 0.001200 YES Predicted change in Energy=-2.703597D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3828 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4114 -DE/DX = 0.0 ! ! R3 R(1,23) 1.0871 -DE/DX = 0.0 ! ! R4 R(2,5) 2.301 -DE/DX = 0.0 ! ! R5 R(2,10) 1.0889 -DE/DX = 0.0 ! ! R6 R(2,14) 1.5146 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3828 -DE/DX = 0.0 ! ! R8 R(3,7) 2.3011 -DE/DX = 0.0 ! ! R9 R(3,9) 1.0889 -DE/DX = 0.0 ! ! R10 R(3,11) 1.5146 -DE/DX = 0.0 ! ! R11 R(4,22) 1.0871 -DE/DX = 0.0 ! ! R12 R(5,6) 1.0814 -DE/DX = 0.0 ! ! R13 R(5,7) 1.3834 -DE/DX = 0.0 ! ! R14 R(5,17) 1.3929 -DE/DX = 0.0 ! ! R15 R(7,8) 1.0814 -DE/DX = 0.0 ! ! R16 R(7,18) 1.3929 -DE/DX = 0.0 ! ! R17 R(11,12) 1.0983 -DE/DX = 0.0 ! ! R18 R(11,13) 1.0987 -DE/DX = 0.0 ! ! R19 R(11,14) 1.5577 -DE/DX = 0.0 ! ! R20 R(14,15) 1.0983 -DE/DX = 0.0 ! ! R21 R(14,16) 1.0987 -DE/DX = 0.0 ! ! R22 R(17,19) 1.4206 -DE/DX = 0.0 ! ! R23 R(18,19) 1.4205 -DE/DX = 0.0 ! ! R24 R(19,20) 1.1045 -DE/DX = 0.0 ! ! R25 R(19,21) 1.0936 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.5406 -DE/DX = 0.0 ! ! A2 A(2,1,23) 120.1314 -DE/DX = 0.0 ! ! A3 A(4,1,23) 119.762 -DE/DX = 0.0 ! ! A4 A(1,2,5) 97.3195 -DE/DX = 0.0 ! ! A5 A(1,2,10) 119.0003 -DE/DX = 0.0 ! ! A6 A(1,2,14) 120.6664 -DE/DX = 0.0 ! ! A7 A(5,2,10) 99.4787 -DE/DX = 0.0 ! ! A8 A(5,2,14) 94.1945 -DE/DX = 0.0 ! ! A9 A(10,2,14) 115.9491 -DE/DX = 0.0 ! ! A10 A(4,3,7) 97.3141 -DE/DX = 0.0 ! ! A11 A(4,3,9) 119.001 -DE/DX = 0.0 ! ! A12 A(4,3,11) 120.6711 -DE/DX = 0.0 ! ! A13 A(7,3,9) 99.4818 -DE/DX = 0.0 ! ! A14 A(7,3,11) 94.1859 -DE/DX = 0.0 ! ! A15 A(9,3,11) 115.9482 -DE/DX = 0.0 ! ! A16 A(1,4,3) 118.5418 -DE/DX = 0.0 ! ! A17 A(1,4,22) 119.7621 -DE/DX = 0.0 ! ! A18 A(3,4,22) 120.1304 -DE/DX = 0.0 ! ! A19 A(2,5,6) 88.5859 -DE/DX = 0.0 ! ! A20 A(2,5,7) 107.0523 -DE/DX = 0.0 ! ! A21 A(2,5,17) 102.2621 -DE/DX = 0.0 ! ! A22 A(6,5,7) 127.245 -DE/DX = 0.0 ! ! A23 A(6,5,17) 116.4606 -DE/DX = 0.0 ! ! A24 A(7,5,17) 108.9521 -DE/DX = 0.0 ! ! A25 A(3,7,5) 107.0484 -DE/DX = 0.0 ! ! A26 A(3,7,8) 88.577 -DE/DX = 0.0 ! ! A27 A(3,7,18) 102.2676 -DE/DX = 0.0 ! ! A28 A(5,7,8) 127.2501 -DE/DX = 0.0 ! ! A29 A(5,7,18) 108.9507 -DE/DX = 0.0 ! ! A30 A(8,7,18) 116.4615 -DE/DX = 0.0 ! ! A31 A(3,11,12) 110.164 -DE/DX = 0.0 ! ! A32 A(3,11,13) 108.0592 -DE/DX = 0.0 ! ! A33 A(3,11,14) 112.8255 -DE/DX = 0.0 ! ! A34 A(12,11,13) 105.3231 -DE/DX = 0.0 ! ! A35 A(12,11,14) 110.9631 -DE/DX = 0.0 ! ! A36 A(13,11,14) 109.184 -DE/DX = 0.0 ! ! A37 A(2,14,11) 112.8254 -DE/DX = 0.0 ! ! A38 A(2,14,15) 110.1658 -DE/DX = 0.0 ! ! A39 A(2,14,16) 108.0569 -DE/DX = 0.0 ! ! A40 A(11,14,15) 110.9625 -DE/DX = 0.0 ! ! A41 A(11,14,16) 109.1839 -DE/DX = 0.0 ! ! A42 A(15,14,16) 105.3245 -DE/DX = 0.0 ! ! A43 A(5,17,19) 105.8377 -DE/DX = 0.0 ! ! A44 A(7,18,19) 105.8401 -DE/DX = 0.0 ! ! A45 A(17,19,18) 107.2928 -DE/DX = 0.0 ! ! A46 A(17,19,20) 109.8906 -DE/DX = 0.0 ! ! A47 A(17,19,21) 109.5596 -DE/DX = 0.0 ! ! A48 A(18,19,20) 109.89 -DE/DX = 0.0 ! ! A49 A(18,19,21) 109.5627 -DE/DX = 0.0 ! ! A50 A(20,19,21) 110.5831 -DE/DX = 0.0 ! ! D1 D(4,1,2,5) -66.0263 -DE/DX = 0.0 ! ! D2 D(4,1,2,10) -171.158 -DE/DX = 0.0 ! ! D3 D(4,1,2,14) 33.2908 -DE/DX = 0.0 ! ! D4 D(23,1,2,5) 99.6747 -DE/DX = 0.0 ! ! D5 D(23,1,2,10) -5.4569 -DE/DX = 0.0 ! ! D6 D(23,1,2,14) -161.0081 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.0015 -DE/DX = 0.0 ! ! D8 D(2,1,4,22) 165.7578 -DE/DX = 0.0 ! ! D9 D(23,1,4,3) -165.7538 -DE/DX = 0.0 ! ! D10 D(23,1,4,22) 0.0025 -DE/DX = 0.0 ! ! D11 D(1,2,5,6) -174.1789 -DE/DX = 0.0 ! ! D12 D(1,2,5,7) 57.0892 -DE/DX = 0.0 ! ! D13 D(1,2,5,17) -57.3866 -DE/DX = 0.0 ! ! D14 D(10,2,5,6) -53.0471 -DE/DX = 0.0 ! ! D15 D(10,2,5,7) 178.2211 -DE/DX = 0.0 ! ! D16 D(10,2,5,17) 63.7452 -DE/DX = 0.0 ! ! D17 D(14,2,5,6) 64.1508 -DE/DX = 0.0 ! ! D18 D(14,2,5,7) -64.5811 -DE/DX = 0.0 ! ! D19 D(14,2,5,17) -179.0569 -DE/DX = 0.0 ! ! D20 D(1,2,14,11) -31.5556 -DE/DX = 0.0 ! ! D21 D(1,2,14,15) -156.1714 -DE/DX = 0.0 ! ! D22 D(1,2,14,16) 89.2552 -DE/DX = 0.0 ! ! D23 D(5,2,14,11) 69.514 -DE/DX = 0.0 ! ! D24 D(5,2,14,15) -55.1018 -DE/DX = 0.0 ! ! D25 D(5,2,14,16) -169.6752 -DE/DX = 0.0 ! ! D26 D(10,2,14,11) 172.1835 -DE/DX = 0.0 ! ! D27 D(10,2,14,15) 47.5677 -DE/DX = 0.0 ! ! D28 D(10,2,14,16) -67.0057 -DE/DX = 0.0 ! ! D29 D(7,3,4,1) 66.0221 -DE/DX = 0.0 ! ! D30 D(7,3,4,22) -99.6803 -DE/DX = 0.0 ! ! D31 D(9,3,4,1) 171.1543 -DE/DX = 0.0 ! ! D32 D(9,3,4,22) 5.4519 -DE/DX = 0.0 ! ! D33 D(11,3,4,1) -33.2826 -DE/DX = 0.0 ! ! D34 D(11,3,4,22) 161.0151 -DE/DX = 0.0 ! ! D35 D(4,3,7,5) -57.1019 -DE/DX = 0.0 ! ! D36 D(4,3,7,8) 174.1649 -DE/DX = 0.0 ! ! D37 D(4,3,7,18) 57.3732 -DE/DX = 0.0 ! ! D38 D(9,3,7,5) -178.2338 -DE/DX = 0.0 ! ! D39 D(9,3,7,8) 53.033 -DE/DX = 0.0 ! ! D40 D(9,3,7,18) -63.7586 -DE/DX = 0.0 ! ! D41 D(11,3,7,5) 64.5706 -DE/DX = 0.0 ! ! D42 D(11,3,7,8) -64.1625 -DE/DX = 0.0 ! ! D43 D(11,3,7,18) 179.0458 -DE/DX = 0.0 ! ! D44 D(4,3,11,12) 156.1398 -DE/DX = 0.0 ! ! D45 D(4,3,11,13) -89.288 -DE/DX = 0.0 ! ! D46 D(4,3,11,14) 31.5246 -DE/DX = 0.0 ! ! D47 D(7,3,11,12) 55.081 -DE/DX = 0.0 ! ! D48 D(7,3,11,13) 169.6532 -DE/DX = 0.0 ! ! D49 D(7,3,11,14) -69.5343 -DE/DX = 0.0 ! ! D50 D(9,3,11,12) -47.5874 -DE/DX = 0.0 ! ! D51 D(9,3,11,13) 66.9848 -DE/DX = 0.0 ! ! D52 D(9,3,11,14) -172.2026 -DE/DX = 0.0 ! ! D53 D(2,5,7,3) 0.0074 -DE/DX = 0.0 ! ! D54 D(2,5,7,8) 101.5769 -DE/DX = 0.0 ! ! D55 D(2,5,7,18) -109.8862 -DE/DX = 0.0 ! ! D56 D(6,5,7,3) -101.5748 -DE/DX = 0.0 ! ! D57 D(6,5,7,8) -0.0054 -DE/DX = 0.0 ! ! D58 D(6,5,7,18) 148.5316 -DE/DX = 0.0 ! ! D59 D(17,5,7,3) 109.8973 -DE/DX = 0.0 ! ! D60 D(17,5,7,8) -148.5333 -DE/DX = 0.0 ! ! D61 D(17,5,7,18) 0.0036 -DE/DX = 0.0 ! ! D62 D(2,5,17,19) 123.7884 -DE/DX = 0.0 ! ! D63 D(6,5,17,19) -141.6249 -DE/DX = 0.0 ! ! D64 D(7,5,17,19) 10.714 -DE/DX = 0.0 ! ! D65 D(3,7,18,19) -123.7923 -DE/DX = 0.0 ! ! D66 D(5,7,18,19) -10.7204 -DE/DX = 0.0 ! ! D67 D(8,7,18,19) 141.6281 -DE/DX = 0.0 ! ! D68 D(3,11,14,2) 0.0197 -DE/DX = 0.0 ! ! D69 D(3,11,14,15) 124.1989 -DE/DX = 0.0 ! ! D70 D(3,11,14,16) -120.1461 -DE/DX = 0.0 ! ! D71 D(12,11,14,2) -124.1577 -DE/DX = 0.0 ! ! D72 D(12,11,14,15) 0.0215 -DE/DX = 0.0 ! ! D73 D(12,11,14,16) 115.6765 -DE/DX = 0.0 ! ! D74 D(13,11,14,2) 120.1886 -DE/DX = 0.0 ! ! D75 D(13,11,14,15) -115.6322 -DE/DX = 0.0 ! ! D76 D(13,11,14,16) 0.0227 -DE/DX = 0.0 ! ! D77 D(5,17,19,18) -17.259 -DE/DX = 0.0 ! ! D78 D(5,17,19,20) 102.1847 -DE/DX = 0.0 ! ! D79 D(5,17,19,21) -136.126 -DE/DX = 0.0 ! ! D80 D(7,18,19,17) 17.2615 -DE/DX = 0.0 ! ! D81 D(7,18,19,20) -102.1825 -DE/DX = 0.0 ! ! D82 D(7,18,19,21) 136.1265 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.785246 -0.706401 1.528724 2 6 0 1.107996 -1.366349 0.357242 3 6 0 1.107622 1.366437 0.358832 4 6 0 0.785071 0.705034 1.529539 5 6 0 -0.716407 -0.691314 -0.871690 6 1 0 -0.388273 -1.345225 -1.668035 7 6 0 -0.716768 0.692084 -0.870827 8 1 0 -0.388925 1.347233 -1.666268 9 1 0 0.970051 2.445391 0.306926 10 1 0 0.970753 -2.445285 0.304098 11 6 0 2.115405 0.779574 -0.607641 12 1 0 1.943903 1.172933 -1.618664 13 1 0 3.112655 1.140746 -0.320862 14 6 0 2.115809 -0.778086 -0.608350 15 1 0 1.944890 -1.170602 -1.619797 16 1 0 3.113133 -1.139001 -0.321505 17 8 0 -1.780237 -1.144447 -0.095161 18 8 0 -1.780789 1.143658 -0.093662 19 6 0 -2.578714 -0.000726 0.173742 20 1 0 -3.467694 -0.000495 -0.481768 21 1 0 -2.876856 -0.001511 1.225887 22 1 0 0.318212 1.244128 2.350001 23 1 0 0.318484 -1.246556 2.348543 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382775 0.000000 3 C 2.401922 2.732787 0.000000 4 C 1.411435 2.401913 1.382768 0.000000 5 C 2.831461 2.300955 3.012575 3.157550 0.000000 6 H 3.464752 2.518138 3.701216 3.975522 1.081405 7 C 3.157475 3.012485 2.301133 2.831509 1.383398 8 H 3.975432 3.701202 2.518144 3.464659 2.212300 9 H 3.385371 3.814567 1.088927 2.134911 3.751292 10 H 2.134909 1.088927 3.814571 3.385364 2.702850 11 C 2.922584 2.559464 1.514630 2.518508 3.201936 12 H 3.844532 3.324289 2.155759 3.387181 3.333262 13 H 3.499965 3.280855 2.129103 3.005242 4.280370 14 C 2.518456 1.514632 2.559465 2.922512 2.845755 15 H 3.387246 2.155781 3.324538 3.844672 2.805687 16 H 3.004920 2.129074 3.280572 3.499529 3.894676 17 O 3.067668 2.931860 3.853619 3.555423 1.392861 18 O 3.555192 3.853380 2.932116 3.067704 2.259505 19 C 3.694615 3.935789 3.936047 3.694770 2.244555 20 H 4.756876 4.848344 4.848569 4.757008 2.863364 21 H 3.741600 4.300741 4.301062 3.741806 3.089206 22 H 2.167298 3.377786 2.145434 1.087078 3.898162 23 H 1.087077 2.145450 3.377784 2.167296 3.427709 6 7 8 9 10 6 H 0.000000 7 C 2.212256 0.000000 8 H 2.692458 1.081401 0.000000 9 H 4.484895 2.703062 2.635576 0.000000 10 H 2.635601 3.751167 4.484892 4.890676 0.000000 11 C 3.450740 2.845721 2.777516 2.218832 3.541356 12 H 3.432579 2.805289 2.339814 2.505081 4.211357 13 H 4.500158 3.894642 3.756836 2.585918 4.223498 14 C 2.777590 3.202153 3.451067 3.541370 2.218843 15 H 2.340185 3.333913 3.433415 4.211648 2.505020 16 H 3.757062 4.280510 4.500461 4.223221 2.586029 17 O 2.109931 2.259529 3.257698 4.540120 3.069126 18 O 3.257651 1.392855 2.109933 3.069544 4.539792 19 C 3.161938 2.244538 3.161930 4.312187 4.311795 20 H 3.563476 2.863324 3.563457 5.128155 5.127806 21 H 4.046405 3.089217 4.046414 4.650861 4.650357 22 H 4.832027 3.427779 4.079349 2.458066 4.268875 23 H 4.079478 3.898001 4.831860 4.268866 2.458080 11 12 13 14 15 11 C 0.000000 12 H 1.098322 0.000000 13 H 1.098724 1.746799 0.000000 14 C 1.557660 2.203806 2.181346 0.000000 15 H 2.203797 2.343535 2.897108 1.098319 0.000000 16 H 2.181344 2.897371 2.279747 1.098724 1.746812 17 O 4.374988 4.643331 5.404946 3.946740 4.025142 18 O 3.946779 4.024900 4.898717 4.375098 4.643875 19 C 4.822258 5.004423 5.825742 4.822292 5.004835 20 H 5.638736 5.652861 6.680517 5.638810 5.653346 21 H 5.375368 5.719309 6.290582 5.375332 5.719608 22 H 3.491899 4.289317 3.866926 4.009059 4.923038 23 H 4.009133 4.922869 4.542282 3.491856 4.289368 16 17 18 19 20 16 H 0.000000 17 O 4.898605 0.000000 18 O 5.404898 2.288106 0.000000 19 C 5.825638 1.420554 1.420494 0.000000 20 H 6.680506 2.074995 2.074936 1.104526 0.000000 21 H 6.290331 2.062533 2.062519 1.093572 1.806979 22 H 4.541788 4.010934 3.222948 3.831180 4.888873 23 H 3.866624 3.222847 4.010541 3.830876 4.888606 21 22 23 21 H 0.000000 22 H 3.608837 0.000000 23 H 3.608419 2.490684 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 0.813549 -0.705583 1.466811 2 6 0 1.102697 -1.366370 0.287056 3 6 0 1.102977 1.366417 0.286863 4 6 0 0.813711 0.705852 1.466705 5 6 0 -0.755776 -0.691693 -0.889924 6 1 0 -0.450574 -1.346199 -1.694852 7 6 0 -0.755804 0.691705 -0.889958 8 1 0 -0.450576 1.346259 -1.694833 9 1 0 0.964225 2.445370 0.238183 10 1 0 0.963758 -2.445306 0.238545 11 6 0 2.082729 0.778683 -0.707501 12 1 0 1.882623 1.171427 -1.713494 13 1 0 3.087813 1.139801 -0.449444 14 6 0 2.082765 -0.778977 -0.707200 15 1 0 1.883056 -1.172108 -1.713117 16 1 0 3.087765 -1.139946 -0.448604 17 8 0 -1.797187 -1.144065 -0.083150 18 8 0 -1.797187 1.144041 -0.083137 19 6 0 -2.587437 0.000024 0.207607 20 1 0 -3.494704 0.000043 -0.422349 21 1 0 -2.855529 -0.000006 1.267808 22 1 0 0.370500 1.245592 2.299762 23 1 0 0.370176 -1.245093 2.299931 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534089 0.9990640 0.9274409 ********************************************************************** 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 -- -19.16815 -19.16814 -10.28602 -10.23738 -10.23677 Alpha occ. eigenvalues -- -10.18578 -10.18561 -10.18500 -10.18498 -10.16918 Alpha occ. eigenvalues -- -10.16869 -1.10211 -1.00641 -0.83058 -0.76110 Alpha occ. eigenvalues -- -0.73599 -0.72996 -0.64146 -0.60785 -0.60673 Alpha occ. eigenvalues -- -0.58530 -0.52881 -0.50067 -0.49469 -0.47084 Alpha occ. eigenvalues -- -0.45310 -0.45144 -0.43988 -0.40847 -0.39752 Alpha occ. eigenvalues -- -0.38848 -0.37953 -0.36268 -0.35121 -0.34583 Alpha occ. eigenvalues -- -0.32851 -0.32252 -0.31725 -0.27465 -0.19648 Alpha occ. eigenvalues -- -0.19051 Alpha virt. eigenvalues -- -0.00462 0.01543 0.08100 0.10931 0.11268 Alpha virt. eigenvalues -- 0.11965 0.13058 0.13383 0.14566 0.15451 Alpha virt. eigenvalues -- 0.16965 0.17165 0.17519 0.18002 0.19724 Alpha virt. eigenvalues -- 0.20300 0.21250 0.24290 0.24319 0.24789 Alpha virt. eigenvalues -- 0.30577 0.31743 0.32867 0.37584 0.43552 Alpha virt. eigenvalues -- 0.47078 0.48268 0.48732 0.50573 0.53041 Alpha virt. eigenvalues -- 0.53409 0.54682 0.57017 0.57365 0.58250 Alpha virt. eigenvalues -- 0.58292 0.60597 0.62645 0.64669 0.65172 Alpha virt. eigenvalues -- 0.68028 0.69178 0.72548 0.73815 0.74712 Alpha virt. eigenvalues -- 0.76306 0.80486 0.81303 0.82474 0.83568 Alpha virt. eigenvalues -- 0.84781 0.84911 0.85911 0.86660 0.88229 Alpha virt. eigenvalues -- 0.88805 0.89108 0.89725 0.90402 0.91950 Alpha virt. eigenvalues -- 0.95055 0.96228 0.97337 0.98561 1.01136 Alpha virt. eigenvalues -- 1.05343 1.07610 1.12044 1.12967 1.14032 Alpha virt. eigenvalues -- 1.14810 1.19961 1.20299 1.25152 1.28997 Alpha virt. eigenvalues -- 1.31434 1.32932 1.39992 1.41503 1.44140 Alpha virt. eigenvalues -- 1.46298 1.48673 1.53314 1.56384 1.58416 Alpha virt. eigenvalues -- 1.62901 1.64401 1.67987 1.73242 1.74685 Alpha virt. eigenvalues -- 1.75980 1.79215 1.85800 1.87090 1.89381 Alpha virt. eigenvalues -- 1.89864 1.94417 1.96128 1.96313 1.98887 Alpha virt. eigenvalues -- 2.01315 2.01546 2.02324 2.05924 2.07781 Alpha virt. eigenvalues -- 2.09881 2.11357 2.18125 2.18375 2.23784 Alpha virt. eigenvalues -- 2.26189 2.27820 2.27962 2.31628 2.31861 Alpha virt. eigenvalues -- 2.37239 2.41459 2.44860 2.45989 2.46407 Alpha virt. eigenvalues -- 2.48233 2.51089 2.55042 2.59078 2.63366 Alpha virt. eigenvalues -- 2.64874 2.67413 2.69191 2.70151 2.75475 Alpha virt. eigenvalues -- 2.76761 2.80345 2.88868 2.89673 2.94339 Alpha virt. eigenvalues -- 3.13275 3.13758 4.01190 4.12431 4.12773 Alpha virt. eigenvalues -- 4.22313 4.28835 4.36076 4.37991 4.44862 Alpha virt. eigenvalues -- 4.50900 4.60326 4.87095 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.863782 0.567545 -0.040451 0.513838 -0.014282 -0.000241 2 C 0.567545 4.996768 -0.023076 -0.040454 0.108687 -0.025387 3 C -0.040451 -0.023076 4.996723 0.567577 -0.005099 0.001566 4 C 0.513838 -0.040454 0.567577 4.863710 -0.027133 0.001155 5 C -0.014282 0.108687 -0.005099 -0.027133 4.925812 0.363413 6 H -0.000241 -0.025387 0.001566 0.001155 0.363413 0.566953 7 C -0.027144 -0.005098 0.108672 -0.014271 0.511389 -0.045550 8 H 0.001156 0.001566 -0.025383 -0.000242 -0.045550 -0.000242 9 H 0.007059 0.000197 0.361727 -0.038390 0.000944 -0.000045 10 H -0.038391 0.361729 0.000197 0.007059 -0.008927 0.000006 11 C -0.030121 -0.035088 0.371247 -0.024796 -0.008675 0.000177 12 H 0.000899 0.001627 -0.037713 0.003488 0.000464 -0.000511 13 H 0.001826 0.002207 -0.034288 -0.005803 0.000388 0.000014 14 C -0.024796 0.371229 -0.035094 -0.030114 -0.016337 -0.002063 15 H 0.003490 -0.037704 0.001631 0.000899 -0.005285 0.007909 16 H -0.005809 -0.034291 0.002203 0.001829 0.002106 -0.000275 17 O 0.001625 -0.020450 -0.000063 0.002493 0.232652 -0.034867 18 O 0.002496 -0.000064 -0.020439 0.001625 -0.040897 0.002095 19 C 0.002094 0.001062 0.001061 0.002093 -0.062511 0.005511 20 H 0.000173 -0.000104 -0.000104 0.000173 0.005054 0.000721 21 H -0.000027 0.000223 0.000223 -0.000027 0.005084 -0.000316 22 H -0.050072 0.005863 -0.049076 0.366953 0.000247 0.000012 23 H 0.366955 -0.049076 0.005862 -0.050070 0.000046 -0.000105 7 8 9 10 11 12 1 C -0.027144 0.001156 0.007059 -0.038391 -0.030121 0.000899 2 C -0.005098 0.001566 0.000197 0.361729 -0.035088 0.001627 3 C 0.108672 -0.025383 0.361727 0.000197 0.371247 -0.037713 4 C -0.014271 -0.000242 -0.038390 0.007059 -0.024796 0.003488 5 C 0.511389 -0.045550 0.000944 -0.008927 -0.008675 0.000464 6 H -0.045550 -0.000242 -0.000045 0.000006 0.000177 -0.000511 7 C 4.925804 0.363412 -0.008923 0.000945 -0.016324 -0.005291 8 H 0.363412 0.566938 0.000007 -0.000045 -0.002068 0.007915 9 H -0.008923 0.000007 0.610159 -0.000003 -0.053193 -0.001210 10 H 0.000945 -0.000045 -0.000003 0.610153 0.005215 -0.000165 11 C -0.016324 -0.002068 -0.053193 0.005215 5.075082 0.356907 12 H -0.005291 0.007915 -0.001210 -0.000165 0.356907 0.625260 13 H 0.002106 -0.000275 -0.000543 -0.000109 0.368640 -0.043452 14 C -0.008678 0.000178 0.005215 -0.053189 0.329148 -0.028743 15 H 0.000464 -0.000510 -0.000165 -0.001213 -0.028745 -0.011487 16 H 0.000388 0.000014 -0.000109 -0.000541 -0.035155 0.004712 17 O -0.040895 0.002095 -0.000014 0.000695 0.000172 -0.000004 18 O 0.232657 -0.034864 0.000694 -0.000014 0.000366 0.000142 19 C -0.062513 0.005511 -0.000074 -0.000074 0.000003 -0.000011 20 H 0.005052 0.000721 0.000000 0.000000 0.000003 0.000001 21 H 0.005086 -0.000316 0.000003 0.000003 -0.000003 -0.000001 22 H 0.000047 -0.000105 -0.007911 -0.000146 0.005622 -0.000185 23 H 0.000247 0.000012 -0.000146 -0.007911 -0.000116 0.000016 13 14 15 16 17 18 1 C 0.001826 -0.024796 0.003490 -0.005809 0.001625 0.002496 2 C 0.002207 0.371229 -0.037704 -0.034291 -0.020450 -0.000064 3 C -0.034288 -0.035094 0.001631 0.002203 -0.000063 -0.020439 4 C -0.005803 -0.030114 0.000899 0.001829 0.002493 0.001625 5 C 0.000388 -0.016337 -0.005285 0.002106 0.232652 -0.040897 6 H 0.000014 -0.002063 0.007909 -0.000275 -0.034867 0.002095 7 C 0.002106 -0.008678 0.000464 0.000388 -0.040895 0.232657 8 H -0.000275 0.000178 -0.000510 0.000014 0.002095 -0.034864 9 H -0.000543 0.005215 -0.000165 -0.000109 -0.000014 0.000694 10 H -0.000109 -0.053189 -0.001213 -0.000541 0.000695 -0.000014 11 C 0.368640 0.329148 -0.028745 -0.035155 0.000172 0.000366 12 H -0.043452 -0.028743 -0.011487 0.004712 -0.000004 0.000142 13 H 0.601477 -0.035154 0.004710 -0.010679 -0.000001 -0.000024 14 C -0.035154 5.075086 0.356915 0.368641 0.000367 0.000172 15 H 0.004710 0.356915 0.625235 -0.043447 0.000142 -0.000004 16 H -0.010679 0.368641 -0.043447 0.601472 -0.000024 -0.000001 17 O -0.000001 0.000367 0.000142 -0.000024 8.198892 -0.046012 18 O -0.000024 0.000172 -0.000004 -0.000001 -0.046012 8.198834 19 C 0.000000 0.000003 -0.000011 0.000000 0.265659 0.265679 20 H 0.000000 0.000003 0.000001 0.000000 -0.050465 -0.050470 21 H 0.000000 -0.000003 -0.000001 0.000000 -0.034085 -0.034085 22 H -0.000064 -0.000116 0.000016 -0.000002 -0.000013 0.000454 23 H -0.000002 0.005622 -0.000185 -0.000064 0.000455 -0.000013 19 20 21 22 23 1 C 0.002094 0.000173 -0.000027 -0.050072 0.366955 2 C 0.001062 -0.000104 0.000223 0.005863 -0.049076 3 C 0.001061 -0.000104 0.000223 -0.049076 0.005862 4 C 0.002093 0.000173 -0.000027 0.366953 -0.050070 5 C -0.062511 0.005054 0.005084 0.000247 0.000046 6 H 0.005511 0.000721 -0.000316 0.000012 -0.000105 7 C -0.062513 0.005052 0.005086 0.000047 0.000247 8 H 0.005511 0.000721 -0.000316 -0.000105 0.000012 9 H -0.000074 0.000000 0.000003 -0.007911 -0.000146 10 H -0.000074 0.000000 0.000003 -0.000146 -0.007911 11 C 0.000003 0.000003 -0.000003 0.005622 -0.000116 12 H -0.000011 0.000001 -0.000001 -0.000185 0.000016 13 H 0.000000 0.000000 0.000000 -0.000064 -0.000002 14 C 0.000003 0.000003 -0.000003 -0.000116 0.005622 15 H -0.000011 0.000001 -0.000001 0.000016 -0.000185 16 H 0.000000 0.000000 0.000000 -0.000002 -0.000064 17 O 0.265659 -0.050465 -0.034085 -0.000013 0.000455 18 O 0.265679 -0.050470 -0.034085 0.000454 -0.000013 19 C 4.653391 0.344927 0.370047 0.000109 0.000109 20 H 0.344927 0.685944 -0.067652 0.000002 0.000002 21 H 0.370047 -0.067652 0.603093 0.000088 0.000088 22 H 0.000109 0.000002 0.000088 0.612039 -0.007056 23 H 0.000109 0.000002 0.000088 -0.007056 0.612034 Mulliken charges: 1 1 C -0.101604 2 C -0.147911 3 C -0.147904 4 C -0.101591 5 C 0.078410 6 H 0.160068 7 C 0.078418 8 H 0.160075 9 H 0.124721 10 H 0.124727 11 C -0.278298 12 H 0.127342 13 H 0.149024 14 C -0.278291 15 H 0.127347 16 H 0.149030 17 O -0.478354 18 O -0.478329 19 C 0.207932 20 H 0.126019 21 H 0.152576 22 H 0.123297 23 H 0.123297 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.021692 2 C -0.023184 3 C -0.023183 4 C 0.021706 5 C 0.238478 7 C 0.238493 11 C -0.001932 14 C -0.001914 17 O -0.478354 18 O -0.478329 19 C 0.486527 Electronic spatial extent (au): = 1485.1566 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1277 Y= 0.0002 Z= -1.0839 Tot= 1.0914 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5580 YY= -66.3031 ZZ= -62.1438 XY= -0.0003 XZ= -2.8247 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4437 YY= -2.3015 ZZ= 1.8579 XY= -0.0003 XZ= -2.8247 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -28.7683 YYY= 0.0011 ZZZ= -0.9047 XYY= 4.0792 XXY= 0.0009 XXZ= 0.4504 XZZ= -11.0206 YZZ= 0.0005 YYZ= -2.8065 XYZ= 0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.8848 YYYY= -453.5199 ZZZZ= -374.8242 XXXY= -0.0028 XXXZ= -18.8567 YYYX= 0.0013 YYYZ= 0.0001 ZZZX= -10.3955 ZZZY= 0.0028 XXYY= -281.2193 XXZZ= -255.2259 YYZZ= -134.5011 XXYZ= -0.0022 YYXZ= -1.1868 ZZXY= -0.0001 N-N= 6.491464082750D+02 E-N=-2.463400532613D+03 KE= 4.958692726861D+02 1|1| IMPERIAL COLLEGE-CHWS-117|FTS|RB3LYP|6-31G(d)|C9H12O2|DK1814|01-F eb-2017|0||# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connecti vity integral=grid=ultrafine||Title Card Required||0,1|C,0.7852457616, -0.7064011139,1.5287236121|C,1.1079964613,-1.3663493596,0.3572423961|C ,1.1076222728,1.3664367956,0.3588315371|C,0.7850706733,0.705033649,1.5 295385847|C,-0.7164068038,-0.6913144757,-0.8716899912|H,-0.3882729065, -1.3452246697,-1.6680350863|C,-0.7167678621,0.6920836739,-0.8708268912 |H,-0.3889246636,1.3472327966,-1.6662678369|H,0.9700508395,2.445390941 2,0.3069256403|H,0.9707532881,-2.4452845271,0.3040979012|C,2.115405128 9,0.7795737542,-0.6076405571|H,1.9439028241,1.1729328093,-1.6186635783 |H,3.1126552547,1.1407455948,-0.3208623071|C,2.1158089981,-0.778086471 1,-0.6083503633|H,1.9448896501,-1.1706020521,-1.6197966767|H,3.1131326 945,-1.1390012419,-0.3215051595|O,-1.7802368682,-1.1444471776,-0.09516 07441|O,-1.7807893865,1.143658143,-0.093662368|C,-2.5787136502,-0.0007 255428,0.1737416932|H,-3.467693699,-0.0004947803,-0.4817677796|H,-2.87 68556868,-0.0015112641,1.225886827|H,0.3182115479,1.244127717,2.350001 4204|H,0.3184841316,-1.2465561989,2.3485427273||Version=EM64W-G09RevD. 01|State=1-A|HF=-500.4905865|RMSD=3.890e-009|RMSF=4.131e-006|Dipole=0. 062368,0.0003641,-0.4248355|Quadrupole=0.4501267,-1.7111109,1.2609842, 0.0016778,-2.1265777,-0.0024849|PG=C01 [X(C9H12O2)]||@ SACRED COWS MAKE GREAT HAMBURGERS -- ROBERT REISNER Job cpu time: 0 days 0 hours 31 minutes 23.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 01 15:23:50 2017. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,11=1,29=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=1,25=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; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\ex2endoTSb3lyp.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.7852457616,-0.7064011139,1.5287236121 C,0,1.1079964613,-1.3663493596,0.3572423961 C,0,1.1076222728,1.3664367956,0.3588315371 C,0,0.7850706733,0.705033649,1.5295385847 C,0,-0.7164068038,-0.6913144757,-0.8716899912 H,0,-0.3882729065,-1.3452246697,-1.6680350863 C,0,-0.7167678621,0.6920836739,-0.8708268912 H,0,-0.3889246636,1.3472327966,-1.6662678369 H,0,0.9700508395,2.4453909412,0.3069256403 H,0,0.9707532881,-2.4452845271,0.3040979012 C,0,2.1154051289,0.7795737542,-0.6076405571 H,0,1.9439028241,1.1729328093,-1.6186635783 H,0,3.1126552547,1.1407455948,-0.3208623071 C,0,2.1158089981,-0.7780864711,-0.6083503633 H,0,1.9448896501,-1.1706020521,-1.6197966767 H,0,3.1131326945,-1.1390012419,-0.3215051595 O,0,-1.7802368682,-1.1444471776,-0.0951607441 O,0,-1.7807893865,1.143658143,-0.093662368 C,0,-2.5787136502,-0.0007255428,0.1737416932 H,0,-3.467693699,-0.0004947803,-0.4817677796 H,0,-2.8768556868,-0.0015112641,1.225886827 H,0,0.3182115479,1.244127717,2.3500014204 H,0,0.3184841316,-1.2465561989,2.3485427273 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3828 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4114 calculate D2E/DX2 analytically ! ! R3 R(1,23) 1.0871 calculate D2E/DX2 analytically ! ! R4 R(2,5) 2.301 calculate D2E/DX2 analytically ! ! R5 R(2,10) 1.0889 calculate D2E/DX2 analytically ! ! R6 R(2,14) 1.5146 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3828 calculate D2E/DX2 analytically ! ! R8 R(3,7) 2.3011 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.0889 calculate D2E/DX2 analytically ! ! R10 R(3,11) 1.5146 calculate D2E/DX2 analytically ! ! R11 R(4,22) 1.0871 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.0814 calculate D2E/DX2 analytically ! ! R13 R(5,7) 1.3834 calculate D2E/DX2 analytically ! ! R14 R(5,17) 1.3929 calculate D2E/DX2 analytically ! ! R15 R(7,8) 1.0814 calculate D2E/DX2 analytically ! ! R16 R(7,18) 1.3929 calculate D2E/DX2 analytically ! ! R17 R(11,12) 1.0983 calculate D2E/DX2 analytically ! ! R18 R(11,13) 1.0987 calculate D2E/DX2 analytically ! ! R19 R(11,14) 1.5577 calculate D2E/DX2 analytically ! ! R20 R(14,15) 1.0983 calculate D2E/DX2 analytically ! ! R21 R(14,16) 1.0987 calculate D2E/DX2 analytically ! ! R22 R(17,19) 1.4206 calculate D2E/DX2 analytically ! ! R23 R(18,19) 1.4205 calculate D2E/DX2 analytically ! ! R24 R(19,20) 1.1045 calculate D2E/DX2 analytically ! ! R25 R(19,21) 1.0936 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.5406 calculate D2E/DX2 analytically ! ! A2 A(2,1,23) 120.1314 calculate D2E/DX2 analytically ! ! A3 A(4,1,23) 119.762 calculate D2E/DX2 analytically ! ! A4 A(1,2,5) 97.3195 calculate D2E/DX2 analytically ! ! A5 A(1,2,10) 119.0003 calculate D2E/DX2 analytically ! ! A6 A(1,2,14) 120.6664 calculate D2E/DX2 analytically ! ! A7 A(5,2,10) 99.4787 calculate D2E/DX2 analytically ! ! A8 A(5,2,14) 94.1945 calculate D2E/DX2 analytically ! ! A9 A(10,2,14) 115.9491 calculate D2E/DX2 analytically ! ! A10 A(4,3,7) 97.3141 calculate D2E/DX2 analytically ! ! A11 A(4,3,9) 119.001 calculate D2E/DX2 analytically ! ! A12 A(4,3,11) 120.6711 calculate D2E/DX2 analytically ! ! A13 A(7,3,9) 99.4818 calculate D2E/DX2 analytically ! ! A14 A(7,3,11) 94.1859 calculate D2E/DX2 analytically ! ! A15 A(9,3,11) 115.9482 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 118.5418 calculate D2E/DX2 analytically ! ! A17 A(1,4,22) 119.7621 calculate D2E/DX2 analytically ! ! A18 A(3,4,22) 120.1304 calculate D2E/DX2 analytically ! ! A19 A(2,5,6) 88.5859 calculate D2E/DX2 analytically ! ! A20 A(2,5,7) 107.0523 calculate D2E/DX2 analytically ! ! A21 A(2,5,17) 102.2621 calculate D2E/DX2 analytically ! ! A22 A(6,5,7) 127.245 calculate D2E/DX2 analytically ! ! A23 A(6,5,17) 116.4606 calculate D2E/DX2 analytically ! ! A24 A(7,5,17) 108.9521 calculate D2E/DX2 analytically ! ! A25 A(3,7,5) 107.0484 calculate D2E/DX2 analytically ! ! A26 A(3,7,8) 88.577 calculate D2E/DX2 analytically ! ! A27 A(3,7,18) 102.2676 calculate D2E/DX2 analytically ! ! A28 A(5,7,8) 127.2501 calculate D2E/DX2 analytically ! ! A29 A(5,7,18) 108.9507 calculate D2E/DX2 analytically ! ! A30 A(8,7,18) 116.4615 calculate D2E/DX2 analytically ! ! A31 A(3,11,12) 110.164 calculate D2E/DX2 analytically ! ! A32 A(3,11,13) 108.0592 calculate D2E/DX2 analytically ! ! A33 A(3,11,14) 112.8255 calculate D2E/DX2 analytically ! ! A34 A(12,11,13) 105.3231 calculate D2E/DX2 analytically ! ! A35 A(12,11,14) 110.9631 calculate D2E/DX2 analytically ! ! A36 A(13,11,14) 109.184 calculate D2E/DX2 analytically ! ! A37 A(2,14,11) 112.8254 calculate D2E/DX2 analytically ! ! A38 A(2,14,15) 110.1658 calculate D2E/DX2 analytically ! ! A39 A(2,14,16) 108.0569 calculate D2E/DX2 analytically ! ! A40 A(11,14,15) 110.9625 calculate D2E/DX2 analytically ! ! A41 A(11,14,16) 109.1839 calculate D2E/DX2 analytically ! ! A42 A(15,14,16) 105.3245 calculate D2E/DX2 analytically ! ! A43 A(5,17,19) 105.8377 calculate D2E/DX2 analytically ! ! A44 A(7,18,19) 105.8401 calculate D2E/DX2 analytically ! ! A45 A(17,19,18) 107.2928 calculate D2E/DX2 analytically ! ! A46 A(17,19,20) 109.8906 calculate D2E/DX2 analytically ! ! A47 A(17,19,21) 109.5596 calculate D2E/DX2 analytically ! ! A48 A(18,19,20) 109.89 calculate D2E/DX2 analytically ! ! A49 A(18,19,21) 109.5627 calculate D2E/DX2 analytically ! ! A50 A(20,19,21) 110.5831 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,5) -66.0263 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,10) -171.158 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,14) 33.2908 calculate D2E/DX2 analytically ! ! D4 D(23,1,2,5) 99.6747 calculate D2E/DX2 analytically ! ! D5 D(23,1,2,10) -5.4569 calculate D2E/DX2 analytically ! ! D6 D(23,1,2,14) -161.0081 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 0.0015 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,22) 165.7578 calculate D2E/DX2 analytically ! ! D9 D(23,1,4,3) -165.7538 calculate D2E/DX2 analytically ! ! D10 D(23,1,4,22) 0.0025 calculate D2E/DX2 analytically ! ! D11 D(1,2,5,6) -174.1789 calculate D2E/DX2 analytically ! ! D12 D(1,2,5,7) 57.0892 calculate D2E/DX2 analytically ! ! D13 D(1,2,5,17) -57.3866 calculate D2E/DX2 analytically ! ! D14 D(10,2,5,6) -53.0471 calculate D2E/DX2 analytically ! ! D15 D(10,2,5,7) 178.2211 calculate D2E/DX2 analytically ! ! D16 D(10,2,5,17) 63.7452 calculate D2E/DX2 analytically ! ! D17 D(14,2,5,6) 64.1508 calculate D2E/DX2 analytically ! ! D18 D(14,2,5,7) -64.5811 calculate D2E/DX2 analytically ! ! D19 D(14,2,5,17) -179.0569 calculate D2E/DX2 analytically ! ! D20 D(1,2,14,11) -31.5556 calculate D2E/DX2 analytically ! ! D21 D(1,2,14,15) -156.1714 calculate D2E/DX2 analytically ! ! D22 D(1,2,14,16) 89.2552 calculate D2E/DX2 analytically ! ! D23 D(5,2,14,11) 69.514 calculate D2E/DX2 analytically ! ! D24 D(5,2,14,15) -55.1018 calculate D2E/DX2 analytically ! ! D25 D(5,2,14,16) -169.6752 calculate D2E/DX2 analytically ! ! D26 D(10,2,14,11) 172.1835 calculate D2E/DX2 analytically ! ! D27 D(10,2,14,15) 47.5677 calculate D2E/DX2 analytically ! ! D28 D(10,2,14,16) -67.0057 calculate D2E/DX2 analytically ! ! D29 D(7,3,4,1) 66.0221 calculate D2E/DX2 analytically ! ! D30 D(7,3,4,22) -99.6803 calculate D2E/DX2 analytically ! ! D31 D(9,3,4,1) 171.1543 calculate D2E/DX2 analytically ! ! D32 D(9,3,4,22) 5.4519 calculate D2E/DX2 analytically ! ! D33 D(11,3,4,1) -33.2826 calculate D2E/DX2 analytically ! ! D34 D(11,3,4,22) 161.0151 calculate D2E/DX2 analytically ! ! D35 D(4,3,7,5) -57.1019 calculate D2E/DX2 analytically ! ! D36 D(4,3,7,8) 174.1649 calculate D2E/DX2 analytically ! ! D37 D(4,3,7,18) 57.3732 calculate D2E/DX2 analytically ! ! D38 D(9,3,7,5) -178.2338 calculate D2E/DX2 analytically ! ! D39 D(9,3,7,8) 53.033 calculate D2E/DX2 analytically ! ! D40 D(9,3,7,18) -63.7586 calculate D2E/DX2 analytically ! ! D41 D(11,3,7,5) 64.5706 calculate D2E/DX2 analytically ! ! D42 D(11,3,7,8) -64.1625 calculate D2E/DX2 analytically ! ! D43 D(11,3,7,18) 179.0458 calculate D2E/DX2 analytically ! ! D44 D(4,3,11,12) 156.1398 calculate D2E/DX2 analytically ! ! D45 D(4,3,11,13) -89.288 calculate D2E/DX2 analytically ! ! D46 D(4,3,11,14) 31.5246 calculate D2E/DX2 analytically ! ! D47 D(7,3,11,12) 55.081 calculate D2E/DX2 analytically ! ! D48 D(7,3,11,13) 169.6532 calculate D2E/DX2 analytically ! ! D49 D(7,3,11,14) -69.5343 calculate D2E/DX2 analytically ! ! D50 D(9,3,11,12) -47.5874 calculate D2E/DX2 analytically ! ! D51 D(9,3,11,13) 66.9848 calculate D2E/DX2 analytically ! ! D52 D(9,3,11,14) -172.2026 calculate D2E/DX2 analytically ! ! D53 D(2,5,7,3) 0.0074 calculate D2E/DX2 analytically ! ! D54 D(2,5,7,8) 101.5769 calculate D2E/DX2 analytically ! ! D55 D(2,5,7,18) -109.8862 calculate D2E/DX2 analytically ! ! D56 D(6,5,7,3) -101.5748 calculate D2E/DX2 analytically ! ! D57 D(6,5,7,8) -0.0054 calculate D2E/DX2 analytically ! ! D58 D(6,5,7,18) 148.5316 calculate D2E/DX2 analytically ! ! D59 D(17,5,7,3) 109.8973 calculate D2E/DX2 analytically ! ! D60 D(17,5,7,8) -148.5333 calculate D2E/DX2 analytically ! ! D61 D(17,5,7,18) 0.0036 calculate D2E/DX2 analytically ! ! D62 D(2,5,17,19) 123.7884 calculate D2E/DX2 analytically ! ! D63 D(6,5,17,19) -141.6249 calculate D2E/DX2 analytically ! ! D64 D(7,5,17,19) 10.714 calculate D2E/DX2 analytically ! ! D65 D(3,7,18,19) -123.7923 calculate D2E/DX2 analytically ! ! D66 D(5,7,18,19) -10.7204 calculate D2E/DX2 analytically ! ! D67 D(8,7,18,19) 141.6281 calculate D2E/DX2 analytically ! ! D68 D(3,11,14,2) 0.0197 calculate D2E/DX2 analytically ! ! D69 D(3,11,14,15) 124.1989 calculate D2E/DX2 analytically ! ! D70 D(3,11,14,16) -120.1461 calculate D2E/DX2 analytically ! ! D71 D(12,11,14,2) -124.1577 calculate D2E/DX2 analytically ! ! D72 D(12,11,14,15) 0.0215 calculate D2E/DX2 analytically ! ! D73 D(12,11,14,16) 115.6765 calculate D2E/DX2 analytically ! ! D74 D(13,11,14,2) 120.1886 calculate D2E/DX2 analytically ! ! D75 D(13,11,14,15) -115.6322 calculate D2E/DX2 analytically ! ! D76 D(13,11,14,16) 0.0227 calculate D2E/DX2 analytically ! ! D77 D(5,17,19,18) -17.259 calculate D2E/DX2 analytically ! ! D78 D(5,17,19,20) 102.1847 calculate D2E/DX2 analytically ! ! D79 D(5,17,19,21) -136.126 calculate D2E/DX2 analytically ! ! D80 D(7,18,19,17) 17.2615 calculate D2E/DX2 analytically ! ! D81 D(7,18,19,20) -102.1825 calculate D2E/DX2 analytically ! ! D82 D(7,18,19,21) 136.1265 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.785246 -0.706401 1.528724 2 6 0 1.107996 -1.366349 0.357242 3 6 0 1.107622 1.366437 0.358832 4 6 0 0.785071 0.705034 1.529539 5 6 0 -0.716407 -0.691314 -0.871690 6 1 0 -0.388273 -1.345225 -1.668035 7 6 0 -0.716768 0.692084 -0.870827 8 1 0 -0.388925 1.347233 -1.666268 9 1 0 0.970051 2.445391 0.306926 10 1 0 0.970753 -2.445285 0.304098 11 6 0 2.115405 0.779574 -0.607641 12 1 0 1.943903 1.172933 -1.618664 13 1 0 3.112655 1.140746 -0.320862 14 6 0 2.115809 -0.778086 -0.608350 15 1 0 1.944890 -1.170602 -1.619797 16 1 0 3.113133 -1.139001 -0.321505 17 8 0 -1.780237 -1.144447 -0.095161 18 8 0 -1.780789 1.143658 -0.093662 19 6 0 -2.578714 -0.000726 0.173742 20 1 0 -3.467694 -0.000495 -0.481768 21 1 0 -2.876856 -0.001511 1.225887 22 1 0 0.318212 1.244128 2.350001 23 1 0 0.318484 -1.246556 2.348543 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382775 0.000000 3 C 2.401922 2.732787 0.000000 4 C 1.411435 2.401913 1.382768 0.000000 5 C 2.831461 2.300955 3.012575 3.157550 0.000000 6 H 3.464752 2.518138 3.701216 3.975522 1.081405 7 C 3.157475 3.012485 2.301133 2.831509 1.383398 8 H 3.975432 3.701202 2.518144 3.464659 2.212300 9 H 3.385371 3.814567 1.088927 2.134911 3.751292 10 H 2.134909 1.088927 3.814571 3.385364 2.702850 11 C 2.922584 2.559464 1.514630 2.518508 3.201936 12 H 3.844532 3.324289 2.155759 3.387181 3.333262 13 H 3.499965 3.280855 2.129103 3.005242 4.280370 14 C 2.518456 1.514632 2.559465 2.922512 2.845755 15 H 3.387246 2.155781 3.324538 3.844672 2.805687 16 H 3.004920 2.129074 3.280572 3.499529 3.894676 17 O 3.067668 2.931860 3.853619 3.555423 1.392861 18 O 3.555192 3.853380 2.932116 3.067704 2.259505 19 C 3.694615 3.935789 3.936047 3.694770 2.244555 20 H 4.756876 4.848344 4.848569 4.757008 2.863364 21 H 3.741600 4.300741 4.301062 3.741806 3.089206 22 H 2.167298 3.377786 2.145434 1.087078 3.898162 23 H 1.087077 2.145450 3.377784 2.167296 3.427709 6 7 8 9 10 6 H 0.000000 7 C 2.212256 0.000000 8 H 2.692458 1.081401 0.000000 9 H 4.484895 2.703062 2.635576 0.000000 10 H 2.635601 3.751167 4.484892 4.890676 0.000000 11 C 3.450740 2.845721 2.777516 2.218832 3.541356 12 H 3.432579 2.805289 2.339814 2.505081 4.211357 13 H 4.500158 3.894642 3.756836 2.585918 4.223498 14 C 2.777590 3.202153 3.451067 3.541370 2.218843 15 H 2.340185 3.333913 3.433415 4.211648 2.505020 16 H 3.757062 4.280510 4.500461 4.223221 2.586029 17 O 2.109931 2.259529 3.257698 4.540120 3.069126 18 O 3.257651 1.392855 2.109933 3.069544 4.539792 19 C 3.161938 2.244538 3.161930 4.312187 4.311795 20 H 3.563476 2.863324 3.563457 5.128155 5.127806 21 H 4.046405 3.089217 4.046414 4.650861 4.650357 22 H 4.832027 3.427779 4.079349 2.458066 4.268875 23 H 4.079478 3.898001 4.831860 4.268866 2.458080 11 12 13 14 15 11 C 0.000000 12 H 1.098322 0.000000 13 H 1.098724 1.746799 0.000000 14 C 1.557660 2.203806 2.181346 0.000000 15 H 2.203797 2.343535 2.897108 1.098319 0.000000 16 H 2.181344 2.897371 2.279747 1.098724 1.746812 17 O 4.374988 4.643331 5.404946 3.946740 4.025142 18 O 3.946779 4.024900 4.898717 4.375098 4.643875 19 C 4.822258 5.004423 5.825742 4.822292 5.004835 20 H 5.638736 5.652861 6.680517 5.638810 5.653346 21 H 5.375368 5.719309 6.290582 5.375332 5.719608 22 H 3.491899 4.289317 3.866926 4.009059 4.923038 23 H 4.009133 4.922869 4.542282 3.491856 4.289368 16 17 18 19 20 16 H 0.000000 17 O 4.898605 0.000000 18 O 5.404898 2.288106 0.000000 19 C 5.825638 1.420554 1.420494 0.000000 20 H 6.680506 2.074995 2.074936 1.104526 0.000000 21 H 6.290331 2.062533 2.062519 1.093572 1.806979 22 H 4.541788 4.010934 3.222948 3.831180 4.888873 23 H 3.866624 3.222847 4.010541 3.830876 4.888606 21 22 23 21 H 0.000000 22 H 3.608837 0.000000 23 H 3.608419 2.490684 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 0.813549 -0.705583 1.466811 2 6 0 1.102697 -1.366370 0.287056 3 6 0 1.102977 1.366417 0.286863 4 6 0 0.813711 0.705852 1.466705 5 6 0 -0.755776 -0.691693 -0.889924 6 1 0 -0.450574 -1.346199 -1.694852 7 6 0 -0.755804 0.691705 -0.889958 8 1 0 -0.450576 1.346259 -1.694833 9 1 0 0.964225 2.445370 0.238183 10 1 0 0.963758 -2.445306 0.238545 11 6 0 2.082729 0.778683 -0.707501 12 1 0 1.882623 1.171427 -1.713494 13 1 0 3.087813 1.139801 -0.449444 14 6 0 2.082765 -0.778977 -0.707200 15 1 0 1.883056 -1.172108 -1.713117 16 1 0 3.087765 -1.139946 -0.448604 17 8 0 -1.797187 -1.144065 -0.083150 18 8 0 -1.797187 1.144041 -0.083137 19 6 0 -2.587437 0.000024 0.207607 20 1 0 -3.494704 0.000043 -0.422349 21 1 0 -2.855529 -0.000006 1.267808 22 1 0 0.370500 1.245592 2.299762 23 1 0 0.370176 -1.245093 2.299931 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534089 0.9990640 0.9274409 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 649.1464082750 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= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\ex2endoTSb3lyp.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=164757679. 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) = -500.490586539 A.U. after 1 cycles NFock= 1 Conv=0.19D-08 -V/T= 2.0093 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= 1.28D+02 6.57D+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= 2.61D+01 8.85D-01. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.79D-01 8.97D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 5.86D-04 4.58D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.07D-06 1.41D-04. 50 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 9.23D-10 2.85D-06. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 6.89D-13 1.05D-07. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 5.64D-16 3.32D-09. InvSVY: IOpt=1 It= 1 EMax= 3.02D-14 Solved reduced A of dimension 400 with 72 vectors. Isotropic polarizability for W= 0.000000 101.59 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 -- -19.16815 -19.16814 -10.28602 -10.23738 -10.23677 Alpha occ. eigenvalues -- -10.18578 -10.18561 -10.18500 -10.18498 -10.16918 Alpha occ. eigenvalues -- -10.16869 -1.10211 -1.00641 -0.83058 -0.76110 Alpha occ. eigenvalues -- -0.73599 -0.72996 -0.64146 -0.60785 -0.60673 Alpha occ. eigenvalues -- -0.58530 -0.52881 -0.50067 -0.49469 -0.47084 Alpha occ. eigenvalues -- -0.45310 -0.45144 -0.43988 -0.40847 -0.39752 Alpha occ. eigenvalues -- -0.38848 -0.37953 -0.36268 -0.35121 -0.34583 Alpha occ. eigenvalues -- -0.32851 -0.32252 -0.31725 -0.27465 -0.19648 Alpha occ. eigenvalues -- -0.19051 Alpha virt. eigenvalues -- -0.00462 0.01543 0.08100 0.10931 0.11268 Alpha virt. eigenvalues -- 0.11965 0.13058 0.13383 0.14566 0.15451 Alpha virt. eigenvalues -- 0.16965 0.17165 0.17519 0.18002 0.19724 Alpha virt. eigenvalues -- 0.20300 0.21250 0.24290 0.24319 0.24789 Alpha virt. eigenvalues -- 0.30577 0.31743 0.32867 0.37584 0.43552 Alpha virt. eigenvalues -- 0.47078 0.48268 0.48732 0.50573 0.53041 Alpha virt. eigenvalues -- 0.53409 0.54682 0.57017 0.57365 0.58250 Alpha virt. eigenvalues -- 0.58292 0.60597 0.62645 0.64669 0.65172 Alpha virt. eigenvalues -- 0.68028 0.69178 0.72548 0.73815 0.74712 Alpha virt. eigenvalues -- 0.76306 0.80486 0.81303 0.82474 0.83568 Alpha virt. eigenvalues -- 0.84781 0.84911 0.85911 0.86660 0.88229 Alpha virt. eigenvalues -- 0.88805 0.89108 0.89725 0.90402 0.91950 Alpha virt. eigenvalues -- 0.95055 0.96228 0.97337 0.98561 1.01136 Alpha virt. eigenvalues -- 1.05343 1.07610 1.12044 1.12967 1.14032 Alpha virt. eigenvalues -- 1.14810 1.19961 1.20299 1.25152 1.28997 Alpha virt. eigenvalues -- 1.31434 1.32932 1.39992 1.41503 1.44140 Alpha virt. eigenvalues -- 1.46298 1.48673 1.53314 1.56384 1.58416 Alpha virt. eigenvalues -- 1.62901 1.64401 1.67987 1.73242 1.74685 Alpha virt. eigenvalues -- 1.75980 1.79215 1.85800 1.87090 1.89381 Alpha virt. eigenvalues -- 1.89864 1.94417 1.96128 1.96313 1.98887 Alpha virt. eigenvalues -- 2.01315 2.01546 2.02324 2.05924 2.07781 Alpha virt. eigenvalues -- 2.09881 2.11357 2.18125 2.18375 2.23784 Alpha virt. eigenvalues -- 2.26189 2.27820 2.27962 2.31628 2.31861 Alpha virt. eigenvalues -- 2.37239 2.41459 2.44860 2.45989 2.46407 Alpha virt. eigenvalues -- 2.48233 2.51089 2.55042 2.59078 2.63366 Alpha virt. eigenvalues -- 2.64874 2.67413 2.69191 2.70151 2.75475 Alpha virt. eigenvalues -- 2.76761 2.80345 2.88868 2.89673 2.94339 Alpha virt. eigenvalues -- 3.13275 3.13758 4.01190 4.12431 4.12773 Alpha virt. eigenvalues -- 4.22313 4.28835 4.36076 4.37991 4.44862 Alpha virt. eigenvalues -- 4.50900 4.60326 4.87095 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.863782 0.567545 -0.040451 0.513838 -0.014282 -0.000241 2 C 0.567545 4.996768 -0.023077 -0.040454 0.108687 -0.025387 3 C -0.040451 -0.023077 4.996723 0.567577 -0.005099 0.001566 4 C 0.513838 -0.040454 0.567577 4.863709 -0.027133 0.001155 5 C -0.014282 0.108687 -0.005099 -0.027133 4.925812 0.363413 6 H -0.000241 -0.025387 0.001566 0.001155 0.363413 0.566953 7 C -0.027144 -0.005098 0.108672 -0.014271 0.511389 -0.045550 8 H 0.001156 0.001566 -0.025383 -0.000242 -0.045550 -0.000242 9 H 0.007059 0.000197 0.361727 -0.038390 0.000944 -0.000045 10 H -0.038391 0.361728 0.000197 0.007059 -0.008927 0.000006 11 C -0.030121 -0.035088 0.371247 -0.024796 -0.008675 0.000177 12 H 0.000899 0.001627 -0.037713 0.003488 0.000464 -0.000511 13 H 0.001826 0.002207 -0.034288 -0.005803 0.000388 0.000014 14 C -0.024796 0.371229 -0.035094 -0.030114 -0.016337 -0.002063 15 H 0.003490 -0.037704 0.001631 0.000899 -0.005285 0.007909 16 H -0.005809 -0.034291 0.002203 0.001829 0.002106 -0.000275 17 O 0.001625 -0.020450 -0.000063 0.002493 0.232652 -0.034867 18 O 0.002496 -0.000064 -0.020439 0.001625 -0.040897 0.002095 19 C 0.002094 0.001062 0.001061 0.002093 -0.062511 0.005511 20 H 0.000173 -0.000104 -0.000104 0.000173 0.005054 0.000721 21 H -0.000027 0.000223 0.000223 -0.000027 0.005084 -0.000316 22 H -0.050072 0.005863 -0.049076 0.366953 0.000247 0.000012 23 H 0.366955 -0.049076 0.005862 -0.050070 0.000046 -0.000105 7 8 9 10 11 12 1 C -0.027144 0.001156 0.007059 -0.038391 -0.030121 0.000899 2 C -0.005098 0.001566 0.000197 0.361728 -0.035088 0.001627 3 C 0.108672 -0.025383 0.361727 0.000197 0.371247 -0.037713 4 C -0.014271 -0.000242 -0.038390 0.007059 -0.024796 0.003488 5 C 0.511389 -0.045550 0.000944 -0.008927 -0.008675 0.000464 6 H -0.045550 -0.000242 -0.000045 0.000006 0.000177 -0.000511 7 C 4.925804 0.363412 -0.008923 0.000945 -0.016324 -0.005291 8 H 0.363412 0.566938 0.000007 -0.000045 -0.002068 0.007915 9 H -0.008923 0.000007 0.610159 -0.000003 -0.053193 -0.001210 10 H 0.000945 -0.000045 -0.000003 0.610153 0.005215 -0.000165 11 C -0.016324 -0.002068 -0.053193 0.005215 5.075083 0.356907 12 H -0.005291 0.007915 -0.001210 -0.000165 0.356907 0.625260 13 H 0.002106 -0.000275 -0.000543 -0.000109 0.368640 -0.043452 14 C -0.008678 0.000178 0.005215 -0.053190 0.329148 -0.028743 15 H 0.000464 -0.000510 -0.000165 -0.001213 -0.028745 -0.011487 16 H 0.000388 0.000014 -0.000109 -0.000541 -0.035155 0.004712 17 O -0.040895 0.002095 -0.000014 0.000695 0.000172 -0.000004 18 O 0.232657 -0.034864 0.000694 -0.000014 0.000366 0.000142 19 C -0.062513 0.005511 -0.000074 -0.000074 0.000003 -0.000011 20 H 0.005052 0.000721 0.000000 0.000000 0.000003 0.000001 21 H 0.005086 -0.000316 0.000003 0.000003 -0.000003 -0.000001 22 H 0.000047 -0.000105 -0.007911 -0.000146 0.005622 -0.000185 23 H 0.000247 0.000012 -0.000146 -0.007911 -0.000116 0.000016 13 14 15 16 17 18 1 C 0.001826 -0.024796 0.003490 -0.005809 0.001625 0.002496 2 C 0.002207 0.371229 -0.037704 -0.034291 -0.020450 -0.000064 3 C -0.034288 -0.035094 0.001631 0.002203 -0.000063 -0.020439 4 C -0.005803 -0.030114 0.000899 0.001829 0.002493 0.001625 5 C 0.000388 -0.016337 -0.005285 0.002106 0.232652 -0.040897 6 H 0.000014 -0.002063 0.007909 -0.000275 -0.034867 0.002095 7 C 0.002106 -0.008678 0.000464 0.000388 -0.040895 0.232657 8 H -0.000275 0.000178 -0.000510 0.000014 0.002095 -0.034864 9 H -0.000543 0.005215 -0.000165 -0.000109 -0.000014 0.000694 10 H -0.000109 -0.053190 -0.001213 -0.000541 0.000695 -0.000014 11 C 0.368640 0.329148 -0.028745 -0.035155 0.000172 0.000366 12 H -0.043452 -0.028743 -0.011487 0.004712 -0.000004 0.000142 13 H 0.601477 -0.035154 0.004710 -0.010679 -0.000001 -0.000024 14 C -0.035154 5.075086 0.356915 0.368641 0.000367 0.000172 15 H 0.004710 0.356915 0.625235 -0.043447 0.000142 -0.000004 16 H -0.010679 0.368641 -0.043447 0.601472 -0.000024 -0.000001 17 O -0.000001 0.000367 0.000142 -0.000024 8.198892 -0.046012 18 O -0.000024 0.000172 -0.000004 -0.000001 -0.046012 8.198834 19 C 0.000000 0.000003 -0.000011 0.000000 0.265659 0.265679 20 H 0.000000 0.000003 0.000001 0.000000 -0.050465 -0.050470 21 H 0.000000 -0.000003 -0.000001 0.000000 -0.034085 -0.034085 22 H -0.000064 -0.000116 0.000016 -0.000002 -0.000013 0.000454 23 H -0.000002 0.005622 -0.000185 -0.000064 0.000455 -0.000013 19 20 21 22 23 1 C 0.002094 0.000173 -0.000027 -0.050072 0.366955 2 C 0.001062 -0.000104 0.000223 0.005863 -0.049076 3 C 0.001061 -0.000104 0.000223 -0.049076 0.005862 4 C 0.002093 0.000173 -0.000027 0.366953 -0.050070 5 C -0.062511 0.005054 0.005084 0.000247 0.000046 6 H 0.005511 0.000721 -0.000316 0.000012 -0.000105 7 C -0.062513 0.005052 0.005086 0.000047 0.000247 8 H 0.005511 0.000721 -0.000316 -0.000105 0.000012 9 H -0.000074 0.000000 0.000003 -0.007911 -0.000146 10 H -0.000074 0.000000 0.000003 -0.000146 -0.007911 11 C 0.000003 0.000003 -0.000003 0.005622 -0.000116 12 H -0.000011 0.000001 -0.000001 -0.000185 0.000016 13 H 0.000000 0.000000 0.000000 -0.000064 -0.000002 14 C 0.000003 0.000003 -0.000003 -0.000116 0.005622 15 H -0.000011 0.000001 -0.000001 0.000016 -0.000185 16 H 0.000000 0.000000 0.000000 -0.000002 -0.000064 17 O 0.265659 -0.050465 -0.034085 -0.000013 0.000455 18 O 0.265679 -0.050470 -0.034085 0.000454 -0.000013 19 C 4.653391 0.344927 0.370047 0.000109 0.000109 20 H 0.344927 0.685944 -0.067652 0.000002 0.000002 21 H 0.370047 -0.067652 0.603093 0.000088 0.000088 22 H 0.000109 0.000002 0.000088 0.612039 -0.007056 23 H 0.000109 0.000002 0.000088 -0.007056 0.612035 Mulliken charges: 1 1 C -0.101604 2 C -0.147911 3 C -0.147904 4 C -0.101591 5 C 0.078409 6 H 0.160068 7 C 0.078418 8 H 0.160075 9 H 0.124721 10 H 0.124727 11 C -0.278298 12 H 0.127342 13 H 0.149024 14 C -0.278291 15 H 0.127347 16 H 0.149030 17 O -0.478354 18 O -0.478329 19 C 0.207932 20 H 0.126019 21 H 0.152576 22 H 0.123297 23 H 0.123297 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.021693 2 C -0.023184 3 C -0.023183 4 C 0.021706 5 C 0.238477 7 C 0.238493 11 C -0.001932 14 C -0.001914 17 O -0.478354 18 O -0.478329 19 C 0.486527 APT charges: 1 1 C -0.068104 2 C 0.096394 3 C 0.096343 4 C -0.068008 5 C 0.311541 6 H 0.010286 7 C 0.311572 8 H 0.010283 9 H -0.023352 10 H -0.023343 11 C 0.094287 12 H -0.045916 13 H -0.051915 14 C 0.094285 15 H -0.045910 16 H -0.051920 17 O -0.647112 18 O -0.647169 19 C 0.812938 20 H -0.128393 21 H -0.052755 22 H 0.007984 23 H 0.007985 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.060118 2 C 0.073051 3 C 0.072991 4 C -0.060025 5 C 0.321827 7 C 0.321855 11 C -0.003544 14 C -0.003546 17 O -0.647112 18 O -0.647169 19 C 0.631790 Electronic spatial extent (au): = 1485.1566 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1277 Y= 0.0002 Z= -1.0839 Tot= 1.0914 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5580 YY= -66.3031 ZZ= -62.1438 XY= -0.0003 XZ= -2.8247 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4437 YY= -2.3015 ZZ= 1.8579 XY= -0.0003 XZ= -2.8247 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -28.7683 YYY= 0.0011 ZZZ= -0.9047 XYY= 4.0792 XXY= 0.0009 XXZ= 0.4504 XZZ= -11.0206 YZZ= 0.0005 YYZ= -2.8065 XYZ= 0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.8848 YYYY= -453.5199 ZZZZ= -374.8242 XXXY= -0.0028 XXXZ= -18.8567 YYYX= 0.0013 YYYZ= 0.0001 ZZZX= -10.3955 ZZZY= 0.0028 XXYY= -281.2194 XXZZ= -255.2259 YYZZ= -134.5011 XXYZ= -0.0022 YYXZ= -1.1868 ZZXY= -0.0001 N-N= 6.491464082750D+02 E-N=-2.463400531183D+03 KE= 4.958692723021D+02 Exact polarizability: 113.355 0.001 96.187 1.769 -0.001 95.221 Approx polarizability: 162.475 0.003 176.001 16.889 -0.004 166.127 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 --- -520.9245 -6.3921 -4.6771 -4.5667 -0.0012 -0.0006 Low frequencies --- -0.0004 65.8799 111.0572 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 12.1850143 6.7621238 5.4593905 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 -- -520.9245 65.8695 111.0565 Red. masses -- 7.0575 3.4203 2.2868 Frc consts -- 1.1284 0.0087 0.0166 IR Inten -- 0.5115 0.3409 1.2888 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 -0.03 0.08 -0.09 -0.01 0.07 0.00 0.02 2 6 0.28 -0.09 0.21 0.12 -0.04 -0.03 0.03 0.00 0.01 3 6 0.28 0.09 0.21 -0.12 -0.04 0.03 0.03 0.00 0.01 4 6 0.01 0.06 -0.03 -0.08 -0.09 0.01 0.07 0.00 0.02 5 6 -0.28 0.10 -0.23 -0.03 -0.08 0.07 0.00 0.00 0.06 6 1 0.21 -0.16 0.19 -0.08 -0.19 0.14 0.00 0.00 0.06 7 6 -0.28 -0.10 -0.23 0.03 -0.08 -0.07 0.00 0.00 0.06 8 1 0.21 0.16 0.19 0.08 -0.19 -0.14 0.00 0.00 0.06 9 1 0.13 0.06 0.10 -0.21 -0.05 0.05 0.03 0.00 0.02 10 1 0.13 -0.06 0.10 0.21 -0.05 -0.05 0.03 0.00 0.02 11 6 0.00 0.00 0.01 0.02 0.07 0.11 -0.02 0.00 -0.04 12 1 -0.11 0.01 0.03 0.20 0.21 0.13 -0.06 0.00 -0.03 13 1 0.06 -0.02 -0.15 -0.01 0.01 0.33 -0.01 0.00 -0.08 14 6 0.00 0.00 0.01 -0.02 0.07 -0.11 -0.02 0.00 -0.04 15 1 -0.11 -0.01 0.03 -0.20 0.21 -0.13 -0.06 0.00 -0.03 16 1 0.06 0.02 -0.15 0.01 0.01 -0.33 -0.01 0.00 -0.08 17 8 -0.01 0.00 0.02 -0.01 0.06 0.17 0.00 0.01 0.08 18 8 -0.01 0.00 0.02 0.01 0.06 -0.17 0.00 -0.01 0.08 19 6 -0.02 0.00 0.02 0.00 0.11 0.00 -0.13 0.00 -0.24 20 1 -0.01 0.00 -0.01 0.00 0.03 0.00 0.13 0.00 -0.62 21 1 -0.03 0.00 0.01 0.00 0.26 0.00 -0.55 0.00 -0.35 22 1 -0.20 0.00 -0.10 -0.16 -0.15 0.02 0.11 0.00 0.04 23 1 -0.20 0.00 -0.10 0.16 -0.15 -0.02 0.11 0.00 0.04 4 5 6 A A A Frequencies -- 131.8478 162.6224 167.5984 Red. masses -- 4.4019 2.6032 4.6601 Frc consts -- 0.0451 0.0406 0.0771 IR Inten -- 0.0284 0.0365 1.0823 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.04 0.04 0.03 0.09 0.03 0.22 0.00 0.13 2 6 0.24 -0.10 0.12 0.03 0.02 0.06 0.03 0.00 0.08 3 6 -0.24 -0.10 -0.12 -0.03 0.02 -0.06 0.03 0.00 0.08 4 6 -0.08 -0.04 -0.04 -0.04 0.09 -0.03 0.22 0.00 0.13 5 6 -0.07 0.05 -0.07 -0.04 -0.04 -0.03 0.03 0.00 0.05 6 1 0.00 0.04 -0.03 0.00 -0.04 -0.01 0.13 0.02 0.07 7 6 0.07 0.05 0.07 0.04 -0.04 0.03 0.03 0.00 0.05 8 1 0.00 0.04 0.03 -0.01 -0.04 0.01 0.13 -0.02 0.07 9 1 -0.32 -0.11 -0.16 -0.05 0.02 -0.13 0.03 0.00 0.10 10 1 0.32 -0.11 0.16 0.05 0.02 0.13 0.03 0.00 0.10 11 6 -0.14 -0.02 -0.08 0.11 -0.01 0.09 -0.08 0.00 -0.03 12 1 -0.22 -0.16 -0.11 0.40 0.13 0.09 -0.18 0.00 -0.01 13 1 -0.20 0.18 -0.12 0.10 -0.18 0.39 -0.05 0.00 -0.14 14 6 0.14 -0.02 0.08 -0.11 -0.01 -0.09 -0.08 0.00 -0.03 15 1 0.22 -0.16 0.11 -0.40 0.13 -0.09 -0.18 0.00 -0.01 16 1 0.20 0.18 0.12 -0.09 -0.18 -0.39 -0.05 0.00 -0.14 17 8 -0.06 0.05 -0.10 -0.09 -0.05 -0.12 -0.14 -0.02 -0.20 18 8 0.06 0.05 0.10 0.09 -0.05 0.12 -0.14 0.02 -0.20 19 6 0.00 0.08 0.00 0.00 -0.01 0.00 -0.06 0.00 0.01 20 1 0.00 0.17 0.00 0.00 0.11 0.00 -0.23 0.00 0.26 21 1 0.00 0.00 0.00 0.00 -0.09 0.00 0.20 0.00 0.08 22 1 -0.13 -0.04 -0.07 -0.09 0.10 -0.07 0.37 0.00 0.21 23 1 0.13 -0.04 0.07 0.09 0.10 0.07 0.37 0.00 0.21 7 8 9 A A A Frequencies -- 232.5615 264.5655 391.1414 Red. masses -- 4.1729 4.1079 3.2719 Frc consts -- 0.1330 0.1694 0.2949 IR Inten -- 0.0751 0.7801 3.5620 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.01 -0.03 0.05 0.01 -0.08 -0.16 0.01 -0.05 2 6 -0.07 0.06 -0.07 0.05 0.01 -0.09 0.14 -0.01 0.04 3 6 0.07 0.06 0.07 0.05 -0.01 -0.09 0.14 0.01 0.04 4 6 0.05 -0.01 0.03 0.05 -0.01 -0.08 -0.16 -0.01 -0.05 5 6 -0.08 -0.18 0.03 -0.08 -0.01 0.07 0.11 0.00 0.17 6 1 -0.15 -0.25 0.05 -0.13 0.03 0.02 0.16 0.03 0.17 7 6 0.08 -0.18 -0.03 -0.08 0.01 0.07 0.11 0.00 0.17 8 1 0.15 -0.25 -0.05 -0.13 -0.03 0.02 0.16 -0.03 0.17 9 1 0.01 0.05 0.13 0.06 -0.01 -0.11 0.25 0.03 0.08 10 1 -0.01 0.05 -0.13 0.06 0.01 -0.11 0.25 -0.03 0.08 11 6 -0.05 0.12 -0.06 0.24 0.00 0.07 0.01 -0.01 -0.10 12 1 -0.28 0.05 -0.04 0.43 0.00 0.03 -0.19 -0.01 -0.06 13 1 -0.02 0.21 -0.29 0.18 0.01 0.29 0.05 0.02 -0.30 14 6 0.05 0.12 0.06 0.24 0.00 0.07 0.01 0.01 -0.10 15 1 0.28 0.05 0.04 0.43 0.00 0.03 -0.19 0.01 -0.06 16 1 0.02 0.21 0.29 0.18 -0.01 0.29 0.05 -0.02 -0.30 17 8 -0.20 -0.05 -0.04 -0.16 0.00 0.00 -0.05 -0.01 -0.04 18 8 0.20 -0.05 0.04 -0.16 0.00 0.00 -0.05 0.01 -0.04 19 6 0.00 0.10 0.00 -0.15 0.00 0.03 -0.03 0.00 0.01 20 1 0.00 0.27 0.00 -0.18 0.00 0.08 -0.08 0.00 0.07 21 1 0.00 0.13 0.00 -0.10 0.00 0.05 0.02 0.00 0.03 22 1 0.08 -0.02 0.06 0.01 -0.01 -0.10 -0.33 0.02 -0.16 23 1 -0.08 -0.02 -0.06 0.01 0.01 -0.10 -0.33 -0.02 -0.16 10 11 12 A A A Frequencies -- 527.5241 549.2872 582.5730 Red. masses -- 3.2829 5.4810 3.8357 Frc consts -- 0.5383 0.9743 0.7670 IR Inten -- 3.0239 0.0082 1.1344 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 -0.03 0.08 0.07 0.18 -0.20 -0.12 -0.03 -0.02 2 6 -0.09 0.02 -0.05 0.08 0.06 -0.16 0.07 -0.03 0.04 3 6 0.09 0.02 0.05 -0.08 0.06 0.16 -0.07 -0.03 -0.04 4 6 -0.23 -0.03 -0.08 -0.07 0.18 0.20 0.12 -0.03 0.02 5 6 0.12 0.01 0.10 0.01 -0.02 0.02 0.20 0.01 0.22 6 1 0.05 0.05 0.03 0.01 -0.04 0.03 0.36 -0.05 0.34 7 6 -0.12 0.01 -0.10 -0.01 -0.02 -0.02 -0.20 0.01 -0.22 8 1 -0.05 0.05 -0.03 -0.01 -0.04 -0.03 -0.36 -0.05 -0.34 9 1 -0.04 0.00 -0.02 0.09 0.07 -0.09 -0.04 -0.03 0.02 10 1 0.04 0.00 0.02 -0.09 0.07 0.09 0.04 -0.03 -0.02 11 6 0.01 -0.02 -0.01 -0.16 -0.21 0.14 -0.03 0.01 0.00 12 1 -0.13 -0.05 0.01 -0.25 -0.16 0.18 0.10 0.03 -0.01 13 1 0.07 -0.03 -0.20 -0.17 -0.13 0.06 -0.06 0.02 0.16 14 6 -0.01 -0.02 0.01 0.16 -0.21 -0.14 0.03 0.01 0.00 15 1 0.13 -0.05 -0.01 0.25 -0.16 -0.18 -0.10 0.03 0.01 16 1 -0.07 -0.03 0.20 0.17 -0.13 -0.06 0.06 0.02 -0.16 17 8 -0.03 0.01 -0.05 -0.02 -0.01 -0.01 -0.04 0.01 -0.09 18 8 0.03 0.01 0.05 0.02 -0.01 0.01 0.04 0.01 0.09 19 6 0.00 0.02 0.00 0.00 0.03 0.00 0.00 0.05 0.00 20 1 0.00 0.08 0.00 0.00 0.03 0.00 0.00 0.06 0.00 21 1 0.00 0.01 0.00 0.00 0.03 0.00 0.00 0.02 0.00 22 1 -0.52 -0.08 -0.21 -0.04 0.02 0.31 0.28 0.00 0.09 23 1 0.52 -0.08 0.21 0.04 0.02 -0.31 -0.28 0.00 -0.09 13 14 15 A A A Frequencies -- 597.3784 700.9929 744.6257 Red. masses -- 5.4916 1.1696 6.5804 Frc consts -- 1.1546 0.3386 2.1497 IR Inten -- 2.4056 19.8450 1.5304 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.03 0.22 -0.05 0.01 -0.01 0.03 0.00 0.01 2 6 0.02 0.32 0.01 0.01 -0.04 0.01 0.00 -0.01 0.00 3 6 0.02 -0.32 0.01 0.01 0.04 0.01 0.00 0.01 0.00 4 6 -0.08 -0.03 0.22 -0.05 -0.01 -0.01 0.03 0.00 0.01 5 6 -0.06 -0.02 -0.08 0.01 -0.02 -0.02 0.11 0.03 -0.07 6 1 -0.20 -0.01 -0.15 -0.25 0.06 -0.20 -0.01 -0.27 0.12 7 6 -0.06 0.02 -0.08 0.01 0.02 -0.02 0.11 -0.03 -0.07 8 1 -0.20 0.01 -0.15 -0.25 -0.06 -0.20 -0.01 0.27 0.12 9 1 0.08 -0.31 -0.01 0.40 0.10 0.21 -0.17 -0.02 -0.07 10 1 0.08 0.31 -0.01 0.40 -0.10 0.21 -0.17 0.02 -0.07 11 6 0.13 -0.05 -0.14 0.00 -0.01 0.00 0.00 0.01 0.01 12 1 -0.08 0.04 -0.05 0.00 -0.02 0.00 -0.06 -0.02 0.01 13 1 0.09 0.10 -0.21 0.00 0.00 0.00 0.01 0.03 -0.06 14 6 0.13 0.05 -0.14 0.00 0.01 0.00 0.00 -0.01 0.01 15 1 -0.08 -0.04 -0.05 0.00 0.02 0.00 -0.06 0.02 0.01 16 1 0.09 -0.10 -0.21 0.00 0.00 0.00 0.01 -0.03 -0.06 17 8 0.00 0.01 0.01 0.00 0.03 0.00 0.01 0.39 0.01 18 8 0.00 -0.01 0.01 0.00 -0.03 0.00 0.01 -0.39 0.01 19 6 -0.01 0.00 0.00 -0.02 0.00 0.00 -0.20 0.00 0.07 20 1 0.00 0.00 -0.01 -0.03 0.00 0.02 -0.38 0.00 0.27 21 1 -0.02 0.00 0.00 -0.01 0.00 0.01 -0.08 0.00 0.12 22 1 -0.04 0.22 0.08 0.37 0.04 0.18 -0.20 -0.05 -0.09 23 1 -0.04 -0.22 0.08 0.37 -0.04 0.18 -0.20 0.05 -0.09 16 17 18 A A A Frequencies -- 781.1978 817.5845 818.3725 Red. masses -- 1.1467 1.6027 1.5537 Frc consts -- 0.4123 0.6312 0.6131 IR Inten -- 15.4379 0.9714 26.6011 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 -0.02 -0.07 0.04 -0.08 0.01 0.00 -0.03 2 6 -0.01 0.04 -0.01 -0.03 -0.06 -0.02 -0.01 0.00 -0.01 3 6 -0.01 -0.04 -0.01 0.03 -0.06 0.02 0.01 0.00 0.01 4 6 -0.04 0.00 -0.02 0.07 0.04 0.08 -0.01 0.00 0.03 5 6 -0.01 0.02 0.00 0.02 -0.04 -0.01 -0.12 0.07 0.03 6 1 0.38 -0.18 0.33 -0.01 -0.02 -0.04 0.40 -0.20 0.48 7 6 -0.01 -0.02 0.00 -0.02 -0.04 0.01 0.12 0.07 -0.03 8 1 0.38 0.18 0.33 0.00 -0.02 0.04 -0.40 -0.20 -0.48 9 1 0.12 -0.02 0.03 -0.49 -0.14 -0.29 0.02 0.00 0.02 10 1 0.12 0.02 0.03 0.49 -0.14 0.29 -0.02 0.00 -0.02 11 6 -0.02 -0.02 -0.03 0.06 0.02 0.00 0.04 0.00 -0.01 12 1 0.19 0.10 -0.02 -0.10 0.02 0.04 -0.06 -0.02 0.00 13 1 -0.05 -0.10 0.20 0.10 0.01 -0.15 0.07 -0.02 -0.11 14 6 -0.02 0.02 -0.03 -0.06 0.02 0.00 -0.04 0.00 0.01 15 1 0.19 -0.10 -0.02 0.10 0.02 -0.04 0.06 -0.02 0.00 16 1 -0.05 0.10 0.20 -0.10 0.01 0.15 -0.07 -0.02 0.11 17 8 0.00 0.01 0.00 0.03 0.03 -0.02 0.01 -0.03 -0.01 18 8 0.00 -0.01 0.00 -0.03 0.03 0.02 -0.01 -0.03 0.01 19 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 20 1 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 -0.11 0.00 21 1 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 -0.02 0.00 22 1 0.27 0.08 0.09 -0.28 -0.01 -0.07 -0.13 -0.05 0.00 23 1 0.27 -0.08 0.09 0.28 -0.01 0.07 0.13 -0.05 0.00 19 20 21 A A A Frequencies -- 837.5993 849.3890 866.8385 Red. masses -- 1.9909 1.6200 3.8480 Frc consts -- 0.8230 0.6886 1.7036 IR Inten -- 0.6363 1.7943 11.9646 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.06 -0.04 -0.01 0.01 -0.04 0.01 -0.03 2 6 -0.01 -0.07 0.05 -0.06 -0.06 0.01 0.01 -0.03 0.00 3 6 -0.01 0.07 0.05 -0.06 0.06 0.01 -0.01 -0.03 0.00 4 6 -0.02 0.01 0.06 -0.04 0.01 0.01 0.04 0.01 0.03 5 6 0.01 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.20 0.09 6 1 -0.10 0.06 -0.09 0.17 -0.10 0.15 -0.31 0.38 -0.16 7 6 0.01 0.00 0.00 -0.01 0.00 -0.01 0.01 0.20 -0.09 8 1 -0.10 -0.06 -0.09 0.17 0.10 0.15 0.31 0.38 0.16 9 1 -0.17 0.06 0.12 -0.23 0.04 0.00 -0.21 -0.06 -0.11 10 1 -0.17 -0.06 0.12 -0.23 -0.04 0.00 0.21 -0.06 0.11 11 6 0.02 0.12 -0.13 0.11 0.08 -0.02 0.01 0.00 0.01 12 1 0.34 0.41 -0.08 -0.18 -0.16 -0.06 -0.02 0.00 0.01 13 1 0.04 -0.18 0.22 0.09 0.31 -0.29 0.02 0.01 -0.04 14 6 0.02 -0.12 -0.13 0.11 -0.08 -0.02 -0.01 0.00 -0.01 15 1 0.34 -0.41 -0.08 -0.18 0.16 -0.06 0.02 0.00 -0.01 16 1 0.04 0.18 0.22 0.09 -0.31 -0.29 -0.02 0.01 0.04 17 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 -0.13 0.11 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.15 -0.13 -0.11 19 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.11 0.00 20 1 -0.01 0.00 0.00 0.02 0.00 -0.01 0.00 0.03 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.26 0.00 22 1 -0.09 -0.02 0.05 0.26 -0.01 0.19 -0.14 -0.01 -0.05 23 1 -0.09 0.02 0.05 0.26 0.01 0.19 0.14 -0.01 0.05 22 23 24 A A A Frequencies -- 925.8616 961.4556 961.7344 Red. masses -- 2.1421 1.2949 1.7614 Frc consts -- 1.0819 0.7052 0.9599 IR Inten -- 0.6567 0.1788 0.7973 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.04 -0.05 0.06 0.02 0.01 -0.12 -0.04 0.03 2 6 0.08 0.13 -0.03 -0.08 0.00 -0.01 0.01 0.10 0.00 3 6 -0.08 0.13 0.03 -0.08 0.00 -0.01 -0.02 0.10 0.00 4 6 -0.02 -0.04 0.05 0.05 -0.02 0.01 0.13 -0.04 -0.03 5 6 0.02 -0.01 0.00 0.00 -0.03 -0.03 0.00 -0.01 -0.02 6 1 -0.05 0.03 -0.06 0.08 -0.16 0.12 0.04 -0.01 -0.01 7 6 -0.02 -0.01 0.00 0.00 0.03 -0.03 0.00 -0.01 0.02 8 1 0.05 0.03 0.06 0.09 0.16 0.12 -0.03 0.00 0.01 9 1 -0.26 0.11 0.08 0.40 0.08 0.35 0.05 0.11 0.12 10 1 0.26 0.11 -0.08 0.40 -0.08 0.35 -0.04 0.11 -0.11 11 6 0.10 -0.04 -0.11 0.02 0.04 -0.01 -0.07 -0.04 0.01 12 1 0.21 -0.25 -0.21 -0.01 -0.03 -0.03 0.09 -0.06 -0.03 13 1 0.16 -0.21 -0.12 -0.02 0.15 -0.01 -0.08 -0.07 0.11 14 6 -0.10 -0.04 0.11 0.02 -0.03 -0.01 0.07 -0.04 -0.01 15 1 -0.21 -0.25 0.21 -0.01 0.03 -0.03 -0.09 -0.06 0.03 16 1 -0.16 -0.21 0.12 -0.02 -0.15 -0.01 0.08 -0.08 -0.11 17 8 0.00 0.00 0.00 -0.01 -0.01 0.01 0.01 -0.01 0.00 18 8 0.00 0.00 0.00 -0.01 0.01 0.01 -0.01 -0.01 0.00 19 6 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.03 0.00 20 1 0.00 0.02 0.00 0.02 0.00 -0.01 0.00 0.02 0.00 21 1 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.03 0.00 22 1 0.10 -0.23 0.24 -0.31 -0.09 -0.13 -0.54 -0.12 -0.32 23 1 -0.10 -0.23 -0.24 -0.32 0.09 -0.14 0.53 -0.12 0.32 25 26 27 A A A Frequencies -- 972.1187 1008.1344 1016.8846 Red. masses -- 3.5434 1.7772 5.8223 Frc consts -- 1.9729 1.0642 3.5472 IR Inten -- 62.0204 6.3569 2.3057 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 0.02 0.00 -0.06 0.10 -0.01 0.04 -0.03 2 6 0.00 0.04 -0.01 -0.06 0.08 -0.02 0.03 0.02 0.02 3 6 0.00 0.04 0.01 0.06 0.08 0.02 0.03 -0.02 0.02 4 6 0.02 -0.02 -0.02 0.00 -0.06 -0.10 -0.01 -0.04 -0.03 5 6 -0.05 0.00 0.08 -0.02 0.02 -0.02 0.21 -0.04 -0.18 6 1 -0.38 -0.25 0.15 0.12 -0.01 0.07 0.22 -0.12 -0.13 7 6 0.05 0.00 -0.08 0.02 0.02 0.02 0.21 0.04 -0.18 8 1 0.38 -0.25 -0.15 -0.12 -0.01 -0.07 0.22 0.12 -0.13 9 1 -0.07 0.03 0.00 -0.51 -0.01 -0.25 -0.12 -0.05 0.04 10 1 0.07 0.03 0.00 0.51 -0.01 0.25 -0.12 0.05 0.04 11 6 -0.03 -0.02 0.01 -0.06 -0.03 0.06 -0.02 0.03 0.01 12 1 0.02 -0.03 0.00 -0.04 0.00 0.07 -0.05 0.09 0.05 13 1 -0.02 -0.03 0.02 -0.05 -0.05 0.05 0.01 -0.04 -0.02 14 6 0.03 -0.02 -0.01 0.06 -0.03 -0.06 -0.02 -0.03 0.01 15 1 -0.02 -0.03 0.00 0.04 0.00 -0.07 -0.05 -0.09 0.05 16 1 0.02 -0.03 -0.02 0.05 -0.05 -0.05 0.01 0.04 -0.02 17 8 -0.06 0.17 -0.02 0.01 -0.02 0.00 0.00 -0.18 0.07 18 8 0.06 0.17 0.02 -0.01 -0.02 0.00 0.00 0.18 0.07 19 6 0.00 -0.35 0.00 0.00 0.03 0.00 -0.39 0.00 0.14 20 1 0.00 -0.24 0.00 0.00 0.01 0.00 -0.42 0.00 0.20 21 1 0.00 -0.50 0.00 0.00 0.05 0.00 -0.32 0.00 0.16 22 1 0.01 -0.02 -0.02 0.33 0.04 0.01 0.08 -0.05 0.02 23 1 -0.01 -0.02 0.02 -0.33 0.04 -0.01 0.08 0.05 0.02 28 29 30 A A A Frequencies -- 1024.9482 1051.8553 1072.3455 Red. masses -- 2.8537 2.0157 1.8903 Frc consts -- 1.7663 1.3140 1.2807 IR Inten -- 4.6118 5.3948 82.5822 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.12 -0.13 -0.04 -0.02 0.05 0.01 -0.03 0.01 2 6 0.04 0.14 0.04 0.08 0.04 0.04 -0.04 0.01 -0.01 3 6 0.04 -0.14 0.04 -0.08 0.04 -0.04 -0.04 -0.01 -0.01 4 6 0.01 -0.12 -0.13 0.04 -0.02 -0.05 0.01 0.03 0.01 5 6 -0.02 0.02 0.03 0.03 -0.01 -0.01 -0.06 0.10 0.05 6 1 -0.05 0.10 -0.04 0.01 0.01 -0.03 0.27 0.52 -0.16 7 6 -0.02 -0.02 0.03 -0.03 -0.01 0.01 -0.06 -0.10 0.05 8 1 -0.05 -0.10 -0.04 -0.01 0.01 0.03 0.27 -0.52 -0.16 9 1 -0.19 -0.16 0.33 0.12 0.07 0.08 0.13 0.02 0.06 10 1 -0.19 0.16 0.33 -0.12 0.07 -0.08 0.13 -0.02 0.06 11 6 -0.03 0.15 0.05 0.10 -0.01 0.14 0.01 0.01 -0.01 12 1 -0.18 0.30 0.14 -0.40 -0.13 0.19 0.02 -0.05 -0.04 13 1 -0.04 0.18 0.05 0.21 0.05 -0.40 -0.05 0.14 0.04 14 6 -0.03 -0.15 0.05 -0.10 -0.01 -0.14 0.01 -0.01 -0.01 15 1 -0.18 -0.30 0.14 0.40 -0.13 -0.19 0.02 0.05 -0.04 16 1 -0.04 -0.18 0.05 -0.21 0.05 0.40 -0.05 -0.14 0.04 17 8 0.01 0.02 -0.01 -0.01 0.00 0.01 0.09 0.00 -0.03 18 8 0.01 -0.02 -0.01 0.01 0.00 -0.01 0.09 0.00 -0.03 19 6 0.03 0.00 -0.02 0.00 -0.01 0.00 -0.13 0.00 0.01 20 1 0.03 0.00 -0.01 0.00 0.04 0.00 -0.20 0.00 0.11 21 1 0.04 0.00 -0.01 0.00 0.00 0.00 0.05 0.00 0.05 22 1 0.17 -0.11 -0.07 0.06 -0.02 -0.04 -0.03 0.10 -0.05 23 1 0.17 0.11 -0.07 -0.06 -0.02 0.04 -0.03 -0.10 -0.05 31 32 33 A A A Frequencies -- 1080.2178 1111.3746 1163.9614 Red. masses -- 3.0196 1.7462 1.5057 Frc consts -- 2.0760 1.2708 1.2019 IR Inten -- 1.4123 4.7889 9.4362 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 -0.01 -0.10 0.04 0.00 0.00 0.00 2 6 0.01 0.01 0.00 0.04 0.00 -0.06 -0.01 0.00 0.00 3 6 -0.01 0.01 0.00 0.04 0.00 -0.06 -0.01 0.00 0.00 4 6 0.01 0.00 -0.01 -0.01 0.10 0.04 0.00 0.00 0.00 5 6 -0.13 0.00 0.18 0.02 -0.01 -0.01 0.02 0.03 -0.01 6 1 -0.60 0.07 -0.07 -0.05 -0.08 0.02 0.07 0.13 -0.07 7 6 0.13 0.00 -0.18 0.02 0.01 -0.01 0.02 -0.03 -0.01 8 1 0.60 0.07 0.07 -0.05 0.08 0.02 0.07 -0.13 -0.07 9 1 -0.02 0.01 0.02 0.19 0.02 -0.24 -0.01 0.00 0.05 10 1 0.02 0.01 -0.02 0.19 -0.02 -0.24 -0.01 0.00 0.05 11 6 0.00 0.00 0.02 -0.03 0.11 0.04 0.00 0.00 0.00 12 1 -0.03 -0.03 0.01 -0.11 0.18 0.08 0.02 -0.04 -0.02 13 1 0.01 0.03 -0.05 -0.08 0.24 0.07 -0.01 0.02 0.01 14 6 0.00 0.00 -0.02 -0.03 -0.11 0.04 0.00 0.00 0.00 15 1 0.03 -0.03 -0.01 -0.11 -0.18 0.08 0.02 0.04 -0.02 16 1 -0.01 0.03 0.05 -0.08 -0.24 0.07 -0.01 -0.02 0.01 17 8 0.12 -0.05 -0.09 -0.01 0.00 0.00 -0.03 0.02 -0.04 18 8 -0.12 -0.05 0.09 -0.01 0.00 0.00 -0.03 -0.02 -0.04 19 6 0.00 0.14 0.00 0.01 0.00 0.00 0.04 0.00 0.18 20 1 0.00 -0.28 0.00 0.03 0.00 -0.02 0.46 0.00 -0.42 21 1 0.00 0.00 0.00 -0.03 0.00 0.00 -0.71 0.00 0.01 22 1 0.02 0.02 -0.03 0.04 0.46 -0.16 0.00 0.03 -0.02 23 1 -0.02 0.02 0.03 0.04 -0.46 -0.16 0.00 -0.03 -0.02 34 35 36 A A A Frequencies -- 1187.6603 1191.3264 1198.8623 Red. masses -- 1.1788 1.1627 1.9786 Frc consts -- 0.9797 0.9723 1.6755 IR Inten -- 65.2005 0.0073 235.7932 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.01 0.00 -0.03 -0.02 0.00 0.00 -0.01 2 6 0.00 0.00 0.02 -0.02 0.04 0.06 0.01 0.00 0.00 3 6 0.00 0.00 0.02 0.02 0.04 -0.06 0.01 0.00 0.00 4 6 0.01 0.02 -0.01 0.00 -0.03 0.02 0.00 0.00 -0.01 5 6 0.03 0.01 -0.02 0.00 0.00 0.00 -0.06 -0.04 0.06 6 1 0.03 0.06 -0.07 -0.03 0.00 -0.01 -0.37 -0.35 0.20 7 6 0.03 -0.01 -0.02 0.00 0.00 0.00 -0.06 0.04 0.06 8 1 0.03 -0.06 -0.07 0.03 0.00 0.01 -0.37 0.35 0.20 9 1 -0.22 -0.02 0.34 0.24 0.05 -0.49 -0.13 -0.01 0.19 10 1 -0.22 0.02 0.34 -0.24 0.05 0.49 -0.13 0.01 0.19 11 6 -0.01 -0.01 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 12 1 0.14 -0.28 -0.14 -0.02 0.07 0.03 0.05 -0.12 -0.05 13 1 -0.03 0.01 0.04 -0.04 0.09 0.02 0.04 -0.10 -0.02 14 6 -0.01 0.01 -0.01 0.00 0.01 -0.01 0.00 0.00 0.00 15 1 0.14 0.28 -0.14 0.02 0.07 -0.03 0.05 0.12 -0.05 16 1 -0.03 -0.01 0.04 0.04 0.09 -0.02 0.04 0.10 -0.02 17 8 -0.04 0.00 0.03 0.00 0.00 0.00 0.11 -0.03 -0.08 18 8 -0.04 0.00 0.03 0.00 0.00 0.00 0.11 0.03 -0.08 19 6 0.04 0.00 -0.04 0.00 0.00 0.00 -0.11 0.00 0.06 20 1 -0.03 0.00 0.05 0.00 -0.01 0.00 -0.02 0.00 -0.05 21 1 0.12 0.00 -0.02 0.00 0.01 0.00 -0.17 0.00 0.04 22 1 0.06 0.37 -0.22 -0.06 -0.36 0.21 0.03 0.21 -0.13 23 1 0.06 -0.37 -0.22 0.06 -0.36 -0.21 0.03 -0.21 -0.12 37 38 39 A A A Frequencies -- 1212.5595 1233.9272 1290.5957 Red. masses -- 1.0769 1.1030 1.0922 Frc consts -- 0.9329 0.9895 1.0718 IR Inten -- 0.3204 4.8108 3.6961 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.01 2 6 0.00 0.00 0.00 0.04 0.01 0.03 0.02 0.00 0.01 3 6 0.00 0.00 0.00 0.04 -0.01 0.03 -0.02 0.00 -0.01 4 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.01 5 6 -0.02 0.00 0.03 0.01 0.00 0.00 -0.01 -0.01 0.01 6 1 0.03 0.08 -0.02 -0.11 -0.06 0.01 0.03 0.06 -0.04 7 6 0.02 0.00 -0.03 0.01 0.00 0.00 0.01 -0.01 -0.01 8 1 -0.03 0.08 0.02 -0.11 0.06 0.01 -0.03 0.06 0.04 9 1 0.00 0.00 0.00 0.00 -0.02 -0.13 0.02 0.01 -0.01 10 1 0.00 0.00 0.00 0.00 0.02 -0.13 -0.02 0.01 0.01 11 6 0.00 0.00 0.00 -0.02 0.00 -0.03 -0.04 0.01 -0.03 12 1 0.00 0.00 0.00 0.15 -0.22 -0.15 -0.09 0.42 0.14 13 1 0.00 0.00 0.00 -0.25 0.43 0.28 0.16 -0.48 -0.15 14 6 0.00 0.00 0.00 -0.02 0.00 -0.03 0.04 0.00 0.03 15 1 0.00 0.00 0.00 0.15 0.22 -0.15 0.09 0.42 -0.14 16 1 0.00 0.00 0.00 -0.25 -0.43 0.28 -0.16 -0.48 0.15 17 8 0.01 -0.01 0.03 0.01 -0.01 -0.01 0.00 0.00 0.00 18 8 -0.01 -0.01 -0.03 0.01 0.01 -0.01 0.00 0.00 0.00 19 6 0.00 0.03 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.65 0.00 -0.01 0.00 0.00 0.00 -0.05 0.00 21 1 0.00 -0.74 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 22 1 0.00 -0.01 0.00 -0.02 -0.17 0.09 0.01 -0.02 0.01 23 1 0.00 -0.01 0.00 -0.02 0.17 0.09 -0.01 -0.02 -0.01 40 41 42 A A A Frequencies -- 1305.0120 1324.0182 1370.2917 Red. masses -- 1.2559 1.9313 1.3238 Frc consts -- 1.2602 1.9947 1.4646 IR Inten -- 0.5261 9.8599 0.9091 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 0.05 0.06 0.01 -0.03 -0.02 2 6 0.00 0.00 0.00 0.06 0.02 -0.08 0.01 -0.01 -0.03 3 6 0.00 0.00 0.00 0.06 -0.02 -0.08 -0.01 -0.01 0.03 4 6 0.00 0.00 0.00 -0.02 -0.05 0.06 -0.01 -0.03 0.02 5 6 -0.06 -0.06 0.05 -0.02 -0.03 0.00 0.00 0.00 0.00 6 1 0.36 0.46 -0.22 0.14 0.07 -0.02 0.01 0.00 0.00 7 6 0.06 -0.06 -0.05 -0.02 0.03 0.00 0.00 0.00 0.00 8 1 -0.36 0.46 0.22 0.14 -0.07 -0.02 -0.01 0.00 0.00 9 1 0.00 0.00 0.01 0.06 -0.02 -0.03 0.16 -0.01 -0.28 10 1 0.00 0.00 -0.01 0.06 0.02 -0.03 -0.16 -0.01 0.28 11 6 0.00 0.00 0.01 -0.06 0.13 0.05 -0.05 0.08 0.05 12 1 0.00 -0.07 -0.02 0.23 -0.42 -0.23 0.18 -0.35 -0.17 13 1 -0.02 0.07 0.03 0.13 -0.27 -0.13 0.13 -0.29 -0.13 14 6 0.00 0.00 -0.01 -0.06 -0.13 0.05 0.05 0.08 -0.05 15 1 0.00 -0.07 0.02 0.23 0.42 -0.23 -0.18 -0.35 0.17 16 1 0.02 0.06 -0.03 0.13 0.27 -0.14 -0.13 -0.29 0.13 17 8 -0.02 0.03 0.01 0.00 0.01 0.00 0.00 0.00 0.00 18 8 0.02 0.03 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 19 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 -0.40 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 21 1 0.00 -0.15 0.00 0.00 0.00 0.00 0.00 0.01 0.00 22 1 0.00 -0.01 0.01 -0.04 -0.14 0.12 0.03 0.23 -0.13 23 1 0.00 -0.01 -0.01 -0.04 0.14 0.12 -0.03 0.23 0.13 43 44 45 A A A Frequencies -- 1405.1406 1459.6472 1461.2591 Red. masses -- 1.5824 1.3464 2.8436 Frc consts -- 1.8408 1.6901 3.5775 IR Inten -- 2.7882 5.4397 58.7596 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.06 0.02 0.00 0.00 0.00 0.01 -0.09 -0.05 2 6 -0.06 -0.04 0.08 0.00 0.00 0.00 -0.06 0.06 0.05 3 6 0.06 -0.04 -0.08 0.00 0.00 0.00 -0.06 -0.06 0.05 4 6 0.00 0.06 -0.02 0.00 0.00 0.00 0.01 0.09 -0.05 5 6 0.00 0.00 0.00 0.05 0.03 -0.04 0.07 0.23 -0.01 6 1 0.00 0.00 0.00 -0.10 -0.15 0.05 -0.41 -0.16 0.17 7 6 0.00 0.00 0.00 -0.05 0.03 0.04 0.07 -0.23 -0.01 8 1 0.00 0.00 0.00 0.10 -0.15 -0.05 -0.41 0.16 0.17 9 1 -0.15 -0.05 0.32 -0.01 0.00 0.01 0.18 -0.04 -0.10 10 1 0.15 -0.05 -0.32 0.01 0.00 -0.01 0.18 0.04 -0.10 11 6 -0.06 0.05 0.06 0.00 0.00 0.00 0.01 0.07 0.00 12 1 0.11 -0.23 -0.08 0.01 0.00 0.00 0.02 -0.20 -0.10 13 1 0.06 -0.18 -0.09 0.01 -0.01 -0.01 0.12 -0.24 -0.05 14 6 0.06 0.05 -0.06 0.00 0.00 0.00 0.01 -0.07 0.00 15 1 -0.11 -0.23 0.08 -0.01 0.00 0.00 0.02 0.20 -0.10 16 1 -0.06 -0.18 0.09 -0.01 -0.01 0.01 0.12 0.24 -0.05 17 8 0.00 0.00 0.00 -0.04 -0.02 0.02 -0.02 -0.03 0.01 18 8 0.00 0.00 0.00 0.04 -0.02 -0.02 -0.02 0.03 0.01 19 6 0.00 0.00 0.00 0.00 0.12 0.00 0.02 0.00 -0.03 20 1 0.00 0.03 0.00 0.00 -0.69 0.00 -0.05 0.00 0.07 21 1 0.00 0.04 0.00 0.00 -0.65 0.00 -0.01 0.00 -0.03 22 1 -0.06 -0.40 0.25 0.00 -0.01 0.01 0.01 -0.12 0.08 23 1 0.06 -0.40 -0.25 0.00 -0.01 -0.01 0.01 0.12 0.08 46 47 48 A A A Frequencies -- 1483.5653 1518.1598 1539.0063 Red. masses -- 1.8470 1.0984 1.2156 Frc consts -- 2.3951 1.4916 1.6964 IR Inten -- 9.7042 0.8049 9.8839 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.12 -0.04 -0.01 0.01 0.02 0.00 0.04 0.02 2 6 -0.06 0.00 0.13 0.00 -0.01 -0.01 0.01 -0.01 -0.02 3 6 -0.06 0.00 0.13 0.00 -0.01 0.01 0.01 0.01 -0.02 4 6 0.02 -0.12 -0.04 0.01 0.01 -0.02 0.00 -0.04 0.02 5 6 -0.01 -0.04 0.00 0.00 0.00 0.00 0.01 0.05 0.00 6 1 0.04 0.02 -0.04 -0.02 -0.01 0.00 -0.07 -0.03 0.05 7 6 -0.01 0.04 0.00 0.00 0.00 0.00 0.01 -0.05 0.00 8 1 0.04 -0.02 -0.04 0.02 -0.01 0.00 -0.07 0.03 0.05 9 1 0.22 0.01 -0.48 0.01 -0.01 -0.02 -0.02 0.01 0.01 10 1 0.22 -0.01 -0.48 -0.01 -0.01 0.02 -0.02 -0.01 0.01 11 6 0.01 0.03 -0.01 0.03 0.04 -0.03 -0.04 -0.04 0.04 12 1 0.11 -0.10 -0.09 -0.45 -0.21 -0.01 0.44 0.23 0.02 13 1 0.06 -0.07 -0.08 -0.01 -0.24 0.43 0.00 0.25 -0.42 14 6 0.01 -0.03 -0.01 -0.03 0.04 0.03 -0.04 0.04 0.04 15 1 0.11 0.10 -0.09 0.45 -0.21 0.01 0.44 -0.23 0.02 16 1 0.06 0.07 -0.08 0.01 -0.24 -0.43 0.00 -0.25 -0.42 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 20 1 0.01 0.00 -0.01 0.00 -0.01 0.00 -0.02 0.00 0.03 21 1 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 0.00 -0.01 22 1 0.07 0.25 -0.26 0.00 -0.06 0.02 0.00 0.03 -0.02 23 1 0.07 -0.25 -0.26 0.00 -0.06 -0.02 0.00 -0.03 -0.02 49 50 51 A A A Frequencies -- 1568.9770 1573.4776 1613.1443 Red. masses -- 2.6985 1.2336 3.8025 Frc consts -- 3.9139 1.7995 5.8299 IR Inten -- 18.6312 1.2118 1.7833 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.19 0.09 0.00 -0.05 -0.02 -0.07 0.12 0.21 2 6 0.03 -0.08 -0.09 -0.01 0.02 0.02 0.08 -0.09 -0.21 3 6 0.03 0.08 -0.09 -0.01 -0.02 0.02 -0.08 -0.09 0.21 4 6 -0.02 -0.19 0.09 0.00 0.05 -0.02 0.07 0.12 -0.22 5 6 0.00 0.13 -0.01 -0.01 -0.05 0.01 -0.01 0.00 0.00 6 1 -0.08 -0.05 0.13 0.04 0.02 -0.04 0.02 -0.01 0.02 7 6 0.00 -0.13 -0.01 -0.01 0.05 0.01 0.01 0.00 0.00 8 1 -0.08 0.05 0.13 0.04 -0.02 -0.04 -0.02 -0.01 -0.02 9 1 -0.03 0.08 0.00 0.01 -0.02 0.00 0.15 -0.10 -0.24 10 1 -0.03 -0.08 0.00 0.01 0.02 0.00 -0.15 -0.10 0.24 11 6 0.02 -0.02 -0.01 0.00 0.01 0.00 0.02 0.01 -0.03 12 1 -0.31 -0.01 0.06 0.07 0.00 -0.02 0.21 0.00 -0.07 13 1 -0.06 -0.04 0.26 0.01 0.00 -0.06 0.03 0.05 -0.13 14 6 0.02 0.02 -0.01 0.00 -0.01 0.00 -0.02 0.01 0.03 15 1 -0.31 0.01 0.06 0.07 0.00 -0.02 -0.21 0.00 0.07 16 1 -0.06 0.04 0.26 0.01 0.00 -0.06 -0.03 0.05 0.13 17 8 0.00 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 19 6 0.06 0.00 -0.03 0.08 0.00 -0.03 0.00 0.00 0.00 20 1 -0.23 0.00 0.35 -0.38 0.00 0.57 0.00 0.00 0.00 21 1 -0.38 0.00 -0.12 -0.66 0.00 -0.19 0.00 0.00 0.00 22 1 0.01 0.17 -0.13 0.00 -0.04 0.03 0.00 -0.44 0.09 23 1 0.01 -0.17 -0.13 0.00 0.04 0.03 0.00 -0.44 -0.09 52 53 54 A A A Frequencies -- 2966.7319 3016.5001 3032.3278 Red. masses -- 1.0723 1.0614 1.0605 Frc consts -- 5.5608 5.6902 5.7451 IR Inten -- 203.7015 36.2152 76.4895 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 -0.03 0.00 10 1 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.03 0.00 11 6 0.00 0.00 0.00 -0.04 -0.03 0.02 -0.03 -0.03 0.02 12 1 0.00 0.00 -0.01 -0.09 0.13 -0.36 -0.10 0.16 -0.43 13 1 0.01 0.00 0.00 0.53 0.18 0.15 0.48 0.16 0.14 14 6 0.00 0.00 0.00 0.04 -0.03 -0.02 -0.03 0.03 0.02 15 1 0.00 0.00 -0.01 0.09 0.13 0.36 -0.10 -0.15 -0.41 16 1 0.01 0.00 0.00 -0.53 0.18 -0.15 0.50 -0.17 0.14 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 -0.07 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.79 0.00 0.58 0.00 0.00 0.00 -0.01 0.00 -0.01 21 1 0.02 0.00 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3033.4181 3058.2841 3111.4467 Red. masses -- 1.1032 1.1034 1.0958 Frc consts -- 5.9809 6.0807 6.2503 IR Inten -- 3.7359 54.7746 40.9736 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 7 6 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 0.00 0.00 0.00 0.01 -0.01 9 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 10 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 11 6 -0.04 0.01 -0.05 -0.04 0.00 -0.05 0.00 0.00 0.00 12 1 0.11 -0.20 0.53 0.10 -0.19 0.49 0.00 0.00 0.00 13 1 0.37 0.13 0.09 0.42 0.15 0.10 0.00 0.00 0.00 14 6 0.04 0.01 0.05 -0.04 0.00 -0.05 0.00 0.00 0.00 15 1 -0.11 -0.21 -0.54 0.10 0.19 0.49 0.00 0.00 0.00 16 1 -0.35 0.13 -0.08 0.42 -0.15 0.10 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.09 20 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.12 0.00 -0.07 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.22 0.00 -0.96 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3160.3533 3163.3313 3182.8025 Red. masses -- 1.0857 1.0878 1.0910 Frc consts -- 6.3891 6.4135 6.5119 IR Inten -- 18.0016 2.4069 29.6896 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.02 -0.01 -0.01 0.01 0.02 0.02 -0.04 2 6 -0.01 -0.05 0.00 0.01 0.06 0.00 0.00 0.03 0.00 3 6 0.01 -0.05 0.00 0.01 -0.06 0.00 0.00 0.03 0.00 4 6 -0.01 0.01 0.02 -0.01 0.01 0.01 -0.02 0.02 0.04 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.08 0.62 -0.03 -0.09 0.66 -0.03 0.04 -0.31 0.02 10 1 0.08 0.62 0.03 -0.09 -0.67 -0.03 -0.04 -0.31 -0.02 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.01 -0.02 0.00 0.01 -0.03 0.00 0.00 0.01 13 1 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 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 1 0.00 0.01 0.02 0.00 -0.01 -0.03 0.00 0.00 -0.01 16 1 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.13 -0.16 -0.24 0.08 -0.10 -0.16 0.26 -0.31 -0.49 23 1 -0.13 -0.16 0.24 0.08 0.11 -0.16 -0.26 -0.31 0.49 61 62 63 A A A Frequencies -- 3198.6346 3240.2383 3259.6203 Red. masses -- 1.0968 1.0893 1.1027 Frc consts -- 6.6114 6.7380 6.9028 IR Inten -- 25.2849 0.3585 8.2275 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.02 -0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.02 -0.04 -0.04 0.02 -0.04 -0.04 6 1 0.00 0.00 0.00 -0.21 0.43 0.52 -0.20 0.44 0.51 7 6 0.00 0.00 0.00 -0.02 -0.04 0.04 0.02 0.04 -0.04 8 1 0.00 0.00 0.00 0.21 0.43 -0.51 -0.20 -0.44 0.51 9 1 -0.03 0.20 -0.01 0.00 0.01 0.00 0.00 -0.01 0.00 10 1 -0.03 -0.20 -0.01 0.00 0.01 0.00 0.00 0.01 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.01 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 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 21 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 22 1 -0.27 0.34 0.52 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.27 -0.34 0.52 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 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 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 -- 923.893191806.432071945.93663 X 0.99964 0.00000 -0.02684 Y 0.00000 1.00000 0.00000 Z 0.02684 0.00000 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09375 0.04795 0.04451 Rotational constants (GHZ): 1.95341 0.99906 0.92744 1 imaginary frequencies ignored. Zero-point vibrational energy 507885.6 (Joules/Mol) 121.38756 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 94.77 159.79 189.70 233.98 241.14 (Kelvin) 334.60 380.65 562.76 758.99 790.30 838.19 859.49 1008.57 1071.35 1123.97 1176.32 1177.45 1205.12 1222.08 1247.19 1332.11 1383.32 1383.72 1398.66 1450.48 1463.07 1474.67 1513.38 1542.86 1554.19 1599.02 1674.68 1708.78 1714.05 1724.89 1744.60 1775.34 1856.88 1877.62 1904.96 1971.54 2021.68 2100.10 2102.42 2134.52 2184.29 2214.28 2257.41 2263.88 2320.95 4268.46 4340.07 4362.84 4364.41 4400.18 4476.67 4547.04 4551.32 4579.34 4602.12 4661.97 4689.86 Zero-point correction= 0.193443 (Hartree/Particle) Thermal correction to Energy= 0.202931 Thermal correction to Enthalpy= 0.203876 Thermal correction to Gibbs Free Energy= 0.158436 Sum of electronic and zero-point Energies= -500.297143 Sum of electronic and thermal Energies= -500.287655 Sum of electronic and thermal Enthalpies= -500.286711 Sum of electronic and thermal Free Energies= -500.332150 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 127.341 36.671 95.635 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.564 Vibrational 125.564 30.709 25.103 Vibration 1 0.597 1.971 4.273 Vibration 2 0.607 1.940 3.250 Vibration 3 0.612 1.922 2.919 Vibration 4 0.623 1.888 2.519 Vibration 5 0.624 1.882 2.462 Vibration 6 0.653 1.791 1.859 Vibration 7 0.671 1.738 1.631 Vibration 8 0.759 1.489 0.996 Vibration 9 0.882 1.189 0.593 Vibration 10 0.905 1.141 0.546 Vibration 11 0.939 1.069 0.481 Vibration 12 0.955 1.037 0.454 Q Log10(Q) Ln(Q) Total Bot 0.133189D-72 -72.875531 -167.802111 Total V=0 0.126493D+17 16.102066 37.076377 Vib (Bot) 0.280064D-86 -86.552742 -199.295055 Vib (Bot) 1 0.313279D+01 0.495931 1.141923 Vib (Bot) 2 0.184380D+01 0.265713 0.611827 Vib (Bot) 3 0.154550D+01 0.189068 0.435346 Vib (Bot) 4 0.124215D+01 0.094174 0.216844 Vib (Bot) 5 0.120337D+01 0.080399 0.185126 Vib (Bot) 6 0.845956D+00 -0.072652 -0.167288 Vib (Bot) 7 0.732493D+00 -0.135196 -0.311301 Vib (Bot) 8 0.458618D+00 -0.338549 -0.779538 Vib (Bot) 9 0.303868D+00 -0.517316 -1.191163 Vib (Bot) 10 0.285898D+00 -0.543789 -1.252121 Vib (Bot) 11 0.260893D+00 -0.583537 -1.343644 Vib (Bot) 12 0.250632D+00 -0.600963 -1.383769 Vib (V=0) 0.265983D+03 2.424854 5.583433 Vib (V=0) 1 0.367244D+01 0.564954 1.300856 Vib (V=0) 2 0.241039D+01 0.382087 0.879788 Vib (V=0) 3 0.212436D+01 0.327229 0.753473 Vib (V=0) 4 0.183901D+01 0.264583 0.609225 Vib (V=0) 5 0.180311D+01 0.256023 0.589514 Vib (V=0) 6 0.148267D+01 0.171045 0.393845 Vib (V=0) 7 0.138687D+01 0.142037 0.327053 Vib (V=0) 8 0.117848D+01 0.071321 0.164222 Vib (V=0) 9 0.108509D+01 0.035468 0.081667 Vib (V=0) 10 0.107597D+01 0.031799 0.073219 Vib (V=0) 11 0.106397D+01 0.026930 0.062010 Vib (V=0) 12 0.105930D+01 0.025019 0.057608 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.645108D+06 5.809632 13.377173 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000597 -0.000000424 -0.000001278 2 6 0.000001815 -0.000000077 0.000001783 3 6 -0.000000832 -0.000000674 -0.000001563 4 6 0.000001683 0.000000388 -0.000000114 5 6 0.000000354 -0.000000642 -0.000003004 6 1 0.000000117 -0.000000936 0.000001149 7 6 -0.000005525 -0.000001780 0.000003584 8 1 -0.000002071 -0.000001189 -0.000000644 9 1 0.000000270 -0.000000007 0.000000183 10 1 0.000000217 -0.000000030 -0.000000816 11 6 0.000000196 0.000000907 -0.000000772 12 1 -0.000000353 0.000000149 -0.000001106 13 1 -0.000000368 0.000000102 -0.000001242 14 6 -0.000001122 0.000000146 -0.000001025 15 1 -0.000001467 -0.000000026 -0.000000775 16 1 -0.000000110 -0.000000315 -0.000002195 17 8 -0.000007676 0.000013509 0.000002221 18 8 0.000011833 0.000013919 0.000002084 19 6 0.000000753 -0.000021798 -0.000000260 20 1 -0.000000355 -0.000002956 0.000002115 21 1 0.000000500 0.000001986 0.000001707 22 1 0.000001372 -0.000000137 -0.000000064 23 1 0.000001367 -0.000000116 0.000000033 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021798 RMS 0.000004135 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000013424 RMS 0.000001690 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03048 0.00063 0.00208 0.00348 0.00460 Eigenvalues --- 0.01312 0.01323 0.01420 0.01621 0.01926 Eigenvalues --- 0.02134 0.02343 0.02537 0.02912 0.02988 Eigenvalues --- 0.03514 0.04053 0.04216 0.04450 0.04632 Eigenvalues --- 0.04969 0.05213 0.05370 0.05407 0.07163 Eigenvalues --- 0.07386 0.08133 0.08404 0.08443 0.09061 Eigenvalues --- 0.09927 0.10479 0.10636 0.11631 0.11815 Eigenvalues --- 0.11895 0.13270 0.14273 0.18201 0.19476 Eigenvalues --- 0.24539 0.25586 0.26776 0.27963 0.28373 Eigenvalues --- 0.31354 0.31973 0.32373 0.32977 0.33211 Eigenvalues --- 0.33249 0.33663 0.34739 0.35392 0.35397 Eigenvalues --- 0.35803 0.35975 0.37097 0.37099 0.40584 Eigenvalues --- 0.42543 0.43450 0.44315 Eigenvectors required to have negative eigenvalues: R4 R8 D60 D58 D63 1 0.56949 0.56940 -0.17308 0.17306 -0.15254 D67 D3 D33 D20 D46 1 0.15253 -0.12041 0.12039 0.11463 -0.11463 Angle between quadratic step and forces= 82.42 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00013590 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61307 0.00000 0.00000 -0.00001 -0.00001 2.61306 R2 2.66723 0.00000 0.00000 0.00000 0.00000 2.66722 R3 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R4 4.34817 0.00000 0.00000 0.00015 0.00015 4.34833 R5 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R6 2.86224 0.00000 0.00000 0.00000 0.00000 2.86224 R7 2.61305 0.00000 0.00000 0.00001 0.00001 2.61306 R8 4.34851 0.00000 0.00000 -0.00019 -0.00019 4.34832 R9 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R10 2.86224 0.00000 0.00000 0.00000 0.00000 2.86224 R11 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R12 2.04356 0.00000 0.00000 0.00000 0.00000 2.04356 R13 2.61424 0.00000 0.00000 0.00000 0.00000 2.61425 R14 2.63213 0.00000 0.00000 0.00000 0.00000 2.63212 R15 2.04355 0.00000 0.00000 0.00000 0.00000 2.04356 R16 2.63212 0.00000 0.00000 0.00001 0.00001 2.63212 R17 2.07553 0.00000 0.00000 0.00000 0.00000 2.07553 R18 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R19 2.94355 0.00000 0.00000 0.00000 0.00000 2.94355 R20 2.07552 0.00000 0.00000 0.00000 0.00000 2.07553 R21 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R22 2.68446 -0.00001 0.00000 -0.00006 -0.00006 2.68440 R23 2.68434 0.00001 0.00000 0.00005 0.00005 2.68440 R24 2.08725 0.00000 0.00000 0.00000 0.00000 2.08725 R25 2.06655 0.00000 0.00000 0.00000 0.00000 2.06655 A1 2.06892 0.00000 0.00000 0.00001 0.00001 2.06893 A2 2.09669 0.00000 0.00000 -0.00001 -0.00001 2.09668 A3 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A4 1.69855 0.00000 0.00000 -0.00006 -0.00006 1.69849 A5 2.07695 0.00000 0.00000 0.00000 0.00000 2.07695 A6 2.10603 0.00000 0.00000 0.00004 0.00004 2.10607 A7 1.73623 0.00000 0.00000 0.00003 0.00003 1.73626 A8 1.64400 0.00000 0.00000 -0.00007 -0.00007 1.64393 A9 2.02369 0.00000 0.00000 -0.00001 -0.00001 2.02368 A10 1.69845 0.00000 0.00000 0.00004 0.00004 1.69849 A11 2.07696 0.00000 0.00000 -0.00001 -0.00001 2.07695 A12 2.10611 0.00000 0.00000 -0.00004 -0.00004 2.10607 A13 1.73628 0.00000 0.00000 -0.00002 -0.00002 1.73626 A14 1.64385 0.00000 0.00000 0.00008 0.00008 1.64394 A15 2.02368 0.00000 0.00000 0.00001 0.00001 2.02368 A16 2.06895 0.00000 0.00000 -0.00001 -0.00001 2.06893 A17 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A18 2.09667 0.00000 0.00000 0.00001 0.00001 2.09668 A19 1.54612 0.00000 0.00000 -0.00006 -0.00006 1.54605 A20 1.86842 0.00000 0.00000 -0.00003 -0.00003 1.86838 A21 1.78481 0.00000 0.00000 0.00002 0.00002 1.78483 A22 2.22084 0.00000 0.00000 0.00004 0.00004 2.22089 A23 2.03262 0.00000 0.00000 0.00002 0.00002 2.03264 A24 1.90157 0.00000 0.00000 -0.00002 -0.00002 1.90156 A25 1.86835 0.00000 0.00000 0.00004 0.00004 1.86838 A26 1.54596 0.00000 0.00000 0.00009 0.00009 1.54605 A27 1.78491 0.00000 0.00000 -0.00007 -0.00007 1.78483 A28 2.22093 0.00000 0.00000 -0.00005 -0.00005 2.22089 A29 1.90155 0.00000 0.00000 0.00001 0.00001 1.90156 A30 2.03264 0.00000 0.00000 0.00000 0.00000 2.03264 A31 1.92272 0.00000 0.00000 0.00001 0.00001 1.92274 A32 1.88599 0.00000 0.00000 -0.00002 -0.00002 1.88597 A33 1.96918 0.00000 0.00000 0.00000 0.00000 1.96917 A34 1.83824 0.00000 0.00000 0.00001 0.00001 1.83825 A35 1.93667 0.00000 0.00000 0.00000 0.00000 1.93667 A36 1.90562 0.00000 0.00000 0.00000 0.00000 1.90562 A37 1.96917 0.00000 0.00000 0.00000 0.00000 1.96917 A38 1.92276 0.00000 0.00000 -0.00002 -0.00002 1.92274 A39 1.88595 0.00000 0.00000 0.00002 0.00002 1.88597 A40 1.93666 0.00000 0.00000 0.00000 0.00000 1.93667 A41 1.90562 0.00000 0.00000 0.00000 0.00000 1.90562 A42 1.83826 0.00000 0.00000 -0.00001 -0.00001 1.83825 A43 1.84722 0.00000 0.00000 0.00000 0.00000 1.84721 A44 1.84726 0.00000 0.00000 -0.00005 -0.00005 1.84721 A45 1.87261 0.00000 0.00000 -0.00001 -0.00001 1.87260 A46 1.91795 0.00000 0.00000 0.00000 0.00000 1.91795 A47 1.91218 0.00000 0.00000 0.00003 0.00003 1.91220 A48 1.91794 0.00000 0.00000 0.00001 0.00001 1.91795 A49 1.91223 0.00000 0.00000 -0.00003 -0.00003 1.91220 A50 1.93004 0.00000 0.00000 0.00001 0.00001 1.93005 D1 -1.15238 0.00000 0.00000 0.00003 0.00003 -1.15234 D2 -2.98727 0.00000 0.00000 0.00003 0.00003 -2.98724 D3 0.58103 0.00000 0.00000 -0.00007 -0.00007 0.58096 D4 1.73965 0.00000 0.00000 0.00004 0.00004 1.73970 D5 -0.09524 0.00000 0.00000 0.00004 0.00004 -0.09520 D6 -2.81012 0.00000 0.00000 -0.00006 -0.00006 -2.81018 D7 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D8 2.89302 0.00000 0.00000 -0.00003 -0.00003 2.89298 D9 -2.89295 0.00000 0.00000 -0.00004 -0.00004 -2.89298 D10 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D11 -3.04000 0.00000 0.00000 0.00013 0.00013 -3.03987 D12 0.99640 0.00000 0.00000 0.00012 0.00012 0.99651 D13 -1.00158 0.00000 0.00000 0.00014 0.00014 -1.00145 D14 -0.92585 0.00000 0.00000 0.00013 0.00013 -0.92572 D15 3.11054 0.00000 0.00000 0.00011 0.00011 3.11066 D16 1.11256 0.00000 0.00000 0.00013 0.00013 1.11270 D17 1.11964 0.00000 0.00000 0.00011 0.00011 1.11975 D18 -1.12715 0.00000 0.00000 0.00009 0.00009 -1.12706 D19 -3.12513 0.00000 0.00000 0.00012 0.00012 -3.12502 D20 -0.55075 0.00000 0.00000 0.00027 0.00027 -0.55048 D21 -2.72570 0.00000 0.00000 0.00028 0.00028 -2.72542 D22 1.55780 0.00000 0.00000 0.00029 0.00029 1.55809 D23 1.21325 0.00000 0.00000 0.00017 0.00017 1.21342 D24 -0.96171 0.00000 0.00000 0.00018 0.00018 -0.96153 D25 -2.96139 0.00000 0.00000 0.00019 0.00019 -2.96120 D26 3.00517 0.00000 0.00000 0.00017 0.00017 3.00534 D27 0.83021 0.00000 0.00000 0.00018 0.00018 0.83039 D28 -1.16947 0.00000 0.00000 0.00019 0.00019 -1.16928 D29 1.15230 0.00000 0.00000 0.00004 0.00004 1.15234 D30 -1.73975 0.00000 0.00000 0.00005 0.00005 -1.73970 D31 2.98721 0.00000 0.00000 0.00004 0.00004 2.98724 D32 0.09515 0.00000 0.00000 0.00005 0.00005 0.09520 D33 -0.58089 0.00000 0.00000 -0.00007 -0.00007 -0.58096 D34 2.81024 0.00000 0.00000 -0.00006 -0.00006 2.81018 D35 -0.99662 0.00000 0.00000 0.00011 0.00011 -0.99651 D36 3.03975 0.00000 0.00000 0.00012 0.00012 3.03987 D37 1.00135 0.00000 0.00000 0.00010 0.00010 1.00145 D38 -3.11077 0.00000 0.00000 0.00011 0.00011 -3.11066 D39 0.92560 0.00000 0.00000 0.00012 0.00012 0.92572 D40 -1.11280 0.00000 0.00000 0.00010 0.00010 -1.11270 D41 1.12697 0.00000 0.00000 0.00009 0.00009 1.12706 D42 -1.11985 0.00000 0.00000 0.00010 0.00010 -1.11975 D43 3.12494 0.00000 0.00000 0.00008 0.00008 3.12502 D44 2.72515 0.00000 0.00000 0.00027 0.00027 2.72543 D45 -1.55837 0.00000 0.00000 0.00028 0.00028 -1.55809 D46 0.55021 0.00000 0.00000 0.00027 0.00027 0.55048 D47 0.96134 0.00000 0.00000 0.00018 0.00018 0.96153 D48 2.96101 0.00000 0.00000 0.00019 0.00019 2.96120 D49 -1.21360 0.00000 0.00000 0.00018 0.00018 -1.21342 D50 -0.83056 0.00000 0.00000 0.00017 0.00017 -0.83039 D51 1.16911 0.00000 0.00000 0.00018 0.00018 1.16928 D52 -3.00550 0.00000 0.00000 0.00016 0.00016 -3.00534 D53 0.00013 0.00000 0.00000 -0.00013 -0.00013 0.00000 D54 1.77285 0.00000 0.00000 0.00000 0.00000 1.77285 D55 -1.91788 0.00000 0.00000 -0.00007 -0.00007 -1.91794 D56 -1.77281 0.00000 0.00000 -0.00003 -0.00003 -1.77285 D57 -0.00009 0.00000 0.00000 0.00009 0.00009 0.00000 D58 2.59237 0.00000 0.00000 0.00003 0.00003 2.59240 D59 1.91807 0.00000 0.00000 -0.00013 -0.00013 1.91794 D60 -2.59240 0.00000 0.00000 0.00000 0.00000 -2.59239 D61 0.00006 0.00000 0.00000 -0.00006 -0.00006 0.00000 D62 2.16052 0.00000 0.00000 0.00014 0.00014 2.16065 D63 -2.47182 0.00000 0.00000 0.00008 0.00008 -2.47174 D64 0.18700 0.00000 0.00000 0.00017 0.00017 0.18717 D65 -2.16058 0.00000 0.00000 -0.00007 -0.00007 -2.16065 D66 -0.18711 0.00000 0.00000 -0.00006 -0.00006 -0.18717 D67 2.47188 0.00000 0.00000 -0.00014 -0.00014 2.47174 D68 0.00034 0.00000 0.00000 -0.00034 -0.00034 0.00000 D69 2.16768 0.00000 0.00000 -0.00036 -0.00036 2.16732 D70 -2.09695 0.00000 0.00000 -0.00037 -0.00037 -2.09732 D71 -2.16696 0.00000 0.00000 -0.00036 -0.00036 -2.16732 D72 0.00038 0.00000 0.00000 -0.00038 -0.00038 0.00000 D73 2.01894 0.00000 0.00000 -0.00039 -0.00039 2.01855 D74 2.09769 0.00000 0.00000 -0.00037 -0.00037 2.09732 D75 -2.01816 0.00000 0.00000 -0.00039 -0.00039 -2.01855 D76 0.00040 0.00000 0.00000 -0.00040 -0.00040 0.00000 D77 -0.30123 0.00000 0.00000 -0.00021 -0.00021 -0.30144 D78 1.78346 0.00000 0.00000 -0.00021 -0.00021 1.78325 D79 -2.37585 0.00000 0.00000 -0.00019 -0.00019 -2.37604 D80 0.30127 0.00000 0.00000 0.00017 0.00017 0.30144 D81 -1.78342 0.00000 0.00000 0.00018 0.00018 -1.78325 D82 2.37586 0.00000 0.00000 0.00018 0.00018 2.37604 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000654 0.001800 YES RMS Displacement 0.000136 0.001200 YES Predicted change in Energy=-2.353470D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3828 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4114 -DE/DX = 0.0 ! ! R3 R(1,23) 1.0871 -DE/DX = 0.0 ! ! R4 R(2,5) 2.301 -DE/DX = 0.0 ! ! R5 R(2,10) 1.0889 -DE/DX = 0.0 ! ! R6 R(2,14) 1.5146 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3828 -DE/DX = 0.0 ! ! R8 R(3,7) 2.3011 -DE/DX = 0.0 ! ! R9 R(3,9) 1.0889 -DE/DX = 0.0 ! ! R10 R(3,11) 1.5146 -DE/DX = 0.0 ! ! R11 R(4,22) 1.0871 -DE/DX = 0.0 ! ! R12 R(5,6) 1.0814 -DE/DX = 0.0 ! ! R13 R(5,7) 1.3834 -DE/DX = 0.0 ! ! R14 R(5,17) 1.3929 -DE/DX = 0.0 ! ! R15 R(7,8) 1.0814 -DE/DX = 0.0 ! ! R16 R(7,18) 1.3929 -DE/DX = 0.0 ! ! R17 R(11,12) 1.0983 -DE/DX = 0.0 ! ! R18 R(11,13) 1.0987 -DE/DX = 0.0 ! ! R19 R(11,14) 1.5577 -DE/DX = 0.0 ! ! R20 R(14,15) 1.0983 -DE/DX = 0.0 ! ! R21 R(14,16) 1.0987 -DE/DX = 0.0 ! ! R22 R(17,19) 1.4206 -DE/DX = 0.0 ! ! R23 R(18,19) 1.4205 -DE/DX = 0.0 ! ! R24 R(19,20) 1.1045 -DE/DX = 0.0 ! ! R25 R(19,21) 1.0936 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.5406 -DE/DX = 0.0 ! ! A2 A(2,1,23) 120.1314 -DE/DX = 0.0 ! ! A3 A(4,1,23) 119.762 -DE/DX = 0.0 ! ! A4 A(1,2,5) 97.3195 -DE/DX = 0.0 ! ! A5 A(1,2,10) 119.0003 -DE/DX = 0.0 ! ! A6 A(1,2,14) 120.6664 -DE/DX = 0.0 ! ! A7 A(5,2,10) 99.4787 -DE/DX = 0.0 ! ! A8 A(5,2,14) 94.1945 -DE/DX = 0.0 ! ! A9 A(10,2,14) 115.9491 -DE/DX = 0.0 ! ! A10 A(4,3,7) 97.3141 -DE/DX = 0.0 ! ! A11 A(4,3,9) 119.001 -DE/DX = 0.0 ! ! A12 A(4,3,11) 120.6711 -DE/DX = 0.0 ! ! A13 A(7,3,9) 99.4818 -DE/DX = 0.0 ! ! A14 A(7,3,11) 94.1859 -DE/DX = 0.0 ! ! A15 A(9,3,11) 115.9482 -DE/DX = 0.0 ! ! A16 A(1,4,3) 118.5418 -DE/DX = 0.0 ! ! A17 A(1,4,22) 119.7621 -DE/DX = 0.0 ! ! A18 A(3,4,22) 120.1304 -DE/DX = 0.0 ! ! A19 A(2,5,6) 88.5859 -DE/DX = 0.0 ! ! A20 A(2,5,7) 107.0523 -DE/DX = 0.0 ! ! A21 A(2,5,17) 102.2621 -DE/DX = 0.0 ! ! A22 A(6,5,7) 127.245 -DE/DX = 0.0 ! ! A23 A(6,5,17) 116.4606 -DE/DX = 0.0 ! ! A24 A(7,5,17) 108.9521 -DE/DX = 0.0 ! ! A25 A(3,7,5) 107.0484 -DE/DX = 0.0 ! ! A26 A(3,7,8) 88.577 -DE/DX = 0.0 ! ! A27 A(3,7,18) 102.2676 -DE/DX = 0.0 ! ! A28 A(5,7,8) 127.2501 -DE/DX = 0.0 ! ! A29 A(5,7,18) 108.9507 -DE/DX = 0.0 ! ! A30 A(8,7,18) 116.4615 -DE/DX = 0.0 ! ! A31 A(3,11,12) 110.164 -DE/DX = 0.0 ! ! A32 A(3,11,13) 108.0592 -DE/DX = 0.0 ! ! A33 A(3,11,14) 112.8255 -DE/DX = 0.0 ! ! A34 A(12,11,13) 105.3231 -DE/DX = 0.0 ! ! A35 A(12,11,14) 110.9631 -DE/DX = 0.0 ! ! A36 A(13,11,14) 109.184 -DE/DX = 0.0 ! ! A37 A(2,14,11) 112.8254 -DE/DX = 0.0 ! ! A38 A(2,14,15) 110.1658 -DE/DX = 0.0 ! ! A39 A(2,14,16) 108.0569 -DE/DX = 0.0 ! ! A40 A(11,14,15) 110.9625 -DE/DX = 0.0 ! ! A41 A(11,14,16) 109.1839 -DE/DX = 0.0 ! ! A42 A(15,14,16) 105.3245 -DE/DX = 0.0 ! ! A43 A(5,17,19) 105.8377 -DE/DX = 0.0 ! ! A44 A(7,18,19) 105.8401 -DE/DX = 0.0 ! ! A45 A(17,19,18) 107.2928 -DE/DX = 0.0 ! ! A46 A(17,19,20) 109.8906 -DE/DX = 0.0 ! ! A47 A(17,19,21) 109.5596 -DE/DX = 0.0 ! ! A48 A(18,19,20) 109.89 -DE/DX = 0.0 ! ! A49 A(18,19,21) 109.5627 -DE/DX = 0.0 ! ! A50 A(20,19,21) 110.5831 -DE/DX = 0.0 ! ! D1 D(4,1,2,5) -66.0263 -DE/DX = 0.0 ! ! D2 D(4,1,2,10) -171.158 -DE/DX = 0.0 ! ! D3 D(4,1,2,14) 33.2908 -DE/DX = 0.0 ! ! D4 D(23,1,2,5) 99.6747 -DE/DX = 0.0 ! ! D5 D(23,1,2,10) -5.4569 -DE/DX = 0.0 ! ! D6 D(23,1,2,14) -161.0081 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.0015 -DE/DX = 0.0 ! ! D8 D(2,1,4,22) 165.7578 -DE/DX = 0.0 ! ! D9 D(23,1,4,3) -165.7538 -DE/DX = 0.0 ! ! D10 D(23,1,4,22) 0.0025 -DE/DX = 0.0 ! ! D11 D(1,2,5,6) -174.1789 -DE/DX = 0.0 ! ! D12 D(1,2,5,7) 57.0892 -DE/DX = 0.0 ! ! D13 D(1,2,5,17) -57.3866 -DE/DX = 0.0 ! ! D14 D(10,2,5,6) -53.0471 -DE/DX = 0.0 ! ! D15 D(10,2,5,7) 178.2211 -DE/DX = 0.0 ! ! D16 D(10,2,5,17) 63.7452 -DE/DX = 0.0 ! ! D17 D(14,2,5,6) 64.1508 -DE/DX = 0.0 ! ! D18 D(14,2,5,7) -64.5811 -DE/DX = 0.0 ! ! D19 D(14,2,5,17) -179.0569 -DE/DX = 0.0 ! ! D20 D(1,2,14,11) -31.5556 -DE/DX = 0.0 ! ! D21 D(1,2,14,15) -156.1714 -DE/DX = 0.0 ! ! D22 D(1,2,14,16) 89.2552 -DE/DX = 0.0 ! ! D23 D(5,2,14,11) 69.514 -DE/DX = 0.0 ! ! D24 D(5,2,14,15) -55.1018 -DE/DX = 0.0 ! ! D25 D(5,2,14,16) -169.6752 -DE/DX = 0.0 ! ! D26 D(10,2,14,11) 172.1835 -DE/DX = 0.0 ! ! D27 D(10,2,14,15) 47.5677 -DE/DX = 0.0 ! ! D28 D(10,2,14,16) -67.0057 -DE/DX = 0.0 ! ! D29 D(7,3,4,1) 66.0221 -DE/DX = 0.0 ! ! D30 D(7,3,4,22) -99.6803 -DE/DX = 0.0 ! ! D31 D(9,3,4,1) 171.1543 -DE/DX = 0.0 ! ! D32 D(9,3,4,22) 5.4519 -DE/DX = 0.0 ! ! D33 D(11,3,4,1) -33.2826 -DE/DX = 0.0 ! ! D34 D(11,3,4,22) 161.0151 -DE/DX = 0.0 ! ! D35 D(4,3,7,5) -57.1019 -DE/DX = 0.0 ! ! D36 D(4,3,7,8) 174.1649 -DE/DX = 0.0 ! ! D37 D(4,3,7,18) 57.3732 -DE/DX = 0.0 ! ! D38 D(9,3,7,5) -178.2338 -DE/DX = 0.0 ! ! D39 D(9,3,7,8) 53.033 -DE/DX = 0.0 ! ! D40 D(9,3,7,18) -63.7586 -DE/DX = 0.0 ! ! D41 D(11,3,7,5) 64.5706 -DE/DX = 0.0 ! ! D42 D(11,3,7,8) -64.1625 -DE/DX = 0.0 ! ! D43 D(11,3,7,18) 179.0458 -DE/DX = 0.0 ! ! D44 D(4,3,11,12) 156.1398 -DE/DX = 0.0 ! ! D45 D(4,3,11,13) -89.288 -DE/DX = 0.0 ! ! D46 D(4,3,11,14) 31.5246 -DE/DX = 0.0 ! ! D47 D(7,3,11,12) 55.081 -DE/DX = 0.0 ! ! D48 D(7,3,11,13) 169.6532 -DE/DX = 0.0 ! ! D49 D(7,3,11,14) -69.5343 -DE/DX = 0.0 ! ! D50 D(9,3,11,12) -47.5874 -DE/DX = 0.0 ! ! D51 D(9,3,11,13) 66.9848 -DE/DX = 0.0 ! ! D52 D(9,3,11,14) -172.2026 -DE/DX = 0.0 ! ! D53 D(2,5,7,3) 0.0074 -DE/DX = 0.0 ! ! D54 D(2,5,7,8) 101.5769 -DE/DX = 0.0 ! ! D55 D(2,5,7,18) -109.8862 -DE/DX = 0.0 ! ! D56 D(6,5,7,3) -101.5748 -DE/DX = 0.0 ! ! D57 D(6,5,7,8) -0.0054 -DE/DX = 0.0 ! ! D58 D(6,5,7,18) 148.5316 -DE/DX = 0.0 ! ! D59 D(17,5,7,3) 109.8973 -DE/DX = 0.0 ! ! D60 D(17,5,7,8) -148.5333 -DE/DX = 0.0 ! ! D61 D(17,5,7,18) 0.0036 -DE/DX = 0.0 ! ! D62 D(2,5,17,19) 123.7884 -DE/DX = 0.0 ! ! D63 D(6,5,17,19) -141.6249 -DE/DX = 0.0 ! ! D64 D(7,5,17,19) 10.714 -DE/DX = 0.0 ! ! D65 D(3,7,18,19) -123.7923 -DE/DX = 0.0 ! ! D66 D(5,7,18,19) -10.7204 -DE/DX = 0.0 ! ! D67 D(8,7,18,19) 141.6281 -DE/DX = 0.0 ! ! D68 D(3,11,14,2) 0.0197 -DE/DX = 0.0 ! ! D69 D(3,11,14,15) 124.1989 -DE/DX = 0.0 ! ! D70 D(3,11,14,16) -120.1461 -DE/DX = 0.0 ! ! D71 D(12,11,14,2) -124.1577 -DE/DX = 0.0 ! ! D72 D(12,11,14,15) 0.0215 -DE/DX = 0.0 ! ! D73 D(12,11,14,16) 115.6765 -DE/DX = 0.0 ! ! D74 D(13,11,14,2) 120.1886 -DE/DX = 0.0 ! ! D75 D(13,11,14,15) -115.6322 -DE/DX = 0.0 ! ! D76 D(13,11,14,16) 0.0227 -DE/DX = 0.0 ! ! D77 D(5,17,19,18) -17.259 -DE/DX = 0.0 ! ! D78 D(5,17,19,20) 102.1847 -DE/DX = 0.0 ! ! D79 D(5,17,19,21) -136.126 -DE/DX = 0.0 ! ! D80 D(7,18,19,17) 17.2615 -DE/DX = 0.0 ! ! D81 D(7,18,19,20) -102.1825 -DE/DX = 0.0 ! ! 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THEORETICAL FOUNDATIONS OF PHYSICS TO THESE NEW NOTIONS FAILED COMPLETELY. IT WAS AS IF THE GROUND HAD BEEN PULLED OUT FROM UNDER ONE WITH NO FIRM FOUNDATION TO BE SEEN ANYWHERE, UPON WHICH ONE COULD HAVE BUILT. -- A.EINSTEIN Job cpu time: 0 days 0 hours 12 minutes 9.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 01 15:35:59 2017.