Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8216. 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 14-Nov-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 2\Endo\PM6\product I RC at BLY.chk Default route: MaxDisk=10GB ------------------------------------------------------------------- # opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine ------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.04029 -0.77326 -0.53633 C -0.72392 -1.30238 0.09896 C -0.60028 -0.67069 1.4697 C -0.60028 0.67068 1.4697 C -0.72391 1.30238 0.09897 C -2.04029 0.77327 -0.53632 H -2.15661 -1.16539 -1.56041 H -0.70694 -2.40844 0.14462 H -0.52209 -1.30959 2.33467 H -0.52209 1.30957 2.33468 H -0.70693 2.40844 0.14464 H -2.15662 1.16541 -1.5604 C 2.32543 0. 0.33499 C 0.42768 0.77934 -0.80262 C 0.42768 -0.77933 -0.80263 H 2.10712 0. 1.41222 H 0.40479 1.23377 -1.81083 H 0.4048 -1.23376 -1.81084 H 3.38831 0. 0.05838 O 1.72242 1.15208 -0.28326 O 1.72241 -1.15208 -0.28326 H -2.90164 -1.15586 0.03944 H -2.90163 1.15586 0.03946 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5545 estimate D2E/DX2 ! ! R2 R(1,6) 1.5465 estimate D2E/DX2 ! ! R3 R(1,7) 1.1027 estimate D2E/DX2 ! ! R4 R(1,22) 1.1044 estimate D2E/DX2 ! ! R5 R(2,3) 1.5143 estimate D2E/DX2 ! ! R6 R(2,8) 1.1071 estimate D2E/DX2 ! ! R7 R(2,15) 1.5533 estimate D2E/DX2 ! ! R8 R(3,4) 1.3414 estimate D2E/DX2 ! ! R9 R(3,9) 1.0782 estimate D2E/DX2 ! ! R10 R(4,5) 1.5143 estimate D2E/DX2 ! ! R11 R(4,10) 1.0782 estimate D2E/DX2 ! ! R12 R(5,6) 1.5545 estimate D2E/DX2 ! ! R13 R(5,11) 1.1071 estimate D2E/DX2 ! ! R14 R(5,14) 1.5533 estimate D2E/DX2 ! ! R15 R(6,12) 1.1027 estimate D2E/DX2 ! ! R16 R(6,23) 1.1044 estimate D2E/DX2 ! ! R17 R(13,16) 1.0991 estimate D2E/DX2 ! ! R18 R(13,19) 1.0983 estimate D2E/DX2 ! ! R19 R(13,20) 1.4398 estimate D2E/DX2 ! ! R20 R(13,21) 1.4398 estimate D2E/DX2 ! ! R21 R(14,15) 1.5587 estimate D2E/DX2 ! ! R22 R(14,17) 1.1061 estimate D2E/DX2 ! ! R23 R(14,20) 1.444 estimate D2E/DX2 ! ! R24 R(15,18) 1.1061 estimate D2E/DX2 ! ! R25 R(15,21) 1.444 estimate D2E/DX2 ! ! A1 A(2,1,6) 109.9 estimate D2E/DX2 ! ! A2 A(2,1,7) 110.3541 estimate D2E/DX2 ! ! A3 A(2,1,22) 109.2359 estimate D2E/DX2 ! ! A4 A(6,1,7) 110.8303 estimate D2E/DX2 ! ! A5 A(6,1,22) 110.2681 estimate D2E/DX2 ! ! A6 A(7,1,22) 106.1817 estimate D2E/DX2 ! ! A7 A(1,2,3) 107.2824 estimate D2E/DX2 ! ! A8 A(1,2,8) 111.7093 estimate D2E/DX2 ! ! A9 A(1,2,15) 106.0219 estimate D2E/DX2 ! ! A10 A(3,2,8) 112.2189 estimate D2E/DX2 ! ! A11 A(3,2,15) 108.9297 estimate D2E/DX2 ! ! A12 A(8,2,15) 110.4249 estimate D2E/DX2 ! ! A13 A(2,3,4) 114.654 estimate D2E/DX2 ! ! A14 A(2,3,9) 119.0067 estimate D2E/DX2 ! ! A15 A(4,3,9) 126.3394 estimate D2E/DX2 ! ! A16 A(3,4,5) 114.6539 estimate D2E/DX2 ! ! A17 A(3,4,10) 126.3393 estimate D2E/DX2 ! ! A18 A(5,4,10) 119.0067 estimate D2E/DX2 ! ! A19 A(4,5,6) 107.2823 estimate D2E/DX2 ! ! A20 A(4,5,11) 112.2189 estimate D2E/DX2 ! ! A21 A(4,5,14) 108.9299 estimate D2E/DX2 ! ! A22 A(6,5,11) 111.7093 estimate D2E/DX2 ! ! A23 A(6,5,14) 106.0219 estimate D2E/DX2 ! ! A24 A(11,5,14) 110.4249 estimate D2E/DX2 ! ! A25 A(1,6,5) 109.9 estimate D2E/DX2 ! ! A26 A(1,6,12) 110.8302 estimate D2E/DX2 ! ! A27 A(1,6,23) 110.268 estimate D2E/DX2 ! ! A28 A(5,6,12) 110.3542 estimate D2E/DX2 ! ! A29 A(5,6,23) 109.236 estimate D2E/DX2 ! ! A30 A(12,6,23) 106.1817 estimate D2E/DX2 ! ! A31 A(16,13,19) 116.0436 estimate D2E/DX2 ! ! A32 A(16,13,20) 109.7338 estimate D2E/DX2 ! ! A33 A(16,13,21) 109.7337 estimate D2E/DX2 ! ! A34 A(19,13,20) 107.287 estimate D2E/DX2 ! ! A35 A(19,13,21) 107.287 estimate D2E/DX2 ! ! A36 A(20,13,21) 106.2877 estimate D2E/DX2 ! ! A37 A(5,14,15) 109.6783 estimate D2E/DX2 ! ! A38 A(5,14,17) 112.0483 estimate D2E/DX2 ! ! A39 A(5,14,20) 111.6591 estimate D2E/DX2 ! ! A40 A(15,14,17) 114.2568 estimate D2E/DX2 ! ! A41 A(15,14,20) 104.9599 estimate D2E/DX2 ! ! A42 A(17,14,20) 103.9066 estimate D2E/DX2 ! ! A43 A(2,15,14) 109.6783 estimate D2E/DX2 ! ! A44 A(2,15,18) 112.0484 estimate D2E/DX2 ! ! A45 A(2,15,21) 111.6589 estimate D2E/DX2 ! ! A46 A(14,15,18) 114.2568 estimate D2E/DX2 ! ! A47 A(14,15,21) 104.9599 estimate D2E/DX2 ! ! A48 A(18,15,21) 103.9067 estimate D2E/DX2 ! ! A49 A(13,20,14) 108.8695 estimate D2E/DX2 ! ! A50 A(13,21,15) 108.8695 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 54.7439 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 178.1199 estimate D2E/DX2 ! ! D3 D(6,1,2,15) -61.5401 estimate D2E/DX2 ! ! D4 D(7,1,2,3) 177.2686 estimate D2E/DX2 ! ! D5 D(7,1,2,8) -59.3554 estimate D2E/DX2 ! ! D6 D(7,1,2,15) 60.9846 estimate D2E/DX2 ! ! D7 D(22,1,2,3) -66.3546 estimate D2E/DX2 ! ! D8 D(22,1,2,8) 57.0214 estimate D2E/DX2 ! ! D9 D(22,1,2,15) 177.3614 estimate D2E/DX2 ! ! D10 D(2,1,6,5) 0.0002 estimate D2E/DX2 ! ! D11 D(2,1,6,12) 122.2429 estimate D2E/DX2 ! ! D12 D(2,1,6,23) -120.4763 estimate D2E/DX2 ! ! D13 D(7,1,6,5) -122.2424 estimate D2E/DX2 ! ! D14 D(7,1,6,12) 0.0003 estimate D2E/DX2 ! ! D15 D(7,1,6,23) 117.2811 estimate D2E/DX2 ! ! D16 D(22,1,6,5) 120.4767 estimate D2E/DX2 ! ! D17 D(22,1,6,12) -117.2806 estimate D2E/DX2 ! ! D18 D(22,1,6,23) 0.0002 estimate D2E/DX2 ! ! D19 D(1,2,3,4) -57.6541 estimate D2E/DX2 ! ! D20 D(1,2,3,9) 122.3562 estimate D2E/DX2 ! ! D21 D(8,2,3,4) 179.2838 estimate D2E/DX2 ! ! D22 D(8,2,3,9) -0.7059 estimate D2E/DX2 ! ! D23 D(15,2,3,4) 56.6944 estimate D2E/DX2 ! ! D24 D(15,2,3,9) -123.2953 estimate D2E/DX2 ! ! D25 D(1,2,15,14) 61.3931 estimate D2E/DX2 ! ! D26 D(1,2,15,18) -66.6007 estimate D2E/DX2 ! ! D27 D(1,2,15,21) 177.3057 estimate D2E/DX2 ! ! D28 D(3,2,15,14) -53.773 estimate D2E/DX2 ! ! D29 D(3,2,15,18) 178.2332 estimate D2E/DX2 ! ! D30 D(3,2,15,21) 62.1396 estimate D2E/DX2 ! ! D31 D(8,2,15,14) -177.4355 estimate D2E/DX2 ! ! D32 D(8,2,15,18) 54.5707 estimate D2E/DX2 ! ! D33 D(8,2,15,21) -61.5229 estimate D2E/DX2 ! ! D34 D(2,3,4,5) -0.0001 estimate D2E/DX2 ! ! D35 D(2,3,4,10) -179.9887 estimate D2E/DX2 ! ! D36 D(9,3,4,5) 179.9887 estimate D2E/DX2 ! ! D37 D(9,3,4,10) 0.0001 estimate D2E/DX2 ! ! D38 D(3,4,5,6) 57.6543 estimate D2E/DX2 ! ! D39 D(3,4,5,11) -179.2836 estimate D2E/DX2 ! ! D40 D(3,4,5,14) -56.6942 estimate D2E/DX2 ! ! D41 D(10,4,5,6) -122.3562 estimate D2E/DX2 ! ! D42 D(10,4,5,11) 0.7059 estimate D2E/DX2 ! ! D43 D(10,4,5,14) 123.2954 estimate D2E/DX2 ! ! D44 D(4,5,6,1) -54.7443 estimate D2E/DX2 ! ! D45 D(4,5,6,12) -177.269 estimate D2E/DX2 ! ! D46 D(4,5,6,23) 66.3542 estimate D2E/DX2 ! ! D47 D(11,5,6,1) -178.1202 estimate D2E/DX2 ! ! D48 D(11,5,6,12) 59.3551 estimate D2E/DX2 ! ! D49 D(11,5,6,23) -57.0218 estimate D2E/DX2 ! ! D50 D(14,5,6,1) 61.5398 estimate D2E/DX2 ! ! D51 D(14,5,6,12) -60.9849 estimate D2E/DX2 ! ! D52 D(14,5,6,23) -177.3617 estimate D2E/DX2 ! ! D53 D(4,5,14,15) 53.7727 estimate D2E/DX2 ! ! D54 D(4,5,14,17) -178.2336 estimate D2E/DX2 ! ! D55 D(4,5,14,20) -62.14 estimate D2E/DX2 ! ! D56 D(6,5,14,15) -61.3933 estimate D2E/DX2 ! ! D57 D(6,5,14,17) 66.6004 estimate D2E/DX2 ! ! D58 D(6,5,14,20) -177.306 estimate D2E/DX2 ! ! D59 D(11,5,14,15) 177.4353 estimate D2E/DX2 ! ! D60 D(11,5,14,17) -54.571 estimate D2E/DX2 ! ! D61 D(11,5,14,20) 61.5226 estimate D2E/DX2 ! ! D62 D(16,13,20,14) -94.1993 estimate D2E/DX2 ! ! D63 D(19,13,20,14) 138.9197 estimate D2E/DX2 ! ! D64 D(21,13,20,14) 24.39 estimate D2E/DX2 ! ! D65 D(16,13,21,15) 94.1997 estimate D2E/DX2 ! ! D66 D(19,13,21,15) -138.9194 estimate D2E/DX2 ! ! D67 D(20,13,21,15) -24.3898 estimate D2E/DX2 ! ! D68 D(5,14,15,2) 0.0002 estimate D2E/DX2 ! ! D69 D(5,14,15,18) 126.7576 estimate D2E/DX2 ! ! D70 D(5,14,15,21) -120.0845 estimate D2E/DX2 ! ! D71 D(17,14,15,2) -126.7571 estimate D2E/DX2 ! ! D72 D(17,14,15,18) 0.0003 estimate D2E/DX2 ! ! D73 D(17,14,15,21) 113.1582 estimate D2E/DX2 ! ! D74 D(20,14,15,2) 120.0852 estimate D2E/DX2 ! ! D75 D(20,14,15,18) -113.1574 estimate D2E/DX2 ! ! D76 D(20,14,15,21) 0.0004 estimate D2E/DX2 ! ! D77 D(5,14,20,13) 103.9045 estimate D2E/DX2 ! ! D78 D(15,14,20,13) -14.8555 estimate D2E/DX2 ! ! D79 D(17,14,20,13) -135.1363 estimate D2E/DX2 ! ! D80 D(2,15,21,13) -103.905 estimate D2E/DX2 ! ! D81 D(14,15,21,13) 14.8548 estimate D2E/DX2 ! ! D82 D(18,15,21,13) 135.1357 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.040292 -0.773258 -0.536331 2 6 0 -0.723917 -1.302376 0.098958 3 6 0 -0.600278 -0.670692 1.469699 4 6 0 -0.600277 0.670681 1.469704 5 6 0 -0.723913 1.302375 0.098968 6 6 0 -2.040291 0.773266 -0.536322 7 1 0 -2.156615 -1.165388 -1.560413 8 1 0 -0.706935 -2.408439 0.144618 9 1 0 -0.522089 -1.309591 2.334670 10 1 0 -0.522086 1.309573 2.334680 11 1 0 -0.706927 2.408438 0.144636 12 1 0 -2.156619 1.165407 -1.560400 13 6 0 2.325428 0.000000 0.334992 14 6 0 0.427677 0.779337 -0.802623 15 6 0 0.427677 -0.779334 -0.802627 16 1 0 2.107124 0.000001 1.412216 17 1 0 0.404790 1.233765 -1.810829 18 1 0 0.404796 -1.233757 -1.810835 19 1 0 3.388310 -0.000002 0.058379 20 8 0 1.722417 1.152084 -0.283260 21 8 0 1.722413 -1.152084 -0.283256 22 1 0 -2.901635 -1.155856 0.039442 23 1 0 -2.901632 1.155857 0.039459 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554478 0.000000 3 C 2.471501 1.514345 0.000000 4 C 2.860556 2.405657 1.341373 0.000000 5 C 2.538644 2.604751 2.405656 1.514345 0.000000 6 C 1.546524 2.538644 2.860555 2.471498 1.554478 7 H 1.102742 2.196566 3.442163 3.869748 3.300914 8 H 2.217059 1.107135 2.187917 3.353835 3.711134 9 H 3.291693 2.244815 1.078184 2.162350 3.444047 10 H 3.858217 3.444048 2.162350 1.078184 2.244815 11 H 3.516357 3.711134 3.353835 2.187917 1.107136 12 H 2.195603 3.300918 3.869749 3.442163 2.196568 13 C 4.518478 3.324214 3.208916 3.208915 3.324209 14 C 2.927855 2.544120 2.884913 2.496391 1.553253 15 C 2.482302 1.553254 2.496389 2.884913 2.544120 16 H 4.647131 3.381660 2.789831 2.789827 3.381652 17 H 3.410412 3.369462 3.924154 3.476941 2.219460 18 H 2.795510 2.219462 3.476941 3.924155 3.369465 19 H 5.515553 4.313726 4.283746 4.283746 4.313724 20 O 4.234261 3.486404 3.433699 2.949498 2.480568 21 O 3.790185 2.480566 2.949489 3.433690 3.486399 22 H 1.104449 2.183453 2.752683 3.267742 3.284649 23 H 2.189732 3.284645 3.267736 2.752677 2.183453 6 7 8 9 10 6 C 0.000000 7 H 2.195603 0.000000 8 H 3.516357 2.560054 0.000000 9 H 3.858215 4.226599 2.457227 0.000000 10 H 3.291690 4.895801 4.319045 2.619164 0.000000 11 H 2.217059 4.216755 4.816877 4.319045 2.457227 12 H 1.102743 2.330795 4.216758 4.895802 4.226598 13 C 4.518477 5.003938 3.877118 3.717808 3.717804 14 C 2.482301 3.321862 3.513762 3.886937 3.320523 15 C 2.927858 2.720633 2.199682 3.320521 3.886937 16 H 4.647127 5.326737 3.914884 3.078752 3.078744 17 H 2.795505 3.518443 4.280812 4.951053 4.248540 18 H 3.410422 2.574531 2.537641 4.248538 4.951054 19 H 5.515553 5.892776 4.751740 4.710387 4.710385 20 O 3.790187 4.695603 4.331530 4.236887 3.451986 21 O 4.234260 4.083891 2.768255 3.451975 4.236876 22 H 2.189733 1.764846 2.529177 3.309674 4.124162 23 H 1.104449 2.915959 4.187118 4.124155 3.309669 11 12 13 14 15 11 H 0.000000 12 H 2.560055 0.000000 13 C 3.877111 5.003941 0.000000 14 C 2.199681 2.720636 2.345846 0.000000 15 C 3.513762 3.321870 2.345847 1.558671 0.000000 16 H 3.914870 5.326736 1.099122 2.886766 2.886769 17 H 2.537640 2.574530 3.132982 1.106123 2.251569 18 H 4.280815 3.518459 3.132979 2.251569 1.106123 19 H 4.751735 5.892780 1.098286 3.180258 3.180257 20 O 2.768254 4.083893 1.439846 1.443963 2.382534 21 O 4.331524 4.695610 1.439846 2.382534 1.443963 22 H 4.187123 2.915957 5.361487 3.941873 3.454731 23 H 2.529180 1.764847 5.361483 3.454731 3.941874 16 17 18 19 20 16 H 0.000000 17 H 3.848134 0.000000 18 H 3.848134 2.467522 0.000000 19 H 1.863951 3.730618 3.730612 0.000000 20 O 2.085649 2.018980 3.124396 2.054074 0.000000 21 O 2.085648 3.124402 2.018981 2.054074 2.304168 22 H 5.320543 4.479535 3.789733 6.395292 5.178087 23 H 5.320536 3.789731 4.479543 6.395290 4.635298 21 22 23 21 O 0.000000 22 H 4.635296 0.000000 23 H 5.178082 2.311713 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.040292 -0.773258 -0.536331 2 6 0 -0.723917 -1.302376 0.098958 3 6 0 -0.600278 -0.670692 1.469699 4 6 0 -0.600277 0.670681 1.469704 5 6 0 -0.723913 1.302375 0.098968 6 6 0 -2.040291 0.773266 -0.536322 7 1 0 -2.156615 -1.165388 -1.560413 8 1 0 -0.706935 -2.408439 0.144618 9 1 0 -0.522089 -1.309591 2.334670 10 1 0 -0.522086 1.309573 2.334680 11 1 0 -0.706927 2.408438 0.144636 12 1 0 -2.156619 1.165407 -1.560400 13 6 0 2.325428 0.000000 0.334992 14 6 0 0.427677 0.779337 -0.802623 15 6 0 0.427677 -0.779334 -0.802627 16 1 0 2.107124 0.000001 1.412216 17 1 0 0.404790 1.233765 -1.810829 18 1 0 0.404796 -1.233757 -1.810835 19 1 0 3.388310 -0.000002 0.058379 20 8 0 1.722417 1.152084 -0.283260 21 8 0 1.722413 -1.152084 -0.283256 22 1 0 -2.901635 -1.155856 0.039442 23 1 0 -2.901632 1.155857 0.039459 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0270327 1.1691590 1.0616843 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 673.4244751487 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.88D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.580889200 A.U. after 12 cycles NFock= 12 Conv=0.55D-08 -V/T= 2.0096 ********************************************************************** 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 -- -19.14338 -19.14338 -10.27061 -10.23983 -10.23965 Alpha occ. eigenvalues -- -10.19462 -10.19459 -10.18919 -10.18900 -10.18417 Alpha occ. eigenvalues -- -10.18334 -1.06230 -0.97505 -0.86205 -0.74932 Alpha occ. eigenvalues -- -0.74902 -0.74085 -0.63564 -0.60871 -0.59304 Alpha occ. eigenvalues -- -0.59200 -0.52572 -0.49655 -0.49607 -0.47691 Alpha occ. eigenvalues -- -0.46108 -0.43035 -0.42452 -0.41246 -0.39982 Alpha occ. eigenvalues -- -0.38816 -0.38002 -0.37524 -0.34914 -0.34169 Alpha occ. eigenvalues -- -0.31705 -0.30649 -0.30443 -0.26331 -0.25404 Alpha occ. eigenvalues -- -0.23230 Alpha virt. eigenvalues -- 0.01465 0.07641 0.09038 0.11845 0.12095 Alpha virt. eigenvalues -- 0.13802 0.13863 0.14090 0.15923 0.16034 Alpha virt. eigenvalues -- 0.16435 0.18111 0.18345 0.19330 0.20302 Alpha virt. eigenvalues -- 0.20977 0.22032 0.22514 0.23267 0.23916 Alpha virt. eigenvalues -- 0.25366 0.28710 0.30584 0.34320 0.40803 Alpha virt. eigenvalues -- 0.41239 0.48274 0.50696 0.52659 0.53343 Alpha virt. eigenvalues -- 0.53520 0.56057 0.56513 0.58068 0.59862 Alpha virt. eigenvalues -- 0.60458 0.61549 0.63635 0.64231 0.65560 Alpha virt. eigenvalues -- 0.68563 0.68665 0.70673 0.73099 0.74871 Alpha virt. eigenvalues -- 0.79251 0.80423 0.81911 0.82139 0.84075 Alpha virt. eigenvalues -- 0.84229 0.85030 0.85273 0.85969 0.86769 Alpha virt. eigenvalues -- 0.88534 0.89106 0.90076 0.91517 0.93340 Alpha virt. eigenvalues -- 0.94735 0.95284 0.97225 0.98341 1.01668 Alpha virt. eigenvalues -- 1.06257 1.10895 1.11577 1.14439 1.17301 Alpha virt. eigenvalues -- 1.19063 1.21362 1.26272 1.28298 1.30355 Alpha virt. eigenvalues -- 1.39412 1.39424 1.47816 1.48991 1.50926 Alpha virt. eigenvalues -- 1.58538 1.62198 1.64341 1.68479 1.70441 Alpha virt. eigenvalues -- 1.70814 1.71075 1.74901 1.75289 1.76034 Alpha virt. eigenvalues -- 1.80426 1.82723 1.83031 1.86330 1.86758 Alpha virt. eigenvalues -- 1.92186 1.95442 1.96256 1.96590 1.98466 Alpha virt. eigenvalues -- 2.02646 2.03322 2.05964 2.06125 2.10109 Alpha virt. eigenvalues -- 2.10352 2.13539 2.20953 2.22000 2.22770 Alpha virt. eigenvalues -- 2.24045 2.27075 2.29014 2.30068 2.36066 Alpha virt. eigenvalues -- 2.39367 2.40478 2.43591 2.43874 2.46804 Alpha virt. eigenvalues -- 2.47789 2.54228 2.59418 2.61452 2.65746 Alpha virt. eigenvalues -- 2.66308 2.69379 2.69575 2.70091 2.74811 Alpha virt. eigenvalues -- 2.77603 2.84217 2.86887 2.89217 2.92712 Alpha virt. eigenvalues -- 2.97418 3.13483 4.00085 4.17349 4.18051 Alpha virt. eigenvalues -- 4.26864 4.30015 4.42968 4.43199 4.56437 Alpha virt. eigenvalues -- 4.56632 4.71909 4.98237 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.119566 0.324318 -0.031764 -0.031479 -0.043306 0.350663 2 C 0.324318 5.078227 0.358594 -0.042523 0.006094 -0.043306 3 C -0.031764 0.358594 4.947626 0.660056 -0.042523 -0.031479 4 C -0.031479 -0.042523 0.660056 4.947626 0.358594 -0.031764 5 C -0.043306 0.006094 -0.042523 0.358594 5.078227 0.324318 6 C 0.350663 -0.043306 -0.031479 -0.031764 0.324318 5.119567 7 H 0.360643 -0.035456 0.005332 0.000989 0.001162 -0.033265 8 H -0.035480 0.369029 -0.036216 0.005950 0.000119 0.005142 9 H 0.003128 -0.044144 0.369106 -0.046766 0.005173 -0.000074 10 H -0.000074 0.005173 -0.046766 0.369106 -0.044144 0.003128 11 H 0.005142 0.000119 0.005950 -0.036216 0.369029 -0.035480 12 H -0.033265 0.001162 0.000989 0.005332 -0.035456 0.360642 13 C -0.000067 -0.000432 -0.000447 -0.000447 -0.000432 -0.000067 14 C -0.015263 -0.047074 -0.027357 -0.026570 0.340654 -0.036240 15 C -0.036240 0.340655 -0.026570 -0.027357 -0.047074 -0.015263 16 H -0.000109 0.002877 0.001987 0.001987 0.002877 -0.000109 17 H 0.000281 0.002811 0.000678 0.005473 -0.057028 0.000328 18 H 0.000328 -0.057028 0.005473 0.000678 0.002811 0.000281 19 H 0.000013 -0.000393 0.000436 0.000436 -0.000393 0.000013 20 O 0.000216 0.000026 -0.001085 0.005853 -0.050864 0.002987 21 O 0.002987 -0.050865 0.005853 -0.001085 0.000026 0.000216 22 H 0.365771 -0.025617 -0.004830 0.002185 0.001584 -0.031501 23 H -0.031501 0.001584 0.002185 -0.004830 -0.025617 0.365771 7 8 9 10 11 12 1 C 0.360643 -0.035480 0.003128 -0.000074 0.005142 -0.033265 2 C -0.035456 0.369029 -0.044144 0.005173 0.000119 0.001162 3 C 0.005332 -0.036216 0.369106 -0.046766 0.005950 0.000989 4 C 0.000989 0.005950 -0.046766 0.369106 -0.036216 0.005332 5 C 0.001162 0.000119 0.005173 -0.044144 0.369029 -0.035456 6 C -0.033265 0.005142 -0.000074 0.003128 -0.035480 0.360642 7 H 0.608068 -0.001911 -0.000189 0.000019 -0.000145 -0.008949 8 H -0.001911 0.605002 -0.005898 -0.000128 0.000002 -0.000145 9 H -0.000189 -0.005898 0.589128 -0.006060 -0.000128 0.000019 10 H 0.000019 -0.000128 -0.006060 0.589128 -0.005898 -0.000189 11 H -0.000145 0.000002 -0.000128 -0.005898 0.605002 -0.001911 12 H -0.008949 -0.000145 0.000019 -0.000189 -0.001911 0.608068 13 C -0.000004 -0.000357 -0.000157 -0.000157 -0.000358 -0.000004 14 C 0.001407 0.005011 0.000100 0.002318 -0.035642 -0.004650 15 C -0.004650 -0.035642 0.002318 0.000100 0.005011 0.001407 16 H -0.000003 0.000106 0.000419 0.000419 0.000106 -0.000003 17 H -0.000351 -0.000145 0.000017 -0.000168 -0.003874 0.005100 18 H 0.005100 -0.003874 -0.000168 0.000017 -0.000145 -0.000351 19 H 0.000000 -0.000002 -0.000003 -0.000003 -0.000002 0.000000 20 O 0.000001 -0.000059 -0.000030 0.000197 0.000563 0.000057 21 O 0.000057 0.000563 0.000197 -0.000030 -0.000059 0.000001 22 H -0.037342 -0.002447 0.000595 -0.000019 -0.000131 0.004491 23 H 0.004491 -0.000131 -0.000019 0.000595 -0.002447 -0.037342 13 14 15 16 17 18 1 C -0.000067 -0.015263 -0.036240 -0.000109 0.000281 0.000328 2 C -0.000432 -0.047074 0.340655 0.002877 0.002811 -0.057028 3 C -0.000447 -0.027357 -0.026570 0.001987 0.000678 0.005473 4 C -0.000447 -0.026570 -0.027357 0.001987 0.005473 0.000678 5 C -0.000432 0.340654 -0.047074 0.002877 -0.057028 0.002811 6 C -0.000067 -0.036240 -0.015263 -0.000109 0.000328 0.000281 7 H -0.000004 0.001407 -0.004650 -0.000003 -0.000351 0.005100 8 H -0.000357 0.005011 -0.035642 0.000106 -0.000145 -0.003874 9 H -0.000157 0.000100 0.002318 0.000419 0.000017 -0.000168 10 H -0.000157 0.002318 0.000100 0.000419 -0.000168 0.000017 11 H -0.000358 -0.035642 0.005011 0.000106 -0.003874 -0.000145 12 H -0.000004 -0.004650 0.001407 -0.000003 0.005100 -0.000351 13 C 4.664973 -0.054768 -0.054768 0.353343 0.006335 0.006335 14 C -0.054768 4.900735 0.324468 0.000783 0.365940 -0.032270 15 C -0.054768 0.324468 4.900735 0.000783 -0.032270 0.365939 16 H 0.353343 0.000783 0.000783 0.656815 -0.000475 -0.000475 17 H 0.006335 0.365940 -0.032270 -0.000475 0.615806 -0.004907 18 H 0.006335 -0.032270 0.365939 -0.000475 -0.004907 0.615806 19 H 0.363673 0.003501 0.003501 -0.058013 0.000139 0.000139 20 O 0.254598 0.239120 -0.036111 -0.049126 -0.042977 0.002221 21 O 0.254598 -0.036111 0.239120 -0.049126 0.002221 -0.042977 22 H 0.000002 0.000212 0.003857 0.000002 0.000020 -0.000217 23 H 0.000002 0.003857 0.000212 0.000002 -0.000217 0.000020 19 20 21 22 23 1 C 0.000013 0.000216 0.002987 0.365771 -0.031501 2 C -0.000393 0.000026 -0.050865 -0.025617 0.001584 3 C 0.000436 -0.001085 0.005853 -0.004830 0.002185 4 C 0.000436 0.005853 -0.001085 0.002185 -0.004830 5 C -0.000393 -0.050864 0.000026 0.001584 -0.025617 6 C 0.000013 0.002987 0.000216 -0.031501 0.365771 7 H 0.000000 0.000001 0.000057 -0.037342 0.004491 8 H -0.000002 -0.000059 0.000563 -0.002447 -0.000131 9 H -0.000003 -0.000030 0.000197 0.000595 -0.000019 10 H -0.000003 0.000197 -0.000030 -0.000019 0.000595 11 H -0.000002 0.000563 -0.000059 -0.000131 -0.002447 12 H 0.000000 0.000057 0.000001 0.004491 -0.037342 13 C 0.363673 0.254598 0.254598 0.000002 0.000002 14 C 0.003501 0.239120 -0.036111 0.000212 0.003857 15 C 0.003501 -0.036111 0.239120 0.003857 0.000212 16 H -0.058013 -0.049126 -0.049126 0.000002 0.000002 17 H 0.000139 -0.042977 0.002221 0.000020 -0.000217 18 H 0.000139 0.002221 -0.042977 -0.000217 0.000020 19 H 0.608305 -0.033409 -0.033409 0.000000 0.000000 20 O -0.033409 8.276397 -0.048518 0.000001 -0.000063 21 O -0.033409 -0.048518 8.276398 -0.000063 0.000001 22 H 0.000000 0.000001 -0.000063 0.590345 -0.010915 23 H 0.000000 -0.000063 0.000001 -0.010915 0.590345 Mulliken charges: 1 1 C -0.274510 2 C -0.143832 3 C -0.115230 4 C -0.115230 5 C -0.143832 6 C -0.274510 7 H 0.134997 8 H 0.131512 9 H 0.133436 10 H 0.133436 11 H 0.131512 12 H 0.134997 13 C 0.208606 14 C 0.127841 15 C 0.127841 16 H 0.134935 17 H 0.137260 18 H 0.137260 19 H 0.145471 20 O -0.519995 21 O -0.519995 22 H 0.144015 23 H 0.144015 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.004502 2 C -0.012320 3 C 0.018206 4 C 0.018205 5 C -0.012320 6 C 0.004502 13 C 0.489012 14 C 0.265101 15 C 0.265101 20 O -0.519995 21 O -0.519995 Electronic spatial extent (au): = 1341.4453 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.7063 Y= 0.0000 Z= 0.1964 Tot= 1.7176 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.1537 YY= -66.7133 ZZ= -61.9968 XY= 0.0000 XZ= 2.0695 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1991 YY= -1.7587 ZZ= 2.9578 XY= 0.0000 XZ= 2.0695 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 21.7803 YYY= 0.0000 ZZZ= -1.9851 XYY= -6.9837 XXY= -0.0001 XXZ= 3.5916 XZZ= 5.4081 YZZ= 0.0000 YYZ= 1.8681 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -888.7451 YYYY= -449.8670 ZZZZ= -349.8565 XXXY= -0.0001 XXXZ= 5.3162 YYYX= 0.0001 YYYZ= 0.0000 ZZZX= -2.1386 ZZZY= 0.0000 XXYY= -251.3964 XXZZ= -221.3062 YYZZ= -127.8324 XXYZ= 0.0000 YYXZ= -1.2542 ZZXY= 0.0000 N-N= 6.734244751487D+02 E-N=-2.512067818058D+03 KE= 4.958027613312D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008724966 -0.008365724 -0.000681348 2 6 -0.001141508 -0.001541412 -0.004368390 3 6 0.000441974 0.003019535 -0.006774204 4 6 0.000442513 -0.003019746 -0.006773951 5 6 -0.001141901 0.001542042 -0.004368220 6 6 -0.008725367 0.008365650 -0.000681898 7 1 0.001663926 0.000834314 0.002905500 8 1 0.000212747 0.008753067 -0.001314112 9 1 0.000525361 0.000149674 0.007337577 10 1 0.000525338 -0.000149691 0.007337556 11 1 0.000212637 -0.008753268 -0.001314180 12 1 0.001664051 -0.000834389 0.002905920 13 6 -0.020024473 -0.000000033 -0.023110936 14 6 0.013404816 0.006357121 0.003681691 15 6 0.013404560 -0.006357211 0.003682525 16 1 0.007759266 0.000000095 -0.001546932 17 1 -0.006647754 -0.005531768 0.005125724 18 1 -0.006647855 0.005531640 0.005125527 19 1 -0.001550297 0.000000041 0.008279940 20 8 0.002097206 -0.012021372 0.005366457 21 8 0.002097428 0.012021281 0.005366092 22 1 0.005076055 0.001275198 -0.003090133 23 1 0.005076242 -0.001275042 -0.003090204 ------------------------------------------------------------------- Cartesian Forces: Max 0.023110936 RMS 0.006488962 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013942847 RMS 0.002958158 Search for a local minimum. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00364 0.00622 0.01207 0.01319 0.01623 Eigenvalues --- 0.01902 0.01917 0.02697 0.03167 0.03626 Eigenvalues --- 0.03986 0.04479 0.04520 0.04909 0.04913 Eigenvalues --- 0.04916 0.05037 0.05515 0.06870 0.07309 Eigenvalues --- 0.07634 0.07751 0.07844 0.07857 0.08367 Eigenvalues --- 0.08527 0.08782 0.09459 0.10154 0.10228 Eigenvalues --- 0.11381 0.11859 0.12317 0.16000 0.16000 Eigenvalues --- 0.16724 0.18436 0.20529 0.23538 0.24177 Eigenvalues --- 0.25531 0.25753 0.27099 0.27427 0.28075 Eigenvalues --- 0.30088 0.32905 0.32905 0.33014 0.33014 Eigenvalues --- 0.33195 0.33195 0.33381 0.33381 0.33779 Eigenvalues --- 0.33872 0.35850 0.36051 0.36215 0.36215 Eigenvalues --- 0.39018 0.39107 0.50956 RFO step: Lambda=-7.61227239D-03 EMin= 3.63941295D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03205034 RMS(Int)= 0.00079940 Iteration 2 RMS(Cart)= 0.00077174 RMS(Int)= 0.00031605 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00031605 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93754 0.00090 0.00000 0.00464 0.00463 2.94217 R2 2.92251 0.00292 0.00000 0.01427 0.01425 2.93675 R3 2.08388 -0.00317 0.00000 -0.00929 -0.00929 2.07460 R4 2.08711 -0.00601 0.00000 -0.01770 -0.01770 2.06940 R5 2.86170 -0.00007 0.00000 -0.00160 -0.00173 2.85997 R6 2.09218 -0.00880 0.00000 -0.02613 -0.02613 2.06606 R7 2.93522 -0.00281 0.00000 -0.01012 -0.01001 2.92522 R8 2.53483 -0.00474 0.00000 -0.01005 -0.01038 2.52445 R9 2.03747 0.00584 0.00000 0.01578 0.01578 2.05326 R10 2.86170 -0.00007 0.00000 -0.00159 -0.00173 2.85997 R11 2.03747 0.00584 0.00000 0.01578 0.01578 2.05326 R12 2.93754 0.00090 0.00000 0.00464 0.00463 2.94217 R13 2.09218 -0.00880 0.00000 -0.02613 -0.02613 2.06606 R14 2.93522 -0.00281 0.00000 -0.01012 -0.01001 2.92522 R15 2.08388 -0.00317 0.00000 -0.00929 -0.00929 2.07460 R16 2.08711 -0.00601 0.00000 -0.01770 -0.01770 2.06940 R17 2.07704 -0.00306 0.00000 -0.00885 -0.00885 2.06819 R18 2.07546 -0.00359 0.00000 -0.01035 -0.01035 2.06511 R19 2.72091 -0.01394 0.00000 -0.03393 -0.03379 2.68713 R20 2.72091 -0.01394 0.00000 -0.03393 -0.03379 2.68713 R21 2.94546 -0.00408 0.00000 -0.01631 -0.01614 2.92933 R22 2.09027 -0.00681 0.00000 -0.02015 -0.02015 2.07012 R23 2.72870 -0.00600 0.00000 -0.01528 -0.01532 2.71337 R24 2.09027 -0.00681 0.00000 -0.02015 -0.02015 2.07012 R25 2.72870 -0.00600 0.00000 -0.01528 -0.01532 2.71337 A1 1.91812 -0.00160 0.00000 -0.01081 -0.01082 1.90730 A2 1.92604 -0.00037 0.00000 -0.01058 -0.01062 1.91542 A3 1.90653 0.00021 0.00000 0.00168 0.00174 1.90826 A4 1.93435 0.00067 0.00000 0.00215 0.00204 1.93639 A5 1.92454 0.00121 0.00000 0.01306 0.01300 1.93754 A6 1.85322 -0.00006 0.00000 0.00516 0.00512 1.85834 A7 1.87243 0.00144 0.00000 0.01369 0.01369 1.88612 A8 1.94969 -0.00169 0.00000 -0.01087 -0.01085 1.93885 A9 1.85043 0.00147 0.00000 0.00688 0.00677 1.85720 A10 1.95859 0.00058 0.00000 0.00292 0.00282 1.96141 A11 1.90118 -0.00118 0.00000 0.00102 0.00109 1.90228 A12 1.92728 -0.00052 0.00000 -0.01256 -0.01264 1.91464 A13 2.00109 -0.00010 0.00000 -0.00594 -0.00591 1.99518 A14 2.07706 0.00461 0.00000 0.03019 0.03018 2.10724 A15 2.20504 -0.00452 0.00000 -0.02425 -0.02427 2.18077 A16 2.00109 -0.00010 0.00000 -0.00594 -0.00591 1.99518 A17 2.20504 -0.00452 0.00000 -0.02425 -0.02427 2.18077 A18 2.07706 0.00461 0.00000 0.03019 0.03018 2.10724 A19 1.87243 0.00144 0.00000 0.01369 0.01369 1.88612 A20 1.95859 0.00058 0.00000 0.00292 0.00282 1.96141 A21 1.90118 -0.00118 0.00000 0.00102 0.00109 1.90228 A22 1.94970 -0.00169 0.00000 -0.01087 -0.01085 1.93885 A23 1.85043 0.00147 0.00000 0.00688 0.00677 1.85720 A24 1.92728 -0.00052 0.00000 -0.01256 -0.01264 1.91464 A25 1.91812 -0.00160 0.00000 -0.01081 -0.01082 1.90730 A26 1.93435 0.00067 0.00000 0.00215 0.00204 1.93639 A27 1.92454 0.00121 0.00000 0.01306 0.01300 1.93754 A28 1.92604 -0.00037 0.00000 -0.01058 -0.01062 1.91542 A29 1.90653 0.00021 0.00000 0.00168 0.00173 1.90826 A30 1.85322 -0.00006 0.00000 0.00516 0.00512 1.85834 A31 2.02534 -0.00739 0.00000 -0.07088 -0.07086 1.95448 A32 1.91522 0.00088 0.00000 0.00914 0.00886 1.92408 A33 1.91521 0.00088 0.00000 0.00914 0.00886 1.92408 A34 1.87251 0.00106 0.00000 0.01730 0.01662 1.88913 A35 1.87251 0.00106 0.00000 0.01730 0.01662 1.88914 A36 1.85507 0.00453 0.00000 0.02616 0.02583 1.88090 A37 1.91425 0.00012 0.00000 -0.00347 -0.00358 1.91067 A38 1.95561 -0.00292 0.00000 -0.03974 -0.04119 1.91442 A39 1.94882 0.00295 0.00000 0.03688 0.03678 1.98560 A40 1.99416 -0.00023 0.00000 -0.02973 -0.03105 1.96311 A41 1.83190 -0.00147 0.00000 0.00239 0.00215 1.83404 A42 1.81351 0.00193 0.00000 0.04131 0.04209 1.85561 A43 1.91425 0.00012 0.00000 -0.00347 -0.00358 1.91067 A44 1.95561 -0.00292 0.00000 -0.03974 -0.04119 1.91442 A45 1.94882 0.00295 0.00000 0.03688 0.03678 1.98559 A46 1.99416 -0.00023 0.00000 -0.02973 -0.03105 1.96311 A47 1.83190 -0.00147 0.00000 0.00239 0.00215 1.83404 A48 1.81351 0.00193 0.00000 0.04131 0.04209 1.85561 A49 1.90013 -0.00070 0.00000 -0.01051 -0.01028 1.88986 A50 1.90013 -0.00070 0.00000 -0.01051 -0.01028 1.88986 D1 0.95546 0.00018 0.00000 0.00517 0.00522 0.96069 D2 3.10878 0.00081 0.00000 0.01125 0.01112 3.11990 D3 -1.07408 0.00014 0.00000 -0.00585 -0.00608 -1.08016 D4 3.09392 -0.00029 0.00000 -0.00641 -0.00624 3.08768 D5 -1.03595 0.00034 0.00000 -0.00034 -0.00034 -1.03629 D6 1.06438 -0.00033 0.00000 -0.01744 -0.01754 1.04684 D7 -1.15811 -0.00044 0.00000 -0.00524 -0.00511 -1.16322 D8 0.99521 0.00019 0.00000 0.00083 0.00078 0.99599 D9 3.09554 -0.00048 0.00000 -0.01627 -0.01642 3.07912 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 2.13354 -0.00110 0.00000 -0.01924 -0.01923 2.11431 D12 -2.10271 -0.00001 0.00000 -0.00348 -0.00342 -2.10612 D13 -2.13353 0.00110 0.00000 0.01924 0.01923 -2.11431 D14 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D15 2.04694 0.00109 0.00000 0.01576 0.01581 2.06275 D16 2.10272 0.00001 0.00000 0.00348 0.00342 2.10613 D17 -2.04693 -0.00109 0.00000 -0.01576 -0.01581 -2.06274 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 -1.00625 -0.00105 0.00000 -0.00765 -0.00770 -1.01395 D20 2.13552 -0.00099 0.00000 -0.00979 -0.00984 2.12568 D21 3.12909 -0.00028 0.00000 -0.00531 -0.00538 3.12371 D22 -0.01232 -0.00022 0.00000 -0.00745 -0.00752 -0.01985 D23 0.98950 0.00082 0.00000 0.00798 0.00801 0.99751 D24 -2.15191 0.00089 0.00000 0.00584 0.00587 -2.14604 D25 1.07151 0.00100 0.00000 0.01072 0.01087 1.08238 D26 -1.16240 0.00346 0.00000 0.08348 0.08294 -1.07947 D27 3.09457 0.00101 0.00000 0.03330 0.03355 3.12811 D28 -0.93852 -0.00086 0.00000 -0.00919 -0.00915 -0.94766 D29 3.11076 0.00161 0.00000 0.06358 0.06292 -3.10951 D30 1.08454 -0.00085 0.00000 0.01340 0.01353 1.09807 D31 -3.09683 -0.00044 0.00000 -0.00525 -0.00513 -3.10196 D32 0.95244 0.00202 0.00000 0.06752 0.06694 1.01938 D33 -1.07378 -0.00043 0.00000 0.01734 0.01755 -1.05623 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 -3.14140 0.00007 0.00000 -0.00233 -0.00225 3.13954 D36 3.14140 -0.00007 0.00000 0.00233 0.00225 -3.13954 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 1.00626 0.00105 0.00000 0.00764 0.00769 1.01395 D39 -3.12909 0.00028 0.00000 0.00531 0.00538 -3.12371 D40 -0.98950 -0.00082 0.00000 -0.00798 -0.00801 -0.99751 D41 -2.13552 0.00099 0.00000 0.00979 0.00984 -2.12568 D42 0.01232 0.00022 0.00000 0.00745 0.00752 0.01985 D43 2.15191 -0.00089 0.00000 -0.00584 -0.00587 2.14604 D44 -0.95547 -0.00018 0.00000 -0.00517 -0.00522 -0.96069 D45 -3.09393 0.00029 0.00000 0.00642 0.00624 -3.08769 D46 1.15810 0.00044 0.00000 0.00524 0.00512 1.16321 D47 -3.10878 -0.00081 0.00000 -0.01124 -0.01112 -3.11990 D48 1.03594 -0.00034 0.00000 0.00034 0.00034 1.03628 D49 -0.99522 -0.00019 0.00000 -0.00083 -0.00078 -0.99600 D50 1.07407 -0.00014 0.00000 0.00585 0.00608 1.08015 D51 -1.06439 0.00033 0.00000 0.01744 0.01754 -1.04685 D52 -3.09555 0.00048 0.00000 0.01627 0.01642 -3.07913 D53 0.93851 0.00086 0.00000 0.00919 0.00915 0.94766 D54 -3.11076 -0.00161 0.00000 -0.06358 -0.06292 3.10950 D55 -1.08455 0.00085 0.00000 -0.01340 -0.01353 -1.09808 D56 -1.07152 -0.00100 0.00000 -0.01072 -0.01087 -1.08238 D57 1.16240 -0.00346 0.00000 -0.08348 -0.08294 1.07946 D58 -3.09457 -0.00101 0.00000 -0.03330 -0.03355 -3.12812 D59 3.09683 0.00044 0.00000 0.00524 0.00513 3.10196 D60 -0.95244 -0.00202 0.00000 -0.06752 -0.06694 -1.01938 D61 1.07377 0.00043 0.00000 -0.01734 -0.01755 1.05622 D62 -1.64409 -0.00379 0.00000 -0.04780 -0.04796 -1.69205 D63 2.42461 0.00415 0.00000 0.02298 0.02338 2.44799 D64 0.42569 0.00030 0.00000 -0.01728 -0.01711 0.40857 D65 1.64409 0.00379 0.00000 0.04780 0.04796 1.69206 D66 -2.42460 -0.00415 0.00000 -0.02298 -0.02338 -2.44798 D67 -0.42568 -0.00030 0.00000 0.01728 0.01711 -0.40857 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 2.21234 -0.00402 0.00000 -0.07970 -0.07936 2.13298 D70 -2.09587 -0.00271 0.00000 -0.04312 -0.04299 -2.13886 D71 -2.21233 0.00402 0.00000 0.07970 0.07936 -2.13297 D72 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D73 1.97498 0.00132 0.00000 0.03658 0.03637 2.01135 D74 2.09588 0.00271 0.00000 0.04312 0.04299 2.13887 D75 -1.97497 -0.00132 0.00000 -0.03659 -0.03637 -2.01134 D76 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D77 1.81347 0.00154 0.00000 0.03113 0.03125 1.84472 D78 -0.25928 0.00073 0.00000 0.01457 0.01430 -0.24498 D79 -2.35857 0.00077 0.00000 0.02823 0.02899 -2.32958 D80 -1.81349 -0.00154 0.00000 -0.03113 -0.03124 -1.84473 D81 0.25927 -0.00073 0.00000 -0.01456 -0.01429 0.24497 D82 2.35856 -0.00077 0.00000 -0.02822 -0.02899 2.32957 Item Value Threshold Converged? Maximum Force 0.013943 0.000450 NO RMS Force 0.002958 0.000300 NO Maximum Displacement 0.178904 0.001800 NO RMS Displacement 0.032087 0.001200 NO Predicted change in Energy=-4.147041D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.041685 -0.777028 -0.551318 2 6 0 -0.729515 -1.291108 0.110464 3 6 0 -0.621929 -0.667946 1.485441 4 6 0 -0.621926 0.667934 1.485446 5 6 0 -0.729511 1.291107 0.110474 6 6 0 -2.041684 0.777036 -0.551309 7 1 0 -2.119937 -1.169498 -1.573605 8 1 0 -0.708617 -2.383648 0.145782 9 1 0 -0.554283 -1.290367 2.373459 10 1 0 -0.554278 1.290347 2.373469 11 1 0 -0.708610 2.383646 0.145800 12 1 0 -2.119940 1.169518 -1.573592 13 6 0 2.343671 0.000000 0.289837 14 6 0 0.435109 0.775067 -0.769035 15 6 0 0.435110 -0.775065 -0.769038 16 1 0 2.201796 0.000002 1.375041 17 1 0 0.349544 1.193894 -1.777643 18 1 0 0.349549 -1.193888 -1.777648 19 1 0 3.401502 0.000000 0.015571 20 8 0 1.734612 1.148699 -0.285947 21 8 0 1.734610 -1.148698 -0.285944 22 1 0 -2.903233 -1.169704 -0.001099 23 1 0 -2.903230 1.169707 -0.001083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.556928 0.000000 3 C 2.485154 1.513428 0.000000 4 C 2.872635 2.395829 1.335881 0.000000 5 C 2.537114 2.582215 2.395829 1.513428 0.000000 6 C 1.554063 2.537114 2.872634 2.485153 1.556928 7 H 1.097829 2.187270 3.442868 3.870140 3.289982 8 H 2.200965 1.093310 2.178493 3.333822 3.674983 9 H 3.321175 2.269770 1.086536 2.151299 3.437414 10 H 3.878247 3.437413 2.151299 1.086536 2.269770 11 H 3.500417 3.674983 3.333822 2.178493 1.093310 12 H 2.200047 3.289986 3.870141 3.442868 2.187271 13 C 4.532401 3.338204 3.266559 3.266555 3.338199 14 C 2.931025 2.529614 2.877895 2.492285 1.547958 15 C 2.486346 1.547958 2.492284 2.877893 2.529614 16 H 4.724591 3.443647 2.903750 2.903744 3.443638 17 H 3.332624 3.302204 3.880454 3.445016 2.176877 18 H 2.719496 2.176878 3.445016 3.880455 3.302207 19 H 5.527515 4.329118 4.335282 4.335279 4.329115 20 O 4.247265 3.490232 3.462846 2.987012 2.499867 21 O 3.803809 2.499866 2.987005 3.462836 3.490227 22 H 1.095080 2.179963 2.768738 3.284980 3.285286 23 H 2.198816 3.285284 3.284974 2.768734 2.179963 6 7 8 9 10 6 C 0.000000 7 H 2.200047 0.000000 8 H 3.500417 2.534221 0.000000 9 H 3.878245 4.247964 2.486288 0.000000 10 H 3.321173 4.907293 4.299378 2.580714 0.000000 11 H 2.200965 4.192020 4.767294 4.299378 2.486288 12 H 1.097829 2.339016 4.192024 4.907293 4.247963 13 C 4.532400 4.976339 3.875435 3.795348 3.795343 14 C 2.486345 3.310125 3.481735 3.888468 3.334626 15 C 2.931028 2.707613 2.175442 3.334625 3.888466 16 H 4.724587 5.360935 3.957697 3.202790 3.202779 17 H 2.719492 3.424265 4.197389 4.921393 4.249462 18 H 3.332633 2.478022 2.496964 4.249461 4.921393 19 H 5.527514 5.863403 4.753084 4.782564 4.782560 20 O 3.803809 4.678638 4.316623 4.273234 3.511635 21 O 4.247265 4.063993 2.771434 3.511627 4.273222 22 H 2.198816 1.756794 2.512285 3.342253 4.148255 23 H 1.095080 2.925449 4.179022 4.148248 3.342249 11 12 13 14 15 11 H 0.000000 12 H 2.534220 0.000000 13 C 3.875427 4.976341 0.000000 14 C 2.175441 2.707615 2.316149 0.000000 15 C 3.481735 3.310134 2.316150 1.550132 0.000000 16 H 3.957683 5.360933 1.094438 2.884262 2.884265 17 H 2.496965 2.478020 3.110692 1.095458 2.213912 18 H 4.197393 3.424282 3.110690 2.213912 1.095458 19 H 4.753078 5.863407 1.092807 3.164779 3.164778 20 O 2.771432 4.063993 1.421966 1.435856 2.371276 21 O 4.316617 4.678645 1.421967 2.371276 1.435856 22 H 4.179025 2.925447 5.383573 3.939085 3.448189 23 H 2.512286 1.756794 5.383569 3.448188 3.939086 16 17 18 19 20 16 H 0.000000 17 H 3.846509 0.000000 18 H 3.846510 2.387782 0.000000 19 H 1.813133 3.735700 3.735695 0.000000 20 O 2.072835 2.036078 3.103431 2.046691 0.000000 21 O 2.072835 3.103436 2.036079 2.046692 2.297397 22 H 5.415099 4.395823 3.706387 6.412346 5.192855 23 H 5.415091 3.706385 4.395832 6.412343 4.646630 21 22 23 21 O 0.000000 22 H 4.646630 0.000000 23 H 5.192851 2.339410 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.038961 -0.777027 -0.565844 2 6 0 -0.730754 -1.291108 0.103736 3 6 0 -0.631354 -0.667947 1.479329 4 6 0 -0.631351 0.667933 1.479335 5 6 0 -0.730749 1.291107 0.103748 6 6 0 -2.038960 0.777037 -0.565834 7 1 0 -2.111127 -1.169497 -1.588579 8 1 0 -0.710067 -2.383648 0.139177 9 1 0 -0.568996 -1.290368 2.367734 10 1 0 -0.568990 1.290345 2.367746 11 1 0 -0.710059 2.383646 0.139199 12 1 0 -2.111130 1.169519 -1.588564 13 6 0 2.341310 0.000000 0.301400 14 6 0 0.439085 0.775068 -0.768814 15 6 0 0.439085 -0.775064 -0.768818 16 1 0 2.192978 0.000000 1.385740 17 1 0 0.359525 1.193896 -1.777913 18 1 0 0.359530 -1.193886 -1.777920 19 1 0 3.400755 -0.000001 0.033435 20 8 0 1.735690 1.148699 -0.277999 21 8 0 1.735687 -1.148698 -0.277997 22 1 0 -2.903770 -1.169703 -0.020764 23 1 0 -2.903766 1.169707 -0.020746 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0392025 1.1590086 1.0566767 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.1475938333 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= 9.05D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 2\Endo\PM6\product IRC at BLY.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000000 0.003127 0.000000 Ang= -0.36 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.585294680 A.U. after 11 cycles NFock= 11 Conv=0.45D-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 -0.000730114 -0.001048884 -0.000625572 2 6 -0.000113627 -0.000417025 0.000885762 3 6 0.000052373 -0.003884770 -0.001275921 4 6 0.000052423 0.003884759 -0.001275838 5 6 -0.000113714 0.000417147 0.000885817 6 6 -0.000730197 0.001048816 -0.000625609 7 1 0.000553579 0.000229098 0.000030727 8 1 -0.000084536 -0.000380129 -0.000025428 9 1 0.000086987 0.001079440 0.000857594 10 1 0.000086961 -0.001079421 0.000857564 11 1 -0.000084540 0.000380108 -0.000025398 12 1 0.000553640 -0.000229089 0.000030762 13 6 -0.007301388 0.000000017 -0.008428073 14 6 0.005339836 0.002323177 0.001616145 15 6 0.005339685 -0.002323199 0.001616350 16 1 0.002039639 -0.000000009 0.002532893 17 1 -0.001180440 -0.000408658 -0.000774540 18 1 -0.001180459 0.000408614 -0.000774555 19 1 0.002176628 -0.000000037 0.002023097 20 8 -0.003074664 -0.005432208 0.001059892 21 8 -0.003074618 0.005432249 0.001059753 22 1 0.000693282 0.000213359 0.000187290 23 1 0.000693265 -0.000213353 0.000187288 ------------------------------------------------------------------- Cartesian Forces: Max 0.008428073 RMS 0.002241524 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005067969 RMS 0.000916527 Search for a local minimum. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.41D-03 DEPred=-4.15D-03 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 3.12D-01 DXNew= 5.0454D-01 9.3732D-01 Trust test= 1.06D+00 RLast= 3.12D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00366 0.00626 0.01178 0.01315 0.01619 Eigenvalues --- 0.01864 0.01959 0.02901 0.03153 0.03704 Eigenvalues --- 0.04214 0.04485 0.04571 0.04870 0.04893 Eigenvalues --- 0.04934 0.05012 0.05471 0.06583 0.07022 Eigenvalues --- 0.07457 0.07570 0.07730 0.07739 0.08346 Eigenvalues --- 0.08369 0.08822 0.09278 0.09753 0.10088 Eigenvalues --- 0.11664 0.12082 0.12383 0.15459 0.16000 Eigenvalues --- 0.16861 0.18496 0.20624 0.23439 0.24219 Eigenvalues --- 0.25527 0.25746 0.27028 0.27415 0.28053 Eigenvalues --- 0.30105 0.32000 0.32905 0.32975 0.33014 Eigenvalues --- 0.33182 0.33195 0.33359 0.33381 0.33835 Eigenvalues --- 0.34374 0.34772 0.35910 0.36215 0.36248 Eigenvalues --- 0.38992 0.39051 0.51772 RFO step: Lambda=-5.08879600D-04 EMin= 3.65915363D-03 Quartic linear search produced a step of 0.16910. Iteration 1 RMS(Cart)= 0.00718999 RMS(Int)= 0.00008108 Iteration 2 RMS(Cart)= 0.00004974 RMS(Int)= 0.00006293 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006293 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94217 -0.00008 0.00078 -0.00105 -0.00027 2.94190 R2 2.93675 0.00115 0.00241 0.00265 0.00506 2.94182 R3 2.07460 -0.00015 -0.00157 0.00045 -0.00112 2.07348 R4 2.06940 -0.00053 -0.00299 -0.00001 -0.00300 2.06640 R5 2.85997 -0.00047 -0.00029 -0.00168 -0.00199 2.85797 R6 2.06606 0.00038 -0.00442 0.00407 -0.00035 2.06571 R7 2.92522 -0.00016 -0.00169 0.00065 -0.00102 2.92420 R8 2.52445 0.00257 -0.00176 0.00619 0.00438 2.52883 R9 2.05326 0.00009 0.00267 -0.00136 0.00131 2.05456 R10 2.85997 -0.00047 -0.00029 -0.00168 -0.00199 2.85797 R11 2.05326 0.00009 0.00267 -0.00136 0.00131 2.05456 R12 2.94217 -0.00008 0.00078 -0.00105 -0.00027 2.94190 R13 2.06606 0.00038 -0.00442 0.00407 -0.00035 2.06571 R14 2.92522 -0.00016 -0.00169 0.00066 -0.00102 2.92420 R15 2.07460 -0.00015 -0.00157 0.00045 -0.00112 2.07348 R16 2.06940 -0.00053 -0.00299 -0.00001 -0.00300 2.06640 R17 2.06819 0.00225 -0.00150 0.00870 0.00720 2.07539 R18 2.06511 0.00160 -0.00175 0.00659 0.00484 2.06995 R19 2.68713 -0.00398 -0.00571 -0.00941 -0.01508 2.67205 R20 2.68713 -0.00398 -0.00571 -0.00941 -0.01508 2.67205 R21 2.92933 0.00012 -0.00273 0.00526 0.00254 2.93186 R22 2.07012 0.00065 -0.00341 0.00440 0.00099 2.07111 R23 2.71337 -0.00507 -0.00259 -0.01318 -0.01579 2.69759 R24 2.07012 0.00065 -0.00341 0.00440 0.00099 2.07111 R25 2.71337 -0.00507 -0.00259 -0.01318 -0.01579 2.69759 A1 1.90730 0.00017 -0.00183 0.00313 0.00129 1.90859 A2 1.91542 -0.00019 -0.00180 -0.00203 -0.00384 1.91158 A3 1.90826 -0.00025 0.00029 -0.00370 -0.00339 1.90487 A4 1.93639 -0.00003 0.00034 -0.00149 -0.00117 1.93522 A5 1.93754 -0.00001 0.00220 -0.00102 0.00117 1.93871 A6 1.85834 0.00031 0.00087 0.00500 0.00585 1.86420 A7 1.88612 0.00029 0.00232 0.00020 0.00250 1.88863 A8 1.93885 0.00019 -0.00183 0.00175 -0.00008 1.93876 A9 1.85720 -0.00085 0.00115 -0.00792 -0.00679 1.85041 A10 1.96141 -0.00001 0.00048 0.00272 0.00318 1.96459 A11 1.90228 -0.00003 0.00018 -0.00154 -0.00133 1.90094 A12 1.91464 0.00035 -0.00214 0.00408 0.00193 1.91657 A13 1.99518 -0.00003 -0.00100 0.00279 0.00179 1.99697 A14 2.10724 0.00143 0.00510 0.00592 0.01102 2.11826 A15 2.18077 -0.00140 -0.00410 -0.00871 -0.01282 2.16795 A16 1.99518 -0.00003 -0.00100 0.00279 0.00179 1.99697 A17 2.18077 -0.00140 -0.00410 -0.00871 -0.01282 2.16795 A18 2.10724 0.00143 0.00510 0.00592 0.01102 2.11826 A19 1.88612 0.00029 0.00232 0.00020 0.00251 1.88863 A20 1.96141 -0.00001 0.00048 0.00272 0.00318 1.96459 A21 1.90228 -0.00003 0.00018 -0.00154 -0.00133 1.90094 A22 1.93885 0.00019 -0.00183 0.00175 -0.00008 1.93876 A23 1.85720 -0.00085 0.00115 -0.00792 -0.00679 1.85041 A24 1.91464 0.00035 -0.00214 0.00408 0.00193 1.91657 A25 1.90730 0.00017 -0.00183 0.00313 0.00129 1.90859 A26 1.93639 -0.00003 0.00034 -0.00149 -0.00116 1.93522 A27 1.93754 -0.00001 0.00220 -0.00102 0.00117 1.93871 A28 1.91542 -0.00019 -0.00180 -0.00204 -0.00384 1.91158 A29 1.90826 -0.00025 0.00029 -0.00370 -0.00339 1.90487 A30 1.85834 0.00031 0.00087 0.00500 0.00585 1.86420 A31 1.95448 -0.00240 -0.01198 -0.01947 -0.03143 1.92305 A32 1.92408 0.00046 0.00150 0.00396 0.00537 1.92945 A33 1.92408 0.00046 0.00150 0.00396 0.00537 1.92945 A34 1.88913 0.00061 0.00281 0.00614 0.00877 1.89790 A35 1.88914 0.00061 0.00281 0.00614 0.00877 1.89790 A36 1.88090 0.00036 0.00437 0.00000 0.00429 1.88519 A37 1.91067 0.00037 -0.00060 0.00247 0.00185 1.91252 A38 1.91442 -0.00036 -0.00696 0.00026 -0.00698 1.90745 A39 1.98560 0.00004 0.00622 -0.00611 0.00011 1.98570 A40 1.96311 -0.00019 -0.00525 -0.00184 -0.00733 1.95578 A41 1.83404 -0.00064 0.00036 -0.00260 -0.00229 1.83175 A42 1.85561 0.00078 0.00712 0.00761 0.01488 1.87048 A43 1.91067 0.00037 -0.00060 0.00247 0.00185 1.91252 A44 1.91442 -0.00036 -0.00697 0.00026 -0.00698 1.90745 A45 1.98559 0.00004 0.00622 -0.00611 0.00011 1.98570 A46 1.96311 -0.00019 -0.00525 -0.00184 -0.00733 1.95578 A47 1.83404 -0.00064 0.00036 -0.00260 -0.00229 1.83175 A48 1.85561 0.00078 0.00712 0.00761 0.01488 1.87049 A49 1.88986 0.00049 -0.00174 0.00338 0.00170 1.89156 A50 1.88986 0.00049 -0.00174 0.00338 0.00170 1.89156 D1 0.96069 -0.00027 0.00088 -0.00560 -0.00471 0.95597 D2 3.11990 0.00004 0.00188 -0.00092 0.00094 3.12083 D3 -1.08016 0.00006 -0.00103 0.00017 -0.00090 -1.08106 D4 3.08768 -0.00032 -0.00105 -0.00673 -0.00776 3.07992 D5 -1.03629 -0.00001 -0.00006 -0.00205 -0.00211 -1.03840 D6 1.04684 0.00000 -0.00297 -0.00097 -0.00395 1.04289 D7 -1.16322 -0.00021 -0.00086 -0.00399 -0.00484 -1.16805 D8 0.99599 0.00011 0.00013 0.00069 0.00081 0.99680 D9 3.07912 0.00012 -0.00278 0.00177 -0.00102 3.07810 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 2.11431 -0.00015 -0.00325 -0.00143 -0.00468 2.10963 D12 -2.10612 0.00021 -0.00058 0.00320 0.00263 -2.10349 D13 -2.11431 0.00015 0.00325 0.00143 0.00468 -2.10963 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 2.06275 0.00036 0.00267 0.00463 0.00731 2.07007 D16 2.10613 -0.00021 0.00058 -0.00320 -0.00264 2.10349 D17 -2.06274 -0.00036 -0.00267 -0.00463 -0.00732 -2.07006 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 -1.01395 0.00042 -0.00130 0.00602 0.00472 -1.00923 D20 2.12568 0.00044 -0.00166 0.00702 0.00536 2.13104 D21 3.12371 -0.00002 -0.00091 0.00189 0.00096 3.12466 D22 -0.01985 -0.00001 -0.00127 0.00288 0.00160 -0.01825 D23 0.99751 -0.00044 0.00135 -0.00401 -0.00266 0.99485 D24 -2.14604 -0.00042 0.00099 -0.00301 -0.00202 -2.14806 D25 1.08238 0.00008 0.00184 -0.00058 0.00129 1.08367 D26 -1.07947 0.00031 0.01402 -0.00010 0.01383 -1.06564 D27 3.12811 -0.00045 0.00567 -0.00598 -0.00027 3.12784 D28 -0.94766 0.00020 -0.00155 0.00414 0.00260 -0.94506 D29 -3.10951 0.00043 0.01064 0.00462 0.01514 -3.09437 D30 1.09807 -0.00033 0.00229 -0.00126 0.00104 1.09911 D31 -3.10196 0.00000 -0.00087 -0.00088 -0.00173 -3.10369 D32 1.01938 0.00024 0.01132 -0.00040 0.01081 1.03019 D33 -1.05623 -0.00052 0.00297 -0.00629 -0.00329 -1.05952 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 3.13954 0.00002 -0.00038 0.00107 0.00069 3.14023 D36 -3.13954 -0.00002 0.00038 -0.00107 -0.00070 -3.14023 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 1.01395 -0.00042 0.00130 -0.00602 -0.00472 1.00923 D39 -3.12371 0.00002 0.00091 -0.00188 -0.00095 -3.12466 D40 -0.99751 0.00044 -0.00135 0.00401 0.00266 -0.99485 D41 -2.12568 -0.00044 0.00166 -0.00702 -0.00536 -2.13104 D42 0.01985 0.00001 0.00127 -0.00288 -0.00160 0.01825 D43 2.14604 0.00042 -0.00099 0.00301 0.00202 2.14806 D44 -0.96069 0.00027 -0.00088 0.00560 0.00471 -0.95598 D45 -3.08769 0.00032 0.00105 0.00673 0.00776 -3.07993 D46 1.16321 0.00021 0.00087 0.00399 0.00484 1.16805 D47 -3.11990 -0.00004 -0.00188 0.00092 -0.00093 -3.12084 D48 1.03628 0.00001 0.00006 0.00205 0.00211 1.03840 D49 -0.99600 -0.00011 -0.00013 -0.00069 -0.00081 -0.99681 D50 1.08015 -0.00006 0.00103 -0.00017 0.00090 1.08105 D51 -1.04685 0.00000 0.00297 0.00097 0.00395 -1.04290 D52 -3.07913 -0.00012 0.00278 -0.00177 0.00103 -3.07810 D53 0.94766 -0.00020 0.00155 -0.00414 -0.00260 0.94505 D54 3.10950 -0.00043 -0.01064 -0.00462 -0.01514 3.09436 D55 -1.09808 0.00033 -0.00229 0.00127 -0.00104 -1.09912 D56 -1.08238 -0.00008 -0.00184 0.00058 -0.00129 -1.08367 D57 1.07946 -0.00031 -0.01402 0.00010 -0.01382 1.06564 D58 -3.12812 0.00045 -0.00567 0.00599 0.00028 -3.12784 D59 3.10196 0.00000 0.00087 0.00089 0.00173 3.10369 D60 -1.01938 -0.00024 -0.01132 0.00040 -0.01081 -1.03019 D61 1.05622 0.00052 -0.00297 0.00629 0.00329 1.05952 D62 -1.69205 -0.00109 -0.00811 -0.01012 -0.01829 -1.71034 D63 2.44799 0.00119 0.00395 0.00749 0.01156 2.45955 D64 0.40857 -0.00004 -0.00289 -0.00297 -0.00585 0.40273 D65 1.69206 0.00109 0.00811 0.01012 0.01829 1.71035 D66 -2.44798 -0.00119 -0.00395 -0.00749 -0.01156 -2.45954 D67 -0.40857 0.00004 0.00289 0.00297 0.00585 -0.40272 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 2.13298 -0.00033 -0.01342 0.00085 -0.01250 2.12048 D70 -2.13886 0.00013 -0.00727 0.00747 0.00022 -2.13864 D71 -2.13297 0.00033 0.01342 -0.00085 0.01250 -2.12047 D72 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D73 2.01135 0.00046 0.00615 0.00662 0.01272 2.02407 D74 2.13887 -0.00013 0.00727 -0.00747 -0.00022 2.13864 D75 -2.01134 -0.00046 -0.00615 -0.00662 -0.01272 -2.02406 D76 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D77 1.84472 0.00018 0.00528 -0.00022 0.00508 1.84980 D78 -0.24498 0.00013 0.00242 0.00189 0.00426 -0.24072 D79 -2.32958 0.00029 0.00490 0.00166 0.00671 -2.32287 D80 -1.84473 -0.00018 -0.00528 0.00022 -0.00507 -1.84980 D81 0.24497 -0.00013 -0.00242 -0.00189 -0.00425 0.24072 D82 2.32957 -0.00029 -0.00490 -0.00166 -0.00671 2.32286 Item Value Threshold Converged? Maximum Force 0.005068 0.000450 NO RMS Force 0.000917 0.000300 NO Maximum Displacement 0.029433 0.001800 NO RMS Displacement 0.007203 0.001200 NO Predicted change in Energy=-3.565262D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.036999 -0.778368 -0.554734 2 6 0 -0.729145 -1.294302 0.113783 3 6 0 -0.621693 -0.669105 1.486683 4 6 0 -0.621691 0.669094 1.486688 5 6 0 -0.729143 1.294301 0.113792 6 6 0 -2.036998 0.778375 -0.554726 7 1 0 -2.104920 -1.169433 -1.577662 8 1 0 -0.709352 -2.386723 0.147672 9 1 0 -0.552760 -1.280449 2.383104 10 1 0 -0.552757 1.280431 2.383114 11 1 0 -0.709347 2.386722 0.147690 12 1 0 -2.104921 1.169450 -1.577650 13 6 0 2.334380 -0.000001 0.280294 14 6 0 0.433458 0.775739 -0.765958 15 6 0 0.433457 -0.775736 -0.765962 16 1 0 2.213543 -0.000001 1.371875 17 1 0 0.333971 1.187334 -1.776834 18 1 0 0.333974 -1.187325 -1.776840 19 1 0 3.397829 -0.000001 0.017794 20 8 0 1.726553 1.144036 -0.286350 21 8 0 1.726551 -1.144036 -0.286351 22 1 0 -2.898433 -1.171669 -0.007955 23 1 0 -2.898431 1.171672 -0.007941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.556786 0.000000 3 C 2.486445 1.512373 0.000000 4 C 2.875003 2.398194 1.338198 0.000000 5 C 2.540348 2.588603 2.398194 1.512373 0.000000 6 C 1.556743 2.540348 2.875002 2.486445 1.556786 7 H 1.097236 2.183880 3.441002 3.869158 3.289949 8 H 2.200642 1.093126 2.179643 3.337463 3.681233 9 H 3.329556 2.276208 1.087228 2.146866 3.436601 10 H 3.882341 3.436601 2.146866 1.087228 2.276208 11 H 3.503406 3.681233 3.337463 2.179643 1.093126 12 H 2.201128 3.289951 3.869158 3.441002 2.183880 13 C 4.517973 3.329884 3.262122 3.262120 3.329881 14 C 2.926264 2.531928 2.876683 2.489804 1.547420 15 C 2.479471 1.547419 2.489803 2.876682 2.531928 16 H 4.731256 3.452162 2.915380 2.915377 3.452157 17 H 3.313459 3.295931 3.874300 3.439831 2.171663 18 H 2.698574 2.171664 3.439830 3.874300 3.295934 19 H 5.520054 4.326239 4.331499 4.331498 4.326237 20 O 4.234618 3.483684 3.456209 2.980517 2.492616 21 O 3.790785 2.492615 2.980512 3.456204 3.483681 22 H 1.093491 2.176159 2.769488 3.287236 3.286587 23 H 2.200841 3.286585 3.287232 2.769484 2.176159 6 7 8 9 10 6 C 0.000000 7 H 2.201128 0.000000 8 H 3.503406 2.531043 0.000000 9 H 3.882340 4.255489 2.499103 0.000000 10 H 3.329555 4.909051 4.297644 2.560881 0.000000 11 H 2.200642 4.191742 4.773445 4.297644 2.499104 12 H 1.097236 2.338883 4.191744 4.909052 4.255488 13 C 4.517972 4.952469 3.870186 3.794329 3.794327 14 C 2.479471 3.299381 3.484523 3.888075 3.338261 15 C 2.926265 2.693921 2.176240 3.338260 3.888074 16 H 4.731254 5.358774 3.967169 3.211630 3.211624 17 H 2.698572 3.397383 4.191197 4.917452 4.254423 18 H 3.313465 2.447079 2.496164 4.254422 4.917452 19 H 5.520054 5.847503 4.752078 4.779267 4.779265 20 O 3.790785 4.658306 4.311412 4.266074 3.512819 21 O 4.234618 4.043303 2.768803 3.512813 4.266067 22 H 2.200841 1.758877 2.508515 3.351296 4.151169 23 H 1.093491 2.928217 4.180724 4.151165 3.351292 11 12 13 14 15 11 H 0.000000 12 H 2.531042 0.000000 13 C 3.870181 4.952471 0.000000 14 C 2.176240 2.693923 2.304327 0.000000 15 C 3.484523 3.299386 2.304327 1.551475 0.000000 16 H 3.967161 5.358773 1.098249 2.888046 2.888047 17 H 2.496164 2.447078 3.105346 1.095982 2.210294 18 H 4.191199 3.397393 3.105345 2.210294 1.095982 19 H 4.752075 5.847505 1.095368 3.162837 3.162837 20 O 2.768803 4.043303 1.413987 1.427503 2.363821 21 O 4.311408 4.658310 1.413987 2.363821 1.427503 22 H 4.180726 2.928215 5.370124 3.932997 3.439888 23 H 2.508516 1.758877 5.370121 3.439888 3.932997 16 17 18 19 20 16 H 0.000000 17 H 3.854468 0.000000 18 H 3.854468 2.374659 0.000000 19 H 1.798908 3.744019 3.744016 0.000000 20 O 2.072605 2.040270 3.097755 2.048045 0.000000 21 O 2.072604 3.097758 2.040271 2.048045 2.288072 22 H 5.423010 4.375188 3.684787 6.404404 5.179816 23 H 5.423005 3.684786 4.375193 6.404402 4.633438 21 22 23 21 O 0.000000 22 H 4.633438 0.000000 23 H 5.179814 2.343341 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.032732 -0.778368 -0.569175 2 6 0 -0.728911 -1.294302 0.107172 3 6 0 -0.629692 -0.669103 1.480691 4 6 0 -0.629691 0.669095 1.480695 5 6 0 -0.728908 1.294301 0.107179 6 6 0 -2.032731 0.778374 -0.569169 7 1 0 -2.094518 -1.169435 -1.592491 8 1 0 -0.709321 -2.386723 0.141181 9 1 0 -0.566136 -1.280447 2.377511 10 1 0 -0.566133 1.280434 2.377518 11 1 0 -0.709316 2.386722 0.141194 12 1 0 -2.094520 1.169449 -1.592482 13 6 0 2.333561 0.000000 0.292049 14 6 0 0.438946 0.775738 -0.765584 15 6 0 0.438946 -0.775736 -0.765586 16 1 0 2.206181 0.000000 1.382886 17 1 0 0.345523 1.187332 -1.777038 18 1 0 0.345526 -1.187327 -1.777042 19 1 0 3.398565 -0.000001 0.035930 20 8 0 1.729143 1.144036 -0.278230 21 8 0 1.729141 -1.144036 -0.278229 22 1 0 -2.897429 -1.171670 -0.027571 23 1 0 -2.897427 1.171671 -0.027560 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0388020 1.1642260 1.0614586 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 675.1339423656 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.99D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 2\Endo\PM6\product IRC at BLY.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 -0.000138 0.000000 Ang= 0.02 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.585670384 A.U. after 10 cycles NFock= 10 Conv=0.47D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000020139 0.000312692 -0.000024884 2 6 -0.000287118 0.000624485 0.000754464 3 6 -0.000161459 -0.001030361 -0.000225937 4 6 -0.000161377 0.001030349 -0.000225951 5 6 -0.000287135 -0.000624492 0.000754481 6 6 0.000020143 -0.000312690 -0.000024858 7 1 -0.000016185 0.000056651 -0.000164552 8 1 0.000008608 -0.000486146 0.000036194 9 1 0.000027262 0.000409699 -0.000182616 10 1 0.000027265 -0.000409699 -0.000182622 11 1 0.000008596 0.000486159 0.000036194 12 1 -0.000016175 -0.000056643 -0.000164591 13 6 0.000272067 -0.000000022 -0.000763345 14 6 0.001284172 0.001192997 0.000418837 15 6 0.001284181 -0.001193025 0.000418901 16 1 0.000103809 0.000000020 0.000758912 17 1 0.000100874 0.000153665 -0.000575848 18 1 0.000100863 -0.000153669 -0.000575822 19 1 0.000711369 -0.000000006 -0.000118939 20 8 -0.001058036 -0.001005107 -0.000149160 21 8 -0.001057991 0.001005138 -0.000149271 22 1 -0.000461930 0.000083746 0.000175214 23 1 -0.000461941 -0.000083740 0.000175201 ------------------------------------------------------------------- Cartesian Forces: Max 0.001284181 RMS 0.000528807 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000846082 RMS 0.000256641 Search for a local minimum. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.76D-04 DEPred=-3.57D-04 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 8.57D-02 DXNew= 8.4853D-01 2.5708D-01 Trust test= 1.05D+00 RLast= 8.57D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00366 0.00626 0.01163 0.01272 0.01620 Eigenvalues --- 0.01843 0.01963 0.02914 0.03162 0.03711 Eigenvalues --- 0.04253 0.04478 0.04622 0.04842 0.04889 Eigenvalues --- 0.04941 0.05011 0.05488 0.06542 0.06947 Eigenvalues --- 0.07467 0.07569 0.07740 0.07809 0.08309 Eigenvalues --- 0.08389 0.08821 0.09070 0.09870 0.10130 Eigenvalues --- 0.11744 0.12150 0.12377 0.14940 0.16000 Eigenvalues --- 0.16846 0.18518 0.20519 0.23413 0.24226 Eigenvalues --- 0.25537 0.25599 0.27294 0.27657 0.28067 Eigenvalues --- 0.30092 0.32586 0.32905 0.33014 0.33094 Eigenvalues --- 0.33181 0.33195 0.33357 0.33381 0.33834 Eigenvalues --- 0.34084 0.35496 0.35903 0.36215 0.36488 Eigenvalues --- 0.37868 0.39062 0.51517 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.24431054D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.07001 -0.07001 Iteration 1 RMS(Cart)= 0.00576755 RMS(Int)= 0.00002389 Iteration 2 RMS(Cart)= 0.00002839 RMS(Int)= 0.00000534 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000534 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94190 0.00045 -0.00002 0.00166 0.00164 2.94354 R2 2.94182 -0.00027 0.00035 -0.00129 -0.00093 2.94089 R3 2.07348 0.00014 -0.00008 0.00032 0.00025 2.07372 R4 2.06640 0.00042 -0.00021 0.00114 0.00093 2.06733 R5 2.85797 -0.00049 -0.00014 -0.00170 -0.00184 2.85613 R6 2.06571 0.00049 -0.00002 0.00127 0.00124 2.06695 R7 2.92420 0.00085 -0.00007 0.00329 0.00322 2.92742 R8 2.52883 0.00035 0.00031 0.00052 0.00082 2.52965 R9 2.05456 -0.00038 0.00009 -0.00093 -0.00084 2.05373 R10 2.85797 -0.00049 -0.00014 -0.00170 -0.00184 2.85613 R11 2.05456 -0.00038 0.00009 -0.00093 -0.00084 2.05373 R12 2.94190 0.00045 -0.00002 0.00166 0.00164 2.94354 R13 2.06571 0.00049 -0.00002 0.00127 0.00124 2.06695 R14 2.92420 0.00085 -0.00007 0.00329 0.00322 2.92742 R15 2.07348 0.00014 -0.00008 0.00032 0.00025 2.07372 R16 2.06640 0.00042 -0.00021 0.00114 0.00093 2.06733 R17 2.07539 0.00074 0.00050 0.00221 0.00272 2.07810 R18 2.06995 0.00072 0.00034 0.00211 0.00245 2.07240 R19 2.67205 -0.00006 -0.00106 -0.00050 -0.00155 2.67049 R20 2.67205 -0.00006 -0.00106 -0.00050 -0.00155 2.67049 R21 2.93186 0.00063 0.00018 0.00268 0.00285 2.93472 R22 2.07111 0.00058 0.00007 0.00162 0.00169 2.07280 R23 2.69759 -0.00071 -0.00111 -0.00206 -0.00317 2.69442 R24 2.07111 0.00058 0.00007 0.00162 0.00169 2.07280 R25 2.69759 -0.00071 -0.00111 -0.00206 -0.00317 2.69442 A1 1.90859 0.00005 0.00009 -0.00003 0.00006 1.90865 A2 1.91158 0.00000 -0.00027 0.00042 0.00015 1.91173 A3 1.90487 0.00016 -0.00024 0.00208 0.00184 1.90671 A4 1.93522 -0.00003 -0.00008 -0.00095 -0.00103 1.93419 A5 1.93871 -0.00022 0.00008 -0.00196 -0.00188 1.93684 A6 1.86420 0.00004 0.00041 0.00052 0.00093 1.86512 A7 1.88863 -0.00017 0.00018 -0.00061 -0.00044 1.88819 A8 1.93876 0.00006 -0.00001 -0.00020 -0.00020 1.93857 A9 1.85041 0.00011 -0.00048 0.00113 0.00066 1.85107 A10 1.96459 0.00001 0.00022 -0.00035 -0.00013 1.96446 A11 1.90094 0.00010 -0.00009 0.00045 0.00036 1.90130 A12 1.91657 -0.00010 0.00013 -0.00032 -0.00019 1.91638 A13 1.99697 0.00007 0.00013 0.00010 0.00023 1.99720 A14 2.11826 0.00021 0.00077 0.00184 0.00262 2.12088 A15 2.16795 -0.00028 -0.00090 -0.00195 -0.00284 2.16511 A16 1.99697 0.00007 0.00013 0.00010 0.00023 1.99720 A17 2.16795 -0.00028 -0.00090 -0.00195 -0.00284 2.16511 A18 2.11826 0.00021 0.00077 0.00184 0.00262 2.12088 A19 1.88863 -0.00017 0.00018 -0.00061 -0.00044 1.88819 A20 1.96459 0.00001 0.00022 -0.00035 -0.00013 1.96446 A21 1.90094 0.00010 -0.00009 0.00045 0.00036 1.90130 A22 1.93876 0.00006 -0.00001 -0.00020 -0.00020 1.93857 A23 1.85041 0.00011 -0.00048 0.00113 0.00066 1.85106 A24 1.91657 -0.00010 0.00013 -0.00032 -0.00019 1.91638 A25 1.90859 0.00005 0.00009 -0.00003 0.00006 1.90865 A26 1.93522 -0.00003 -0.00008 -0.00095 -0.00103 1.93419 A27 1.93871 -0.00022 0.00008 -0.00196 -0.00188 1.93684 A28 1.91158 0.00000 -0.00027 0.00042 0.00015 1.91173 A29 1.90487 0.00016 -0.00024 0.00208 0.00184 1.90671 A30 1.86420 0.00004 0.00041 0.00052 0.00093 1.86512 A31 1.92305 -0.00013 -0.00220 -0.00172 -0.00392 1.91913 A32 1.92945 0.00011 0.00038 0.00007 0.00045 1.92990 A33 1.92945 0.00011 0.00038 0.00007 0.00045 1.92990 A34 1.89790 0.00027 0.00061 0.00143 0.00205 1.89995 A35 1.89790 0.00027 0.00061 0.00143 0.00205 1.89995 A36 1.88519 -0.00064 0.00030 -0.00122 -0.00096 1.88423 A37 1.91252 -0.00016 0.00013 -0.00095 -0.00082 1.91170 A38 1.90745 0.00001 -0.00049 0.00027 -0.00023 1.90722 A39 1.98570 0.00045 0.00001 0.00327 0.00329 1.98899 A40 1.95578 0.00007 -0.00051 -0.00088 -0.00139 1.95439 A41 1.83175 -0.00026 -0.00016 -0.00083 -0.00101 1.83074 A42 1.87048 -0.00010 0.00104 -0.00090 0.00014 1.87063 A43 1.91252 -0.00016 0.00013 -0.00095 -0.00082 1.91170 A44 1.90745 0.00001 -0.00049 0.00027 -0.00023 1.90722 A45 1.98570 0.00045 0.00001 0.00327 0.00329 1.98899 A46 1.95578 0.00007 -0.00051 -0.00088 -0.00139 1.95439 A47 1.83175 -0.00026 -0.00016 -0.00083 -0.00101 1.83075 A48 1.87049 -0.00010 0.00104 -0.00090 0.00014 1.87063 A49 1.89156 0.00064 0.00012 0.00447 0.00456 1.89612 A50 1.89156 0.00064 0.00012 0.00447 0.00456 1.89612 D1 0.95597 -0.00001 -0.00033 0.00030 -0.00003 0.95594 D2 3.12083 -0.00008 0.00007 -0.00069 -0.00063 3.12020 D3 -1.08106 -0.00010 -0.00006 -0.00051 -0.00057 -1.08163 D4 3.07992 -0.00001 -0.00054 -0.00063 -0.00117 3.07875 D5 -1.03840 -0.00008 -0.00015 -0.00162 -0.00177 -1.04017 D6 1.04289 -0.00010 -0.00028 -0.00143 -0.00171 1.04119 D7 -1.16805 0.00013 -0.00034 0.00142 0.00108 -1.16697 D8 0.99680 0.00006 0.00006 0.00043 0.00049 0.99729 D9 3.07810 0.00004 -0.00007 0.00062 0.00054 3.07864 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 2.10963 0.00002 -0.00033 -0.00010 -0.00043 2.10920 D12 -2.10349 -0.00009 0.00018 -0.00133 -0.00115 -2.10463 D13 -2.10963 -0.00002 0.00033 0.00010 0.00043 -2.10920 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 2.07007 -0.00011 0.00051 -0.00123 -0.00072 2.06935 D16 2.10349 0.00009 -0.00018 0.00133 0.00114 2.10464 D17 -2.07006 0.00011 -0.00051 0.00123 0.00071 -2.06935 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 -1.00923 -0.00001 0.00033 -0.00042 -0.00009 -1.00933 D20 2.13104 -0.00002 0.00038 0.00094 0.00132 2.13236 D21 3.12466 0.00003 0.00007 0.00049 0.00056 3.12522 D22 -0.01825 0.00002 0.00011 0.00186 0.00197 -0.01628 D23 0.99485 0.00008 -0.00019 0.00082 0.00063 0.99549 D24 -2.14806 0.00007 -0.00014 0.00219 0.00205 -2.14601 D25 1.08367 -0.00004 0.00009 -0.00011 -0.00001 1.08366 D26 -1.06564 -0.00003 0.00097 0.00143 0.00240 -1.06324 D27 3.12784 -0.00020 -0.00002 0.00025 0.00022 3.12806 D28 -0.94506 0.00005 0.00018 -0.00021 -0.00002 -0.94508 D29 -3.09437 0.00007 0.00106 0.00133 0.00239 -3.09198 D30 1.09911 -0.00010 0.00007 0.00015 0.00021 1.09933 D31 -3.10369 0.00004 -0.00012 0.00015 0.00003 -3.10366 D32 1.03019 0.00005 0.00076 0.00168 0.00244 1.03262 D33 -1.05952 -0.00012 -0.00023 0.00050 0.00026 -1.05926 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 3.14023 -0.00001 0.00005 0.00141 0.00146 -3.14149 D36 -3.14023 0.00001 -0.00005 -0.00141 -0.00146 3.14149 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 1.00923 0.00001 -0.00033 0.00042 0.00009 1.00933 D39 -3.12466 -0.00003 -0.00007 -0.00049 -0.00056 -3.12522 D40 -0.99485 -0.00008 0.00019 -0.00082 -0.00063 -0.99549 D41 -2.13104 0.00002 -0.00038 -0.00094 -0.00132 -2.13236 D42 0.01825 -0.00002 -0.00011 -0.00186 -0.00197 0.01628 D43 2.14806 -0.00007 0.00014 -0.00219 -0.00205 2.14601 D44 -0.95598 0.00001 0.00033 -0.00030 0.00003 -0.95594 D45 -3.07993 0.00001 0.00054 0.00063 0.00117 -3.07876 D46 1.16805 -0.00013 0.00034 -0.00142 -0.00108 1.16697 D47 -3.12084 0.00008 -0.00007 0.00070 0.00063 -3.12021 D48 1.03840 0.00008 0.00015 0.00162 0.00177 1.04017 D49 -0.99681 -0.00006 -0.00006 -0.00043 -0.00048 -0.99729 D50 1.08105 0.00010 0.00006 0.00051 0.00057 1.08163 D51 -1.04290 0.00010 0.00028 0.00143 0.00171 -1.04119 D52 -3.07810 -0.00004 0.00007 -0.00061 -0.00054 -3.07865 D53 0.94505 -0.00005 -0.00018 0.00021 0.00002 0.94508 D54 3.09436 -0.00007 -0.00106 -0.00133 -0.00239 3.09198 D55 -1.09912 0.00010 -0.00007 -0.00015 -0.00021 -1.09933 D56 -1.08367 0.00004 -0.00009 0.00011 0.00001 -1.08366 D57 1.06564 0.00003 -0.00097 -0.00143 -0.00240 1.06324 D58 -3.12784 0.00020 0.00002 -0.00025 -0.00022 -3.12806 D59 3.10369 -0.00004 0.00012 -0.00015 -0.00003 3.10366 D60 -1.03019 -0.00005 -0.00076 -0.00168 -0.00244 -1.03263 D61 1.05952 0.00012 0.00023 -0.00050 -0.00026 1.05925 D62 -1.71034 -0.00008 -0.00128 -0.01237 -0.01365 -1.72399 D63 2.45955 -0.00016 0.00081 -0.01121 -0.01039 2.44915 D64 0.40273 -0.00028 -0.00041 -0.01301 -0.01342 0.38931 D65 1.71035 0.00008 0.00128 0.01237 0.01365 1.72399 D66 -2.45954 0.00016 -0.00081 0.01120 0.01039 -2.44915 D67 -0.40272 0.00028 0.00041 0.01301 0.01342 -0.38930 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 2.12048 -0.00005 -0.00088 -0.00090 -0.00178 2.11870 D70 -2.13864 -0.00029 0.00002 -0.00289 -0.00288 -2.14152 D71 -2.12047 0.00005 0.00088 0.00090 0.00178 -2.11870 D72 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D73 2.02407 -0.00024 0.00089 -0.00199 -0.00110 2.02297 D74 2.13864 0.00029 -0.00002 0.00289 0.00288 2.14152 D75 -2.02406 0.00024 -0.00089 0.00199 0.00110 -2.02296 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 1.84980 -0.00005 0.00036 0.00746 0.00782 1.85762 D78 -0.24072 0.00007 0.00030 0.00735 0.00766 -0.23307 D79 -2.32287 0.00017 0.00047 0.00921 0.00970 -2.31318 D80 -1.84980 0.00005 -0.00036 -0.00746 -0.00782 -1.85763 D81 0.24072 -0.00007 -0.00030 -0.00735 -0.00765 0.23306 D82 2.32286 -0.00017 -0.00047 -0.00921 -0.00969 2.31317 Item Value Threshold Converged? Maximum Force 0.000846 0.000450 NO RMS Force 0.000257 0.000300 YES Maximum Displacement 0.045394 0.001800 NO RMS Displacement 0.005767 0.001200 NO Predicted change in Energy=-3.112940D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.038586 -0.778122 -0.556052 2 6 0 -0.731605 -1.294431 0.115898 3 6 0 -0.627960 -0.669322 1.488057 4 6 0 -0.627959 0.669311 1.488062 5 6 0 -0.731603 1.294431 0.115908 6 6 0 -2.038586 0.778129 -0.556046 7 1 0 -2.103697 -1.168178 -1.579688 8 1 0 -0.712422 -2.387505 0.150301 9 1 0 -0.560051 -1.277859 2.385929 10 1 0 -0.560048 1.277842 2.385938 11 1 0 -0.712418 2.387504 0.150318 12 1 0 -2.103698 1.168194 -1.579677 13 6 0 2.342766 -0.000001 0.275158 14 6 0 0.435001 0.776494 -0.761907 15 6 0 0.435000 -0.776490 -0.761911 16 1 0 2.237565 -0.000003 1.369799 17 1 0 0.336324 1.187011 -1.774268 18 1 0 0.336325 -1.187001 -1.774276 19 1 0 3.404651 -0.000001 0.001164 20 8 0 1.727004 1.142974 -0.282946 21 8 0 1.727002 -1.142974 -0.282949 22 1 0 -2.902939 -1.169684 -0.011650 23 1 0 -2.902937 1.169687 -0.011638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.557656 0.000000 3 C 2.485978 1.511399 0.000000 4 C 2.874602 2.397887 1.338634 0.000000 5 C 2.540711 2.588862 2.397887 1.511399 0.000000 6 C 1.556251 2.540711 2.874602 2.485978 1.557656 7 H 1.097366 2.184854 3.440599 3.868496 3.289701 8 H 2.201763 1.093783 2.179192 3.337794 3.682146 9 H 3.330324 2.276564 1.086785 2.145285 3.434982 10 H 3.881800 3.434982 2.145285 1.086785 2.276564 11 H 3.504122 3.682146 3.337794 2.179192 1.093783 12 H 2.200044 3.289702 3.868497 3.440599 2.184854 13 C 4.526878 3.339561 3.277854 3.277853 3.339559 14 C 2.928795 2.533820 2.877952 2.490729 1.549122 15 C 2.482138 1.549122 2.490728 2.877951 2.533820 16 H 4.753929 3.473296 2.945031 2.945028 3.473292 17 H 3.314513 3.297083 3.875382 3.441026 2.173654 18 H 2.700270 2.173654 3.441025 3.875382 3.297085 19 H 5.526734 4.335588 4.349804 4.349803 4.335587 20 O 4.236139 3.484937 3.459296 2.984406 2.495350 21 O 3.793067 2.495350 2.984403 3.459292 3.484935 22 H 1.093984 2.178652 2.770382 3.287336 3.286766 23 H 2.199420 3.286765 3.287333 2.770380 2.178651 6 7 8 9 10 6 C 0.000000 7 H 2.200044 0.000000 8 H 3.504122 2.532837 0.000000 9 H 3.881799 4.256875 2.500513 0.000000 10 H 3.330323 4.908366 4.296051 2.555701 0.000000 11 H 2.201763 4.191832 4.775009 4.296052 2.500513 12 H 1.097366 2.336373 4.191833 4.908366 4.256875 13 C 4.526878 4.957431 3.879425 3.809806 3.809804 14 C 2.482138 3.300834 3.487061 3.888363 3.339221 15 C 2.928796 2.695768 2.178090 3.339220 3.888362 16 H 4.753928 5.376864 3.986197 3.239150 3.239145 17 H 2.700268 3.396834 4.192970 4.917958 4.256648 18 H 3.314517 2.447842 2.499015 4.256647 4.917958 19 H 5.526734 5.848558 4.761586 4.799884 4.799882 20 O 3.793068 4.658030 4.313095 4.267780 3.517349 21 O 4.236139 4.044308 2.772608 3.517345 4.267775 22 H 2.199420 1.759981 2.511510 3.353984 4.150656 23 H 1.093984 2.926291 4.180692 4.150653 3.353982 11 12 13 14 15 11 H 0.000000 12 H 2.532837 0.000000 13 C 3.879422 4.957432 0.000000 14 C 2.178090 2.695769 2.306082 0.000000 15 C 3.487060 3.300837 2.306083 1.552984 0.000000 16 H 3.986191 5.376863 1.099685 2.897646 2.897648 17 H 2.499015 2.447841 3.104022 1.096876 2.211321 18 H 4.192972 3.396841 3.104021 2.211321 1.096876 19 H 4.761584 5.848559 1.096664 3.162917 3.162917 20 O 2.772608 4.044308 1.413165 1.425828 2.362843 21 O 4.313093 4.658033 1.413165 2.362843 1.425828 22 H 4.180694 2.926290 5.382178 3.936031 3.443738 23 H 2.511510 1.759981 5.382176 3.443738 3.936031 16 17 18 19 20 16 H 0.000000 17 H 3.861202 0.000000 18 H 3.861202 2.374012 0.000000 19 H 1.798681 3.738420 3.738419 0.000000 20 O 2.073315 2.039601 3.096262 2.049783 0.000000 21 O 2.073315 3.096264 2.039602 2.049783 2.285948 22 H 5.449893 4.376490 3.687816 6.415139 5.182506 23 H 5.449890 3.687815 4.376493 6.415138 4.637961 21 22 23 21 O 0.000000 22 H 4.637960 0.000000 23 H 5.182504 2.339370 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.033332 -0.778123 -0.573274 2 6 0 -0.730988 -1.294431 0.107622 3 6 0 -0.636753 -0.669320 1.480458 4 6 0 -0.636752 0.669314 1.480461 5 6 0 -0.730986 1.294431 0.107627 6 6 0 -2.033331 0.778127 -0.573270 7 1 0 -2.091423 -1.168181 -1.597332 8 1 0 -0.712042 -2.387505 0.142157 9 1 0 -0.575001 -1.277855 2.378775 10 1 0 -0.574999 1.277846 2.378780 11 1 0 -0.712038 2.387504 0.142166 12 1 0 -2.091424 1.168191 -1.597325 13 6 0 2.342218 0.000000 0.287953 14 6 0 0.441608 0.776493 -0.762168 15 6 0 0.441608 -0.776491 -0.762170 16 1 0 2.229515 0.000000 1.381848 17 1 0 0.349874 1.187008 -1.775183 18 1 0 0.349876 -1.187004 -1.775186 19 1 0 3.405957 -0.000001 0.021246 20 8 0 1.730298 1.142974 -0.274361 21 8 0 1.730296 -1.142974 -0.274360 22 1 0 -2.901397 -1.169684 -0.034810 23 1 0 -2.901395 1.169686 -0.034802 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0401245 1.1612031 1.0588833 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.8119473996 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= 9.02D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 2\Endo\PM6\product IRC at BLY.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000692 0.000000 Ang= 0.08 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.585701029 A.U. after 10 cycles NFock= 10 Conv=0.35D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000250041 0.000136905 -0.000059125 2 6 -0.000090914 -0.000002511 0.000342901 3 6 0.000130841 -0.000139960 -0.000073889 4 6 0.000130820 0.000139974 -0.000073900 5 6 -0.000090909 0.000002505 0.000342897 6 6 0.000250048 -0.000136897 -0.000059078 7 1 -0.000038988 -0.000046428 -0.000024510 8 1 -0.000005239 -0.000089807 -0.000029074 9 1 -0.000003300 0.000024610 -0.000076515 10 1 -0.000003298 -0.000024609 -0.000076516 11 1 -0.000005245 0.000089809 -0.000029068 12 1 -0.000038977 0.000046432 -0.000024516 13 6 0.000234971 -0.000000017 0.000267695 14 6 0.000250752 0.000268262 -0.000238881 15 6 0.000250770 -0.000268276 -0.000238864 16 1 -0.000110017 0.000000006 0.000057557 17 1 0.000015819 0.000036191 -0.000066464 18 1 0.000015809 -0.000036205 -0.000066447 19 1 -0.000063459 -0.000000011 -0.000272866 20 8 -0.000520613 0.000200171 0.000155045 21 8 -0.000520586 -0.000200141 0.000154988 22 1 -0.000019157 -0.000070044 0.000044322 23 1 -0.000019169 0.000070041 0.000044306 ------------------------------------------------------------------- Cartesian Forces: Max 0.000520613 RMS 0.000163573 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000389607 RMS 0.000088606 Search for a local minimum. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.06D-05 DEPred=-3.11D-05 R= 9.84D-01 TightC=F SS= 1.41D+00 RLast= 4.15D-02 DXNew= 8.4853D-01 1.2455D-01 Trust test= 9.84D-01 RLast= 4.15D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00366 0.00626 0.01054 0.01165 0.01621 Eigenvalues --- 0.01839 0.01966 0.03039 0.03160 0.03711 Eigenvalues --- 0.04257 0.04479 0.04608 0.04833 0.04886 Eigenvalues --- 0.04944 0.05006 0.05552 0.06534 0.06860 Eigenvalues --- 0.07468 0.07565 0.07737 0.07810 0.08234 Eigenvalues --- 0.08376 0.08836 0.09661 0.10132 0.10201 Eigenvalues --- 0.11745 0.12148 0.12403 0.15058 0.16000 Eigenvalues --- 0.16866 0.18519 0.21742 0.23612 0.24235 Eigenvalues --- 0.25346 0.25538 0.27290 0.28069 0.28746 Eigenvalues --- 0.29838 0.32516 0.32905 0.33014 0.33088 Eigenvalues --- 0.33192 0.33195 0.33347 0.33381 0.33759 Eigenvalues --- 0.33924 0.34910 0.35922 0.36215 0.36249 Eigenvalues --- 0.37309 0.39089 0.51349 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-3.00052226D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.98007 0.03892 -0.01899 Iteration 1 RMS(Cart)= 0.00124539 RMS(Int)= 0.00000209 Iteration 2 RMS(Cart)= 0.00000249 RMS(Int)= 0.00000075 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000075 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94354 -0.00011 -0.00004 -0.00024 -0.00028 2.94326 R2 2.94089 0.00007 0.00011 -0.00035 -0.00023 2.94065 R3 2.07372 0.00004 -0.00003 0.00015 0.00012 2.07384 R4 2.06733 0.00006 -0.00008 0.00032 0.00024 2.06757 R5 2.85613 -0.00012 0.00000 -0.00064 -0.00064 2.85549 R6 2.06695 0.00009 -0.00003 0.00035 0.00032 2.06727 R7 2.92742 -0.00010 -0.00008 0.00027 0.00019 2.92760 R8 2.52965 0.00013 0.00007 0.00019 0.00025 2.52991 R9 2.05373 -0.00008 0.00004 -0.00030 -0.00026 2.05347 R10 2.85613 -0.00012 0.00000 -0.00064 -0.00064 2.85549 R11 2.05373 -0.00008 0.00004 -0.00030 -0.00026 2.05347 R12 2.94354 -0.00011 -0.00004 -0.00024 -0.00028 2.94326 R13 2.06695 0.00009 -0.00003 0.00035 0.00032 2.06727 R14 2.92742 -0.00010 -0.00008 0.00027 0.00019 2.92760 R15 2.07372 0.00004 -0.00003 0.00015 0.00012 2.07384 R16 2.06733 0.00006 -0.00008 0.00032 0.00024 2.06757 R17 2.07810 0.00007 0.00008 0.00042 0.00050 2.07860 R18 2.07240 0.00001 0.00004 0.00025 0.00029 2.07269 R19 2.67049 0.00021 -0.00026 0.00042 0.00016 2.67066 R20 2.67049 0.00021 -0.00026 0.00042 0.00016 2.67066 R21 2.93472 0.00026 -0.00001 0.00178 0.00178 2.93649 R22 2.07280 0.00007 -0.00001 0.00037 0.00036 2.07315 R23 2.69442 -0.00039 -0.00024 -0.00113 -0.00136 2.69306 R24 2.07280 0.00007 -0.00001 0.00037 0.00036 2.07315 R25 2.69442 -0.00039 -0.00024 -0.00113 -0.00136 2.69306 A1 1.90865 0.00003 0.00002 0.00021 0.00023 1.90888 A2 1.91173 0.00000 -0.00008 0.00024 0.00017 1.91190 A3 1.90671 -0.00006 -0.00010 -0.00029 -0.00039 1.90632 A4 1.93419 0.00003 0.00000 0.00020 0.00020 1.93440 A5 1.93684 0.00000 0.00006 -0.00012 -0.00006 1.93678 A6 1.86512 -0.00001 0.00009 -0.00026 -0.00017 1.86495 A7 1.88819 0.00005 0.00006 0.00069 0.00075 1.88894 A8 1.93857 0.00003 0.00000 -0.00002 -0.00002 1.93855 A9 1.85107 -0.00005 -0.00014 -0.00006 -0.00020 1.85087 A10 1.96446 0.00001 0.00006 0.00027 0.00033 1.96479 A11 1.90130 -0.00006 -0.00003 -0.00081 -0.00084 1.90046 A12 1.91638 0.00001 0.00004 -0.00010 -0.00006 1.91632 A13 1.99720 0.00003 0.00003 0.00019 0.00022 1.99742 A14 2.12088 -0.00004 0.00016 0.00004 0.00020 2.12107 A15 2.16511 0.00001 -0.00019 -0.00023 -0.00042 2.16469 A16 1.99720 0.00003 0.00003 0.00019 0.00022 1.99742 A17 2.16511 0.00001 -0.00019 -0.00023 -0.00042 2.16469 A18 2.12088 -0.00004 0.00016 0.00004 0.00020 2.12107 A19 1.88819 0.00005 0.00006 0.00069 0.00075 1.88894 A20 1.96446 0.00001 0.00006 0.00027 0.00033 1.96479 A21 1.90130 -0.00006 -0.00003 -0.00081 -0.00085 1.90046 A22 1.93857 0.00003 0.00000 -0.00002 -0.00002 1.93855 A23 1.85106 -0.00005 -0.00014 -0.00006 -0.00020 1.85087 A24 1.91638 0.00001 0.00004 -0.00010 -0.00006 1.91632 A25 1.90865 0.00003 0.00002 0.00021 0.00023 1.90888 A26 1.93419 0.00003 0.00000 0.00020 0.00020 1.93440 A27 1.93684 0.00000 0.00006 -0.00012 -0.00006 1.93678 A28 1.91173 0.00000 -0.00008 0.00024 0.00017 1.91190 A29 1.90671 -0.00006 -0.00010 -0.00029 -0.00039 1.90632 A30 1.86512 -0.00001 0.00009 -0.00026 -0.00017 1.86495 A31 1.91913 0.00019 -0.00052 0.00142 0.00090 1.92003 A32 1.92990 -0.00005 0.00009 -0.00012 -0.00003 1.92988 A33 1.92990 -0.00005 0.00009 -0.00012 -0.00003 1.92988 A34 1.89995 -0.00010 0.00013 -0.00088 -0.00076 1.89919 A35 1.89995 -0.00010 0.00013 -0.00088 -0.00076 1.89920 A36 1.88423 0.00010 0.00010 0.00053 0.00063 1.88486 A37 1.91170 0.00000 0.00005 -0.00024 -0.00018 1.91152 A38 1.90722 0.00010 -0.00013 0.00092 0.00079 1.90801 A39 1.98899 -0.00024 -0.00006 -0.00200 -0.00206 1.98692 A40 1.95439 -0.00002 -0.00011 0.00062 0.00051 1.95490 A41 1.83074 0.00008 -0.00002 0.00006 0.00003 1.83078 A42 1.87063 0.00007 0.00028 0.00062 0.00090 1.87153 A43 1.91170 0.00000 0.00005 -0.00024 -0.00018 1.91152 A44 1.90722 0.00010 -0.00013 0.00092 0.00079 1.90801 A45 1.98899 -0.00024 -0.00006 -0.00200 -0.00206 1.98692 A46 1.95439 -0.00002 -0.00011 0.00062 0.00051 1.95490 A47 1.83075 0.00008 -0.00002 0.00006 0.00003 1.83078 A48 1.87063 0.00007 0.00028 0.00062 0.00090 1.87153 A49 1.89612 -0.00013 -0.00006 0.00092 0.00086 1.89697 A50 1.89612 -0.00013 -0.00006 0.00092 0.00086 1.89697 D1 0.95594 -0.00009 -0.00009 -0.00084 -0.00092 0.95502 D2 3.12020 -0.00002 0.00003 -0.00004 -0.00001 3.12020 D3 -1.08163 -0.00002 -0.00001 -0.00020 -0.00021 -1.08183 D4 3.07875 -0.00003 -0.00012 -0.00030 -0.00042 3.07833 D5 -1.04017 0.00004 0.00000 0.00050 0.00050 -1.03967 D6 1.04119 0.00004 -0.00004 0.00034 0.00030 1.04148 D7 -1.16697 -0.00008 -0.00011 -0.00064 -0.00075 -1.16772 D8 0.99729 0.00000 0.00001 0.00016 0.00017 0.99746 D9 3.07864 0.00000 -0.00003 0.00000 -0.00003 3.07861 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 2.10920 0.00004 -0.00008 0.00057 0.00049 2.10969 D12 -2.10463 0.00005 0.00007 0.00030 0.00037 -2.10426 D13 -2.10920 -0.00004 0.00008 -0.00057 -0.00049 -2.10969 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 2.06935 0.00001 0.00015 -0.00027 -0.00012 2.06923 D16 2.10464 -0.00005 -0.00007 -0.00030 -0.00037 2.10427 D17 -2.06935 -0.00001 -0.00015 0.00027 0.00012 -2.06923 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 -1.00933 0.00010 0.00009 0.00092 0.00101 -1.00832 D20 2.13236 0.00006 0.00008 0.00089 0.00097 2.13333 D21 3.12522 0.00002 0.00001 0.00027 0.00028 3.12550 D22 -0.01628 -0.00002 -0.00001 0.00025 0.00024 -0.01603 D23 0.99549 0.00003 -0.00006 0.00079 0.00073 0.99622 D24 -2.14601 0.00000 -0.00008 0.00077 0.00069 -2.14532 D25 1.08366 -0.00001 0.00002 -0.00010 -0.00007 1.08359 D26 -1.06324 -0.00004 0.00021 -0.00131 -0.00109 -1.06434 D27 3.12806 -0.00005 -0.00001 -0.00143 -0.00144 3.12662 D28 -0.94508 -0.00001 0.00005 -0.00047 -0.00042 -0.94550 D29 -3.09198 -0.00004 0.00024 -0.00169 -0.00145 -3.09342 D30 1.09933 -0.00005 0.00002 -0.00181 -0.00180 1.09753 D31 -3.10366 0.00000 -0.00003 -0.00020 -0.00024 -3.10390 D32 1.03262 -0.00003 0.00016 -0.00142 -0.00126 1.03136 D33 -1.05926 -0.00004 -0.00007 -0.00154 -0.00161 -1.06087 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 -3.14149 -0.00004 -0.00002 -0.00002 -0.00004 -3.14153 D36 3.14149 0.00004 0.00002 0.00002 0.00004 3.14153 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 1.00933 -0.00010 -0.00009 -0.00092 -0.00101 1.00832 D39 -3.12522 -0.00002 -0.00001 -0.00027 -0.00028 -3.12550 D40 -0.99549 -0.00003 0.00006 -0.00079 -0.00073 -0.99622 D41 -2.13236 -0.00006 -0.00008 -0.00089 -0.00097 -2.13333 D42 0.01628 0.00002 0.00001 -0.00025 -0.00024 0.01603 D43 2.14601 0.00000 0.00008 -0.00077 -0.00069 2.14532 D44 -0.95594 0.00009 0.00009 0.00084 0.00093 -0.95502 D45 -3.07876 0.00003 0.00012 0.00030 0.00042 -3.07833 D46 1.16697 0.00008 0.00011 0.00064 0.00075 1.16772 D47 -3.12021 0.00002 -0.00003 0.00004 0.00001 -3.12020 D48 1.04017 -0.00004 0.00000 -0.00050 -0.00050 1.03967 D49 -0.99729 0.00000 -0.00001 -0.00016 -0.00016 -0.99746 D50 1.08163 0.00002 0.00001 0.00020 0.00021 1.08183 D51 -1.04119 -0.00004 0.00004 -0.00034 -0.00030 -1.04148 D52 -3.07865 0.00000 0.00003 0.00000 0.00004 -3.07861 D53 0.94508 0.00001 -0.00005 0.00047 0.00042 0.94550 D54 3.09198 0.00004 -0.00024 0.00169 0.00145 3.09342 D55 -1.09933 0.00005 -0.00002 0.00181 0.00180 -1.09753 D56 -1.08366 0.00001 -0.00002 0.00010 0.00007 -1.08359 D57 1.06324 0.00004 -0.00021 0.00131 0.00109 1.06433 D58 -3.12806 0.00005 0.00001 0.00144 0.00144 -3.12662 D59 3.10366 0.00000 0.00003 0.00021 0.00024 3.10390 D60 -1.03263 0.00003 -0.00016 0.00142 0.00126 -1.03137 D61 1.05925 0.00004 0.00007 0.00154 0.00161 1.06087 D62 -1.72399 -0.00001 -0.00008 -0.00561 -0.00569 -1.72967 D63 2.44915 -0.00016 0.00043 -0.00673 -0.00630 2.44286 D64 0.38931 -0.00005 0.00016 -0.00549 -0.00533 0.38397 D65 1.72399 0.00001 0.00008 0.00561 0.00568 1.72968 D66 -2.44915 0.00016 -0.00043 0.00672 0.00630 -2.44285 D67 -0.38930 0.00005 -0.00016 0.00549 0.00533 -0.38397 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 2.11870 0.00011 -0.00020 0.00141 0.00120 2.11991 D70 -2.14152 0.00023 0.00006 0.00248 0.00254 -2.13898 D71 -2.11870 -0.00011 0.00020 -0.00141 -0.00121 -2.11990 D72 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D73 2.02297 0.00013 0.00026 0.00107 0.00133 2.02430 D74 2.14152 -0.00023 -0.00006 -0.00248 -0.00254 2.13898 D75 -2.02296 -0.00013 -0.00026 -0.00107 -0.00134 -2.02430 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 1.85762 -0.00004 -0.00006 0.00189 0.00183 1.85945 D78 -0.23307 0.00004 -0.00007 0.00326 0.00319 -0.22988 D79 -2.31318 -0.00002 -0.00007 0.00222 0.00216 -2.31102 D80 -1.85763 0.00004 0.00006 -0.00189 -0.00183 -1.85945 D81 0.23306 -0.00004 0.00007 -0.00326 -0.00319 0.22988 D82 2.31317 0.00002 0.00007 -0.00222 -0.00216 2.31101 Item Value Threshold Converged? Maximum Force 0.000390 0.000450 YES RMS Force 0.000089 0.000300 YES Maximum Displacement 0.005731 0.001800 NO RMS Displacement 0.001246 0.001200 NO Predicted change in Energy=-4.980777D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.038586 -0.778060 -0.556424 2 6 0 -0.732030 -1.294664 0.115785 3 6 0 -0.627032 -0.669389 1.487392 4 6 0 -0.627031 0.669379 1.487397 5 6 0 -0.732028 1.294664 0.115795 6 6 0 -2.038585 0.778067 -0.556417 7 1 0 -2.103901 -1.168348 -1.580027 8 1 0 -0.713102 -2.387915 0.150080 9 1 0 -0.558239 -1.277473 2.385337 10 1 0 -0.558237 1.277455 2.385346 11 1 0 -0.713098 2.387915 0.150098 12 1 0 -2.103900 1.168363 -1.580017 13 6 0 2.341916 -0.000001 0.276280 14 6 0 0.434795 0.776965 -0.762042 15 6 0 0.434794 -0.776960 -0.762047 16 1 0 2.239949 -0.000004 1.371494 17 1 0 0.337421 1.188067 -1.774496 18 1 0 0.337422 -1.188056 -1.774504 19 1 0 3.402880 -0.000001 -0.001869 20 8 0 1.724876 1.143305 -0.279947 21 8 0 1.724875 -1.143305 -0.279952 22 1 0 -2.903017 -1.169606 -0.011873 23 1 0 -2.903015 1.169609 -0.011863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.557508 0.000000 3 C 2.486257 1.511059 0.000000 4 C 2.874851 2.397876 1.338768 0.000000 5 C 2.540700 2.589329 2.397876 1.511059 0.000000 6 C 1.556127 2.540700 2.874851 2.486257 1.557508 7 H 1.097431 2.184894 3.440808 3.868782 3.290027 8 H 2.201747 1.093953 2.179253 3.338094 3.682788 9 H 3.330885 2.276261 1.086648 2.145055 3.434664 10 H 3.882086 3.434664 2.145055 1.086648 2.276261 11 H 3.504210 3.682788 3.338094 2.179253 1.093953 12 H 2.200131 3.290027 3.868782 3.440808 2.184894 13 C 4.526320 3.339320 3.275596 3.275595 3.339319 14 C 2.928822 2.534504 2.877389 2.489784 1.549221 15 C 2.481913 1.549221 2.489784 2.877389 2.534503 16 H 4.756900 3.476437 2.946369 2.946368 3.476434 17 H 3.315836 3.298613 3.875594 3.440807 2.174462 18 H 2.701338 2.174462 3.440807 3.875594 3.298614 19 H 5.524713 4.334452 4.348122 4.348122 4.334451 20 O 4.234588 3.483775 3.455550 2.979862 2.493171 21 O 3.791237 2.493171 2.979860 3.455547 3.483774 22 H 1.094113 2.178330 2.770942 3.287824 3.286658 23 H 2.199364 3.286657 3.287823 2.770941 2.178330 6 7 8 9 10 6 C 0.000000 7 H 2.200131 0.000000 8 H 3.504210 2.532773 0.000000 9 H 3.882085 4.257357 2.500687 0.000000 10 H 3.330885 4.908688 4.295968 2.554928 0.000000 11 H 2.201747 4.192216 4.775830 4.295968 2.500687 12 H 1.097431 2.336712 4.192216 4.908688 4.257357 13 C 4.526320 4.957439 3.879587 3.806699 3.806698 14 C 2.481913 3.301260 3.487994 3.887522 3.338062 15 C 2.928822 2.695784 2.178261 3.338062 3.887521 16 H 4.756900 5.380105 3.989296 3.238775 3.238773 17 H 2.701337 3.398612 4.194669 4.917856 4.256111 18 H 3.315838 2.449135 2.499457 4.256111 4.917856 19 H 5.524713 5.846388 4.760938 4.798036 4.798035 20 O 3.791237 4.657626 4.312561 4.263393 3.512036 21 O 4.234588 4.043556 2.770869 3.512033 4.263391 22 H 2.199364 1.760027 2.511222 3.355031 4.151237 23 H 1.094113 2.926392 4.180661 4.151235 3.355030 11 12 13 14 15 11 H 0.000000 12 H 2.532772 0.000000 13 C 3.879585 4.957439 0.000000 14 C 2.178261 2.695784 2.306274 0.000000 15 C 3.487994 3.301262 2.306274 1.553924 0.000000 16 H 3.989292 5.380105 1.099950 2.900730 2.900731 17 H 2.499458 2.449135 3.104060 1.097064 2.212660 18 H 4.194670 3.398616 3.104060 2.212660 1.097064 19 H 4.760936 5.846388 1.096818 3.160865 3.160865 20 O 2.770869 4.043556 1.413251 1.425107 2.363081 21 O 4.312559 4.657628 1.413251 2.363081 1.425107 22 H 4.180662 2.926391 5.381481 3.936100 3.443533 23 H 2.511222 1.760027 5.381480 3.443533 3.936100 16 17 18 19 20 16 H 0.000000 17 H 3.863726 0.000000 18 H 3.863726 2.376123 0.000000 19 H 1.799592 3.735070 3.735069 0.000000 20 O 2.073575 2.039782 3.097414 2.049432 0.000000 21 O 2.073575 3.097416 2.039782 2.049433 2.286610 22 H 5.452685 4.377888 3.688855 6.413456 5.180620 23 H 5.452683 3.688854 4.377890 6.413455 4.635725 21 22 23 21 O 0.000000 22 H 4.635725 0.000000 23 H 5.180619 2.339215 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.033610 -0.778062 -0.571713 2 6 0 -0.730906 -1.294664 0.107932 3 6 0 -0.633726 -0.669386 1.480113 4 6 0 -0.633725 0.669382 1.480115 5 6 0 -0.730905 1.294664 0.107935 6 6 0 -2.033610 0.778065 -0.571710 7 1 0 -2.093090 -1.168353 -1.595671 8 1 0 -0.712173 -2.387915 0.142337 9 1 0 -0.570051 -1.277467 2.378437 10 1 0 -0.570050 1.277461 2.378441 11 1 0 -0.712171 2.387915 0.142343 12 1 0 -2.093091 1.168359 -1.595667 13 6 0 2.342076 0.000000 0.285938 14 6 0 0.440902 0.776963 -0.763237 15 6 0 0.440902 -0.776962 -0.763238 16 1 0 2.233869 0.000000 1.380553 17 1 0 0.349299 1.188063 -1.776230 18 1 0 0.349301 -1.188060 -1.776232 19 1 0 3.404607 0.000000 0.013840 20 8 0 1.728215 1.143305 -0.273799 21 8 0 1.728214 -1.143305 -0.273799 22 1 0 -2.901130 -1.169607 -0.032096 23 1 0 -2.901129 1.169608 -0.032092 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0400992 1.1621971 1.0594344 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.9014801139 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= 9.00D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 2\Endo\PM6\product IRC at BLY.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000429 0.000000 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.585707280 A.U. after 7 cycles NFock= 7 Conv=0.86D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000059381 0.000034016 0.000038765 2 6 -0.000076653 -0.000025734 0.000002422 3 6 0.000024634 0.000092416 0.000002879 4 6 0.000024645 -0.000092408 0.000002872 5 6 -0.000076658 0.000025736 0.000002420 6 6 0.000059387 -0.000034010 0.000038785 7 1 -0.000009964 -0.000025395 0.000013918 8 1 0.000004321 0.000021928 -0.000017279 9 1 0.000011765 -0.000043376 -0.000011456 10 1 0.000011766 0.000043373 -0.000011457 11 1 0.000004320 -0.000021930 -0.000017278 12 1 -0.000009959 0.000025396 0.000013917 13 6 0.000411856 -0.000000013 0.000181500 14 6 -0.000018942 -0.000046939 -0.000166738 15 6 -0.000018928 0.000046932 -0.000166723 16 1 -0.000072803 0.000000006 -0.000132717 17 1 0.000001024 -0.000042350 0.000021491 18 1 0.000001020 0.000042339 0.000021500 19 1 -0.000080753 -0.000000007 -0.000077564 20 8 -0.000131731 0.000127767 0.000146325 21 8 -0.000131713 -0.000127746 0.000146282 22 1 0.000006996 -0.000023158 -0.000015927 23 1 0.000006990 0.000023156 -0.000015937 ------------------------------------------------------------------- Cartesian Forces: Max 0.000411856 RMS 0.000082236 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000131782 RMS 0.000032112 Search for a local minimum. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -6.25D-06 DEPred=-4.98D-06 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 1.80D-02 DXNew= 8.4853D-01 5.3882D-02 Trust test= 1.26D+00 RLast= 1.80D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00366 0.00626 0.00731 0.01164 0.01621 Eigenvalues --- 0.01839 0.01963 0.02959 0.03160 0.03710 Eigenvalues --- 0.04255 0.04476 0.04616 0.04852 0.04891 Eigenvalues --- 0.04943 0.05015 0.05466 0.06536 0.06684 Eigenvalues --- 0.07457 0.07566 0.07740 0.07885 0.08383 Eigenvalues --- 0.08481 0.08778 0.09206 0.10140 0.10339 Eigenvalues --- 0.11747 0.12151 0.12550 0.15286 0.16000 Eigenvalues --- 0.16853 0.18523 0.21834 0.23936 0.24233 Eigenvalues --- 0.25538 0.25942 0.27256 0.28070 0.28818 Eigenvalues --- 0.29992 0.32707 0.32905 0.33014 0.33083 Eigenvalues --- 0.33195 0.33197 0.33362 0.33381 0.33864 Eigenvalues --- 0.34501 0.35549 0.35933 0.36215 0.37136 Eigenvalues --- 0.39100 0.39450 0.52137 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-5.30686748D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.39822 -0.35905 -0.06165 0.02247 Iteration 1 RMS(Cart)= 0.00119794 RMS(Int)= 0.00000250 Iteration 2 RMS(Cart)= 0.00000257 RMS(Int)= 0.00000161 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000161 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94326 -0.00006 -0.00004 -0.00031 -0.00035 2.94291 R2 2.94065 0.00001 -0.00024 0.00005 -0.00019 2.94046 R3 2.07384 0.00000 0.00008 -0.00005 0.00003 2.07388 R4 2.06757 -0.00001 0.00020 -0.00012 0.00008 2.06765 R5 2.85549 0.00000 -0.00028 0.00008 -0.00020 2.85529 R6 2.06727 -0.00002 0.00018 -0.00012 0.00006 2.06733 R7 2.92760 -0.00001 0.00022 -0.00003 0.00019 2.92780 R8 2.52991 -0.00004 0.00003 0.00002 0.00005 2.52996 R9 2.05347 0.00002 -0.00017 0.00012 -0.00005 2.05342 R10 2.85549 0.00000 -0.00028 0.00008 -0.00020 2.85529 R11 2.05347 0.00002 -0.00017 0.00012 -0.00005 2.05342 R12 2.94326 -0.00006 -0.00004 -0.00031 -0.00035 2.94291 R13 2.06727 -0.00002 0.00018 -0.00012 0.00006 2.06733 R14 2.92760 -0.00001 0.00022 -0.00003 0.00019 2.92780 R15 2.07384 0.00000 0.00008 -0.00005 0.00003 2.07388 R16 2.06757 -0.00001 0.00020 -0.00012 0.00008 2.06765 R17 2.07860 -0.00012 0.00014 -0.00038 -0.00024 2.07837 R18 2.07269 -0.00006 0.00010 -0.00013 -0.00003 2.07266 R19 2.67066 0.00013 0.00034 0.00009 0.00043 2.67108 R20 2.67066 0.00013 0.00034 0.00009 0.00043 2.67108 R21 2.93649 -0.00006 0.00076 -0.00054 0.00022 2.93671 R22 2.07315 -0.00004 0.00019 -0.00015 0.00003 2.07318 R23 2.69306 0.00005 -0.00031 0.00003 -0.00029 2.69278 R24 2.07315 -0.00004 0.00019 -0.00015 0.00003 2.07318 R25 2.69306 0.00005 -0.00031 0.00003 -0.00029 2.69278 A1 1.90888 0.00000 0.00007 0.00000 0.00006 1.90895 A2 1.91190 -0.00001 0.00016 -0.00026 -0.00010 1.91180 A3 1.90632 -0.00001 -0.00001 -0.00008 -0.00009 1.90623 A4 1.93440 0.00001 0.00007 0.00017 0.00024 1.93463 A5 1.93678 0.00002 -0.00012 0.00028 0.00015 1.93693 A6 1.86495 -0.00001 -0.00016 -0.00011 -0.00028 1.86468 A7 1.88894 0.00001 0.00022 0.00016 0.00038 1.88932 A8 1.93855 0.00000 -0.00001 -0.00002 -0.00004 1.93851 A9 1.85087 0.00002 0.00010 0.00016 0.00026 1.85113 A10 1.96479 0.00001 0.00005 0.00014 0.00020 1.96498 A11 1.90046 -0.00003 -0.00029 -0.00032 -0.00061 1.89985 A12 1.91632 0.00000 -0.00007 -0.00012 -0.00020 1.91612 A13 1.99742 0.00000 0.00006 -0.00005 0.00001 1.99743 A14 2.12107 -0.00004 -0.00007 -0.00010 -0.00016 2.12091 A15 2.16469 0.00004 0.00001 0.00015 0.00016 2.16485 A16 1.99742 0.00000 0.00006 -0.00005 0.00001 1.99743 A17 2.16469 0.00004 0.00001 0.00015 0.00016 2.16485 A18 2.12107 -0.00004 -0.00007 -0.00010 -0.00016 2.12091 A19 1.88894 0.00001 0.00022 0.00016 0.00038 1.88932 A20 1.96479 0.00001 0.00005 0.00014 0.00020 1.96498 A21 1.90046 -0.00003 -0.00029 -0.00032 -0.00061 1.89985 A22 1.93855 0.00000 -0.00001 -0.00002 -0.00004 1.93851 A23 1.85087 0.00002 0.00010 0.00016 0.00026 1.85113 A24 1.91632 0.00000 -0.00007 -0.00012 -0.00020 1.91612 A25 1.90888 0.00000 0.00007 0.00000 0.00006 1.90895 A26 1.93440 0.00001 0.00007 0.00017 0.00024 1.93463 A27 1.93678 0.00002 -0.00012 0.00028 0.00015 1.93693 A28 1.91190 -0.00001 0.00016 -0.00026 -0.00010 1.91180 A29 1.90632 -0.00001 -0.00001 -0.00008 -0.00009 1.90623 A30 1.86495 -0.00001 -0.00016 -0.00011 -0.00028 1.86468 A31 1.92003 0.00009 0.00091 0.00018 0.00109 1.92112 A32 1.92988 -0.00004 -0.00011 -0.00061 -0.00072 1.92916 A33 1.92988 -0.00004 -0.00011 -0.00061 -0.00072 1.92916 A34 1.89919 0.00002 -0.00042 0.00049 0.00007 1.89927 A35 1.89920 0.00002 -0.00042 0.00049 0.00007 1.89927 A36 1.88486 -0.00005 0.00012 0.00009 0.00020 1.88506 A37 1.91152 0.00000 -0.00015 0.00007 -0.00008 1.91144 A38 1.90801 0.00003 0.00046 0.00003 0.00049 1.90850 A39 1.98692 -0.00007 -0.00070 -0.00048 -0.00118 1.98575 A40 1.95490 -0.00002 0.00031 -0.00038 -0.00007 1.95483 A41 1.83078 0.00003 0.00003 0.00016 0.00018 1.83096 A42 1.87153 0.00003 0.00003 0.00060 0.00062 1.87215 A43 1.91152 0.00000 -0.00015 0.00007 -0.00008 1.91144 A44 1.90801 0.00003 0.00046 0.00003 0.00049 1.90850 A45 1.98692 -0.00007 -0.00070 -0.00048 -0.00117 1.98575 A46 1.95490 -0.00002 0.00031 -0.00038 -0.00007 1.95483 A47 1.83078 0.00003 0.00003 0.00016 0.00018 1.83096 A48 1.87153 0.00003 0.00003 0.00059 0.00062 1.87215 A49 1.89697 0.00001 0.00048 0.00059 0.00106 1.89804 A50 1.89697 0.00001 0.00048 0.00059 0.00106 1.89804 D1 0.95502 -0.00001 -0.00026 -0.00004 -0.00030 0.95472 D2 3.12020 0.00001 -0.00005 0.00023 0.00018 3.12038 D3 -1.08183 0.00001 -0.00008 0.00017 0.00009 -1.08175 D4 3.07833 0.00000 -0.00004 0.00001 -0.00003 3.07830 D5 -1.03967 0.00002 0.00018 0.00028 0.00045 -1.03922 D6 1.04148 0.00002 0.00014 0.00021 0.00035 1.04184 D7 -1.16772 -0.00002 -0.00015 -0.00032 -0.00047 -1.16820 D8 0.99746 -0.00001 0.00007 -0.00006 0.00001 0.99747 D9 3.07861 0.00000 0.00003 -0.00012 -0.00009 3.07852 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 2.10969 0.00000 0.00028 -0.00021 0.00007 2.10976 D12 -2.10426 0.00000 0.00004 -0.00007 -0.00003 -2.10429 D13 -2.10969 0.00000 -0.00028 0.00021 -0.00007 -2.10976 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 2.06923 0.00000 -0.00024 0.00014 -0.00010 2.06913 D16 2.10427 0.00000 -0.00004 0.00007 0.00003 2.10429 D17 -2.06923 0.00000 0.00024 -0.00014 0.00009 -2.06913 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 -1.00832 0.00001 0.00029 0.00008 0.00037 -1.00795 D20 2.13333 0.00001 0.00032 0.00063 0.00095 2.13428 D21 3.12550 0.00000 0.00011 -0.00010 0.00001 3.12551 D22 -0.01603 0.00000 0.00014 0.00046 0.00059 -0.01544 D23 0.99622 0.00002 0.00038 0.00019 0.00056 0.99678 D24 -2.14532 0.00002 0.00040 0.00074 0.00114 -2.14418 D25 1.08359 -0.00001 -0.00006 -0.00012 -0.00018 1.08341 D26 -1.06434 0.00000 -0.00065 0.00029 -0.00036 -1.06470 D27 3.12662 -0.00001 -0.00056 -0.00018 -0.00074 3.12588 D28 -0.94550 -0.00002 -0.00023 -0.00023 -0.00046 -0.94596 D29 -3.09342 -0.00001 -0.00082 0.00018 -0.00065 -3.09407 D30 1.09753 -0.00002 -0.00073 -0.00029 -0.00102 1.09651 D31 -3.10390 -0.00001 -0.00005 -0.00012 -0.00018 -3.10408 D32 1.03136 0.00000 -0.00065 0.00029 -0.00036 1.03100 D33 -1.06087 -0.00001 -0.00056 -0.00018 -0.00073 -1.06160 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 -3.14153 0.00000 0.00003 0.00057 0.00060 -3.14094 D36 3.14153 0.00000 -0.00003 -0.00057 -0.00060 3.14094 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 1.00832 -0.00001 -0.00029 -0.00008 -0.00037 1.00795 D39 -3.12550 0.00000 -0.00011 0.00010 -0.00001 -3.12551 D40 -0.99622 -0.00002 -0.00038 -0.00019 -0.00056 -0.99678 D41 -2.13333 -0.00001 -0.00032 -0.00063 -0.00095 -2.13428 D42 0.01603 0.00000 -0.00014 -0.00046 -0.00059 0.01544 D43 2.14532 -0.00002 -0.00040 -0.00074 -0.00114 2.14418 D44 -0.95502 0.00001 0.00026 0.00004 0.00030 -0.95472 D45 -3.07833 0.00000 0.00004 -0.00001 0.00003 -3.07830 D46 1.16772 0.00002 0.00015 0.00032 0.00047 1.16820 D47 -3.12020 -0.00001 0.00005 -0.00023 -0.00018 -3.12038 D48 1.03967 -0.00002 -0.00018 -0.00028 -0.00045 1.03922 D49 -0.99746 0.00001 -0.00007 0.00006 -0.00001 -0.99747 D50 1.08183 -0.00001 0.00008 -0.00017 -0.00008 1.08175 D51 -1.04148 -0.00002 -0.00014 -0.00021 -0.00035 -1.04184 D52 -3.07861 0.00000 -0.00003 0.00012 0.00009 -3.07852 D53 0.94550 0.00002 0.00023 0.00023 0.00046 0.94596 D54 3.09342 0.00001 0.00082 -0.00018 0.00065 3.09407 D55 -1.09753 0.00002 0.00073 0.00029 0.00102 -1.09651 D56 -1.08359 0.00001 0.00006 0.00012 0.00018 -1.08341 D57 1.06433 0.00000 0.00065 -0.00029 0.00036 1.06470 D58 -3.12662 0.00001 0.00056 0.00018 0.00074 -3.12588 D59 3.10390 0.00001 0.00006 0.00012 0.00018 3.10407 D60 -1.03137 0.00000 0.00065 -0.00029 0.00036 -1.03100 D61 1.06087 0.00001 0.00056 0.00018 0.00074 1.06160 D62 -1.72967 0.00003 -0.00239 -0.00256 -0.00494 -1.73462 D63 2.44286 -0.00007 -0.00317 -0.00271 -0.00589 2.43697 D64 0.38397 -0.00007 -0.00252 -0.00361 -0.00612 0.37785 D65 1.72968 -0.00003 0.00239 0.00256 0.00494 1.73462 D66 -2.44285 0.00007 0.00317 0.00271 0.00589 -2.43697 D67 -0.38397 0.00007 0.00252 0.00361 0.00612 -0.37785 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 2.11991 0.00002 0.00069 -0.00017 0.00052 2.12043 D70 -2.13898 0.00006 0.00089 0.00044 0.00134 -2.13764 D71 -2.11990 -0.00002 -0.00069 0.00017 -0.00053 -2.12043 D72 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D73 2.02430 0.00004 0.00020 0.00061 0.00081 2.02511 D74 2.13898 -0.00006 -0.00089 -0.00044 -0.00134 2.13764 D75 -2.02430 -0.00004 -0.00020 -0.00061 -0.00081 -2.02511 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 1.85945 0.00002 0.00092 0.00202 0.00294 1.86239 D78 -0.22988 0.00003 0.00147 0.00209 0.00357 -0.22631 D79 -2.31102 0.00003 0.00109 0.00217 0.00326 -2.30775 D80 -1.85945 -0.00002 -0.00092 -0.00202 -0.00294 -1.86239 D81 0.22988 -0.00003 -0.00147 -0.00209 -0.00357 0.22631 D82 2.31101 -0.00003 -0.00109 -0.00217 -0.00326 2.30775 Item Value Threshold Converged? Maximum Force 0.000132 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.008126 0.001800 NO RMS Displacement 0.001197 0.001200 YES Predicted change in Energy=-1.498825D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.038947 -0.778009 -0.556733 2 6 0 -0.732746 -1.294642 0.115708 3 6 0 -0.627353 -0.669403 1.487183 4 6 0 -0.627352 0.669393 1.487188 5 6 0 -0.732744 1.294642 0.115717 6 6 0 -2.038946 0.778016 -0.556727 7 1 0 -2.104071 -1.168545 -1.580272 8 1 0 -0.713838 -2.387933 0.149794 9 1 0 -0.557771 -1.277614 2.384951 10 1 0 -0.557770 1.277598 2.384960 11 1 0 -0.713835 2.387933 0.149811 12 1 0 -2.104070 1.168559 -1.580263 13 6 0 2.343035 -0.000002 0.276549 14 6 0 0.434678 0.777023 -0.761549 15 6 0 0.434677 -0.777018 -0.761554 16 1 0 2.244250 -0.000005 1.371929 17 1 0 0.338397 1.188062 -1.774151 18 1 0 0.338396 -1.188050 -1.774159 19 1 0 3.402868 -0.000001 -0.005820 20 8 0 1.723645 1.143573 -0.277086 21 8 0 1.723644 -1.143572 -0.277093 22 1 0 -2.903510 -1.169728 -0.012433 23 1 0 -2.903509 1.169731 -0.012424 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.557321 0.000000 3 C 2.486360 1.510952 0.000000 4 C 2.874924 2.397812 1.338796 0.000000 5 C 2.540520 2.589285 2.397812 1.510952 0.000000 6 C 1.556025 2.540520 2.874924 2.486360 1.557321 7 H 1.097448 2.184670 3.440803 3.868854 3.290017 8 H 2.201579 1.093985 2.179320 3.338165 3.682781 9 H 3.331215 2.276042 1.086623 2.145147 3.434609 10 H 3.882392 3.434609 2.145147 1.086623 2.276042 11 H 3.504043 3.682781 3.338165 2.179320 1.093985 12 H 2.200224 3.290017 3.868854 3.440803 2.184670 13 C 4.527850 3.341017 3.276727 3.276727 3.341016 14 C 2.928975 2.534611 2.876952 2.489239 1.549323 15 C 2.482090 1.549323 2.489239 2.876952 2.534611 16 H 4.761387 3.480902 2.950844 2.950843 3.480901 17 H 3.316520 3.298899 3.875455 3.440642 2.174926 18 H 2.702225 2.174927 3.440642 3.875455 3.298899 19 H 5.524686 4.335223 4.349693 4.349693 4.335223 20 O 4.234121 3.483251 3.453508 2.977364 2.492181 21 O 3.790637 2.492181 2.977363 3.453507 3.483250 22 H 1.094155 2.178128 2.771294 3.288180 3.286605 23 H 2.199416 3.286604 3.288179 2.771293 2.178128 6 7 8 9 10 6 C 0.000000 7 H 2.200224 0.000000 8 H 3.504043 2.532347 0.000000 9 H 3.882392 4.257456 2.500618 0.000000 10 H 3.331215 4.908944 4.296096 2.555212 0.000000 11 H 2.201579 4.192192 4.775865 4.296096 2.500618 12 H 1.097448 2.337104 4.192192 4.908944 4.257456 13 C 4.527850 4.958834 3.881076 3.806879 3.806879 14 C 2.482090 3.301634 3.488062 3.886766 3.337072 15 C 2.928976 2.696078 2.178231 3.337071 3.886766 16 H 4.761386 5.384131 3.993256 3.241885 3.241884 17 H 2.702225 3.399534 4.194818 4.917398 4.255506 18 H 3.316521 2.450229 2.499702 4.255506 4.917398 19 H 5.524686 5.845577 4.761690 4.799452 4.799451 20 O 3.790637 4.657853 4.312201 4.260686 3.508462 21 O 4.234121 4.043551 2.769834 3.508461 4.260685 22 H 2.199416 1.759893 2.510977 3.355828 4.152035 23 H 1.094155 2.926565 4.180663 4.152035 3.355828 11 12 13 14 15 11 H 0.000000 12 H 2.532347 0.000000 13 C 3.881076 4.958834 0.000000 14 C 2.178231 2.696078 2.307215 0.000000 15 C 3.488062 3.301635 2.307215 1.554041 0.000000 16 H 3.993255 5.384131 1.099825 2.903455 2.903455 17 H 2.499702 2.450228 3.104100 1.097081 2.212727 18 H 4.194818 3.399536 3.104100 2.212727 1.097081 19 H 4.761690 5.845577 1.096803 3.159912 3.159912 20 O 2.769834 4.043551 1.413477 1.424956 2.363221 21 O 4.312201 4.657854 1.413477 2.363222 1.424956 22 H 4.180664 2.926565 5.383123 3.936307 3.443675 23 H 2.510977 1.759893 5.383122 3.443675 3.936307 16 17 18 19 20 16 H 0.000000 17 H 3.865436 0.000000 18 H 3.865436 2.376111 0.000000 19 H 1.800163 3.732221 3.732220 0.000000 20 O 2.073173 2.040122 3.097839 2.049667 0.000000 21 O 2.073173 3.097839 2.040122 2.049667 2.287145 22 H 5.457485 4.378674 3.689712 6.413946 5.179958 23 H 5.457484 3.689711 4.378674 6.413946 4.634791 21 22 23 21 O 0.000000 22 H 4.634791 0.000000 23 H 5.179958 2.339459 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.034089 -0.778012 -0.570917 2 6 0 -0.731207 -1.294642 0.107936 3 6 0 -0.632554 -0.669399 1.479910 4 6 0 -0.632554 0.669397 1.479911 5 6 0 -0.731207 1.294642 0.107937 6 6 0 -2.034089 0.778013 -0.570916 7 1 0 -2.094183 -1.168551 -1.594762 8 1 0 -0.712467 -2.387933 0.142117 9 1 0 -0.567384 -1.277607 2.378011 10 1 0 -0.567383 1.277605 2.378012 11 1 0 -0.712466 2.387933 0.142120 12 1 0 -2.094183 1.168553 -1.594761 13 6 0 2.343746 0.000000 0.283883 14 6 0 0.440512 0.777021 -0.763581 15 6 0 0.440512 -0.777020 -0.763582 16 1 0 2.239580 0.000000 1.378764 17 1 0 0.349207 1.188056 -1.776646 18 1 0 0.349208 -1.188055 -1.776646 19 1 0 3.404953 0.000000 0.006725 20 8 0 1.727083 1.143572 -0.272792 21 8 0 1.727083 -1.143572 -0.272792 22 1 0 -2.901316 -1.169729 -0.030870 23 1 0 -2.901316 1.169730 -0.030868 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0404756 1.1623325 1.0593509 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.9093717707 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.99D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 2\Endo\PM6\product IRC at BLY.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000236 0.000000 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.585709201 A.U. after 7 cycles NFock= 7 Conv=0.78D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000019820 -0.000026065 0.000028242 2 6 -0.000011697 -0.000040177 -0.000100230 3 6 0.000013743 0.000119762 0.000035994 4 6 0.000013748 -0.000119766 0.000035996 5 6 -0.000011703 0.000040183 -0.000100235 6 6 -0.000019817 0.000026067 0.000028243 7 1 -0.000002760 0.000002500 0.000007369 8 1 0.000003061 0.000042622 0.000003857 9 1 0.000004290 -0.000033118 0.000014012 10 1 0.000004291 0.000033118 0.000014014 11 1 0.000003060 -0.000042621 0.000003857 12 1 -0.000002758 -0.000002500 0.000007370 13 6 -0.000024353 -0.000000008 -0.000003837 14 6 -0.000043277 -0.000164395 -0.000032547 15 6 -0.000043272 0.000164390 -0.000032532 16 1 0.000027576 0.000000005 -0.000056022 17 1 -0.000001677 -0.000025191 0.000025477 18 1 -0.000001680 0.000025186 0.000025481 19 1 -0.000043759 -0.000000002 -0.000007374 20 8 0.000063816 0.000090531 0.000070443 21 8 0.000063824 -0.000090520 0.000070421 22 1 0.000014583 0.000007302 -0.000019000 23 1 0.000014582 -0.000007301 -0.000019002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000164395 RMS 0.000049652 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000109962 RMS 0.000020968 Search for a local minimum. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.92D-06 DEPred=-1.50D-06 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 1.70D-02 DXNew= 8.4853D-01 5.0950D-02 Trust test= 1.28D+00 RLast= 1.70D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00366 0.00517 0.00626 0.01164 0.01621 Eigenvalues --- 0.01839 0.01963 0.03041 0.03160 0.03710 Eigenvalues --- 0.04255 0.04474 0.04639 0.04842 0.04894 Eigenvalues --- 0.04943 0.05013 0.05512 0.06536 0.06889 Eigenvalues --- 0.07494 0.07567 0.07741 0.07921 0.08389 Eigenvalues --- 0.08445 0.08791 0.09270 0.10145 0.10572 Eigenvalues --- 0.11747 0.12150 0.12700 0.15077 0.16000 Eigenvalues --- 0.16847 0.18526 0.21798 0.24128 0.24231 Eigenvalues --- 0.25538 0.25944 0.27386 0.28070 0.28665 Eigenvalues --- 0.30317 0.32830 0.32905 0.33014 0.33151 Eigenvalues --- 0.33195 0.33210 0.33381 0.33383 0.33891 Eigenvalues --- 0.34232 0.35728 0.35946 0.36215 0.37018 Eigenvalues --- 0.39112 0.39618 0.52328 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.52809181D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.34803 -0.40177 0.04211 0.01151 0.00011 Iteration 1 RMS(Cart)= 0.00072550 RMS(Int)= 0.00000073 Iteration 2 RMS(Cart)= 0.00000084 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94291 -0.00001 -0.00013 0.00003 -0.00010 2.94281 R2 2.94046 -0.00001 -0.00004 -0.00004 -0.00009 2.94038 R3 2.07388 -0.00001 0.00000 0.00000 0.00000 2.07388 R4 2.06765 -0.00002 0.00000 -0.00004 -0.00003 2.06762 R5 2.85529 0.00005 -0.00001 0.00015 0.00013 2.85542 R6 2.06733 -0.00004 -0.00001 -0.00007 -0.00008 2.06725 R7 2.92780 -0.00001 0.00002 -0.00003 -0.00001 2.92779 R8 2.52996 -0.00007 -0.00001 -0.00008 -0.00009 2.52987 R9 2.05342 0.00003 0.00001 0.00004 0.00005 2.05347 R10 2.85529 0.00005 -0.00001 0.00015 0.00013 2.85542 R11 2.05342 0.00003 0.00001 0.00004 0.00005 2.05347 R12 2.94291 -0.00001 -0.00013 0.00003 -0.00010 2.94281 R13 2.06733 -0.00004 -0.00001 -0.00007 -0.00008 2.06725 R14 2.92780 -0.00001 0.00002 -0.00003 -0.00001 2.92779 R15 2.07388 -0.00001 0.00000 0.00000 0.00000 2.07388 R16 2.06765 -0.00002 0.00000 -0.00004 -0.00003 2.06762 R17 2.07837 -0.00006 -0.00014 -0.00001 -0.00015 2.07822 R18 2.07266 -0.00004 -0.00005 -0.00003 -0.00008 2.07257 R19 2.67108 0.00000 0.00016 -0.00005 0.00011 2.67119 R20 2.67108 0.00000 0.00016 -0.00005 0.00011 2.67119 R21 2.93671 -0.00011 -0.00005 -0.00039 -0.00044 2.93627 R22 2.07318 -0.00003 -0.00003 -0.00002 -0.00005 2.07314 R23 2.69278 0.00007 0.00001 0.00001 0.00002 2.69280 R24 2.07318 -0.00003 -0.00003 -0.00002 -0.00005 2.07314 R25 2.69278 0.00007 0.00001 0.00001 0.00002 2.69280 A1 1.90895 -0.00001 0.00001 -0.00004 -0.00003 1.90891 A2 1.91180 0.00000 -0.00004 0.00005 0.00001 1.91181 A3 1.90623 0.00001 -0.00003 0.00011 0.00008 1.90632 A4 1.93463 0.00000 0.00008 -0.00008 0.00000 1.93463 A5 1.93693 0.00001 0.00008 -0.00004 0.00004 1.93697 A6 1.86468 0.00000 -0.00010 0.00001 -0.00009 1.86458 A7 1.88932 0.00001 0.00010 0.00007 0.00017 1.88949 A8 1.93851 -0.00001 -0.00001 0.00002 0.00001 1.93852 A9 1.85113 0.00002 0.00010 0.00016 0.00026 1.85139 A10 1.96498 0.00000 0.00005 -0.00010 -0.00005 1.96494 A11 1.89985 -0.00002 -0.00017 -0.00015 -0.00032 1.89952 A12 1.91612 0.00000 -0.00006 0.00001 -0.00006 1.91607 A13 1.99743 -0.00001 -0.00001 -0.00005 -0.00007 1.99736 A14 2.12091 -0.00002 -0.00010 -0.00002 -0.00012 2.12079 A15 2.16485 0.00002 0.00011 0.00007 0.00018 2.16503 A16 1.99743 -0.00001 -0.00001 -0.00005 -0.00007 1.99736 A17 2.16485 0.00002 0.00011 0.00007 0.00018 2.16503 A18 2.12091 -0.00002 -0.00010 -0.00002 -0.00012 2.12079 A19 1.88932 0.00001 0.00010 0.00007 0.00017 1.88949 A20 1.96498 0.00000 0.00005 -0.00010 -0.00005 1.96494 A21 1.89985 -0.00002 -0.00017 -0.00015 -0.00032 1.89952 A22 1.93851 -0.00001 -0.00001 0.00002 0.00001 1.93852 A23 1.85113 0.00002 0.00010 0.00016 0.00026 1.85139 A24 1.91612 0.00000 -0.00006 0.00001 -0.00006 1.91607 A25 1.90895 -0.00001 0.00001 -0.00004 -0.00003 1.90891 A26 1.93463 0.00000 0.00008 -0.00008 0.00000 1.93463 A27 1.93693 0.00001 0.00008 -0.00004 0.00004 1.93697 A28 1.91180 0.00000 -0.00004 0.00005 0.00001 1.91181 A29 1.90623 0.00001 -0.00003 0.00011 0.00008 1.90632 A30 1.86468 0.00000 -0.00010 0.00001 -0.00009 1.86458 A31 1.92112 0.00000 0.00038 -0.00026 0.00012 1.92123 A32 1.92916 0.00000 -0.00025 0.00016 -0.00009 1.92907 A33 1.92916 0.00000 -0.00025 0.00016 -0.00009 1.92907 A34 1.89927 -0.00002 0.00004 -0.00026 -0.00022 1.89905 A35 1.89927 -0.00002 0.00004 -0.00026 -0.00022 1.89905 A36 1.88506 0.00004 0.00005 0.00045 0.00050 1.88556 A37 1.91144 0.00001 -0.00001 0.00003 0.00002 1.91146 A38 1.90850 0.00000 0.00013 -0.00002 0.00011 1.90861 A39 1.98575 -0.00002 -0.00034 -0.00009 -0.00042 1.98533 A40 1.95483 -0.00001 -0.00003 -0.00009 -0.00012 1.95471 A41 1.83096 0.00003 0.00007 0.00019 0.00027 1.83122 A42 1.87215 0.00000 0.00017 -0.00003 0.00014 1.87229 A43 1.91144 0.00001 -0.00001 0.00003 0.00002 1.91146 A44 1.90850 0.00000 0.00013 -0.00002 0.00011 1.90861 A45 1.98575 -0.00002 -0.00034 -0.00009 -0.00042 1.98532 A46 1.95483 -0.00001 -0.00003 -0.00009 -0.00012 1.95471 A47 1.83096 0.00003 0.00007 0.00019 0.00027 1.83122 A48 1.87215 0.00000 0.00017 -0.00003 0.00014 1.87229 A49 1.89804 -0.00004 0.00027 -0.00013 0.00014 1.89817 A50 1.89804 -0.00004 0.00027 -0.00013 0.00014 1.89817 D1 0.95472 0.00001 -0.00005 0.00004 -0.00001 0.95471 D2 3.12038 0.00001 0.00007 -0.00001 0.00006 3.12044 D3 -1.08175 0.00002 0.00005 0.00010 0.00015 -1.08160 D4 3.07830 0.00000 0.00003 -0.00005 -0.00002 3.07828 D5 -1.03922 0.00000 0.00015 -0.00011 0.00004 -1.03918 D6 1.04184 0.00001 0.00013 0.00001 0.00014 1.04197 D7 -1.16820 0.00000 -0.00014 0.00005 -0.00009 -1.16828 D8 0.99747 0.00000 -0.00001 -0.00001 -0.00002 0.99745 D9 3.07852 0.00001 -0.00003 0.00011 0.00007 3.07860 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 2.10976 -0.00001 0.00000 -0.00002 -0.00001 2.10975 D12 -2.10429 -0.00001 -0.00002 -0.00009 -0.00011 -2.10440 D13 -2.10976 0.00001 0.00000 0.00002 0.00001 -2.10975 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 2.06913 0.00000 -0.00002 -0.00007 -0.00009 2.06904 D16 2.10429 0.00001 0.00002 0.00009 0.00010 2.10440 D17 -2.06913 0.00000 0.00002 0.00007 0.00009 -2.06904 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 -1.00795 -0.00001 0.00007 -0.00003 0.00004 -1.00791 D20 2.13428 -0.00001 0.00026 -0.00001 0.00025 2.13453 D21 3.12551 0.00000 -0.00002 -0.00005 -0.00006 3.12545 D22 -0.01544 0.00000 0.00017 -0.00002 0.00015 -0.01529 D23 0.99678 0.00001 0.00015 0.00012 0.00027 0.99704 D24 -2.14418 0.00001 0.00034 0.00014 0.00048 -2.14370 D25 1.08341 0.00000 -0.00006 -0.00006 -0.00012 1.08329 D26 -1.06470 0.00001 -0.00010 0.00004 -0.00005 -1.06475 D27 3.12588 0.00002 -0.00018 0.00015 -0.00003 3.12585 D28 -0.94596 -0.00002 -0.00014 -0.00015 -0.00029 -0.94625 D29 -3.09407 -0.00001 -0.00018 -0.00005 -0.00023 -3.09430 D30 1.09651 0.00000 -0.00026 0.00006 -0.00021 1.09630 D31 -3.10408 0.00000 -0.00005 0.00006 0.00002 -3.10406 D32 1.03100 0.00001 -0.00009 0.00017 0.00008 1.03108 D33 -1.06160 0.00002 -0.00017 0.00027 0.00010 -1.06150 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 -3.14094 0.00000 0.00019 0.00003 0.00022 -3.14072 D36 3.14094 0.00000 -0.00019 -0.00003 -0.00022 3.14072 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 1.00795 0.00001 -0.00007 0.00003 -0.00004 1.00791 D39 -3.12551 0.00000 0.00002 0.00005 0.00006 -3.12545 D40 -0.99678 -0.00001 -0.00015 -0.00012 -0.00027 -0.99704 D41 -2.13428 0.00001 -0.00026 0.00001 -0.00025 -2.13453 D42 0.01544 0.00000 -0.00017 0.00002 -0.00015 0.01529 D43 2.14418 -0.00001 -0.00034 -0.00014 -0.00048 2.14370 D44 -0.95472 -0.00001 0.00005 -0.00004 0.00001 -0.95471 D45 -3.07830 0.00000 -0.00003 0.00005 0.00003 -3.07828 D46 1.16820 0.00000 0.00014 -0.00005 0.00009 1.16828 D47 -3.12038 -0.00001 -0.00007 0.00001 -0.00006 -3.12044 D48 1.03922 0.00000 -0.00015 0.00011 -0.00004 1.03918 D49 -0.99747 0.00000 0.00001 0.00001 0.00002 -0.99745 D50 1.08175 -0.00002 -0.00005 -0.00010 -0.00015 1.08160 D51 -1.04184 -0.00001 -0.00013 -0.00001 -0.00014 -1.04197 D52 -3.07852 -0.00001 0.00003 -0.00011 -0.00007 -3.07860 D53 0.94596 0.00002 0.00014 0.00015 0.00029 0.94625 D54 3.09407 0.00001 0.00018 0.00005 0.00023 3.09430 D55 -1.09651 0.00000 0.00026 -0.00006 0.00021 -1.09630 D56 -1.08341 0.00000 0.00006 0.00006 0.00012 -1.08329 D57 1.06470 -0.00001 0.00010 -0.00004 0.00005 1.06475 D58 -3.12588 -0.00002 0.00018 -0.00015 0.00003 -3.12585 D59 3.10407 0.00000 0.00005 -0.00006 -0.00001 3.10406 D60 -1.03100 -0.00001 0.00009 -0.00017 -0.00008 -1.03108 D61 1.06160 -0.00002 0.00017 -0.00027 -0.00010 1.06150 D62 -1.73462 -0.00003 -0.00125 -0.00187 -0.00313 -1.73774 D63 2.43697 -0.00001 -0.00159 -0.00148 -0.00307 2.43389 D64 0.37785 -0.00001 -0.00169 -0.00129 -0.00298 0.37487 D65 1.73462 0.00003 0.00125 0.00187 0.00312 1.73774 D66 -2.43697 0.00001 0.00159 0.00148 0.00307 -2.43389 D67 -0.37785 0.00001 0.00169 0.00129 0.00298 -0.37487 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 2.12043 0.00000 0.00014 -0.00006 0.00008 2.12051 D70 -2.13764 0.00001 0.00036 -0.00003 0.00034 -2.13731 D71 -2.12043 0.00000 -0.00014 0.00006 -0.00008 -2.12051 D72 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D73 2.02511 0.00001 0.00022 0.00004 0.00026 2.02537 D74 2.13764 -0.00001 -0.00036 0.00003 -0.00034 2.13731 D75 -2.02511 -0.00001 -0.00022 -0.00004 -0.00026 -2.02537 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 1.86239 0.00002 0.00083 0.00092 0.00175 1.86415 D78 -0.22631 0.00001 0.00098 0.00081 0.00179 -0.22452 D79 -2.30775 0.00001 0.00091 0.00082 0.00173 -2.30603 D80 -1.86239 -0.00002 -0.00083 -0.00092 -0.00175 -1.86415 D81 0.22631 -0.00001 -0.00098 -0.00081 -0.00179 0.22452 D82 2.30775 -0.00001 -0.00090 -0.00082 -0.00173 2.30603 Item Value Threshold Converged? Maximum Force 0.000110 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.005607 0.001800 NO RMS Displacement 0.000725 0.001200 YES Predicted change in Energy=-3.102983D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.039189 -0.777987 -0.556943 2 6 0 -0.733104 -1.294556 0.115653 3 6 0 -0.627674 -0.669379 1.487230 4 6 0 -0.627673 0.669369 1.487235 5 6 0 -0.733103 1.294556 0.115662 6 6 0 -2.039188 0.777993 -0.556937 7 1 0 -2.104167 -1.168523 -1.580492 8 1 0 -0.714135 -2.387804 0.149708 9 1 0 -0.557882 -1.277772 2.384891 10 1 0 -0.557881 1.277755 2.384901 11 1 0 -0.714133 2.387804 0.149725 12 1 0 -2.104166 1.168537 -1.580484 13 6 0 2.343581 -0.000002 0.276484 14 6 0 0.434687 0.776907 -0.761089 15 6 0 0.434687 -0.776901 -0.761094 16 1 0 2.247217 -0.000006 1.371998 17 1 0 0.338921 1.187813 -1.773767 18 1 0 0.338920 -1.187800 -1.773776 19 1 0 3.402712 -0.000001 -0.008329 20 8 0 1.723202 1.143825 -0.275663 21 8 0 1.723201 -1.143824 -0.275671 22 1 0 -2.903854 -1.169735 -0.012863 23 1 0 -2.903853 1.169739 -0.012854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.557269 0.000000 3 C 2.486527 1.511021 0.000000 4 C 2.875045 2.397781 1.338749 0.000000 5 C 2.540412 2.589111 2.397781 1.511021 0.000000 6 C 1.555980 2.540412 2.875045 2.486527 1.557269 7 H 1.097449 2.184630 3.440945 3.868958 3.289911 8 H 2.201508 1.093943 2.179317 3.338078 3.682566 9 H 3.331433 2.276055 1.086650 2.145231 3.434672 10 H 3.882627 3.434672 2.145231 1.086650 2.276055 11 H 3.503910 3.682566 3.338078 2.179317 1.093943 12 H 2.200185 3.289911 3.868958 3.440945 2.184630 13 C 4.528635 3.341815 3.277549 3.277549 3.341815 14 C 2.929067 2.534436 2.876681 2.489003 1.549318 15 C 2.482285 1.549318 2.489003 2.876681 2.534436 16 H 4.764383 3.483759 2.954037 2.954037 3.483758 17 H 3.316691 3.298681 3.875251 3.440527 2.174988 18 H 2.702597 2.174988 3.440526 3.875251 3.298682 19 H 5.524539 4.335461 4.350721 4.350721 4.335461 20 O 4.234155 3.483140 3.452842 2.976497 2.491844 21 O 3.790584 2.491844 2.976496 3.452842 3.483140 22 H 1.094137 2.178130 2.771576 3.288404 3.286550 23 H 2.199388 3.286550 3.288404 2.771576 2.178130 6 7 8 9 10 6 C 0.000000 7 H 2.200184 0.000000 8 H 3.503910 2.532278 0.000000 9 H 3.882627 4.257605 2.500526 0.000000 10 H 3.331433 4.909136 4.296141 2.555527 0.000000 11 H 2.201508 4.192053 4.775608 4.296141 2.500526 12 H 1.097449 2.337060 4.192053 4.909136 4.257605 13 C 4.528635 4.959463 3.881662 3.807436 3.807435 14 C 2.482285 3.301803 3.487798 3.886398 3.336659 15 C 2.929067 2.696398 2.178155 3.336659 3.886398 16 H 4.764383 5.386759 3.995645 3.244568 3.244567 17 H 2.702597 3.399758 4.194487 4.917093 4.255216 18 H 3.316691 2.450797 2.499745 4.255216 4.917093 19 H 5.524539 5.844901 4.761828 4.800678 4.800678 20 O 3.790584 4.658142 4.312071 4.259816 3.507118 21 O 4.234155 4.043750 2.769303 3.507118 4.259815 22 H 2.199388 1.759819 2.510974 3.356260 4.152478 23 H 1.094137 2.926509 4.180598 4.152477 3.356260 11 12 13 14 15 11 H 0.000000 12 H 2.532278 0.000000 13 C 3.881662 4.959463 0.000000 14 C 2.178155 2.696398 2.307384 0.000000 15 C 3.487798 3.301803 2.307384 1.553808 0.000000 16 H 3.995644 5.386759 1.099744 2.904981 2.904981 17 H 2.499745 2.450797 3.103723 1.097056 2.212415 18 H 4.194487 3.399759 3.103723 2.212415 1.097056 19 H 4.761828 5.844901 1.096758 3.159020 3.159020 20 O 2.769303 4.043750 1.413533 1.424969 2.363282 21 O 4.312071 4.658143 1.413533 2.363282 1.424969 22 H 4.180598 2.926509 5.384011 3.936383 3.443838 23 H 2.510974 1.759819 5.384011 3.443838 3.936384 16 17 18 19 20 16 H 0.000000 17 H 3.866309 0.000000 18 H 3.866309 2.375614 0.000000 19 H 1.800132 3.730214 3.730213 0.000000 20 O 2.073096 2.040217 3.097911 2.049527 0.000000 21 O 2.073096 3.097911 2.040217 2.049527 2.287649 22 H 5.460736 4.378859 3.690084 6.414131 5.179891 23 H 5.460736 3.690084 4.378859 6.414131 4.634585 21 22 23 21 O 0.000000 22 H 4.634585 0.000000 23 H 5.179891 2.339474 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.034367 -0.777990 -0.570710 2 6 0 -0.731374 -1.294556 0.107858 3 6 0 -0.632222 -0.669375 1.479901 4 6 0 -0.632222 0.669374 1.479901 5 6 0 -0.731374 1.294556 0.107858 6 6 0 -2.034367 0.777990 -0.570710 7 1 0 -2.094660 -1.168530 -1.594545 8 1 0 -0.712561 -2.387804 0.142003 9 1 0 -0.566539 -1.277764 2.377874 10 1 0 -0.566539 1.277763 2.377875 11 1 0 -0.712560 2.387804 0.142004 12 1 0 -2.094660 1.168530 -1.594545 13 6 0 2.344542 0.000000 0.282764 14 6 0 0.440417 0.776904 -0.763537 15 6 0 0.440417 -0.776904 -0.763538 16 1 0 2.243165 0.000000 1.377825 17 1 0 0.349286 1.187807 -1.776645 18 1 0 0.349286 -1.187807 -1.776645 19 1 0 3.404966 0.000000 0.002801 20 8 0 1.726696 1.143825 -0.272221 21 8 0 1.726696 -1.143825 -0.272221 22 1 0 -2.901513 -1.169737 -0.030592 23 1 0 -2.901513 1.169737 -0.030591 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0406858 1.1622976 1.0592412 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.9066147158 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.99D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 2\Endo\PM6\product IRC at BLY.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000086 0.000000 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.585709602 A.U. after 7 cycles NFock= 7 Conv=0.41D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000011665 -0.000031711 0.000011114 2 6 0.000002094 -0.000024183 -0.000058757 3 6 0.000001436 0.000043757 0.000021322 4 6 0.000001441 -0.000043757 0.000021324 5 6 0.000002092 0.000024186 -0.000058760 6 6 -0.000011666 0.000031710 0.000011116 7 1 0.000003073 0.000002709 0.000004390 8 1 0.000002363 0.000015233 0.000005303 9 1 0.000001156 -0.000010983 0.000005537 10 1 0.000001156 0.000010983 0.000005537 11 1 0.000002364 -0.000015234 0.000005304 12 1 0.000003073 -0.000002710 0.000004391 13 6 -0.000004508 -0.000000003 -0.000061611 14 6 -0.000055657 -0.000082409 -0.000014497 15 6 -0.000055657 0.000082408 -0.000014492 16 1 0.000010331 0.000000001 -0.000002734 17 1 -0.000008480 -0.000007030 0.000005064 18 1 -0.000008481 0.000007028 0.000005065 19 1 0.000015845 -0.000000001 0.000024733 20 8 0.000045076 -0.000011805 0.000043979 21 8 0.000045080 0.000011810 0.000043973 22 1 0.000009767 0.000003296 -0.000003651 23 1 0.000009767 -0.000003296 -0.000003652 ------------------------------------------------------------------- Cartesian Forces: Max 0.000082409 RMS 0.000026919 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000067084 RMS 0.000011624 Search for a local minimum. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -4.01D-07 DEPred=-3.10D-07 R= 1.29D+00 Trust test= 1.29D+00 RLast= 8.85D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00366 0.00466 0.00626 0.01164 0.01621 Eigenvalues --- 0.01840 0.01963 0.03012 0.03159 0.03710 Eigenvalues --- 0.04255 0.04474 0.04596 0.04838 0.04894 Eigenvalues --- 0.04942 0.05010 0.05544 0.06536 0.06883 Eigenvalues --- 0.07568 0.07568 0.07741 0.07956 0.08392 Eigenvalues --- 0.08445 0.08785 0.09658 0.10147 0.10439 Eigenvalues --- 0.11750 0.12153 0.12471 0.14625 0.16000 Eigenvalues --- 0.16845 0.18528 0.20216 0.24231 0.24794 Eigenvalues --- 0.25538 0.25843 0.27423 0.28070 0.28584 Eigenvalues --- 0.30141 0.32887 0.32905 0.33014 0.33188 Eigenvalues --- 0.33195 0.33228 0.33339 0.33381 0.33893 Eigenvalues --- 0.34492 0.35086 0.35953 0.36215 0.36339 Eigenvalues --- 0.39117 0.39455 0.51252 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-4.19734777D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.13325 -0.03325 -0.19088 0.08496 0.00592 Iteration 1 RMS(Cart)= 0.00014872 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94281 -0.00001 -0.00003 -0.00001 -0.00005 2.94276 R2 2.94038 0.00002 0.00000 0.00008 0.00007 2.94045 R3 2.07388 0.00000 -0.00001 0.00000 -0.00001 2.07387 R4 2.06762 -0.00001 -0.00002 -0.00001 -0.00004 2.06758 R5 2.85542 0.00003 0.00007 0.00005 0.00011 2.85553 R6 2.06725 -0.00002 -0.00004 -0.00001 -0.00005 2.06720 R7 2.92779 -0.00001 -0.00002 -0.00005 -0.00007 2.92772 R8 2.52987 -0.00003 -0.00003 -0.00001 -0.00005 2.52982 R9 2.05347 0.00001 0.00003 0.00000 0.00003 2.05350 R10 2.85542 0.00003 0.00007 0.00005 0.00011 2.85553 R11 2.05347 0.00001 0.00003 0.00000 0.00003 2.05350 R12 2.94281 -0.00001 -0.00003 -0.00001 -0.00005 2.94276 R13 2.06725 -0.00002 -0.00004 -0.00001 -0.00005 2.06720 R14 2.92779 -0.00001 -0.00002 -0.00005 -0.00007 2.92772 R15 2.07388 0.00000 -0.00001 0.00000 -0.00001 2.07387 R16 2.06762 -0.00001 -0.00002 -0.00001 -0.00004 2.06758 R17 2.07822 0.00000 -0.00011 0.00009 -0.00001 2.07820 R18 2.07257 0.00001 -0.00006 0.00008 0.00002 2.07259 R19 2.67119 -0.00002 0.00005 -0.00009 -0.00004 2.67115 R20 2.67119 -0.00002 0.00005 -0.00009 -0.00004 2.67115 R21 2.93627 -0.00007 -0.00022 -0.00012 -0.00034 2.93593 R22 2.07314 -0.00001 -0.00005 0.00003 -0.00002 2.07312 R23 2.69280 0.00006 0.00012 0.00004 0.00016 2.69296 R24 2.07314 -0.00001 -0.00005 0.00003 -0.00002 2.07312 R25 2.69280 0.00006 0.00012 0.00004 0.00016 2.69296 A1 1.90891 -0.00001 -0.00002 0.00000 -0.00002 1.90889 A2 1.91181 0.00000 -0.00002 0.00001 -0.00001 1.91179 A3 1.90632 0.00000 0.00003 -0.00002 0.00001 1.90632 A4 1.93463 0.00000 0.00001 -0.00002 -0.00001 1.93462 A5 1.93697 0.00001 0.00004 -0.00001 0.00003 1.93700 A6 1.86458 0.00000 -0.00003 0.00004 0.00001 1.86460 A7 1.88949 0.00000 0.00000 0.00001 0.00001 1.88949 A8 1.93852 0.00000 0.00000 0.00004 0.00004 1.93856 A9 1.85139 0.00000 0.00007 0.00000 0.00008 1.85146 A10 1.96494 0.00000 -0.00002 -0.00004 -0.00005 1.96488 A11 1.89952 -0.00001 -0.00003 -0.00005 -0.00008 1.89944 A12 1.91607 0.00000 -0.00002 0.00003 0.00001 1.91608 A13 1.99736 0.00000 -0.00003 0.00000 -0.00003 1.99734 A14 2.12079 0.00000 -0.00007 0.00001 -0.00005 2.12074 A15 2.16503 0.00001 0.00010 -0.00002 0.00008 2.16511 A16 1.99736 0.00000 -0.00003 0.00000 -0.00003 1.99734 A17 2.16503 0.00001 0.00010 -0.00002 0.00008 2.16511 A18 2.12079 0.00000 -0.00007 0.00001 -0.00005 2.12074 A19 1.88949 0.00000 0.00000 0.00001 0.00001 1.88949 A20 1.96494 0.00000 -0.00002 -0.00004 -0.00005 1.96488 A21 1.89952 -0.00001 -0.00003 -0.00005 -0.00008 1.89944 A22 1.93852 0.00000 0.00000 0.00004 0.00004 1.93856 A23 1.85139 0.00000 0.00007 0.00000 0.00008 1.85146 A24 1.91607 0.00000 -0.00002 0.00003 0.00001 1.91608 A25 1.90891 -0.00001 -0.00002 0.00000 -0.00002 1.90889 A26 1.93463 0.00000 0.00001 -0.00002 -0.00001 1.93462 A27 1.93697 0.00001 0.00004 -0.00001 0.00003 1.93700 A28 1.91181 0.00000 -0.00002 0.00001 -0.00001 1.91179 A29 1.90632 0.00000 0.00003 -0.00002 0.00001 1.90632 A30 1.86458 0.00000 -0.00003 0.00004 0.00001 1.86460 A31 1.92123 -0.00002 0.00007 -0.00022 -0.00015 1.92108 A32 1.92907 0.00000 -0.00008 0.00000 -0.00008 1.92899 A33 1.92907 0.00000 -0.00008 0.00000 -0.00008 1.92899 A34 1.89905 0.00002 0.00003 0.00010 0.00014 1.89919 A35 1.89905 0.00002 0.00003 0.00010 0.00014 1.89919 A36 1.88556 -0.00002 0.00004 0.00001 0.00005 1.88561 A37 1.91146 0.00001 0.00002 0.00004 0.00005 1.91152 A38 1.90861 -0.00001 -0.00001 -0.00003 -0.00003 1.90858 A39 1.98533 0.00000 -0.00001 -0.00010 -0.00011 1.98522 A40 1.95471 0.00000 -0.00006 0.00002 -0.00004 1.95466 A41 1.83122 0.00000 0.00006 0.00000 0.00005 1.83128 A42 1.87229 0.00001 0.00000 0.00008 0.00008 1.87237 A43 1.91146 0.00001 0.00002 0.00004 0.00005 1.91152 A44 1.90861 -0.00001 -0.00001 -0.00003 -0.00003 1.90858 A45 1.98532 0.00000 -0.00001 -0.00010 -0.00011 1.98522 A46 1.95471 0.00000 -0.00006 0.00002 -0.00004 1.95466 A47 1.83122 0.00000 0.00006 0.00000 0.00005 1.83128 A48 1.87229 0.00001 0.00000 0.00008 0.00008 1.87237 A49 1.89817 0.00001 0.00002 0.00006 0.00008 1.89825 A50 1.89817 0.00001 0.00002 0.00006 0.00008 1.89825 D1 0.95471 0.00001 0.00005 -0.00001 0.00004 0.95475 D2 3.12044 0.00000 0.00003 -0.00002 0.00001 3.12045 D3 -1.08160 0.00001 0.00005 0.00004 0.00010 -1.08150 D4 3.07828 0.00000 0.00004 -0.00003 0.00001 3.07828 D5 -1.03918 0.00000 0.00002 -0.00004 -0.00003 -1.03921 D6 1.04197 0.00000 0.00004 0.00002 0.00006 1.04203 D7 -1.16828 0.00000 0.00000 0.00001 0.00002 -1.16827 D8 0.99745 0.00000 -0.00002 0.00000 -0.00002 0.99743 D9 3.07860 0.00000 0.00000 0.00007 0.00007 3.07867 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 2.10975 0.00000 -0.00004 0.00000 -0.00004 2.10971 D12 -2.10440 0.00000 -0.00004 0.00003 -0.00001 -2.10441 D13 -2.10975 0.00000 0.00004 0.00000 0.00004 -2.10971 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 2.06904 0.00000 -0.00001 0.00003 0.00003 2.06907 D16 2.10440 0.00000 0.00004 -0.00003 0.00001 2.10441 D17 -2.06904 0.00000 0.00001 -0.00003 -0.00003 -2.06907 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 -1.00791 -0.00001 -0.00005 0.00001 -0.00004 -1.00795 D20 2.13453 0.00000 0.00003 -0.00005 -0.00002 2.13452 D21 3.12545 -0.00001 -0.00004 -0.00003 -0.00007 3.12539 D22 -0.01529 0.00000 0.00005 -0.00009 -0.00004 -0.01533 D23 0.99704 -0.00001 0.00002 -0.00001 0.00001 0.99705 D24 -2.14370 0.00000 0.00010 -0.00007 0.00003 -2.14366 D25 1.08329 0.00000 -0.00003 -0.00002 -0.00004 1.08325 D26 -1.06475 0.00000 0.00004 -0.00004 0.00000 -1.06475 D27 3.12585 0.00000 0.00005 -0.00006 -0.00001 3.12584 D28 -0.94625 0.00000 -0.00005 0.00000 -0.00005 -0.94630 D29 -3.09430 0.00000 0.00002 -0.00003 -0.00001 -3.09431 D30 1.09630 0.00000 0.00003 -0.00005 -0.00001 1.09629 D31 -3.10406 0.00000 0.00001 0.00005 0.00006 -3.10400 D32 1.03108 0.00000 0.00007 0.00003 0.00010 1.03118 D33 -1.06150 0.00000 0.00008 0.00001 0.00009 -1.06141 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 -3.14072 0.00000 0.00008 -0.00006 0.00003 -3.14069 D36 3.14072 0.00000 -0.00008 0.00006 -0.00003 3.14069 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 1.00791 0.00001 0.00005 -0.00001 0.00004 1.00795 D39 -3.12545 0.00001 0.00004 0.00003 0.00007 -3.12539 D40 -0.99704 0.00001 -0.00002 0.00001 -0.00001 -0.99705 D41 -2.13453 0.00000 -0.00003 0.00005 0.00002 -2.13452 D42 0.01529 0.00000 -0.00005 0.00009 0.00004 0.01533 D43 2.14370 0.00000 -0.00010 0.00007 -0.00003 2.14366 D44 -0.95471 -0.00001 -0.00005 0.00001 -0.00004 -0.95475 D45 -3.07828 0.00000 -0.00004 0.00003 -0.00001 -3.07828 D46 1.16828 0.00000 0.00000 -0.00001 -0.00002 1.16827 D47 -3.12044 0.00000 -0.00003 0.00002 -0.00001 -3.12045 D48 1.03918 0.00000 -0.00002 0.00004 0.00003 1.03921 D49 -0.99745 0.00000 0.00002 0.00000 0.00002 -0.99743 D50 1.08160 -0.00001 -0.00005 -0.00004 -0.00010 1.08150 D51 -1.04197 0.00000 -0.00004 -0.00002 -0.00006 -1.04203 D52 -3.07860 0.00000 0.00000 -0.00007 -0.00007 -3.07867 D53 0.94625 0.00000 0.00005 0.00000 0.00005 0.94630 D54 3.09430 0.00000 -0.00002 0.00003 0.00001 3.09431 D55 -1.09630 0.00000 -0.00003 0.00005 0.00002 -1.09629 D56 -1.08329 0.00000 0.00003 0.00002 0.00004 -1.08325 D57 1.06475 0.00000 -0.00004 0.00005 0.00000 1.06475 D58 -3.12585 0.00000 -0.00005 0.00006 0.00001 -3.12584 D59 3.10406 0.00000 -0.00001 -0.00005 -0.00006 3.10400 D60 -1.03108 0.00000 -0.00007 -0.00003 -0.00010 -1.03118 D61 1.06150 0.00000 -0.00008 -0.00001 -0.00009 1.06141 D62 -1.73774 0.00000 -0.00031 -0.00028 -0.00060 -1.73834 D63 2.43389 0.00001 -0.00036 -0.00008 -0.00044 2.43345 D64 0.37487 -0.00001 -0.00044 -0.00027 -0.00071 0.37416 D65 1.73774 0.00000 0.00031 0.00028 0.00060 1.73834 D66 -2.43389 -0.00001 0.00036 0.00008 0.00044 -2.43345 D67 -0.37487 0.00001 0.00044 0.00027 0.00071 -0.37416 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 2.12051 0.00000 -0.00004 0.00000 -0.00003 2.12047 D70 -2.13731 0.00000 -0.00004 0.00010 0.00007 -2.13724 D71 -2.12051 0.00000 0.00004 0.00000 0.00003 -2.12047 D72 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D73 2.02537 0.00000 0.00000 0.00010 0.00010 2.02547 D74 2.13731 0.00000 0.00004 -0.00010 -0.00007 2.13724 D75 -2.02537 0.00000 0.00000 -0.00010 -0.00010 -2.02547 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 1.86415 0.00001 0.00032 0.00014 0.00046 1.86460 D78 -0.22452 0.00000 0.00026 0.00016 0.00042 -0.22410 D79 -2.30603 0.00001 0.00030 0.00010 0.00041 -2.30562 D80 -1.86415 -0.00001 -0.00031 -0.00014 -0.00046 -1.86460 D81 0.22452 0.00000 -0.00026 -0.00016 -0.00042 0.22410 D82 2.30603 -0.00001 -0.00030 -0.00010 -0.00041 2.30562 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001229 0.001800 YES RMS Displacement 0.000149 0.001200 YES Predicted change in Energy=-5.013019D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5573 -DE/DX = 0.0 ! ! R2 R(1,6) 1.556 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0974 -DE/DX = 0.0 ! ! R4 R(1,22) 1.0941 -DE/DX = 0.0 ! ! R5 R(2,3) 1.511 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0939 -DE/DX = 0.0 ! ! R7 R(2,15) 1.5493 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3387 -DE/DX = 0.0 ! ! R9 R(3,9) 1.0866 -DE/DX = 0.0 ! ! R10 R(4,5) 1.511 -DE/DX = 0.0 ! ! R11 R(4,10) 1.0866 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5573 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0939 -DE/DX = 0.0 ! ! R14 R(5,14) 1.5493 -DE/DX = 0.0 ! ! R15 R(6,12) 1.0974 -DE/DX = 0.0 ! ! R16 R(6,23) 1.0941 -DE/DX = 0.0 ! ! R17 R(13,16) 1.0997 -DE/DX = 0.0 ! ! R18 R(13,19) 1.0968 -DE/DX = 0.0 ! ! R19 R(13,20) 1.4135 -DE/DX = 0.0 ! ! R20 R(13,21) 1.4135 -DE/DX = 0.0 ! ! R21 R(14,15) 1.5538 -DE/DX = -0.0001 ! ! R22 R(14,17) 1.0971 -DE/DX = 0.0 ! ! R23 R(14,20) 1.425 -DE/DX = 0.0001 ! ! R24 R(15,18) 1.0971 -DE/DX = 0.0 ! ! R25 R(15,21) 1.425 -DE/DX = 0.0001 ! ! A1 A(2,1,6) 109.3728 -DE/DX = 0.0 ! ! A2 A(2,1,7) 109.5384 -DE/DX = 0.0 ! ! A3 A(2,1,22) 109.2239 -DE/DX = 0.0 ! ! A4 A(6,1,7) 110.8463 -DE/DX = 0.0 ! ! A5 A(6,1,22) 110.98 -DE/DX = 0.0 ! ! A6 A(7,1,22) 106.8328 -DE/DX = 0.0 ! ! A7 A(1,2,3) 108.2596 -DE/DX = 0.0 ! ! A8 A(1,2,8) 111.069 -DE/DX = 0.0 ! ! A9 A(1,2,15) 106.0766 -DE/DX = 0.0 ! ! A10 A(3,2,8) 112.5825 -DE/DX = 0.0 ! ! A11 A(3,2,15) 108.8346 -DE/DX = 0.0 ! ! A12 A(8,2,15) 109.7826 -DE/DX = 0.0 ! ! A13 A(2,3,4) 114.4405 -DE/DX = 0.0 ! ! A14 A(2,3,9) 121.5123 -DE/DX = 0.0 ! ! A15 A(4,3,9) 124.0472 -DE/DX = 0.0 ! ! A16 A(3,4,5) 114.4405 -DE/DX = 0.0 ! ! A17 A(3,4,10) 124.0472 -DE/DX = 0.0 ! ! A18 A(5,4,10) 121.5123 -DE/DX = 0.0 ! ! A19 A(4,5,6) 108.2596 -DE/DX = 0.0 ! ! A20 A(4,5,11) 112.5825 -DE/DX = 0.0 ! ! A21 A(4,5,14) 108.8346 -DE/DX = 0.0 ! ! A22 A(6,5,11) 111.069 -DE/DX = 0.0 ! ! A23 A(6,5,14) 106.0766 -DE/DX = 0.0 ! ! A24 A(11,5,14) 109.7826 -DE/DX = 0.0 ! ! A25 A(1,6,5) 109.3728 -DE/DX = 0.0 ! ! A26 A(1,6,12) 110.8463 -DE/DX = 0.0 ! ! A27 A(1,6,23) 110.98 -DE/DX = 0.0 ! ! A28 A(5,6,12) 109.5384 -DE/DX = 0.0 ! ! A29 A(5,6,23) 109.2239 -DE/DX = 0.0 ! ! A30 A(12,6,23) 106.8328 -DE/DX = 0.0 ! ! A31 A(16,13,19) 110.0784 -DE/DX = 0.0 ! ! A32 A(16,13,20) 110.5276 -DE/DX = 0.0 ! ! A33 A(16,13,21) 110.5276 -DE/DX = 0.0 ! ! A34 A(19,13,20) 108.8076 -DE/DX = 0.0 ! ! A35 A(19,13,21) 108.8076 -DE/DX = 0.0 ! ! A36 A(20,13,21) 108.0348 -DE/DX = 0.0 ! ! A37 A(5,14,15) 109.5188 -DE/DX = 0.0 ! ! A38 A(5,14,17) 109.3555 -DE/DX = 0.0 ! ! A39 A(5,14,20) 113.7507 -DE/DX = 0.0 ! ! A40 A(15,14,17) 111.9965 -DE/DX = 0.0 ! ! A41 A(15,14,20) 104.9214 -DE/DX = 0.0 ! ! A42 A(17,14,20) 107.2743 -DE/DX = 0.0 ! ! A43 A(2,15,14) 109.5188 -DE/DX = 0.0 ! ! A44 A(2,15,18) 109.3555 -DE/DX = 0.0 ! ! A45 A(2,15,21) 113.7507 -DE/DX = 0.0 ! ! A46 A(14,15,18) 111.9965 -DE/DX = 0.0 ! ! A47 A(14,15,21) 104.9214 -DE/DX = 0.0 ! ! A48 A(18,15,21) 107.2743 -DE/DX = 0.0 ! ! A49 A(13,20,14) 108.7574 -DE/DX = 0.0 ! ! A50 A(13,21,15) 108.7574 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 54.7007 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 178.7878 -DE/DX = 0.0 ! ! D3 D(6,1,2,15) -61.971 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) 176.3723 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) -59.5406 -DE/DX = 0.0 ! ! D6 D(7,1,2,15) 59.7005 -DE/DX = 0.0 ! ! D7 D(22,1,2,3) -66.9376 -DE/DX = 0.0 ! ! D8 D(22,1,2,8) 57.1495 -DE/DX = 0.0 ! ! D9 D(22,1,2,15) 176.3907 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D11 D(2,1,6,12) 120.8797 -DE/DX = 0.0 ! ! D12 D(2,1,6,23) -120.573 -DE/DX = 0.0 ! ! D13 D(7,1,6,5) -120.8797 -DE/DX = 0.0 ! ! D14 D(7,1,6,12) 0.0 -DE/DX = 0.0 ! ! D15 D(7,1,6,23) 118.5473 -DE/DX = 0.0 ! ! D16 D(22,1,6,5) 120.5731 -DE/DX = 0.0 ! ! D17 D(22,1,6,12) -118.5473 -DE/DX = 0.0 ! ! D18 D(22,1,6,23) 0.0 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) -57.749 -DE/DX = 0.0 ! ! D20 D(1,2,3,9) 122.2998 -DE/DX = 0.0 ! ! D21 D(8,2,3,4) 179.0752 -DE/DX = 0.0 ! ! D22 D(8,2,3,9) -0.8761 -DE/DX = 0.0 ! ! D23 D(15,2,3,4) 57.1264 -DE/DX = 0.0 ! ! D24 D(15,2,3,9) -122.8248 -DE/DX = 0.0 ! ! D25 D(1,2,15,14) 62.068 -DE/DX = 0.0 ! ! D26 D(1,2,15,18) -61.0058 -DE/DX = 0.0 ! ! D27 D(1,2,15,21) 179.098 -DE/DX = 0.0 ! ! D28 D(3,2,15,14) -54.2164 -DE/DX = 0.0 ! ! D29 D(3,2,15,18) -177.2902 -DE/DX = 0.0 ! ! D30 D(3,2,15,21) 62.8136 -DE/DX = 0.0 ! ! D31 D(8,2,15,14) -177.8495 -DE/DX = 0.0 ! ! D32 D(8,2,15,18) 59.0767 -DE/DX = 0.0 ! ! D33 D(8,2,15,21) -60.8196 -DE/DX = 0.0 ! ! D34 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D35 D(2,3,4,10) -179.9499 -DE/DX = 0.0 ! ! D36 D(9,3,4,5) 179.9499 -DE/DX = 0.0 ! ! D37 D(9,3,4,10) 0.0 -DE/DX = 0.0 ! ! D38 D(3,4,5,6) 57.749 -DE/DX = 0.0 ! ! D39 D(3,4,5,11) -179.0752 -DE/DX = 0.0 ! ! D40 D(3,4,5,14) -57.1264 -DE/DX = 0.0 ! ! D41 D(10,4,5,6) -122.2998 -DE/DX = 0.0 ! ! D42 D(10,4,5,11) 0.8761 -DE/DX = 0.0 ! ! D43 D(10,4,5,14) 122.8248 -DE/DX = 0.0 ! ! D44 D(4,5,6,1) -54.7007 -DE/DX = 0.0 ! ! D45 D(4,5,6,12) -176.3723 -DE/DX = 0.0 ! ! D46 D(4,5,6,23) 66.9376 -DE/DX = 0.0 ! ! D47 D(11,5,6,1) -178.7878 -DE/DX = 0.0 ! ! D48 D(11,5,6,12) 59.5406 -DE/DX = 0.0 ! ! D49 D(11,5,6,23) -57.1495 -DE/DX = 0.0 ! ! D50 D(14,5,6,1) 61.971 -DE/DX = 0.0 ! ! D51 D(14,5,6,12) -59.7006 -DE/DX = 0.0 ! ! D52 D(14,5,6,23) -176.3907 -DE/DX = 0.0 ! ! D53 D(4,5,14,15) 54.2163 -DE/DX = 0.0 ! ! D54 D(4,5,14,17) 177.2901 -DE/DX = 0.0 ! ! D55 D(4,5,14,20) -62.8136 -DE/DX = 0.0 ! ! D56 D(6,5,14,15) -62.0681 -DE/DX = 0.0 ! ! D57 D(6,5,14,17) 61.0057 -DE/DX = 0.0 ! ! D58 D(6,5,14,20) -179.098 -DE/DX = 0.0 ! ! D59 D(11,5,14,15) 177.8495 -DE/DX = 0.0 ! ! D60 D(11,5,14,17) -59.0767 -DE/DX = 0.0 ! ! D61 D(11,5,14,20) 60.8196 -DE/DX = 0.0 ! ! D62 D(16,13,20,14) -99.5652 -DE/DX = 0.0 ! ! D63 D(19,13,20,14) 139.4519 -DE/DX = 0.0 ! ! D64 D(21,13,20,14) 21.4786 -DE/DX = 0.0 ! ! D65 D(16,13,21,15) 99.5652 -DE/DX = 0.0 ! ! D66 D(19,13,21,15) -139.4519 -DE/DX = 0.0 ! ! D67 D(20,13,21,15) -21.4785 -DE/DX = 0.0 ! ! D68 D(5,14,15,2) 0.0 -DE/DX = 0.0 ! ! D69 D(5,14,15,18) 121.4961 -DE/DX = 0.0 ! ! D70 D(5,14,15,21) -122.4587 -DE/DX = 0.0 ! ! D71 D(17,14,15,2) -121.4961 -DE/DX = 0.0 ! ! D72 D(17,14,15,18) 0.0 -DE/DX = 0.0 ! ! D73 D(17,14,15,21) 116.0452 -DE/DX = 0.0 ! ! D74 D(20,14,15,2) 122.4587 -DE/DX = 0.0 ! ! D75 D(20,14,15,18) -116.0452 -DE/DX = 0.0 ! ! D76 D(20,14,15,21) 0.0 -DE/DX = 0.0 ! ! D77 D(5,14,20,13) 106.8077 -DE/DX = 0.0 ! ! D78 D(15,14,20,13) -12.864 -DE/DX = 0.0 ! ! D79 D(17,14,20,13) -132.1256 -DE/DX = 0.0 ! ! D80 D(2,15,21,13) -106.8077 -DE/DX = 0.0 ! ! D81 D(14,15,21,13) 12.8639 -DE/DX = 0.0 ! ! D82 D(18,15,21,13) 132.1256 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.039189 -0.777987 -0.556943 2 6 0 -0.733104 -1.294556 0.115653 3 6 0 -0.627674 -0.669379 1.487230 4 6 0 -0.627673 0.669369 1.487235 5 6 0 -0.733103 1.294556 0.115662 6 6 0 -2.039188 0.777993 -0.556937 7 1 0 -2.104167 -1.168523 -1.580492 8 1 0 -0.714135 -2.387804 0.149708 9 1 0 -0.557882 -1.277772 2.384891 10 1 0 -0.557881 1.277755 2.384901 11 1 0 -0.714133 2.387804 0.149725 12 1 0 -2.104166 1.168537 -1.580484 13 6 0 2.343581 -0.000002 0.276484 14 6 0 0.434687 0.776907 -0.761089 15 6 0 0.434687 -0.776901 -0.761094 16 1 0 2.247217 -0.000006 1.371998 17 1 0 0.338921 1.187813 -1.773767 18 1 0 0.338920 -1.187800 -1.773776 19 1 0 3.402712 -0.000001 -0.008329 20 8 0 1.723202 1.143825 -0.275663 21 8 0 1.723201 -1.143824 -0.275671 22 1 0 -2.903854 -1.169735 -0.012863 23 1 0 -2.903853 1.169739 -0.012854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.557269 0.000000 3 C 2.486527 1.511021 0.000000 4 C 2.875045 2.397781 1.338749 0.000000 5 C 2.540412 2.589111 2.397781 1.511021 0.000000 6 C 1.555980 2.540412 2.875045 2.486527 1.557269 7 H 1.097449 2.184630 3.440945 3.868958 3.289911 8 H 2.201508 1.093943 2.179317 3.338078 3.682566 9 H 3.331433 2.276055 1.086650 2.145231 3.434672 10 H 3.882627 3.434672 2.145231 1.086650 2.276055 11 H 3.503910 3.682566 3.338078 2.179317 1.093943 12 H 2.200185 3.289911 3.868958 3.440945 2.184630 13 C 4.528635 3.341815 3.277549 3.277549 3.341815 14 C 2.929067 2.534436 2.876681 2.489003 1.549318 15 C 2.482285 1.549318 2.489003 2.876681 2.534436 16 H 4.764383 3.483759 2.954037 2.954037 3.483758 17 H 3.316691 3.298681 3.875251 3.440527 2.174988 18 H 2.702597 2.174988 3.440526 3.875251 3.298682 19 H 5.524539 4.335461 4.350721 4.350721 4.335461 20 O 4.234155 3.483140 3.452842 2.976497 2.491844 21 O 3.790584 2.491844 2.976496 3.452842 3.483140 22 H 1.094137 2.178130 2.771576 3.288404 3.286550 23 H 2.199388 3.286550 3.288404 2.771576 2.178130 6 7 8 9 10 6 C 0.000000 7 H 2.200184 0.000000 8 H 3.503910 2.532278 0.000000 9 H 3.882627 4.257605 2.500526 0.000000 10 H 3.331433 4.909136 4.296141 2.555527 0.000000 11 H 2.201508 4.192053 4.775608 4.296141 2.500526 12 H 1.097449 2.337060 4.192053 4.909136 4.257605 13 C 4.528635 4.959463 3.881662 3.807436 3.807435 14 C 2.482285 3.301803 3.487798 3.886398 3.336659 15 C 2.929067 2.696398 2.178155 3.336659 3.886398 16 H 4.764383 5.386759 3.995645 3.244568 3.244567 17 H 2.702597 3.399758 4.194487 4.917093 4.255216 18 H 3.316691 2.450797 2.499745 4.255216 4.917093 19 H 5.524539 5.844901 4.761828 4.800678 4.800678 20 O 3.790584 4.658142 4.312071 4.259816 3.507118 21 O 4.234155 4.043750 2.769303 3.507118 4.259815 22 H 2.199388 1.759819 2.510974 3.356260 4.152478 23 H 1.094137 2.926509 4.180598 4.152477 3.356260 11 12 13 14 15 11 H 0.000000 12 H 2.532278 0.000000 13 C 3.881662 4.959463 0.000000 14 C 2.178155 2.696398 2.307384 0.000000 15 C 3.487798 3.301803 2.307384 1.553808 0.000000 16 H 3.995644 5.386759 1.099744 2.904981 2.904981 17 H 2.499745 2.450797 3.103723 1.097056 2.212415 18 H 4.194487 3.399759 3.103723 2.212415 1.097056 19 H 4.761828 5.844901 1.096758 3.159020 3.159020 20 O 2.769303 4.043750 1.413533 1.424969 2.363282 21 O 4.312071 4.658143 1.413533 2.363282 1.424969 22 H 4.180598 2.926509 5.384011 3.936383 3.443838 23 H 2.510974 1.759819 5.384011 3.443838 3.936384 16 17 18 19 20 16 H 0.000000 17 H 3.866309 0.000000 18 H 3.866309 2.375614 0.000000 19 H 1.800132 3.730214 3.730213 0.000000 20 O 2.073096 2.040217 3.097911 2.049527 0.000000 21 O 2.073096 3.097911 2.040217 2.049527 2.287649 22 H 5.460736 4.378859 3.690084 6.414131 5.179891 23 H 5.460736 3.690084 4.378859 6.414131 4.634585 21 22 23 21 O 0.000000 22 H 4.634585 0.000000 23 H 5.179891 2.339474 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.034367 -0.777990 -0.570710 2 6 0 -0.731374 -1.294556 0.107858 3 6 0 -0.632222 -0.669375 1.479901 4 6 0 -0.632222 0.669374 1.479901 5 6 0 -0.731374 1.294556 0.107858 6 6 0 -2.034367 0.777990 -0.570710 7 1 0 -2.094660 -1.168530 -1.594545 8 1 0 -0.712561 -2.387804 0.142003 9 1 0 -0.566539 -1.277764 2.377874 10 1 0 -0.566539 1.277763 2.377875 11 1 0 -0.712560 2.387804 0.142004 12 1 0 -2.094660 1.168530 -1.594545 13 6 0 2.344542 0.000000 0.282764 14 6 0 0.440417 0.776904 -0.763537 15 6 0 0.440417 -0.776904 -0.763538 16 1 0 2.243165 0.000000 1.377825 17 1 0 0.349286 1.187807 -1.776645 18 1 0 0.349286 -1.187807 -1.776645 19 1 0 3.404966 0.000000 0.002801 20 8 0 1.726696 1.143825 -0.272221 21 8 0 1.726696 -1.143825 -0.272221 22 1 0 -2.901513 -1.169737 -0.030592 23 1 0 -2.901513 1.169737 -0.030591 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0406858 1.1622976 1.0592412 ********************************************************************** 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 -- -19.14800 -19.14800 -10.27034 -10.23773 -10.23754 Alpha occ. eigenvalues -- -10.19232 -10.19229 -10.18888 -10.18870 -10.18219 Alpha occ. eigenvalues -- -10.18134 -1.07900 -0.98864 -0.86326 -0.75195 Alpha occ. eigenvalues -- -0.75089 -0.74210 -0.63941 -0.61384 -0.59422 Alpha occ. eigenvalues -- -0.59284 -0.52868 -0.49918 -0.49711 -0.48278 Alpha occ. eigenvalues -- -0.46344 -0.43817 -0.42541 -0.41012 -0.40008 Alpha occ. eigenvalues -- -0.39243 -0.38053 -0.37714 -0.34871 -0.34494 Alpha occ. eigenvalues -- -0.32557 -0.30906 -0.30232 -0.26194 -0.25765 Alpha occ. eigenvalues -- -0.23218 Alpha virt. eigenvalues -- 0.01747 0.07617 0.09739 0.11676 0.12680 Alpha virt. eigenvalues -- 0.13942 0.14529 0.14550 0.16194 0.16358 Alpha virt. eigenvalues -- 0.16520 0.18413 0.18544 0.19513 0.20679 Alpha virt. eigenvalues -- 0.21161 0.22474 0.22840 0.23841 0.23983 Alpha virt. eigenvalues -- 0.25682 0.28436 0.31690 0.34493 0.41231 Alpha virt. eigenvalues -- 0.41458 0.48269 0.50701 0.52716 0.53560 Alpha virt. eigenvalues -- 0.54080 0.55994 0.56469 0.58144 0.59631 Alpha virt. eigenvalues -- 0.60763 0.61680 0.63709 0.63901 0.65524 Alpha virt. eigenvalues -- 0.68625 0.68655 0.70834 0.73029 0.75259 Alpha virt. eigenvalues -- 0.79419 0.80298 0.81774 0.82567 0.83885 Alpha virt. eigenvalues -- 0.84188 0.85425 0.85602 0.85728 0.87661 Alpha virt. eigenvalues -- 0.88861 0.88950 0.89936 0.91902 0.93155 Alpha virt. eigenvalues -- 0.94839 0.96236 0.96405 0.97722 1.00864 Alpha virt. eigenvalues -- 1.07007 1.10732 1.10840 1.14720 1.17860 Alpha virt. eigenvalues -- 1.19558 1.21593 1.27200 1.28479 1.30088 Alpha virt. eigenvalues -- 1.38528 1.39304 1.47962 1.49597 1.50325 Alpha virt. eigenvalues -- 1.56647 1.61879 1.63617 1.68134 1.70706 Alpha virt. eigenvalues -- 1.70786 1.71253 1.74657 1.74988 1.76173 Alpha virt. eigenvalues -- 1.79894 1.83462 1.85149 1.86530 1.87803 Alpha virt. eigenvalues -- 1.92831 1.95743 1.95929 1.99932 2.01307 Alpha virt. eigenvalues -- 2.02660 2.04321 2.04577 2.05992 2.11050 Alpha virt. eigenvalues -- 2.11796 2.13719 2.21859 2.22234 2.24537 Alpha virt. eigenvalues -- 2.25094 2.28207 2.28517 2.31064 2.36417 Alpha virt. eigenvalues -- 2.41737 2.42058 2.44679 2.45428 2.48378 Alpha virt. eigenvalues -- 2.49438 2.54686 2.58989 2.63036 2.66728 Alpha virt. eigenvalues -- 2.67462 2.69678 2.69986 2.70300 2.74316 Alpha virt. eigenvalues -- 2.81970 2.84354 2.87859 2.88833 2.93729 Alpha virt. eigenvalues -- 2.97039 3.14581 4.02867 4.18226 4.20414 Alpha virt. eigenvalues -- 4.27530 4.29375 4.41847 4.42206 4.56475 Alpha virt. eigenvalues -- 4.57010 4.72382 4.98117 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.111681 0.327552 -0.029883 -0.030771 -0.043913 0.351543 2 C 0.327552 5.082385 0.360505 -0.045469 0.008008 -0.043913 3 C -0.029883 0.360505 4.941697 0.664726 -0.045469 -0.030771 4 C -0.030771 -0.045469 0.664726 4.941697 0.360505 -0.029883 5 C -0.043913 0.008008 -0.045469 0.360505 5.082385 0.327552 6 C 0.351543 -0.043913 -0.030771 -0.029883 0.327552 5.111681 7 H 0.360620 -0.036319 0.005205 0.000968 0.001133 -0.032473 8 H -0.036562 0.369219 -0.036686 0.006232 0.000148 0.005288 9 H 0.003026 -0.042708 0.367828 -0.047095 0.005446 -0.000116 10 H -0.000116 0.005446 -0.047095 0.367828 -0.042708 0.003026 11 H 0.005288 0.000148 0.006232 -0.036686 0.369219 -0.036562 12 H -0.032473 0.001133 0.000968 0.005205 -0.036319 0.360620 13 C -0.000047 0.000408 0.001171 0.001171 0.000408 -0.000047 14 C -0.016249 -0.048107 -0.028431 -0.026687 0.343218 -0.033795 15 C -0.033795 0.343218 -0.026687 -0.028431 -0.048107 -0.016249 16 H -0.000086 0.002649 0.001422 0.001422 0.002649 -0.000086 17 H 0.000491 0.002838 0.000872 0.005960 -0.064674 0.000160 18 H 0.000160 -0.064674 0.005960 0.000872 0.002838 0.000491 19 H 0.000014 -0.000444 0.000368 0.000368 -0.000444 0.000014 20 O 0.000215 0.000024 -0.000935 0.005344 -0.049861 0.002811 21 O 0.002811 -0.049861 0.005344 -0.000935 0.000024 0.000215 22 H 0.367222 -0.025572 -0.004543 0.002201 0.001518 -0.030269 23 H -0.030269 0.001518 0.002201 -0.004543 -0.025572 0.367222 7 8 9 10 11 12 1 C 0.360620 -0.036562 0.003026 -0.000116 0.005288 -0.032473 2 C -0.036319 0.369219 -0.042708 0.005446 0.000148 0.001133 3 C 0.005205 -0.036686 0.367828 -0.047095 0.006232 0.000968 4 C 0.000968 0.006232 -0.047095 0.367828 -0.036686 0.005205 5 C 0.001133 0.000148 0.005446 -0.042708 0.369219 -0.036319 6 C -0.032473 0.005288 -0.000116 0.003026 -0.036562 0.360620 7 H 0.605967 -0.001858 -0.000170 0.000018 -0.000157 -0.008683 8 H -0.001858 0.606830 -0.005661 -0.000137 0.000001 -0.000157 9 H -0.000170 -0.005661 0.592201 -0.006758 -0.000137 0.000018 10 H 0.000018 -0.000137 -0.006758 0.592201 -0.005661 -0.000170 11 H -0.000157 0.000001 -0.000137 -0.005661 0.606830 -0.001858 12 H -0.008683 -0.000157 0.000018 -0.000170 -0.001858 0.605967 13 C -0.000008 -0.000365 -0.000082 -0.000082 -0.000365 -0.000008 14 C 0.001435 0.005480 0.000063 0.002309 -0.037270 -0.005205 15 C -0.005205 -0.037270 0.002309 0.000063 0.005480 0.001435 16 H -0.000003 0.000090 0.000313 0.000313 0.000090 -0.000003 17 H -0.000441 -0.000193 0.000019 -0.000173 -0.003932 0.006535 18 H 0.006535 -0.003932 -0.000173 0.000019 -0.000193 -0.000441 19 H 0.000000 -0.000004 -0.000003 -0.000003 -0.000004 0.000000 20 O 0.000001 -0.000065 -0.000027 0.000132 0.000432 0.000069 21 O 0.000069 0.000432 0.000132 -0.000027 -0.000065 0.000001 22 H -0.036783 -0.002562 0.000506 -0.000009 -0.000133 0.004279 23 H 0.004279 -0.000133 -0.000009 0.000506 -0.002562 -0.036783 13 14 15 16 17 18 1 C -0.000047 -0.016249 -0.033795 -0.000086 0.000491 0.000160 2 C 0.000408 -0.048107 0.343218 0.002649 0.002838 -0.064674 3 C 0.001171 -0.028431 -0.026687 0.001422 0.000872 0.005960 4 C 0.001171 -0.026687 -0.028431 0.001422 0.005960 0.000872 5 C 0.000408 0.343218 -0.048107 0.002649 -0.064674 0.002838 6 C -0.000047 -0.033795 -0.016249 -0.000086 0.000160 0.000491 7 H -0.000008 0.001435 -0.005205 -0.000003 -0.000441 0.006535 8 H -0.000365 0.005480 -0.037270 0.000090 -0.000193 -0.003932 9 H -0.000082 0.000063 0.002309 0.000313 0.000019 -0.000173 10 H -0.000082 0.002309 0.000063 0.000313 -0.000173 0.000019 11 H -0.000365 -0.037270 0.005480 0.000090 -0.003932 -0.000193 12 H -0.000008 -0.005205 0.001435 -0.000003 0.006535 -0.000441 13 C 4.639607 -0.059602 -0.059602 0.358832 0.006309 0.006309 14 C -0.059602 4.892630 0.331143 0.001235 0.365726 -0.034798 15 C -0.059602 0.331143 4.892630 0.001235 -0.034798 0.365726 16 H 0.358832 0.001235 0.001235 0.673620 -0.000527 -0.000527 17 H 0.006309 0.365726 -0.034798 -0.000527 0.627299 -0.005568 18 H 0.006309 -0.034798 0.365726 -0.000527 -0.005568 0.627299 19 H 0.364983 0.003253 0.003252 -0.069857 0.000260 0.000260 20 O 0.264797 0.246287 -0.036361 -0.049626 -0.041649 0.002296 21 O 0.264797 -0.036361 0.246287 -0.049626 0.002296 -0.041649 22 H 0.000002 0.000220 0.003783 0.000001 0.000020 -0.000230 23 H 0.000002 0.003783 0.000220 0.000001 -0.000230 0.000020 19 20 21 22 23 1 C 0.000014 0.000215 0.002811 0.367222 -0.030269 2 C -0.000444 0.000024 -0.049861 -0.025572 0.001518 3 C 0.000368 -0.000935 0.005344 -0.004543 0.002201 4 C 0.000368 0.005344 -0.000935 0.002201 -0.004543 5 C -0.000444 -0.049861 0.000024 0.001518 -0.025572 6 C 0.000014 0.002811 0.000215 -0.030269 0.367222 7 H 0.000000 0.000001 0.000069 -0.036783 0.004279 8 H -0.000004 -0.000065 0.000432 -0.002562 -0.000133 9 H -0.000003 -0.000027 0.000132 0.000506 -0.000009 10 H -0.000003 0.000132 -0.000027 -0.000009 0.000506 11 H -0.000004 0.000432 -0.000065 -0.000133 -0.002562 12 H 0.000000 0.000069 0.000001 0.004279 -0.036783 13 C 0.364983 0.264797 0.264797 0.000002 0.000002 14 C 0.003253 0.246287 -0.036361 0.000220 0.003783 15 C 0.003252 -0.036361 0.246287 0.003783 0.000220 16 H -0.069857 -0.049626 -0.049626 0.000001 0.000001 17 H 0.000260 -0.041649 0.002296 0.000020 -0.000230 18 H 0.000260 0.002296 -0.041649 -0.000230 0.000020 19 H 0.627349 -0.034084 -0.034084 0.000000 0.000000 20 O -0.034084 8.247638 -0.048662 0.000001 -0.000061 21 O -0.034084 -0.048662 8.247638 -0.000061 0.000001 22 H 0.000000 0.000001 -0.000061 0.583397 -0.009863 23 H 0.000000 -0.000061 0.000001 -0.009863 0.583397 Mulliken charges: 1 1 C -0.276459 2 C -0.147984 3 C -0.113998 4 C -0.113998 5 C -0.147984 6 C -0.276459 7 H 0.135870 8 H 0.131865 9 H 0.131078 10 H 0.131078 11 H 0.131865 12 H 0.135870 13 C 0.211411 14 C 0.129724 15 C 0.129724 16 H 0.126467 17 H 0.133402 18 H 0.133402 19 H 0.138807 20 O -0.508716 21 O -0.508716 22 H 0.146875 23 H 0.146875 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006286 2 C -0.016118 3 C 0.017080 4 C 0.017080 5 C -0.016118 6 C 0.006286 13 C 0.476684 14 C 0.263126 15 C 0.263126 20 O -0.508716 21 O -0.508716 Electronic spatial extent (au): = 1343.1035 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.6754 Y= 0.0000 Z= 0.0882 Tot= 1.6778 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8811 YY= -66.7229 ZZ= -62.1816 XY= 0.0000 XZ= 1.9488 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9526 YY= -1.7944 ZZ= 2.7469 XY= 0.0000 XZ= 1.9488 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 21.3697 YYY= 0.0000 ZZZ= -1.2828 XYY= -6.8158 XXY= 0.0000 XXZ= 3.2843 XZZ= 5.0456 YZZ= 0.0000 YYZ= 1.6155 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -894.7016 YYYY= -445.6100 ZZZZ= -349.6687 XXXY= 0.0000 XXXZ= 5.4142 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -2.3192 ZZZY= 0.0000 XXYY= -250.0531 XXZZ= -222.8157 YYZZ= -128.5712 XXYZ= 0.0000 YYXZ= -0.8283 ZZXY= 0.0000 N-N= 6.749066147158D+02 E-N=-2.515053758659D+03 KE= 4.960199764013D+02 1|1| IMPERIAL COLLEGE-CHWS-281|FOpt|RB3LYP|6-31G(d)|C9H12O2|TW2115|14- Nov-2017|0||# opt freq b3lyp/6-31g(d) geom=connectivity integral=grid= ultrafine||Title Card Required||0,1|C,-2.0391890071,-0.7779866208,-0.5 569430551|C,-0.7331039032,-1.2945556372,0.1156528791|C,-0.627673714,-0 .6693793221,1.4872302323|C,-0.6276730386,0.6693694782,1.4872350619|C,- 0.7331026027,1.2945557986,0.1156622264|C,-2.0391882501,0.7779929476,-0 .5569373958|H,-2.1041674659,-1.1685230808,-1.5804924156|H,-0.714135108 4,-2.3878038711,0.1497081389|H,-0.5578823527,-1.2777717236,2.384891325 9|H,-0.5578810634,1.2777553263,2.3849005498|H,-0.7141327203,2.38780376 92,0.1497253646|H,-2.1041663984,1.1685369205,-1.5804839107|C,2.3435810 496,-0.0000018506,0.2764843148|C,0.4346873983,0.7769065067,-0.76108877 4|C,0.4346866856,-0.7769011844,-0.761094287|H,2.2472165552,-0.00000556 51,1.3719983496|H,0.3389209076,1.1878130865,-1.7737670803|H,0.33892000 72,-1.1878004768,-1.7737755348|H,3.4027124918,-0.0000013896,-0.0083290 559|O,1.7232021809,1.1438248978,-0.2756633718|O,1.7232010206,-1.143824 2175,-0.2756711797|H,-2.9038539252,-1.1697354451,-0.0128629789|H,-2.90 38527468,1.1697386507,-0.0128544037||Version=EM64W-G09RevD.01|State=1- A|HF=-500.5857096|RMSD=4.113e-009|RMSF=2.692e-005|Dipole=-0.6590064,0. 0000002,0.0376996|Quadrupole=-0.6948915,-1.3340622,2.0289537,-0.000005 4,1.4613808,-0.0000121|PG=C01 [X(C9H12O2)]||@ TELEVISION IS CALLED A MEDIUM BECAUSE IT ISN'T RARE, AND IT ISN'T WELL DONE. Job cpu time: 0 days 0 hours 11 minutes 40.0 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 14 19:01:43 2017. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 2\Endo\PM6\product IRC at BLY.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.0391890071,-0.7779866208,-0.5569430551 C,0,-0.7331039032,-1.2945556372,0.1156528791 C,0,-0.627673714,-0.6693793221,1.4872302323 C,0,-0.6276730386,0.6693694782,1.4872350619 C,0,-0.7331026027,1.2945557986,0.1156622264 C,0,-2.0391882501,0.7779929476,-0.5569373958 H,0,-2.1041674659,-1.1685230808,-1.5804924156 H,0,-0.7141351084,-2.3878038711,0.1497081389 H,0,-0.5578823527,-1.2777717236,2.3848913259 H,0,-0.5578810634,1.2777553263,2.3849005498 H,0,-0.7141327203,2.3878037692,0.1497253646 H,0,-2.1041663984,1.1685369205,-1.5804839107 C,0,2.3435810496,-0.0000018506,0.2764843148 C,0,0.4346873983,0.7769065067,-0.761088774 C,0,0.4346866856,-0.7769011844,-0.761094287 H,0,2.2472165552,-0.0000055651,1.3719983496 H,0,0.3389209076,1.1878130865,-1.7737670803 H,0,0.3389200072,-1.1878004768,-1.7737755348 H,0,3.4027124918,-0.0000013896,-0.0083290559 O,0,1.7232021809,1.1438248978,-0.2756633718 O,0,1.7232010206,-1.1438242175,-0.2756711797 H,0,-2.9038539252,-1.1697354451,-0.0128629789 H,0,-2.9038527468,1.1697386507,-0.0128544037 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5573 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.556 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0974 calculate D2E/DX2 analytically ! ! R4 R(1,22) 1.0941 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.511 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0939 calculate D2E/DX2 analytically ! ! R7 R(2,15) 1.5493 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.3387 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.0866 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.511 calculate D2E/DX2 analytically ! ! R11 R(4,10) 1.0866 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.5573 calculate D2E/DX2 analytically ! ! R13 R(5,11) 1.0939 calculate D2E/DX2 analytically ! ! R14 R(5,14) 1.5493 calculate D2E/DX2 analytically ! ! R15 R(6,12) 1.0974 calculate D2E/DX2 analytically ! ! R16 R(6,23) 1.0941 calculate D2E/DX2 analytically ! ! R17 R(13,16) 1.0997 calculate D2E/DX2 analytically ! ! R18 R(13,19) 1.0968 calculate D2E/DX2 analytically ! ! R19 R(13,20) 1.4135 calculate D2E/DX2 analytically ! ! R20 R(13,21) 1.4135 calculate D2E/DX2 analytically ! ! R21 R(14,15) 1.5538 calculate D2E/DX2 analytically ! ! R22 R(14,17) 1.0971 calculate D2E/DX2 analytically ! ! R23 R(14,20) 1.425 calculate D2E/DX2 analytically ! ! R24 R(15,18) 1.0971 calculate D2E/DX2 analytically ! ! R25 R(15,21) 1.425 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 109.3728 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 109.5384 calculate D2E/DX2 analytically ! ! A3 A(2,1,22) 109.2239 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 110.8463 calculate D2E/DX2 analytically ! ! A5 A(6,1,22) 110.98 calculate D2E/DX2 analytically ! ! A6 A(7,1,22) 106.8328 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 108.2596 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 111.069 calculate D2E/DX2 analytically ! ! A9 A(1,2,15) 106.0766 calculate D2E/DX2 analytically ! ! A10 A(3,2,8) 112.5825 calculate D2E/DX2 analytically ! ! A11 A(3,2,15) 108.8346 calculate D2E/DX2 analytically ! ! A12 A(8,2,15) 109.7826 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 114.4405 calculate D2E/DX2 analytically ! ! A14 A(2,3,9) 121.5123 calculate D2E/DX2 analytically ! ! A15 A(4,3,9) 124.0472 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 114.4405 calculate D2E/DX2 analytically ! ! A17 A(3,4,10) 124.0472 calculate D2E/DX2 analytically ! ! A18 A(5,4,10) 121.5123 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 108.2596 calculate D2E/DX2 analytically ! ! A20 A(4,5,11) 112.5825 calculate D2E/DX2 analytically ! ! A21 A(4,5,14) 108.8346 calculate D2E/DX2 analytically ! ! A22 A(6,5,11) 111.069 calculate D2E/DX2 analytically ! ! A23 A(6,5,14) 106.0766 calculate D2E/DX2 analytically ! ! A24 A(11,5,14) 109.7826 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 109.3728 calculate D2E/DX2 analytically ! ! A26 A(1,6,12) 110.8463 calculate D2E/DX2 analytically ! ! A27 A(1,6,23) 110.98 calculate D2E/DX2 analytically ! ! A28 A(5,6,12) 109.5384 calculate D2E/DX2 analytically ! ! A29 A(5,6,23) 109.2239 calculate D2E/DX2 analytically ! ! A30 A(12,6,23) 106.8328 calculate D2E/DX2 analytically ! ! A31 A(16,13,19) 110.0784 calculate D2E/DX2 analytically ! ! A32 A(16,13,20) 110.5276 calculate D2E/DX2 analytically ! ! A33 A(16,13,21) 110.5276 calculate D2E/DX2 analytically ! ! A34 A(19,13,20) 108.8076 calculate D2E/DX2 analytically ! ! A35 A(19,13,21) 108.8076 calculate D2E/DX2 analytically ! ! A36 A(20,13,21) 108.0348 calculate D2E/DX2 analytically ! ! A37 A(5,14,15) 109.5188 calculate D2E/DX2 analytically ! ! A38 A(5,14,17) 109.3555 calculate D2E/DX2 analytically ! ! A39 A(5,14,20) 113.7507 calculate D2E/DX2 analytically ! ! A40 A(15,14,17) 111.9965 calculate D2E/DX2 analytically ! ! A41 A(15,14,20) 104.9214 calculate D2E/DX2 analytically ! ! A42 A(17,14,20) 107.2743 calculate D2E/DX2 analytically ! ! A43 A(2,15,14) 109.5188 calculate D2E/DX2 analytically ! ! A44 A(2,15,18) 109.3555 calculate D2E/DX2 analytically ! ! A45 A(2,15,21) 113.7507 calculate D2E/DX2 analytically ! ! A46 A(14,15,18) 111.9965 calculate D2E/DX2 analytically ! ! A47 A(14,15,21) 104.9214 calculate D2E/DX2 analytically ! ! A48 A(18,15,21) 107.2743 calculate D2E/DX2 analytically ! ! A49 A(13,20,14) 108.7574 calculate D2E/DX2 analytically ! ! A50 A(13,21,15) 108.7574 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 54.7007 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 178.7878 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,15) -61.971 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) 176.3723 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,8) -59.5406 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,15) 59.7005 calculate D2E/DX2 analytically ! ! D7 D(22,1,2,3) -66.9376 calculate D2E/DX2 analytically ! ! D8 D(22,1,2,8) 57.1495 calculate D2E/DX2 analytically ! ! D9 D(22,1,2,15) 176.3907 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,5) 0.0 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,12) 120.8797 calculate D2E/DX2 analytically ! ! D12 D(2,1,6,23) -120.573 calculate D2E/DX2 analytically ! ! D13 D(7,1,6,5) -120.8797 calculate D2E/DX2 analytically ! ! D14 D(7,1,6,12) 0.0 calculate D2E/DX2 analytically ! ! D15 D(7,1,6,23) 118.5473 calculate D2E/DX2 analytically ! ! D16 D(22,1,6,5) 120.5731 calculate D2E/DX2 analytically ! ! D17 D(22,1,6,12) -118.5473 calculate D2E/DX2 analytically ! ! D18 D(22,1,6,23) 0.0 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) -57.749 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,9) 122.2998 calculate D2E/DX2 analytically ! ! D21 D(8,2,3,4) 179.0752 calculate D2E/DX2 analytically ! ! D22 D(8,2,3,9) -0.8761 calculate D2E/DX2 analytically ! ! D23 D(15,2,3,4) 57.1264 calculate D2E/DX2 analytically ! ! D24 D(15,2,3,9) -122.8248 calculate D2E/DX2 analytically ! ! D25 D(1,2,15,14) 62.068 calculate D2E/DX2 analytically ! ! D26 D(1,2,15,18) -61.0058 calculate D2E/DX2 analytically ! ! D27 D(1,2,15,21) 179.098 calculate D2E/DX2 analytically ! ! D28 D(3,2,15,14) -54.2164 calculate D2E/DX2 analytically ! ! D29 D(3,2,15,18) -177.2902 calculate D2E/DX2 analytically ! ! D30 D(3,2,15,21) 62.8136 calculate D2E/DX2 analytically ! ! D31 D(8,2,15,14) -177.8495 calculate D2E/DX2 analytically ! ! D32 D(8,2,15,18) 59.0767 calculate D2E/DX2 analytically ! ! D33 D(8,2,15,21) -60.8196 calculate D2E/DX2 analytically ! ! D34 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D35 D(2,3,4,10) -179.9499 calculate D2E/DX2 analytically ! ! D36 D(9,3,4,5) 179.9499 calculate D2E/DX2 analytically ! ! D37 D(9,3,4,10) 0.0 calculate D2E/DX2 analytically ! ! D38 D(3,4,5,6) 57.749 calculate D2E/DX2 analytically ! ! D39 D(3,4,5,11) -179.0752 calculate D2E/DX2 analytically ! ! D40 D(3,4,5,14) -57.1264 calculate D2E/DX2 analytically ! ! D41 D(10,4,5,6) -122.2998 calculate D2E/DX2 analytically ! ! D42 D(10,4,5,11) 0.8761 calculate D2E/DX2 analytically ! ! D43 D(10,4,5,14) 122.8248 calculate D2E/DX2 analytically ! ! D44 D(4,5,6,1) -54.7007 calculate D2E/DX2 analytically ! ! D45 D(4,5,6,12) -176.3723 calculate D2E/DX2 analytically ! ! D46 D(4,5,6,23) 66.9376 calculate D2E/DX2 analytically ! ! D47 D(11,5,6,1) -178.7878 calculate D2E/DX2 analytically ! ! D48 D(11,5,6,12) 59.5406 calculate D2E/DX2 analytically ! ! D49 D(11,5,6,23) -57.1495 calculate D2E/DX2 analytically ! ! D50 D(14,5,6,1) 61.971 calculate D2E/DX2 analytically ! ! D51 D(14,5,6,12) -59.7006 calculate D2E/DX2 analytically ! ! D52 D(14,5,6,23) -176.3907 calculate D2E/DX2 analytically ! ! D53 D(4,5,14,15) 54.2163 calculate D2E/DX2 analytically ! ! D54 D(4,5,14,17) 177.2901 calculate D2E/DX2 analytically ! ! D55 D(4,5,14,20) -62.8136 calculate D2E/DX2 analytically ! ! D56 D(6,5,14,15) -62.0681 calculate D2E/DX2 analytically ! ! D57 D(6,5,14,17) 61.0057 calculate D2E/DX2 analytically ! ! D58 D(6,5,14,20) -179.098 calculate D2E/DX2 analytically ! ! D59 D(11,5,14,15) 177.8495 calculate D2E/DX2 analytically ! ! D60 D(11,5,14,17) -59.0767 calculate D2E/DX2 analytically ! ! D61 D(11,5,14,20) 60.8196 calculate D2E/DX2 analytically ! ! D62 D(16,13,20,14) -99.5652 calculate D2E/DX2 analytically ! ! D63 D(19,13,20,14) 139.4519 calculate D2E/DX2 analytically ! ! D64 D(21,13,20,14) 21.4786 calculate D2E/DX2 analytically ! ! D65 D(16,13,21,15) 99.5652 calculate D2E/DX2 analytically ! ! D66 D(19,13,21,15) -139.4519 calculate D2E/DX2 analytically ! ! D67 D(20,13,21,15) -21.4785 calculate D2E/DX2 analytically ! ! D68 D(5,14,15,2) 0.0 calculate D2E/DX2 analytically ! ! D69 D(5,14,15,18) 121.4961 calculate D2E/DX2 analytically ! ! D70 D(5,14,15,21) -122.4587 calculate D2E/DX2 analytically ! ! D71 D(17,14,15,2) -121.4961 calculate D2E/DX2 analytically ! ! D72 D(17,14,15,18) 0.0 calculate D2E/DX2 analytically ! ! D73 D(17,14,15,21) 116.0452 calculate D2E/DX2 analytically ! ! D74 D(20,14,15,2) 122.4587 calculate D2E/DX2 analytically ! ! D75 D(20,14,15,18) -116.0452 calculate D2E/DX2 analytically ! ! D76 D(20,14,15,21) 0.0 calculate D2E/DX2 analytically ! ! D77 D(5,14,20,13) 106.8077 calculate D2E/DX2 analytically ! ! D78 D(15,14,20,13) -12.864 calculate D2E/DX2 analytically ! ! D79 D(17,14,20,13) -132.1256 calculate D2E/DX2 analytically ! ! D80 D(2,15,21,13) -106.8077 calculate D2E/DX2 analytically ! ! D81 D(14,15,21,13) 12.8639 calculate D2E/DX2 analytically ! ! D82 D(18,15,21,13) 132.1256 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.039189 -0.777987 -0.556943 2 6 0 -0.733104 -1.294556 0.115653 3 6 0 -0.627674 -0.669379 1.487230 4 6 0 -0.627673 0.669369 1.487235 5 6 0 -0.733103 1.294556 0.115662 6 6 0 -2.039188 0.777993 -0.556937 7 1 0 -2.104167 -1.168523 -1.580492 8 1 0 -0.714135 -2.387804 0.149708 9 1 0 -0.557882 -1.277772 2.384891 10 1 0 -0.557881 1.277755 2.384901 11 1 0 -0.714133 2.387804 0.149725 12 1 0 -2.104166 1.168537 -1.580484 13 6 0 2.343581 -0.000002 0.276484 14 6 0 0.434687 0.776907 -0.761089 15 6 0 0.434687 -0.776901 -0.761094 16 1 0 2.247217 -0.000006 1.371998 17 1 0 0.338921 1.187813 -1.773767 18 1 0 0.338920 -1.187800 -1.773776 19 1 0 3.402712 -0.000001 -0.008329 20 8 0 1.723202 1.143825 -0.275663 21 8 0 1.723201 -1.143824 -0.275671 22 1 0 -2.903854 -1.169735 -0.012863 23 1 0 -2.903853 1.169739 -0.012854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.557269 0.000000 3 C 2.486527 1.511021 0.000000 4 C 2.875045 2.397781 1.338749 0.000000 5 C 2.540412 2.589111 2.397781 1.511021 0.000000 6 C 1.555980 2.540412 2.875045 2.486527 1.557269 7 H 1.097449 2.184630 3.440945 3.868958 3.289911 8 H 2.201508 1.093943 2.179317 3.338078 3.682566 9 H 3.331433 2.276055 1.086650 2.145231 3.434672 10 H 3.882627 3.434672 2.145231 1.086650 2.276055 11 H 3.503910 3.682566 3.338078 2.179317 1.093943 12 H 2.200185 3.289911 3.868958 3.440945 2.184630 13 C 4.528635 3.341815 3.277549 3.277549 3.341815 14 C 2.929067 2.534436 2.876681 2.489003 1.549318 15 C 2.482285 1.549318 2.489003 2.876681 2.534436 16 H 4.764383 3.483759 2.954037 2.954037 3.483758 17 H 3.316691 3.298681 3.875251 3.440527 2.174988 18 H 2.702597 2.174988 3.440526 3.875251 3.298682 19 H 5.524539 4.335461 4.350721 4.350721 4.335461 20 O 4.234155 3.483140 3.452842 2.976497 2.491844 21 O 3.790584 2.491844 2.976496 3.452842 3.483140 22 H 1.094137 2.178130 2.771576 3.288404 3.286550 23 H 2.199388 3.286550 3.288404 2.771576 2.178130 6 7 8 9 10 6 C 0.000000 7 H 2.200184 0.000000 8 H 3.503910 2.532278 0.000000 9 H 3.882627 4.257605 2.500526 0.000000 10 H 3.331433 4.909136 4.296141 2.555527 0.000000 11 H 2.201508 4.192053 4.775608 4.296141 2.500526 12 H 1.097449 2.337060 4.192053 4.909136 4.257605 13 C 4.528635 4.959463 3.881662 3.807436 3.807435 14 C 2.482285 3.301803 3.487798 3.886398 3.336659 15 C 2.929067 2.696398 2.178155 3.336659 3.886398 16 H 4.764383 5.386759 3.995645 3.244568 3.244567 17 H 2.702597 3.399758 4.194487 4.917093 4.255216 18 H 3.316691 2.450797 2.499745 4.255216 4.917093 19 H 5.524539 5.844901 4.761828 4.800678 4.800678 20 O 3.790584 4.658142 4.312071 4.259816 3.507118 21 O 4.234155 4.043750 2.769303 3.507118 4.259815 22 H 2.199388 1.759819 2.510974 3.356260 4.152478 23 H 1.094137 2.926509 4.180598 4.152477 3.356260 11 12 13 14 15 11 H 0.000000 12 H 2.532278 0.000000 13 C 3.881662 4.959463 0.000000 14 C 2.178155 2.696398 2.307384 0.000000 15 C 3.487798 3.301803 2.307384 1.553808 0.000000 16 H 3.995644 5.386759 1.099744 2.904981 2.904981 17 H 2.499745 2.450797 3.103723 1.097056 2.212415 18 H 4.194487 3.399759 3.103723 2.212415 1.097056 19 H 4.761828 5.844901 1.096758 3.159020 3.159020 20 O 2.769303 4.043750 1.413533 1.424969 2.363282 21 O 4.312071 4.658143 1.413533 2.363282 1.424969 22 H 4.180598 2.926509 5.384011 3.936383 3.443838 23 H 2.510974 1.759819 5.384011 3.443838 3.936384 16 17 18 19 20 16 H 0.000000 17 H 3.866309 0.000000 18 H 3.866309 2.375614 0.000000 19 H 1.800132 3.730214 3.730213 0.000000 20 O 2.073096 2.040217 3.097911 2.049527 0.000000 21 O 2.073096 3.097911 2.040217 2.049527 2.287649 22 H 5.460736 4.378859 3.690084 6.414131 5.179891 23 H 5.460736 3.690084 4.378859 6.414131 4.634585 21 22 23 21 O 0.000000 22 H 4.634585 0.000000 23 H 5.179891 2.339474 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.034367 -0.777990 -0.570710 2 6 0 -0.731374 -1.294556 0.107858 3 6 0 -0.632222 -0.669375 1.479901 4 6 0 -0.632222 0.669374 1.479901 5 6 0 -0.731374 1.294556 0.107858 6 6 0 -2.034367 0.777990 -0.570710 7 1 0 -2.094660 -1.168530 -1.594545 8 1 0 -0.712561 -2.387804 0.142003 9 1 0 -0.566539 -1.277764 2.377874 10 1 0 -0.566539 1.277763 2.377875 11 1 0 -0.712560 2.387804 0.142004 12 1 0 -2.094660 1.168530 -1.594545 13 6 0 2.344542 0.000000 0.282764 14 6 0 0.440417 0.776904 -0.763537 15 6 0 0.440417 -0.776904 -0.763538 16 1 0 2.243165 0.000000 1.377825 17 1 0 0.349286 1.187807 -1.776645 18 1 0 0.349286 -1.187807 -1.776645 19 1 0 3.404966 0.000000 0.002801 20 8 0 1.726696 1.143825 -0.272221 21 8 0 1.726696 -1.143825 -0.272221 22 1 0 -2.901513 -1.169737 -0.030592 23 1 0 -2.901513 1.169737 -0.030591 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0406858 1.1622976 1.0592412 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.9066147158 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.99D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 2\Endo\PM6\product IRC at BLY.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.585709602 A.U. after 1 cycles NFock= 1 Conv=0.21D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 7.50D+01 3.70D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.39D+01 7.78D-01. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.26D-01 5.76D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 3.89D-04 2.18D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 5.61D-07 9.30D-05. 50 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 4.19D-10 2.61D-06. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 3.39D-13 8.95D-08. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 2.89D-16 2.10D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 400 with 72 vectors. Isotropic polarizability for W= 0.000000 88.00 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 -- -19.14800 -19.14800 -10.27034 -10.23773 -10.23754 Alpha occ. eigenvalues -- -10.19232 -10.19229 -10.18888 -10.18870 -10.18219 Alpha occ. eigenvalues -- -10.18134 -1.07900 -0.98864 -0.86326 -0.75195 Alpha occ. eigenvalues -- -0.75089 -0.74210 -0.63941 -0.61384 -0.59422 Alpha occ. eigenvalues -- -0.59284 -0.52868 -0.49917 -0.49711 -0.48278 Alpha occ. eigenvalues -- -0.46344 -0.43817 -0.42541 -0.41012 -0.40008 Alpha occ. eigenvalues -- -0.39243 -0.38053 -0.37714 -0.34871 -0.34494 Alpha occ. eigenvalues -- -0.32557 -0.30906 -0.30232 -0.26194 -0.25765 Alpha occ. eigenvalues -- -0.23218 Alpha virt. eigenvalues -- 0.01747 0.07617 0.09739 0.11676 0.12680 Alpha virt. eigenvalues -- 0.13942 0.14529 0.14550 0.16194 0.16358 Alpha virt. eigenvalues -- 0.16520 0.18413 0.18544 0.19513 0.20679 Alpha virt. eigenvalues -- 0.21161 0.22474 0.22840 0.23841 0.23983 Alpha virt. eigenvalues -- 0.25682 0.28436 0.31690 0.34493 0.41231 Alpha virt. eigenvalues -- 0.41458 0.48269 0.50701 0.52716 0.53560 Alpha virt. eigenvalues -- 0.54080 0.55994 0.56469 0.58144 0.59631 Alpha virt. eigenvalues -- 0.60763 0.61680 0.63709 0.63901 0.65524 Alpha virt. eigenvalues -- 0.68625 0.68655 0.70834 0.73029 0.75259 Alpha virt. eigenvalues -- 0.79419 0.80298 0.81774 0.82567 0.83885 Alpha virt. eigenvalues -- 0.84188 0.85425 0.85602 0.85728 0.87661 Alpha virt. eigenvalues -- 0.88861 0.88950 0.89936 0.91902 0.93155 Alpha virt. eigenvalues -- 0.94839 0.96236 0.96405 0.97722 1.00864 Alpha virt. eigenvalues -- 1.07007 1.10732 1.10840 1.14720 1.17860 Alpha virt. eigenvalues -- 1.19558 1.21593 1.27200 1.28479 1.30088 Alpha virt. eigenvalues -- 1.38528 1.39304 1.47962 1.49597 1.50325 Alpha virt. eigenvalues -- 1.56647 1.61879 1.63617 1.68134 1.70706 Alpha virt. eigenvalues -- 1.70786 1.71253 1.74657 1.74988 1.76173 Alpha virt. eigenvalues -- 1.79894 1.83462 1.85149 1.86530 1.87803 Alpha virt. eigenvalues -- 1.92831 1.95743 1.95929 1.99932 2.01307 Alpha virt. eigenvalues -- 2.02660 2.04321 2.04577 2.05992 2.11050 Alpha virt. eigenvalues -- 2.11796 2.13719 2.21859 2.22234 2.24537 Alpha virt. eigenvalues -- 2.25094 2.28207 2.28517 2.31064 2.36417 Alpha virt. eigenvalues -- 2.41737 2.42058 2.44679 2.45428 2.48378 Alpha virt. eigenvalues -- 2.49438 2.54686 2.58989 2.63036 2.66728 Alpha virt. eigenvalues -- 2.67462 2.69678 2.69986 2.70300 2.74316 Alpha virt. eigenvalues -- 2.81970 2.84354 2.87859 2.88833 2.93729 Alpha virt. eigenvalues -- 2.97039 3.14581 4.02867 4.18226 4.20414 Alpha virt. eigenvalues -- 4.27530 4.29375 4.41847 4.42206 4.56475 Alpha virt. eigenvalues -- 4.57010 4.72382 4.98117 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.111681 0.327552 -0.029883 -0.030771 -0.043913 0.351543 2 C 0.327552 5.082384 0.360505 -0.045469 0.008008 -0.043913 3 C -0.029883 0.360505 4.941698 0.664726 -0.045469 -0.030771 4 C -0.030771 -0.045469 0.664726 4.941698 0.360505 -0.029883 5 C -0.043913 0.008008 -0.045469 0.360505 5.082384 0.327552 6 C 0.351543 -0.043913 -0.030771 -0.029883 0.327552 5.111681 7 H 0.360620 -0.036319 0.005205 0.000968 0.001133 -0.032473 8 H -0.036562 0.369219 -0.036686 0.006232 0.000148 0.005288 9 H 0.003026 -0.042708 0.367828 -0.047095 0.005446 -0.000116 10 H -0.000116 0.005446 -0.047095 0.367828 -0.042708 0.003026 11 H 0.005288 0.000148 0.006232 -0.036686 0.369219 -0.036562 12 H -0.032473 0.001133 0.000968 0.005205 -0.036319 0.360620 13 C -0.000047 0.000408 0.001171 0.001171 0.000408 -0.000047 14 C -0.016249 -0.048107 -0.028431 -0.026687 0.343218 -0.033795 15 C -0.033795 0.343218 -0.026687 -0.028431 -0.048107 -0.016249 16 H -0.000086 0.002649 0.001422 0.001422 0.002649 -0.000086 17 H 0.000491 0.002838 0.000872 0.005960 -0.064674 0.000160 18 H 0.000160 -0.064674 0.005960 0.000872 0.002838 0.000491 19 H 0.000014 -0.000444 0.000368 0.000368 -0.000444 0.000014 20 O 0.000215 0.000024 -0.000935 0.005344 -0.049861 0.002811 21 O 0.002811 -0.049861 0.005344 -0.000935 0.000024 0.000215 22 H 0.367222 -0.025572 -0.004543 0.002201 0.001518 -0.030269 23 H -0.030269 0.001518 0.002201 -0.004543 -0.025572 0.367222 7 8 9 10 11 12 1 C 0.360620 -0.036562 0.003026 -0.000116 0.005288 -0.032473 2 C -0.036319 0.369219 -0.042708 0.005446 0.000148 0.001133 3 C 0.005205 -0.036686 0.367828 -0.047095 0.006232 0.000968 4 C 0.000968 0.006232 -0.047095 0.367828 -0.036686 0.005205 5 C 0.001133 0.000148 0.005446 -0.042708 0.369219 -0.036319 6 C -0.032473 0.005288 -0.000116 0.003026 -0.036562 0.360620 7 H 0.605967 -0.001858 -0.000170 0.000018 -0.000157 -0.008683 8 H -0.001858 0.606830 -0.005661 -0.000137 0.000001 -0.000157 9 H -0.000170 -0.005661 0.592201 -0.006758 -0.000137 0.000018 10 H 0.000018 -0.000137 -0.006758 0.592201 -0.005661 -0.000170 11 H -0.000157 0.000001 -0.000137 -0.005661 0.606830 -0.001858 12 H -0.008683 -0.000157 0.000018 -0.000170 -0.001858 0.605967 13 C -0.000008 -0.000365 -0.000082 -0.000082 -0.000365 -0.000008 14 C 0.001435 0.005480 0.000063 0.002309 -0.037270 -0.005205 15 C -0.005205 -0.037270 0.002309 0.000063 0.005480 0.001435 16 H -0.000003 0.000090 0.000313 0.000313 0.000090 -0.000003 17 H -0.000441 -0.000193 0.000019 -0.000173 -0.003932 0.006535 18 H 0.006535 -0.003932 -0.000173 0.000019 -0.000193 -0.000441 19 H 0.000000 -0.000004 -0.000003 -0.000003 -0.000004 0.000000 20 O 0.000001 -0.000065 -0.000027 0.000132 0.000432 0.000069 21 O 0.000069 0.000432 0.000132 -0.000027 -0.000065 0.000001 22 H -0.036783 -0.002562 0.000506 -0.000009 -0.000133 0.004279 23 H 0.004279 -0.000133 -0.000009 0.000506 -0.002562 -0.036783 13 14 15 16 17 18 1 C -0.000047 -0.016249 -0.033795 -0.000086 0.000491 0.000160 2 C 0.000408 -0.048107 0.343218 0.002649 0.002838 -0.064674 3 C 0.001171 -0.028431 -0.026687 0.001422 0.000872 0.005960 4 C 0.001171 -0.026687 -0.028431 0.001422 0.005960 0.000872 5 C 0.000408 0.343218 -0.048107 0.002649 -0.064674 0.002838 6 C -0.000047 -0.033795 -0.016249 -0.000086 0.000160 0.000491 7 H -0.000008 0.001435 -0.005205 -0.000003 -0.000441 0.006535 8 H -0.000365 0.005480 -0.037270 0.000090 -0.000193 -0.003932 9 H -0.000082 0.000063 0.002309 0.000313 0.000019 -0.000173 10 H -0.000082 0.002309 0.000063 0.000313 -0.000173 0.000019 11 H -0.000365 -0.037270 0.005480 0.000090 -0.003932 -0.000193 12 H -0.000008 -0.005205 0.001435 -0.000003 0.006535 -0.000441 13 C 4.639606 -0.059602 -0.059602 0.358832 0.006309 0.006309 14 C -0.059602 4.892630 0.331143 0.001235 0.365726 -0.034798 15 C -0.059602 0.331143 4.892630 0.001235 -0.034798 0.365726 16 H 0.358832 0.001235 0.001235 0.673620 -0.000527 -0.000527 17 H 0.006309 0.365726 -0.034798 -0.000527 0.627299 -0.005568 18 H 0.006309 -0.034798 0.365726 -0.000527 -0.005568 0.627299 19 H 0.364983 0.003253 0.003253 -0.069857 0.000260 0.000260 20 O 0.264797 0.246287 -0.036361 -0.049626 -0.041649 0.002296 21 O 0.264797 -0.036361 0.246287 -0.049626 0.002296 -0.041649 22 H 0.000002 0.000220 0.003783 0.000001 0.000020 -0.000230 23 H 0.000002 0.003783 0.000220 0.000001 -0.000230 0.000020 19 20 21 22 23 1 C 0.000014 0.000215 0.002811 0.367222 -0.030269 2 C -0.000444 0.000024 -0.049861 -0.025572 0.001518 3 C 0.000368 -0.000935 0.005344 -0.004543 0.002201 4 C 0.000368 0.005344 -0.000935 0.002201 -0.004543 5 C -0.000444 -0.049861 0.000024 0.001518 -0.025572 6 C 0.000014 0.002811 0.000215 -0.030269 0.367222 7 H 0.000000 0.000001 0.000069 -0.036783 0.004279 8 H -0.000004 -0.000065 0.000432 -0.002562 -0.000133 9 H -0.000003 -0.000027 0.000132 0.000506 -0.000009 10 H -0.000003 0.000132 -0.000027 -0.000009 0.000506 11 H -0.000004 0.000432 -0.000065 -0.000133 -0.002562 12 H 0.000000 0.000069 0.000001 0.004279 -0.036783 13 C 0.364983 0.264797 0.264797 0.000002 0.000002 14 C 0.003253 0.246287 -0.036361 0.000220 0.003783 15 C 0.003253 -0.036361 0.246287 0.003783 0.000220 16 H -0.069857 -0.049626 -0.049626 0.000001 0.000001 17 H 0.000260 -0.041649 0.002296 0.000020 -0.000230 18 H 0.000260 0.002296 -0.041649 -0.000230 0.000020 19 H 0.627349 -0.034084 -0.034084 0.000000 0.000000 20 O -0.034084 8.247638 -0.048662 0.000001 -0.000061 21 O -0.034084 -0.048662 8.247638 -0.000061 0.000001 22 H 0.000000 0.000001 -0.000061 0.583397 -0.009863 23 H 0.000000 -0.000061 0.000001 -0.009863 0.583397 Mulliken charges: 1 1 C -0.276459 2 C -0.147983 3 C -0.113998 4 C -0.113998 5 C -0.147983 6 C -0.276459 7 H 0.135870 8 H 0.131865 9 H 0.131078 10 H 0.131078 11 H 0.131865 12 H 0.135870 13 C 0.211412 14 C 0.129723 15 C 0.129723 16 H 0.126467 17 H 0.133402 18 H 0.133402 19 H 0.138806 20 O -0.508716 21 O -0.508716 22 H 0.146875 23 H 0.146875 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006286 2 C -0.016118 3 C 0.017080 4 C 0.017080 5 C -0.016118 6 C 0.006286 13 C 0.476685 14 C 0.263126 15 C 0.263126 20 O -0.508716 21 O -0.508716 APT charges: 1 1 C 0.091033 2 C 0.049084 3 C -0.035101 4 C -0.035101 5 C 0.049084 6 C 0.091033 7 H -0.042335 8 H -0.043183 9 H 0.011831 10 H 0.011831 11 H -0.043183 12 H -0.042335 13 C 0.839479 14 C 0.434933 15 C 0.434933 16 H -0.093061 17 H -0.070860 18 H -0.070860 19 H -0.079989 20 O -0.688287 21 O -0.688287 22 H -0.040329 23 H -0.040329 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.008369 2 C 0.005901 3 C -0.023271 4 C -0.023271 5 C 0.005901 6 C 0.008369 13 C 0.666429 14 C 0.364073 15 C 0.364073 20 O -0.688287 21 O -0.688287 Electronic spatial extent (au): = 1343.1035 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.6754 Y= 0.0000 Z= 0.0882 Tot= 1.6778 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8811 YY= -66.7229 ZZ= -62.1816 XY= 0.0000 XZ= 1.9488 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9526 YY= -1.7944 ZZ= 2.7469 XY= 0.0000 XZ= 1.9488 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 21.3697 YYY= 0.0000 ZZZ= -1.2828 XYY= -6.8158 XXY= 0.0000 XXZ= 3.2843 XZZ= 5.0456 YZZ= 0.0000 YYZ= 1.6155 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -894.7017 YYYY= -445.6100 ZZZZ= -349.6687 XXXY= 0.0000 XXXZ= 5.4142 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -2.3192 ZZZY= 0.0000 XXYY= -250.0531 XXZZ= -222.8157 YYZZ= -128.5712 XXYZ= 0.0000 YYXZ= -0.8283 ZZXY= 0.0000 N-N= 6.749066147158D+02 E-N=-2.515053756282D+03 KE= 4.960199755485D+02 Exact polarizability: 91.661 0.000 87.263 4.524 0.000 85.071 Approx polarizability: 121.205 0.000 141.886 5.895 0.000 125.786 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 --- -5.8772 -0.0011 -0.0011 -0.0010 8.7539 9.6998 Low frequencies --- 82.0107 179.8837 221.6574 Diagonal vibrational polarizability: 11.8381461 3.6654093 7.4603107 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 -- 82.0106 179.8791 221.6570 Red. masses -- 4.7992 2.3097 1.8454 Frc consts -- 0.0190 0.0440 0.0534 IR Inten -- 0.0566 6.1510 0.0037 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 0.11 -0.01 0.00 0.05 -0.08 0.00 0.13 2 6 0.06 0.03 0.07 0.03 0.00 -0.02 0.00 -0.01 -0.04 3 6 0.06 0.12 0.03 0.07 0.00 -0.02 0.03 -0.07 -0.02 4 6 -0.06 0.12 -0.03 0.07 0.00 -0.02 -0.03 -0.07 0.02 5 6 -0.06 0.03 -0.07 0.03 0.00 -0.02 0.00 -0.01 0.04 6 6 0.00 -0.07 -0.11 -0.01 0.00 0.05 0.08 0.00 -0.13 7 1 -0.10 -0.22 0.17 -0.06 0.00 0.05 -0.38 -0.17 0.22 8 1 0.12 0.04 0.13 0.03 0.00 -0.02 0.01 -0.01 -0.08 9 1 0.10 0.17 0.07 0.10 0.00 -0.02 0.04 -0.09 -0.04 10 1 -0.10 0.17 -0.07 0.10 0.00 -0.02 -0.04 -0.09 0.04 11 1 -0.12 0.04 -0.13 0.03 0.00 -0.02 -0.01 -0.01 0.08 12 1 0.10 -0.22 -0.17 -0.06 0.00 0.05 0.38 -0.17 -0.22 13 6 0.00 -0.15 0.00 -0.19 0.00 0.21 0.00 0.03 0.00 14 6 0.03 0.04 0.05 0.00 0.00 -0.05 0.01 0.04 0.02 15 6 -0.03 0.04 -0.05 0.00 0.00 -0.05 -0.01 0.04 -0.02 16 1 0.00 -0.40 0.00 -0.64 0.00 0.16 0.00 0.07 0.00 17 1 0.18 0.10 0.05 0.00 0.02 -0.04 -0.03 0.06 0.03 18 1 -0.18 0.10 -0.05 0.00 -0.02 -0.04 0.03 0.06 -0.03 19 1 0.00 -0.06 0.00 -0.09 0.00 0.62 0.00 -0.01 0.00 20 8 -0.04 -0.03 0.28 0.02 -0.02 -0.07 0.03 0.02 -0.05 21 8 0.04 -0.03 -0.28 0.02 0.02 -0.07 -0.03 0.02 0.05 22 1 0.05 0.00 0.25 0.02 0.00 0.09 0.01 0.19 0.42 23 1 -0.05 0.00 -0.25 0.02 0.00 0.09 -0.01 0.19 -0.42 4 5 6 A A A Frequencies -- 223.0803 340.8106 349.4035 Red. masses -- 4.2792 4.5558 2.5006 Frc consts -- 0.1255 0.3118 0.1799 IR Inten -- 5.9145 0.1466 1.0231 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.00 0.04 0.04 -0.16 -0.04 0.09 0.00 -0.13 2 6 -0.02 0.00 -0.11 0.06 0.05 -0.04 -0.03 0.00 0.07 3 6 0.20 0.00 -0.12 0.04 0.06 -0.03 0.12 0.00 0.07 4 6 0.20 0.00 -0.12 -0.04 0.06 0.03 0.12 0.00 0.07 5 6 -0.02 0.00 -0.11 -0.06 0.05 0.04 -0.03 0.00 0.07 6 6 -0.09 0.00 0.04 -0.04 -0.16 0.04 0.09 0.00 -0.13 7 1 -0.21 0.00 0.05 0.16 -0.12 -0.06 0.34 0.00 -0.15 8 1 -0.02 0.00 -0.12 0.29 0.06 -0.03 -0.04 0.00 0.08 9 1 0.44 0.00 -0.14 0.09 0.03 -0.05 0.37 0.00 0.05 10 1 0.44 0.00 -0.14 -0.09 0.03 0.05 0.37 0.00 0.05 11 1 -0.02 0.00 -0.12 -0.29 0.06 0.03 -0.04 0.00 0.08 12 1 -0.21 0.00 0.05 -0.16 -0.12 0.06 0.34 0.00 -0.15 13 6 0.01 0.00 0.04 0.00 -0.12 0.00 -0.08 0.00 -0.02 14 6 0.00 0.00 -0.06 0.06 0.18 0.05 -0.08 0.01 0.04 15 6 0.00 0.00 -0.06 -0.06 0.18 -0.05 -0.08 -0.01 0.04 16 1 0.25 0.00 0.06 0.00 -0.02 0.00 -0.07 0.00 -0.02 17 1 0.14 0.01 -0.07 0.05 0.27 0.09 -0.12 0.00 0.04 18 1 0.14 -0.01 -0.07 -0.05 0.27 -0.09 -0.12 0.00 0.04 19 1 -0.04 0.00 -0.19 0.00 -0.32 0.00 -0.08 0.00 -0.02 20 8 -0.10 0.02 0.20 0.21 -0.04 -0.10 -0.07 0.00 -0.01 21 8 -0.10 -0.02 0.20 -0.21 -0.04 0.10 -0.07 0.00 -0.01 22 1 -0.02 0.00 0.14 0.04 -0.26 -0.12 -0.05 0.00 -0.35 23 1 -0.02 0.00 0.14 -0.04 -0.26 0.12 -0.05 0.00 -0.35 7 8 9 A A A Frequencies -- 408.3577 482.8105 568.3997 Red. masses -- 4.3969 3.6530 4.1833 Frc consts -- 0.4320 0.5017 0.7963 IR Inten -- 0.3751 1.2705 1.0320 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.12 0.01 0.19 -0.01 0.07 -0.04 -0.08 -0.04 2 6 0.13 0.05 -0.05 0.15 -0.02 -0.01 0.03 0.05 -0.16 3 6 0.26 0.03 -0.05 -0.03 0.00 0.00 -0.14 0.16 -0.14 4 6 -0.26 0.03 0.05 -0.03 0.00 0.00 0.14 0.16 0.14 5 6 -0.13 0.05 0.05 0.15 0.02 -0.01 -0.03 0.05 0.16 6 6 -0.09 0.12 -0.01 0.19 0.01 0.07 0.04 -0.08 0.04 7 1 0.05 0.12 0.02 0.14 0.02 0.06 -0.30 -0.09 -0.03 8 1 0.01 0.05 -0.04 0.22 -0.01 -0.01 0.06 0.06 0.05 9 1 0.52 0.00 -0.09 -0.49 0.00 0.03 -0.29 0.03 -0.22 10 1 -0.52 0.00 0.09 -0.49 0.00 0.03 0.29 0.03 0.22 11 1 -0.01 0.05 0.04 0.22 0.01 -0.01 -0.06 0.06 -0.05 12 1 -0.05 0.12 -0.02 0.14 -0.02 0.06 0.30 -0.09 0.03 13 6 0.00 -0.04 0.00 -0.12 0.00 -0.04 0.00 0.00 0.00 14 6 -0.08 -0.07 0.05 -0.03 0.00 -0.10 -0.09 -0.04 0.08 15 6 0.08 -0.07 -0.05 -0.03 0.00 -0.10 0.09 -0.04 -0.08 16 1 0.00 0.00 0.00 -0.01 0.00 -0.04 0.00 0.01 0.00 17 1 -0.15 -0.04 0.06 -0.04 0.04 -0.09 -0.21 0.03 0.12 18 1 0.15 -0.04 -0.06 -0.04 -0.04 -0.09 0.21 0.03 -0.12 19 1 0.00 0.02 0.00 -0.14 0.00 -0.15 0.00 0.13 0.00 20 8 -0.05 -0.10 -0.06 -0.16 0.01 0.05 -0.10 -0.07 -0.03 21 8 0.05 -0.10 0.06 -0.16 -0.01 0.05 0.10 -0.07 0.03 22 1 0.15 0.06 0.06 0.18 0.02 0.08 0.10 -0.07 0.19 23 1 -0.15 0.06 -0.06 0.18 -0.02 0.08 -0.10 -0.07 -0.19 10 11 12 A A A Frequencies -- 641.3392 652.8397 733.9134 Red. masses -- 5.7697 4.1347 1.7529 Frc consts -- 1.3982 1.0383 0.5563 IR Inten -- 1.0191 0.0465 38.7858 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.04 -0.07 0.17 0.08 0.08 0.07 0.01 0.03 2 6 0.02 0.30 0.00 0.15 0.07 0.03 -0.01 0.03 -0.01 3 6 0.04 0.01 0.23 -0.16 -0.10 0.07 -0.13 0.00 0.03 4 6 0.04 -0.01 0.23 0.16 -0.10 -0.07 -0.13 0.00 0.03 5 6 0.02 -0.30 0.00 -0.15 0.07 -0.03 -0.01 -0.03 -0.01 6 6 -0.12 -0.04 -0.07 -0.17 0.08 -0.08 0.07 -0.01 0.03 7 1 0.04 -0.03 -0.05 0.12 -0.02 0.12 -0.03 -0.01 0.05 8 1 0.06 0.30 -0.04 0.13 0.06 -0.16 -0.01 0.03 -0.01 9 1 -0.23 -0.22 0.10 -0.38 -0.09 0.10 0.66 -0.03 -0.05 10 1 -0.23 0.22 0.10 0.38 -0.09 -0.10 0.66 0.03 -0.05 11 1 0.06 -0.30 -0.04 -0.13 0.06 0.16 -0.01 -0.03 -0.01 12 1 0.04 0.03 -0.05 -0.12 -0.02 -0.12 -0.03 0.01 0.05 13 6 0.00 0.00 0.01 0.00 -0.08 0.00 -0.03 0.00 -0.03 14 6 0.08 -0.05 -0.19 -0.06 0.09 -0.06 0.04 0.01 -0.05 15 6 0.08 0.05 -0.19 0.06 0.09 0.06 0.04 -0.01 -0.05 16 1 0.02 0.00 0.01 0.00 -0.04 0.00 -0.06 0.00 -0.03 17 1 0.07 0.17 -0.10 0.00 0.05 -0.08 0.02 0.05 -0.03 18 1 0.07 -0.17 -0.10 0.00 0.05 0.08 0.02 -0.05 -0.03 19 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 20 8 -0.01 0.01 0.03 -0.04 -0.07 -0.03 0.00 0.06 0.01 21 8 -0.01 -0.01 0.03 0.04 -0.07 0.03 0.00 -0.06 0.01 22 1 -0.09 -0.09 -0.11 0.28 -0.01 0.19 0.09 0.06 0.11 23 1 -0.09 0.09 -0.11 -0.28 -0.01 -0.19 0.09 -0.06 0.11 13 14 15 A A A Frequencies -- 744.3297 791.6755 812.5851 Red. masses -- 7.1262 2.1583 4.8430 Frc consts -- 2.3262 0.7970 1.8841 IR Inten -- 3.8497 4.4203 6.3665 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 -0.02 -0.02 -0.02 0.07 -0.17 -0.05 -0.05 2 6 -0.02 -0.05 0.02 -0.05 -0.10 0.05 -0.06 0.04 0.03 3 6 0.08 0.00 0.01 -0.02 0.00 0.01 0.05 -0.04 0.08 4 6 0.08 0.00 0.01 -0.02 0.00 0.01 -0.05 -0.04 -0.08 5 6 -0.02 0.05 0.02 -0.05 0.10 0.05 0.06 0.04 -0.03 6 6 -0.06 0.00 -0.02 -0.02 0.02 0.07 0.17 -0.05 0.05 7 1 -0.01 0.01 -0.03 0.31 0.24 -0.05 -0.06 0.03 -0.09 8 1 -0.13 -0.05 0.08 -0.09 -0.10 0.11 0.20 0.05 -0.10 9 1 -0.36 0.03 0.06 0.02 0.07 0.05 0.18 0.04 0.13 10 1 -0.36 -0.03 0.06 0.02 -0.07 0.05 -0.18 0.04 -0.13 11 1 -0.13 0.05 0.08 -0.09 0.10 0.11 -0.20 0.05 0.10 12 1 -0.01 -0.01 -0.03 0.31 -0.24 -0.05 0.06 0.03 0.09 13 6 -0.15 0.00 -0.13 0.04 0.00 0.03 0.00 -0.03 0.00 14 6 0.08 0.14 0.03 0.02 0.08 -0.15 -0.03 0.20 -0.09 15 6 0.08 -0.14 0.03 0.02 -0.08 -0.15 0.03 0.20 0.09 16 1 -0.40 0.00 -0.18 0.09 0.00 0.04 0.00 0.03 0.00 17 1 0.00 0.01 -0.02 0.11 0.23 -0.09 -0.06 0.23 -0.09 18 1 0.00 -0.01 -0.02 0.11 -0.23 -0.09 0.06 0.23 0.09 19 1 -0.12 0.00 0.04 0.04 0.00 0.00 0.00 0.30 0.00 20 8 0.05 0.40 0.03 0.02 -0.03 0.02 -0.18 -0.14 -0.04 21 8 0.05 -0.40 0.03 0.02 0.03 0.02 0.18 -0.14 0.04 22 1 -0.08 -0.02 -0.07 -0.19 -0.20 -0.32 -0.29 0.05 -0.18 23 1 -0.08 0.02 -0.07 -0.19 0.20 -0.32 0.29 0.05 0.18 16 17 18 A A A Frequencies -- 834.7066 859.3939 865.8208 Red. masses -- 2.1907 2.7231 2.1319 Frc consts -- 0.8993 1.1850 0.9416 IR Inten -- 0.1417 4.1447 9.1978 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.09 0.11 0.03 -0.05 0.01 0.10 0.13 0.00 2 6 -0.03 0.12 -0.02 -0.06 0.15 -0.01 -0.11 0.03 0.00 3 6 0.00 0.01 -0.10 0.02 -0.04 -0.13 0.04 0.00 0.00 4 6 0.00 -0.01 -0.10 -0.02 -0.04 0.13 0.04 0.00 0.00 5 6 -0.03 -0.12 -0.02 0.06 0.15 0.01 -0.11 -0.03 0.00 6 6 0.02 -0.09 0.11 -0.03 -0.05 -0.01 0.10 -0.13 0.00 7 1 0.37 0.35 -0.02 0.08 -0.14 0.05 -0.08 -0.06 0.09 8 1 -0.08 0.12 -0.11 -0.06 0.15 0.00 -0.45 0.03 0.01 9 1 -0.04 -0.02 -0.12 0.12 -0.30 -0.32 -0.19 -0.03 -0.01 10 1 -0.04 0.02 -0.12 -0.12 -0.30 0.32 -0.19 0.03 -0.01 11 1 -0.08 -0.12 -0.11 0.06 0.15 0.00 -0.45 -0.03 0.01 12 1 0.37 -0.35 -0.02 -0.08 -0.14 -0.05 -0.08 0.06 0.09 13 6 0.00 0.00 -0.01 0.00 -0.02 0.00 0.02 0.00 0.02 14 6 0.00 -0.06 0.07 0.06 -0.01 -0.16 -0.02 0.08 -0.03 15 6 0.00 0.06 0.07 -0.06 -0.01 0.16 -0.02 -0.08 -0.03 16 1 -0.05 0.00 -0.01 0.00 0.01 0.00 0.06 0.00 0.02 17 1 -0.05 -0.13 0.05 0.15 -0.23 -0.26 0.02 0.17 0.00 18 1 -0.05 0.13 0.05 -0.15 -0.23 0.26 0.02 -0.17 0.00 19 1 0.00 0.00 0.02 0.00 -0.03 0.00 0.02 0.00 0.00 20 8 0.00 0.03 -0.01 -0.02 0.01 0.02 0.02 -0.02 0.00 21 8 0.00 -0.03 -0.01 0.02 0.01 -0.02 0.02 0.02 0.00 22 1 -0.04 -0.24 -0.23 0.09 -0.12 0.06 0.11 0.34 0.17 23 1 -0.04 0.24 -0.23 -0.09 -0.12 -0.06 0.11 -0.34 0.17 19 20 21 A A A Frequencies -- 916.2199 959.8043 971.3696 Red. masses -- 2.3683 2.3706 1.3479 Frc consts -- 1.1714 1.2867 0.7493 IR Inten -- 12.2338 0.0114 0.7733 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 0.12 0.01 0.07 0.02 0.02 0.00 0.00 2 6 -0.10 0.06 0.03 -0.02 -0.11 -0.13 -0.02 0.00 -0.01 3 6 0.01 -0.02 -0.01 0.01 -0.04 0.15 -0.11 0.00 0.03 4 6 -0.01 -0.02 0.01 0.01 0.04 0.15 0.11 0.00 -0.03 5 6 0.10 0.06 -0.03 -0.02 0.11 -0.13 0.02 0.00 0.01 6 6 -0.04 -0.02 -0.12 0.01 -0.07 0.02 -0.02 0.00 0.00 7 1 0.42 -0.12 0.13 -0.06 0.30 -0.07 -0.03 -0.02 0.01 8 1 -0.26 0.06 0.03 -0.10 -0.12 -0.41 -0.06 0.00 -0.04 9 1 -0.08 -0.08 -0.05 0.00 -0.04 0.17 0.69 0.04 0.00 10 1 0.08 -0.08 0.05 0.00 0.04 0.17 -0.69 0.04 0.00 11 1 0.26 0.06 -0.03 -0.10 0.12 -0.41 0.06 0.00 0.04 12 1 -0.42 -0.12 -0.13 -0.06 -0.30 -0.07 0.03 -0.02 -0.01 13 6 0.00 0.12 0.00 -0.01 0.00 -0.01 0.00 0.02 0.00 14 6 0.00 0.00 0.13 0.02 -0.05 0.02 0.00 0.00 0.01 15 6 0.00 0.00 -0.13 0.02 0.05 0.02 0.00 0.00 -0.01 16 1 0.00 0.06 0.00 -0.04 0.00 -0.02 0.00 0.00 0.00 17 1 0.00 0.17 0.20 0.11 -0.30 -0.10 0.00 0.02 0.02 18 1 0.00 0.17 -0.20 0.11 0.30 -0.10 0.00 0.02 -0.02 19 1 0.00 0.25 0.00 -0.01 0.00 0.00 0.00 0.02 0.00 20 8 -0.02 -0.06 -0.01 -0.01 0.00 -0.01 0.00 -0.01 0.00 21 8 0.02 -0.06 0.01 -0.01 0.00 -0.01 0.00 -0.01 0.00 22 1 -0.09 -0.10 -0.15 0.00 0.00 -0.06 0.06 -0.02 0.05 23 1 0.09 -0.10 0.15 0.00 0.00 -0.06 -0.06 -0.02 -0.05 22 23 24 A A A Frequencies -- 997.5416 999.6206 1003.2431 Red. masses -- 3.1320 4.9522 2.1892 Frc consts -- 1.8363 2.9155 1.2982 IR Inten -- 52.1216 9.9728 3.6442 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.08 0.07 -0.07 0.02 -0.04 0.05 0.05 2 6 0.05 0.05 -0.02 -0.07 -0.01 -0.02 0.09 -0.08 0.08 3 6 0.02 -0.02 0.06 0.01 -0.01 0.02 -0.06 0.01 -0.13 4 6 -0.02 -0.02 -0.06 0.01 0.01 0.02 0.06 0.01 0.13 5 6 -0.05 0.05 0.02 -0.07 0.01 -0.02 -0.09 -0.08 -0.08 6 6 0.00 -0.01 0.08 0.07 0.07 0.02 0.04 0.05 -0.05 7 1 -0.25 0.02 -0.08 0.07 -0.16 0.05 0.12 0.14 0.01 8 1 0.17 0.05 -0.12 0.17 0.00 -0.14 0.32 -0.07 0.27 9 1 -0.08 0.05 0.11 -0.07 -0.04 0.00 0.10 -0.17 -0.26 10 1 0.08 0.05 -0.11 -0.07 0.04 0.00 -0.10 -0.17 0.26 11 1 -0.17 0.05 0.12 0.17 0.00 -0.14 -0.32 -0.07 -0.27 12 1 0.25 0.02 0.08 0.07 0.16 0.05 -0.12 0.14 -0.01 13 6 0.00 0.29 0.00 0.26 0.00 0.20 0.00 0.07 0.00 14 6 0.11 -0.05 0.00 -0.22 -0.13 -0.11 0.02 0.02 -0.01 15 6 -0.11 -0.05 0.00 -0.22 0.13 -0.11 -0.02 0.02 0.01 16 1 0.00 0.16 0.00 0.18 0.00 0.19 0.00 0.03 0.00 17 1 0.39 -0.01 0.00 -0.27 -0.19 -0.13 0.13 0.05 -0.01 18 1 -0.39 -0.01 0.00 -0.27 0.19 -0.13 -0.13 0.05 0.01 19 1 0.00 0.37 0.00 0.28 0.00 0.25 0.00 0.11 0.00 20 8 0.05 -0.11 0.04 0.05 0.15 -0.01 0.02 -0.04 0.01 21 8 -0.05 -0.11 -0.04 0.05 -0.15 -0.01 -0.02 -0.04 -0.01 22 1 0.14 -0.01 0.14 -0.01 0.11 0.01 -0.22 0.14 -0.17 23 1 -0.14 -0.01 -0.14 -0.01 -0.11 0.01 0.22 0.14 0.17 25 26 27 A A A Frequencies -- 1035.0225 1050.6198 1055.8811 Red. masses -- 3.8593 2.7356 2.4473 Frc consts -- 2.4359 1.7791 1.6075 IR Inten -- 0.7103 7.1447 8.9834 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 -0.03 -0.01 -0.06 0.13 -0.04 -0.04 0.15 -0.03 2 6 0.10 0.21 0.05 0.16 0.00 -0.02 0.04 -0.05 0.12 3 6 -0.03 -0.09 0.08 -0.03 0.00 0.01 -0.01 0.01 -0.05 4 6 0.03 -0.09 -0.08 -0.03 0.00 0.01 -0.01 -0.01 -0.05 5 6 -0.10 0.21 -0.05 0.16 0.00 -0.02 0.04 0.05 0.12 6 6 0.14 -0.03 0.01 -0.06 -0.13 -0.04 -0.04 -0.15 -0.03 7 1 0.05 0.02 -0.04 -0.17 0.37 -0.12 -0.06 0.05 0.02 8 1 0.26 0.22 0.16 0.14 0.00 -0.06 0.15 -0.04 0.12 9 1 0.04 -0.18 0.01 0.13 -0.02 -0.02 0.04 0.26 0.10 10 1 -0.04 -0.18 -0.01 0.13 0.02 -0.02 0.04 -0.26 0.10 11 1 -0.26 0.22 -0.16 0.14 0.00 -0.06 0.15 0.04 0.12 12 1 -0.05 0.02 0.04 -0.17 -0.37 -0.12 -0.06 -0.05 0.02 13 6 0.00 -0.02 0.00 0.05 0.00 0.06 0.01 0.00 0.00 14 6 -0.10 -0.11 0.10 -0.13 0.10 0.02 0.06 -0.11 -0.05 15 6 0.10 -0.11 -0.10 -0.13 -0.10 0.02 0.06 0.11 -0.05 16 1 0.00 -0.08 0.00 0.13 0.00 0.07 -0.04 0.00 0.00 17 1 -0.11 -0.27 0.04 -0.20 0.36 0.13 -0.01 -0.22 -0.09 18 1 0.11 -0.27 -0.04 -0.20 -0.36 0.13 -0.01 0.22 -0.09 19 1 0.00 -0.20 0.00 0.04 0.00 0.00 0.02 0.00 0.05 20 8 0.04 0.04 0.01 0.02 0.02 0.00 -0.02 0.02 0.00 21 8 -0.04 0.04 -0.01 0.02 -0.02 0.00 -0.02 -0.02 0.00 22 1 -0.25 0.01 -0.15 0.06 -0.07 -0.01 -0.21 0.45 -0.08 23 1 0.25 0.01 0.15 0.06 0.07 -0.01 -0.21 -0.45 -0.08 28 29 30 A A A Frequencies -- 1108.6997 1114.8400 1140.4466 Red. masses -- 6.9740 1.7387 2.7904 Frc consts -- 5.0508 1.2732 2.1383 IR Inten -- 18.0121 0.1833 165.7614 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.00 0.05 0.00 -0.11 -0.01 0.00 -0.01 2 6 0.06 0.02 0.01 -0.03 0.01 0.11 0.03 0.00 0.00 3 6 -0.03 0.00 0.03 0.01 -0.03 -0.01 -0.01 0.00 0.00 4 6 0.03 0.00 -0.03 -0.01 -0.03 0.01 -0.01 0.00 0.00 5 6 -0.06 0.02 -0.01 0.03 0.01 -0.11 0.03 0.00 0.00 6 6 -0.01 0.02 0.00 -0.05 0.00 0.11 -0.01 0.00 -0.01 7 1 0.00 0.05 -0.01 -0.26 -0.10 -0.05 -0.03 0.02 -0.02 8 1 0.25 0.02 -0.03 -0.17 0.02 0.44 -0.23 0.00 0.19 9 1 0.02 -0.07 -0.02 -0.01 -0.18 -0.11 0.02 -0.03 -0.02 10 1 -0.02 -0.07 0.02 0.01 -0.18 0.11 0.02 0.03 -0.02 11 1 -0.25 0.02 0.03 0.17 0.02 -0.44 -0.23 0.00 0.19 12 1 0.00 0.05 0.01 0.26 -0.10 0.05 -0.03 -0.02 -0.02 13 6 0.00 -0.22 0.00 0.00 -0.02 0.00 0.08 0.00 0.24 14 6 0.37 -0.03 0.19 -0.02 0.03 0.05 0.10 0.05 0.03 15 6 -0.37 -0.03 -0.19 0.02 0.03 -0.05 0.10 -0.05 0.03 16 1 0.00 0.30 0.00 0.00 -0.05 0.00 0.56 0.00 0.27 17 1 0.23 -0.23 0.11 -0.01 0.16 0.09 0.00 -0.22 -0.08 18 1 -0.23 -0.23 -0.11 0.01 0.16 -0.09 0.00 0.22 -0.08 19 1 0.00 0.12 0.00 0.00 0.07 0.00 -0.09 0.00 -0.34 20 8 -0.18 0.08 -0.11 0.00 0.00 -0.02 -0.11 0.05 -0.11 21 8 0.18 0.08 0.11 0.00 0.00 0.02 -0.11 -0.05 -0.11 22 1 0.04 -0.04 0.01 0.17 0.13 0.18 0.07 -0.14 0.03 23 1 -0.04 -0.04 -0.01 -0.17 0.13 -0.18 0.07 0.14 0.03 31 32 33 A A A Frequencies -- 1152.8560 1175.9776 1195.8851 Red. masses -- 1.0374 1.3438 1.7400 Frc consts -- 0.8123 1.0949 1.4661 IR Inten -- 1.5713 14.4072 112.9441 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.00 -0.01 0.00 -0.02 0.01 -0.01 0.02 2 6 0.00 0.02 0.00 0.04 0.00 0.01 -0.05 0.00 -0.01 3 6 0.00 0.02 -0.01 0.00 0.01 0.00 0.01 -0.02 0.00 4 6 0.00 -0.02 -0.01 0.00 -0.01 0.00 0.01 0.02 0.00 5 6 0.00 -0.02 0.00 0.04 0.00 0.01 -0.05 0.00 -0.01 6 6 -0.01 0.01 0.00 -0.01 0.00 -0.02 0.01 0.01 0.02 7 1 0.07 -0.13 0.04 -0.04 0.03 -0.03 -0.03 0.05 -0.01 8 1 -0.07 0.01 -0.30 -0.29 0.00 0.16 0.30 -0.01 -0.17 9 1 0.02 0.49 0.31 0.02 0.10 0.05 -0.03 -0.10 -0.05 10 1 0.02 -0.49 0.31 0.02 -0.10 0.05 -0.03 0.10 -0.05 11 1 -0.07 -0.01 -0.30 -0.29 0.00 0.16 0.30 0.01 -0.17 12 1 0.07 0.13 0.04 -0.04 -0.03 -0.03 -0.03 -0.05 -0.01 13 6 0.00 0.00 0.02 0.12 0.00 -0.06 0.13 0.00 0.00 14 6 0.01 0.00 0.00 0.00 0.01 -0.01 0.08 0.02 0.04 15 6 0.01 0.00 0.00 0.00 -0.01 -0.01 0.08 -0.02 0.04 16 1 0.05 0.00 0.02 -0.41 0.00 -0.12 -0.27 0.00 -0.06 17 1 -0.05 0.15 0.07 -0.02 -0.18 -0.09 -0.03 0.36 0.18 18 1 -0.05 -0.15 0.07 -0.02 0.18 -0.09 -0.03 -0.36 0.18 19 1 -0.02 0.00 -0.04 0.27 0.00 0.45 0.22 0.00 0.32 20 8 -0.01 0.01 -0.01 -0.04 -0.01 0.02 -0.09 0.01 -0.03 21 8 -0.01 -0.01 -0.01 -0.04 0.01 0.02 -0.09 -0.01 -0.03 22 1 0.06 -0.09 0.03 0.16 -0.23 0.08 -0.13 0.19 -0.06 23 1 0.06 0.09 0.03 0.16 0.23 0.08 -0.13 -0.19 -0.06 34 35 36 A A A Frequencies -- 1212.2290 1223.0207 1262.4159 Red. masses -- 1.2449 1.0643 1.2673 Frc consts -- 1.0779 0.9379 1.1899 IR Inten -- 2.6958 0.1543 0.1131 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.03 -0.01 0.00 0.00 0.00 -0.06 -0.01 0.04 2 6 -0.07 0.02 -0.02 0.00 0.00 0.00 0.07 0.00 -0.01 3 6 0.02 0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.01 4 6 0.02 -0.04 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 5 6 -0.07 -0.02 -0.02 0.00 0.00 0.00 -0.07 0.00 0.01 6 6 0.05 0.03 -0.01 0.00 0.00 0.00 0.06 -0.01 -0.04 7 1 -0.30 0.40 -0.15 0.00 -0.01 0.00 -0.06 0.30 -0.08 8 1 0.21 0.04 0.30 -0.01 0.00 0.04 -0.42 0.00 0.14 9 1 -0.04 0.22 0.13 0.00 -0.01 0.00 0.00 -0.03 -0.01 10 1 -0.04 -0.22 0.13 0.00 -0.01 0.00 0.00 -0.03 0.01 11 1 0.21 -0.04 0.30 0.01 0.00 -0.04 0.42 0.00 -0.14 12 1 -0.30 -0.40 -0.15 0.00 -0.01 0.00 0.06 0.30 0.08 13 6 -0.02 0.00 0.00 0.00 0.03 0.00 0.00 -0.01 0.00 14 6 0.01 -0.02 0.00 0.00 0.00 0.00 0.02 0.00 -0.03 15 6 0.01 0.02 0.00 0.00 0.00 0.00 -0.02 0.00 0.03 16 1 0.03 0.00 0.01 0.00 0.68 0.00 0.00 -0.01 0.00 17 1 0.02 0.02 0.01 -0.01 0.09 0.03 0.10 0.17 0.03 18 1 0.02 -0.02 0.01 0.01 0.09 -0.03 -0.10 0.17 -0.03 19 1 -0.03 0.00 -0.04 0.00 -0.71 0.00 0.00 0.02 0.00 20 8 0.01 0.00 0.00 -0.02 -0.02 0.03 0.00 0.00 -0.01 21 8 0.01 0.00 0.00 0.02 -0.02 -0.03 0.00 0.00 0.01 22 1 0.10 -0.06 0.05 0.00 0.01 0.00 0.09 -0.38 0.01 23 1 0.10 0.06 0.05 0.00 0.01 0.00 -0.09 -0.38 -0.01 37 38 39 A A A Frequencies -- 1271.8312 1284.1742 1326.5207 Red. masses -- 1.6789 1.3367 1.3868 Frc consts -- 1.6000 1.2988 1.4377 IR Inten -- 1.6237 0.8273 0.3986 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.04 0.04 -0.01 0.06 -0.01 0.03 -0.01 2 6 0.03 0.05 -0.10 -0.09 0.01 -0.02 0.00 0.01 -0.04 3 6 -0.01 0.04 0.02 0.01 -0.01 0.02 0.00 0.00 0.02 4 6 -0.01 -0.04 0.02 -0.01 -0.01 -0.02 0.00 0.00 -0.02 5 6 0.03 -0.05 -0.10 0.09 0.01 0.02 0.00 0.01 0.04 6 6 -0.01 0.01 0.04 -0.04 -0.01 -0.06 0.01 0.03 0.01 7 1 0.15 -0.10 0.06 -0.17 0.42 -0.09 0.13 -0.18 0.06 8 1 0.14 0.06 0.22 0.38 0.02 0.26 0.20 0.02 0.13 9 1 0.04 0.20 0.13 0.00 -0.02 0.02 0.00 -0.03 0.01 10 1 0.04 -0.20 0.13 0.00 -0.02 -0.02 0.00 -0.03 -0.01 11 1 0.14 -0.06 0.22 -0.38 0.02 -0.26 -0.20 0.02 -0.13 12 1 0.15 0.10 0.06 0.17 0.42 0.09 -0.13 -0.18 -0.06 13 6 0.03 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 14 6 -0.04 0.10 0.03 -0.01 0.00 0.00 0.03 -0.08 -0.07 15 6 -0.04 -0.10 0.03 0.01 0.00 0.00 -0.03 -0.08 0.07 16 1 -0.04 0.00 -0.01 0.00 0.00 0.00 0.00 -0.20 0.00 17 1 0.19 -0.24 -0.13 -0.11 -0.03 0.00 -0.01 0.56 0.20 18 1 0.19 0.24 -0.13 0.11 -0.03 0.00 0.01 0.56 -0.20 19 1 0.05 0.00 0.07 0.00 0.00 0.00 0.00 -0.04 0.00 20 8 0.00 -0.01 0.00 0.00 0.00 0.01 -0.01 0.02 -0.01 21 8 0.00 0.01 0.00 0.00 0.00 -0.01 0.01 0.02 0.01 22 1 -0.27 0.32 -0.14 0.11 -0.19 0.02 0.01 0.01 0.01 23 1 -0.27 -0.32 -0.14 -0.11 -0.19 -0.02 -0.01 0.01 -0.01 40 41 42 A A A Frequencies -- 1344.2450 1357.9295 1359.2498 Red. masses -- 1.3238 1.2299 1.4596 Frc consts -- 1.4094 1.3362 1.5888 IR Inten -- 0.2701 2.5664 0.3597 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.07 -0.03 -0.02 0.07 -0.01 0.04 -0.04 0.02 2 6 -0.01 -0.01 -0.02 -0.03 -0.02 0.00 0.04 0.01 -0.10 3 6 0.00 -0.04 -0.04 0.00 0.00 0.01 0.00 -0.03 0.02 4 6 0.00 -0.04 0.04 0.00 0.00 0.01 0.00 -0.03 -0.02 5 6 0.01 -0.01 0.02 -0.03 0.02 0.00 -0.04 0.01 0.10 6 6 0.06 0.07 0.03 -0.02 -0.07 -0.01 -0.04 -0.04 -0.02 7 1 0.20 -0.27 0.09 0.15 -0.16 0.07 0.01 0.00 0.00 8 1 0.09 0.00 0.26 0.22 -0.01 0.13 -0.19 0.03 0.42 9 1 0.01 0.26 0.17 0.00 0.00 0.01 0.00 0.09 0.10 10 1 -0.01 0.26 -0.17 0.00 0.00 0.01 0.00 0.09 -0.10 11 1 -0.09 0.00 -0.26 0.22 0.01 0.13 0.19 0.03 -0.42 12 1 -0.20 -0.27 -0.09 0.15 0.16 0.07 -0.01 0.00 0.00 13 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 14 6 0.01 0.03 0.01 -0.04 -0.03 0.01 0.05 0.02 -0.03 15 6 -0.01 0.03 -0.01 -0.04 0.03 0.01 -0.05 0.02 0.03 16 1 0.00 0.09 0.00 0.00 0.00 0.00 0.00 0.11 0.00 17 1 -0.10 -0.16 -0.06 0.52 0.11 0.03 -0.24 -0.09 -0.05 18 1 0.10 -0.16 0.06 0.52 -0.11 0.03 0.24 -0.09 0.05 19 1 0.00 0.06 0.00 0.02 0.00 0.02 0.00 0.16 0.00 20 8 0.01 -0.01 0.01 -0.01 0.02 -0.02 0.01 -0.01 0.02 21 8 -0.01 -0.01 -0.01 -0.01 -0.02 -0.02 -0.01 -0.01 -0.02 22 1 0.20 -0.31 0.11 0.19 -0.20 0.12 -0.20 0.33 -0.11 23 1 -0.20 -0.31 -0.11 0.19 0.20 0.12 0.20 0.33 0.11 43 44 45 A A A Frequencies -- 1369.1238 1377.1693 1416.8267 Red. masses -- 1.2694 1.4328 1.4796 Frc consts -- 1.4020 1.6011 1.7499 IR Inten -- 0.0054 2.1173 1.6948 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 0.01 -0.01 0.05 -0.01 0.02 -0.05 -0.01 2 6 -0.01 0.02 -0.02 -0.06 0.00 0.02 0.01 0.04 0.11 3 6 0.00 -0.04 -0.06 0.00 -0.01 0.00 0.00 -0.01 -0.02 4 6 0.00 -0.04 0.06 0.00 0.01 0.00 0.00 0.01 -0.02 5 6 0.01 0.02 0.02 -0.06 0.00 0.02 0.01 -0.04 0.11 6 6 -0.02 -0.02 -0.01 -0.01 -0.05 -0.01 0.02 0.05 -0.01 7 1 -0.04 0.05 -0.01 0.08 -0.10 0.05 -0.16 0.20 -0.09 8 1 -0.01 0.02 0.13 0.41 0.00 -0.13 0.01 0.03 -0.41 9 1 0.02 0.31 0.19 -0.01 -0.02 -0.01 0.00 -0.02 -0.04 10 1 -0.02 0.31 -0.19 -0.01 0.02 -0.01 0.00 0.02 -0.04 11 1 0.01 0.02 -0.13 0.41 0.00 -0.13 0.01 -0.03 -0.41 12 1 0.04 0.05 0.01 0.08 0.10 0.05 -0.16 -0.20 -0.09 13 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 14 6 -0.05 0.00 0.02 0.03 0.10 -0.01 -0.04 0.06 0.00 15 6 0.05 0.00 -0.02 0.03 -0.10 -0.01 -0.04 -0.06 0.00 16 1 0.00 -0.17 0.00 0.00 0.00 0.00 0.02 0.00 0.00 17 1 0.53 0.02 -0.02 -0.31 -0.29 -0.16 0.42 -0.18 -0.13 18 1 -0.53 0.02 0.02 -0.31 0.29 -0.16 0.42 0.18 -0.13 19 1 0.00 -0.20 0.00 0.01 0.00 0.01 0.03 0.00 0.05 20 8 -0.03 0.02 -0.03 0.01 -0.02 0.02 -0.01 0.00 -0.01 21 8 0.03 0.02 0.03 0.01 0.02 0.02 -0.01 0.00 -0.01 22 1 -0.07 0.11 -0.05 0.17 -0.18 0.09 -0.03 0.07 0.01 23 1 0.07 0.11 0.05 0.17 0.18 0.09 -0.03 -0.07 0.01 46 47 48 A A A Frequencies -- 1429.9340 1457.1110 1517.7675 Red. masses -- 1.6319 1.2830 1.0785 Frc consts -- 1.9660 1.6049 1.4638 IR Inten -- 0.5457 10.9669 0.4948 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.00 0.00 0.00 0.00 -0.04 -0.04 -0.02 2 6 0.01 0.04 0.09 -0.01 0.00 -0.01 -0.01 -0.01 -0.01 3 6 -0.01 -0.05 -0.11 0.00 0.00 0.00 0.00 0.00 0.01 4 6 0.01 -0.05 0.11 0.00 0.00 0.00 0.00 0.00 -0.01 5 6 -0.01 0.04 -0.09 0.01 0.00 0.01 0.01 -0.01 0.01 6 6 -0.01 -0.03 0.00 0.00 0.00 0.00 0.04 -0.04 0.02 7 1 -0.08 0.19 -0.07 -0.01 -0.02 0.01 0.42 0.24 -0.13 8 1 0.00 0.04 -0.23 0.04 0.00 -0.01 0.01 -0.01 0.01 9 1 0.01 0.39 0.18 0.00 -0.02 -0.01 0.00 -0.03 -0.01 10 1 -0.01 0.39 -0.18 0.00 -0.02 0.01 0.00 -0.03 0.01 11 1 0.00 0.04 0.23 -0.04 0.00 0.01 -0.01 -0.01 -0.01 12 1 0.08 0.19 0.07 0.01 -0.02 -0.01 -0.42 0.24 0.13 13 6 0.00 -0.01 0.00 0.00 -0.12 0.00 0.00 0.00 0.00 14 6 0.04 -0.04 -0.01 -0.05 -0.02 -0.01 -0.01 0.00 0.00 15 6 -0.04 -0.04 0.01 0.05 -0.02 0.01 0.01 0.00 0.00 16 1 0.00 0.11 0.00 0.00 0.71 0.00 0.00 0.02 0.00 17 1 -0.35 0.18 0.10 0.21 0.08 0.01 0.04 -0.01 -0.01 18 1 0.35 0.18 -0.10 -0.21 0.08 -0.01 -0.04 -0.01 0.01 19 1 0.00 0.13 0.00 0.00 0.60 0.00 0.00 0.01 0.00 20 8 0.01 0.00 0.01 0.03 0.01 0.02 0.00 0.00 0.00 21 8 -0.01 0.00 -0.01 -0.03 0.01 -0.02 0.00 0.00 0.00 22 1 -0.01 0.07 0.04 -0.02 0.00 -0.03 0.13 0.24 0.41 23 1 0.01 0.07 -0.04 0.02 0.00 0.03 -0.13 0.24 -0.41 49 50 51 A A A Frequencies -- 1536.8574 1580.6846 1693.7268 Red. masses -- 1.0948 1.0964 5.6934 Frc consts -- 1.5235 1.6140 9.6229 IR Inten -- 3.5014 4.5871 1.2299 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.04 -0.02 0.00 0.00 0.00 -0.01 0.01 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 3 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.45 0.05 4 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.45 0.05 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 6 6 -0.04 0.04 -0.02 0.00 0.00 0.00 -0.01 -0.01 0.00 7 1 0.42 0.24 -0.14 0.01 0.00 0.00 0.07 0.00 -0.01 8 1 -0.02 -0.01 0.01 0.00 0.00 0.01 -0.02 -0.07 -0.28 9 1 0.00 0.00 0.01 0.00 0.00 0.00 -0.03 -0.12 -0.41 10 1 0.00 0.00 0.01 0.00 0.00 0.00 -0.03 0.12 -0.41 11 1 -0.02 0.01 0.01 0.00 0.00 0.01 -0.02 0.07 -0.28 12 1 0.42 -0.24 -0.14 0.01 0.00 0.00 0.07 0.00 -0.01 13 6 0.00 0.00 0.00 -0.07 0.00 -0.05 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.01 0.00 0.00 0.02 -0.01 0.00 15 6 0.00 0.00 0.00 0.01 0.00 0.00 0.02 0.01 0.00 16 1 -0.01 0.00 0.00 0.70 0.00 0.05 -0.04 0.00 0.00 17 1 -0.03 0.01 0.00 -0.02 0.01 0.01 -0.05 0.02 0.01 18 1 -0.03 -0.01 0.00 -0.02 -0.01 0.01 -0.05 -0.02 0.01 19 1 0.00 0.00 -0.01 0.16 0.00 0.69 -0.01 0.00 -0.05 20 8 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 22 1 0.12 0.24 0.41 0.00 0.00 0.00 0.03 0.00 0.06 23 1 0.12 -0.24 0.41 0.00 0.00 0.00 0.03 0.00 0.06 52 53 54 A A A Frequencies -- 3017.0880 3042.4304 3046.0036 Red. masses -- 1.0618 1.0765 1.0772 Frc consts -- 5.6946 5.8711 5.8888 IR Inten -- 105.7822 1.1454 32.8094 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 -0.02 -0.03 0.01 0.02 0.03 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 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 -0.01 0.00 6 6 0.00 0.00 0.00 0.01 -0.02 0.03 -0.01 0.02 -0.03 7 1 0.00 0.00 0.00 0.02 0.17 0.46 -0.02 -0.15 -0.42 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.08 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.08 0.00 12 1 0.00 0.00 0.00 -0.02 0.17 -0.46 0.02 -0.15 0.42 13 6 -0.02 0.00 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.02 -0.04 0.00 0.02 -0.04 15 6 0.00 0.00 0.00 0.00 0.02 0.04 0.00 0.02 0.04 16 1 -0.12 0.00 0.92 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 -0.01 0.04 0.04 -0.18 0.44 0.03 -0.19 0.47 18 1 0.00 0.01 0.04 -0.04 -0.18 -0.44 -0.03 -0.19 -0.47 19 1 0.33 0.00 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.13 0.06 -0.10 -0.14 -0.06 0.10 23 1 0.00 0.00 0.00 -0.13 0.06 0.10 0.14 -0.06 -0.10 55 56 57 A A A Frequencies -- 3055.9056 3061.7888 3075.8392 Red. masses -- 1.0734 1.0793 1.1053 Frc consts -- 5.9061 5.9611 6.1612 IR Inten -- 6.0202 102.5443 88.4807 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 -0.03 -0.01 -0.02 -0.02 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.01 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 -0.01 0.00 0.00 0.00 0.00 6 6 -0.02 0.02 -0.03 -0.01 0.02 -0.02 0.00 0.00 0.00 7 1 0.02 0.18 0.49 0.01 0.12 0.33 0.00 -0.01 -0.02 8 1 0.00 -0.02 0.00 0.00 -0.14 0.00 0.00 0.05 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.02 0.00 0.00 0.14 0.00 0.00 -0.05 0.00 12 1 0.02 -0.18 0.49 0.01 -0.12 0.33 0.00 0.01 -0.02 13 6 0.00 0.00 -0.01 -0.01 0.00 0.01 -0.08 0.00 0.05 14 6 0.00 -0.01 0.03 0.00 0.02 -0.04 0.00 0.00 0.01 15 6 0.00 0.01 0.03 0.00 -0.02 -0.04 0.00 0.00 0.01 16 1 0.00 0.00 0.05 0.01 0.00 -0.10 0.02 0.00 -0.31 17 1 -0.03 0.16 -0.37 0.04 -0.21 0.50 -0.01 0.05 -0.12 18 1 -0.03 -0.16 -0.37 0.04 0.21 0.50 -0.01 -0.05 -0.12 19 1 -0.06 0.00 0.02 0.16 0.00 -0.04 0.89 0.00 -0.25 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.18 0.07 -0.12 0.15 0.06 -0.10 -0.02 -0.01 0.01 23 1 0.18 -0.07 -0.12 0.15 -0.06 -0.10 -0.02 0.01 0.01 58 59 60 A A A Frequencies -- 3093.4876 3098.4028 3099.9982 Red. masses -- 1.0977 1.0875 1.0885 Frc consts -- 6.1893 6.1509 6.1629 IR Inten -- 3.4495 68.3982 10.5910 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.01 -0.04 -0.02 -0.01 0.02 0.00 0.00 -0.01 2 6 0.00 -0.03 0.00 0.00 -0.05 0.00 0.00 -0.06 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 -0.03 0.00 0.00 -0.05 0.00 0.00 0.06 0.00 6 6 -0.04 0.01 0.04 0.02 -0.01 -0.02 0.00 0.00 -0.01 7 1 0.02 0.08 0.22 0.00 -0.02 -0.05 0.01 0.04 0.12 8 1 0.00 0.30 -0.01 -0.01 0.63 -0.02 -0.01 0.68 -0.02 9 1 0.00 -0.01 0.02 0.00 -0.03 0.04 0.00 -0.03 0.03 10 1 0.00 -0.01 -0.02 0.00 -0.03 -0.04 0.00 0.03 0.03 11 1 0.00 0.30 0.01 0.01 0.63 0.02 -0.01 -0.68 -0.02 12 1 -0.02 0.08 -0.22 0.00 -0.02 0.05 0.01 -0.04 0.12 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 17 1 0.00 0.01 -0.03 0.00 0.02 -0.05 0.00 -0.04 0.10 18 1 0.00 0.01 0.03 0.00 0.02 0.05 0.00 0.04 0.10 19 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 0.01 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.47 -0.21 0.30 0.24 0.10 -0.15 -0.03 -0.01 0.02 23 1 0.47 -0.21 -0.30 -0.24 0.10 0.15 -0.03 0.01 0.02 61 62 63 A A A Frequencies -- 3113.2457 3185.5564 3207.7025 Red. masses -- 1.1002 1.0858 1.1018 Frc consts -- 6.2830 6.4917 6.6795 IR Inten -- 45.5178 7.6400 26.1226 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.01 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.03 -0.05 0.00 0.04 -0.05 4 6 0.00 0.00 0.00 0.00 0.03 0.05 0.00 -0.04 -0.05 5 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.04 -0.01 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.02 0.10 0.26 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 -0.09 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 9 1 0.00 0.01 -0.01 0.04 -0.39 0.58 0.04 -0.40 0.58 10 1 0.00 -0.01 -0.01 -0.04 -0.39 -0.58 0.04 0.40 0.58 11 1 0.00 0.09 0.00 0.00 -0.05 0.00 0.00 0.04 0.00 12 1 0.02 -0.10 0.26 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 17 1 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.51 -0.23 0.32 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.51 0.23 0.32 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 884.379761552.735911703.80575 X 0.99968 0.00000 0.02522 Y 0.00000 1.00000 0.00000 Z -0.02522 0.00000 0.99968 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09794 0.05578 0.05084 Rotational constants (GHZ): 2.04069 1.16230 1.05924 Zero-point vibrational energy 525096.7 (Joules/Mol) 125.50111 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 117.99 258.81 318.91 320.96 490.35 (Kelvin) 502.71 587.53 694.66 817.80 922.74 939.29 1055.94 1070.92 1139.04 1169.13 1200.96 1236.47 1245.72 1318.23 1380.94 1397.58 1435.24 1438.23 1443.44 1489.16 1511.61 1519.18 1595.17 1604.00 1640.85 1658.70 1691.97 1720.61 1744.12 1759.65 1816.33 1829.88 1847.64 1908.57 1934.07 1953.76 1955.65 1969.86 1981.44 2038.50 2057.35 2096.46 2183.73 2211.19 2274.25 2436.89 4340.91 4377.37 4382.51 4396.76 4405.23 4425.44 4450.83 4457.91 4460.20 4479.26 4583.30 4615.16 Zero-point correction= 0.199999 (Hartree/Particle) Thermal correction to Energy= 0.208132 Thermal correction to Enthalpy= 0.209076 Thermal correction to Gibbs Free Energy= 0.167018 Sum of electronic and zero-point Energies= -500.385711 Sum of electronic and thermal Energies= -500.377578 Sum of electronic and thermal Enthalpies= -500.376634 Sum of electronic and thermal Free Energies= -500.418691 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 130.605 33.798 88.518 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.238 Vibrational 128.827 27.837 18.312 Vibration 1 0.600 1.961 3.842 Vibration 2 0.629 1.867 2.330 Vibration 3 0.648 1.808 1.946 Vibration 4 0.649 1.806 1.934 Vibration 5 0.720 1.594 1.208 Vibration 6 0.727 1.576 1.169 Vibration 7 0.773 1.452 0.932 Vibration 8 0.839 1.288 0.703 Vibration 9 0.924 1.100 0.507 Q Log10(Q) Ln(Q) Total Bot 0.150356D-76 -76.822880 -176.891218 Total V=0 0.147899D+16 15.169965 34.930136 Vib (Bot) 0.372491D-90 -90.428884 -208.220200 Vib (Bot) 1 0.251039D+01 0.399742 0.920439 Vib (Bot) 2 0.111663D+01 0.047911 0.110319 Vib (Bot) 3 0.891765D+00 -0.049750 -0.114553 Vib (Bot) 4 0.885541D+00 -0.052791 -0.121556 Vib (Bot) 5 0.544554D+00 -0.263959 -0.607788 Vib (Bot) 6 0.528246D+00 -0.277164 -0.638193 Vib (Bot) 7 0.433785D+00 -0.362726 -0.835207 Vib (Bot) 8 0.345566D+00 -0.461469 -1.062571 Vib (Bot) 9 0.271198D+00 -0.566714 -1.304908 Vib (V=0) 0.366405D+02 1.563961 3.601154 Vib (V=0) 1 0.305970D+01 0.485679 1.118317 Vib (V=0) 2 0.172347D+01 0.236403 0.544338 Vib (V=0) 3 0.152237D+01 0.182521 0.420270 Vib (V=0) 4 0.151695D+01 0.180971 0.416701 Vib (V=0) 5 0.123928D+01 0.093170 0.214533 Vib (V=0) 6 0.122735D+01 0.088970 0.204861 Vib (V=0) 7 0.116194D+01 0.065185 0.150094 Vib (V=0) 8 0.110780D+01 0.044460 0.102373 Vib (V=0) 9 0.106881D+01 0.028902 0.066549 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.547551D+06 5.738425 13.213211 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000011647 -0.000031739 0.000011120 2 6 0.000002099 -0.000024196 -0.000058784 3 6 0.000001433 0.000043675 0.000021309 4 6 0.000001438 -0.000043678 0.000021312 5 6 0.000002096 0.000024199 -0.000058789 6 6 -0.000011648 0.000031738 0.000011121 7 1 0.000003068 0.000002712 0.000004390 8 1 0.000002361 0.000015247 0.000005307 9 1 0.000001159 -0.000010977 0.000005545 10 1 0.000001159 0.000010978 0.000005545 11 1 0.000002361 -0.000015247 0.000005308 12 1 0.000003069 -0.000002713 0.000004391 13 6 -0.000004549 -0.000000003 -0.000061627 14 6 -0.000055659 -0.000082391 -0.000014471 15 6 -0.000055659 0.000082389 -0.000014466 16 1 0.000010340 0.000000001 -0.000002745 17 1 -0.000008484 -0.000007030 0.000005054 18 1 -0.000008484 0.000007028 0.000005055 19 1 0.000015847 -0.000000001 0.000024732 20 8 0.000045093 -0.000011838 0.000043996 21 8 0.000045097 0.000011842 0.000043990 22 1 0.000009755 0.000003297 -0.000003648 23 1 0.000009755 -0.000003296 -0.000003648 ------------------------------------------------------------------- Cartesian Forces: Max 0.000082391 RMS 0.000026919 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000067071 RMS 0.000011624 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00161 0.00354 0.00463 0.01043 0.01355 Eigenvalues --- 0.01947 0.02189 0.02607 0.02745 0.03355 Eigenvalues --- 0.03885 0.04075 0.04079 0.04212 0.04365 Eigenvalues --- 0.04564 0.04954 0.05620 0.06003 0.06334 Eigenvalues --- 0.06823 0.06829 0.07810 0.08035 0.08549 Eigenvalues --- 0.08626 0.08783 0.09606 0.09856 0.10490 Eigenvalues --- 0.10781 0.11099 0.11203 0.11524 0.12400 Eigenvalues --- 0.17089 0.17400 0.19644 0.20341 0.22136 Eigenvalues --- 0.22976 0.24103 0.24615 0.24667 0.27060 Eigenvalues --- 0.27549 0.29844 0.30186 0.31517 0.32399 Eigenvalues --- 0.32905 0.32976 0.33282 0.33620 0.33934 Eigenvalues --- 0.34005 0.34076 0.34309 0.35093 0.35993 Eigenvalues --- 0.36087 0.40009 0.53273 Angle between quadratic step and forces= 65.22 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00015524 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94281 -0.00001 0.00000 -0.00005 -0.00005 2.94276 R2 2.94038 0.00002 0.00000 0.00012 0.00012 2.94050 R3 2.07388 0.00000 0.00000 -0.00001 -0.00001 2.07387 R4 2.06762 -0.00001 0.00000 -0.00004 -0.00004 2.06758 R5 2.85542 0.00003 0.00000 0.00014 0.00014 2.85556 R6 2.06725 -0.00002 0.00000 -0.00005 -0.00005 2.06721 R7 2.92779 -0.00001 0.00000 -0.00009 -0.00009 2.92769 R8 2.52987 -0.00003 0.00000 -0.00005 -0.00005 2.52982 R9 2.05347 0.00001 0.00000 0.00003 0.00003 2.05350 R10 2.85542 0.00003 0.00000 0.00014 0.00014 2.85556 R11 2.05347 0.00001 0.00000 0.00003 0.00003 2.05350 R12 2.94281 -0.00001 0.00000 -0.00005 -0.00005 2.94276 R13 2.06725 -0.00002 0.00000 -0.00005 -0.00005 2.06721 R14 2.92779 -0.00001 0.00000 -0.00009 -0.00009 2.92769 R15 2.07388 0.00000 0.00000 -0.00001 -0.00001 2.07387 R16 2.06762 -0.00001 0.00000 -0.00004 -0.00004 2.06758 R17 2.07822 0.00000 0.00000 0.00003 0.00003 2.07824 R18 2.07257 0.00001 0.00000 0.00005 0.00005 2.07262 R19 2.67119 -0.00002 0.00000 -0.00009 -0.00009 2.67110 R20 2.67119 -0.00002 0.00000 -0.00009 -0.00009 2.67110 R21 2.93627 -0.00007 0.00000 -0.00041 -0.00041 2.93587 R22 2.07314 -0.00001 0.00000 -0.00002 -0.00002 2.07312 R23 2.69280 0.00006 0.00000 0.00021 0.00021 2.69301 R24 2.07314 -0.00001 0.00000 -0.00002 -0.00002 2.07312 R25 2.69280 0.00006 0.00000 0.00021 0.00021 2.69301 A1 1.90891 -0.00001 0.00000 -0.00003 -0.00003 1.90889 A2 1.91181 0.00000 0.00000 0.00000 0.00000 1.91181 A3 1.90632 0.00000 0.00000 0.00002 0.00002 1.90633 A4 1.93463 0.00000 0.00000 -0.00004 -0.00004 1.93459 A5 1.93697 0.00001 0.00000 0.00001 0.00001 1.93698 A6 1.86458 0.00000 0.00000 0.00004 0.00004 1.86462 A7 1.88949 0.00000 0.00000 -0.00003 -0.00003 1.88946 A8 1.93852 0.00000 0.00000 0.00007 0.00007 1.93859 A9 1.85139 0.00000 0.00000 0.00008 0.00008 1.85147 A10 1.96494 0.00000 0.00000 -0.00007 -0.00007 1.96487 A11 1.89952 -0.00001 0.00000 -0.00007 -0.00007 1.89946 A12 1.91607 0.00000 0.00000 0.00003 0.00003 1.91609 A13 1.99736 0.00000 0.00000 -0.00002 -0.00002 1.99734 A14 2.12079 0.00000 0.00000 -0.00007 -0.00007 2.12072 A15 2.16503 0.00001 0.00000 0.00009 0.00009 2.16512 A16 1.99736 0.00000 0.00000 -0.00002 -0.00002 1.99734 A17 2.16503 0.00001 0.00000 0.00009 0.00009 2.16512 A18 2.12079 0.00000 0.00000 -0.00007 -0.00007 2.12072 A19 1.88949 0.00000 0.00000 -0.00003 -0.00003 1.88946 A20 1.96494 0.00000 0.00000 -0.00007 -0.00007 1.96487 A21 1.89952 -0.00001 0.00000 -0.00007 -0.00007 1.89946 A22 1.93852 0.00000 0.00000 0.00007 0.00007 1.93859 A23 1.85139 0.00000 0.00000 0.00008 0.00008 1.85147 A24 1.91607 0.00000 0.00000 0.00003 0.00003 1.91609 A25 1.90891 -0.00001 0.00000 -0.00003 -0.00003 1.90889 A26 1.93463 0.00000 0.00000 -0.00004 -0.00004 1.93459 A27 1.93697 0.00001 0.00000 0.00001 0.00001 1.93698 A28 1.91181 0.00000 0.00000 0.00000 0.00000 1.91181 A29 1.90632 0.00000 0.00000 0.00002 0.00002 1.90633 A30 1.86458 0.00000 0.00000 0.00004 0.00004 1.86462 A31 1.92123 -0.00002 0.00000 -0.00026 -0.00026 1.92097 A32 1.92907 0.00000 0.00000 -0.00006 -0.00006 1.92901 A33 1.92907 0.00000 0.00000 -0.00006 -0.00006 1.92901 A34 1.89905 0.00002 0.00000 0.00015 0.00015 1.89920 A35 1.89905 0.00002 0.00000 0.00015 0.00015 1.89920 A36 1.88556 -0.00002 0.00000 0.00008 0.00008 1.88564 A37 1.91146 0.00001 0.00000 0.00007 0.00007 1.91154 A38 1.90861 -0.00001 0.00000 -0.00002 -0.00002 1.90859 A39 1.98533 0.00000 0.00000 -0.00011 -0.00011 1.98521 A40 1.95471 0.00000 0.00000 -0.00002 -0.00002 1.95468 A41 1.83122 0.00000 0.00000 0.00005 0.00005 1.83128 A42 1.87229 0.00001 0.00000 0.00003 0.00003 1.87232 A43 1.91146 0.00001 0.00000 0.00007 0.00007 1.91154 A44 1.90861 -0.00001 0.00000 -0.00002 -0.00002 1.90859 A45 1.98532 0.00000 0.00000 -0.00011 -0.00011 1.98521 A46 1.95471 0.00000 0.00000 -0.00002 -0.00002 1.95468 A47 1.83122 0.00000 0.00000 0.00005 0.00005 1.83128 A48 1.87229 0.00001 0.00000 0.00003 0.00003 1.87232 A49 1.89817 0.00001 0.00000 0.00006 0.00006 1.89823 A50 1.89817 0.00001 0.00000 0.00006 0.00006 1.89823 D1 0.95471 0.00001 0.00000 0.00007 0.00007 0.95477 D2 3.12044 0.00000 0.00000 0.00000 0.00000 3.12044 D3 -1.08160 0.00001 0.00000 0.00012 0.00012 -1.08148 D4 3.07828 0.00000 0.00000 0.00000 0.00000 3.07828 D5 -1.03918 0.00000 0.00000 -0.00006 -0.00006 -1.03924 D6 1.04197 0.00000 0.00000 0.00005 0.00005 1.04202 D7 -1.16828 0.00000 0.00000 0.00006 0.00006 -1.16822 D8 0.99745 0.00000 0.00000 0.00000 0.00000 0.99744 D9 3.07860 0.00000 0.00000 0.00011 0.00011 3.07871 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 2.10975 0.00000 0.00000 -0.00004 -0.00004 2.10971 D12 -2.10440 0.00000 0.00000 -0.00001 -0.00001 -2.10441 D13 -2.10975 0.00000 0.00000 0.00004 0.00004 -2.10971 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 2.06904 0.00000 0.00000 0.00003 0.00003 2.06907 D16 2.10440 0.00000 0.00000 0.00001 0.00001 2.10441 D17 -2.06904 0.00000 0.00000 -0.00003 -0.00003 -2.06907 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 -1.00791 -0.00001 0.00000 -0.00007 -0.00007 -1.00798 D20 2.13453 0.00000 0.00000 -0.00005 -0.00005 2.13448 D21 3.12545 -0.00001 0.00000 -0.00009 -0.00009 3.12536 D22 -0.01529 0.00000 0.00000 -0.00007 -0.00007 -0.01536 D23 0.99704 -0.00001 0.00000 -0.00003 -0.00003 0.99702 D24 -2.14370 0.00000 0.00000 -0.00001 -0.00001 -2.14371 D25 1.08329 0.00000 0.00000 -0.00005 -0.00005 1.08324 D26 -1.06475 0.00000 0.00000 -0.00006 -0.00006 -1.06481 D27 3.12585 0.00000 0.00000 0.00000 0.00000 3.12585 D28 -0.94625 0.00000 0.00000 -0.00003 -0.00003 -0.94628 D29 -3.09430 0.00000 0.00000 -0.00003 -0.00003 -3.09433 D30 1.09630 0.00000 0.00000 0.00002 0.00002 1.09633 D31 -3.10406 0.00000 0.00000 0.00009 0.00009 -3.10397 D32 1.03108 0.00000 0.00000 0.00008 0.00008 1.03116 D33 -1.06150 0.00000 0.00000 0.00014 0.00014 -1.06137 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 -3.14072 0.00000 0.00000 0.00002 0.00002 -3.14070 D36 3.14072 0.00000 0.00000 -0.00002 -0.00002 3.14070 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 1.00791 0.00001 0.00000 0.00007 0.00007 1.00798 D39 -3.12545 0.00001 0.00000 0.00009 0.00009 -3.12536 D40 -0.99704 0.00001 0.00000 0.00003 0.00003 -0.99702 D41 -2.13453 0.00000 0.00000 0.00005 0.00005 -2.13448 D42 0.01529 0.00000 0.00000 0.00007 0.00007 0.01536 D43 2.14370 0.00000 0.00000 0.00001 0.00001 2.14371 D44 -0.95471 -0.00001 0.00000 -0.00007 -0.00007 -0.95477 D45 -3.07828 0.00000 0.00000 0.00000 0.00000 -3.07828 D46 1.16828 0.00000 0.00000 -0.00006 -0.00006 1.16822 D47 -3.12044 0.00000 0.00000 0.00000 0.00000 -3.12044 D48 1.03918 0.00000 0.00000 0.00006 0.00006 1.03924 D49 -0.99745 0.00000 0.00000 0.00000 0.00000 -0.99744 D50 1.08160 -0.00001 0.00000 -0.00012 -0.00012 1.08148 D51 -1.04197 0.00000 0.00000 -0.00005 -0.00005 -1.04202 D52 -3.07860 0.00000 0.00000 -0.00011 -0.00011 -3.07871 D53 0.94625 0.00000 0.00000 0.00003 0.00003 0.94628 D54 3.09430 0.00000 0.00000 0.00003 0.00003 3.09433 D55 -1.09630 0.00000 0.00000 -0.00002 -0.00002 -1.09633 D56 -1.08329 0.00000 0.00000 0.00005 0.00005 -1.08324 D57 1.06475 0.00000 0.00000 0.00006 0.00006 1.06481 D58 -3.12585 0.00000 0.00000 0.00000 0.00000 -3.12585 D59 3.10406 0.00000 0.00000 -0.00009 -0.00009 3.10397 D60 -1.03108 0.00000 0.00000 -0.00008 -0.00008 -1.03116 D61 1.06150 0.00000 0.00000 -0.00013 -0.00013 1.06137 D62 -1.73774 0.00000 0.00000 -0.00065 -0.00065 -1.73839 D63 2.43389 0.00001 0.00000 -0.00039 -0.00039 2.43351 D64 0.37487 -0.00001 0.00000 -0.00070 -0.00070 0.37417 D65 1.73774 0.00000 0.00000 0.00065 0.00065 1.73839 D66 -2.43389 -0.00001 0.00000 0.00039 0.00039 -2.43351 D67 -0.37487 0.00001 0.00000 0.00070 0.00070 -0.37417 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 2.12051 0.00000 0.00000 0.00001 0.00001 2.12052 D70 -2.13731 0.00000 0.00000 0.00006 0.00006 -2.13724 D71 -2.12051 0.00000 0.00000 -0.00001 -0.00001 -2.12052 D72 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D73 2.02537 0.00000 0.00000 0.00005 0.00005 2.02542 D74 2.13731 0.00000 0.00000 -0.00006 -0.00006 2.13724 D75 -2.02537 0.00000 0.00000 -0.00005 -0.00005 -2.02542 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 1.86415 0.00001 0.00000 0.00048 0.00048 1.86462 D78 -0.22452 0.00000 0.00000 0.00042 0.00042 -0.22410 D79 -2.30603 0.00001 0.00000 0.00040 0.00040 -2.30562 D80 -1.86415 -0.00001 0.00000 -0.00048 -0.00048 -1.86462 D81 0.22452 0.00000 0.00000 -0.00041 -0.00041 0.22410 D82 2.30603 -0.00001 0.00000 -0.00040 -0.00040 2.30562 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001321 0.001800 YES RMS Displacement 0.000155 0.001200 YES Predicted change in Energy=-6.168453D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5573 -DE/DX = 0.0 ! ! R2 R(1,6) 1.556 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0974 -DE/DX = 0.0 ! ! R4 R(1,22) 1.0941 -DE/DX = 0.0 ! ! R5 R(2,3) 1.511 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0939 -DE/DX = 0.0 ! ! R7 R(2,15) 1.5493 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3387 -DE/DX = 0.0 ! ! R9 R(3,9) 1.0866 -DE/DX = 0.0 ! ! R10 R(4,5) 1.511 -DE/DX = 0.0 ! ! R11 R(4,10) 1.0866 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5573 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0939 -DE/DX = 0.0 ! ! R14 R(5,14) 1.5493 -DE/DX = 0.0 ! ! R15 R(6,12) 1.0974 -DE/DX = 0.0 ! ! R16 R(6,23) 1.0941 -DE/DX = 0.0 ! ! R17 R(13,16) 1.0997 -DE/DX = 0.0 ! ! R18 R(13,19) 1.0968 -DE/DX = 0.0 ! ! R19 R(13,20) 1.4135 -DE/DX = 0.0 ! ! R20 R(13,21) 1.4135 -DE/DX = 0.0 ! ! R21 R(14,15) 1.5538 -DE/DX = -0.0001 ! ! R22 R(14,17) 1.0971 -DE/DX = 0.0 ! ! R23 R(14,20) 1.425 -DE/DX = 0.0001 ! ! R24 R(15,18) 1.0971 -DE/DX = 0.0 ! ! R25 R(15,21) 1.425 -DE/DX = 0.0001 ! ! A1 A(2,1,6) 109.3728 -DE/DX = 0.0 ! ! A2 A(2,1,7) 109.5384 -DE/DX = 0.0 ! ! A3 A(2,1,22) 109.2239 -DE/DX = 0.0 ! ! A4 A(6,1,7) 110.8463 -DE/DX = 0.0 ! ! A5 A(6,1,22) 110.98 -DE/DX = 0.0 ! ! A6 A(7,1,22) 106.8328 -DE/DX = 0.0 ! ! A7 A(1,2,3) 108.2596 -DE/DX = 0.0 ! ! A8 A(1,2,8) 111.069 -DE/DX = 0.0 ! ! A9 A(1,2,15) 106.0766 -DE/DX = 0.0 ! ! A10 A(3,2,8) 112.5825 -DE/DX = 0.0 ! ! A11 A(3,2,15) 108.8346 -DE/DX = 0.0 ! ! A12 A(8,2,15) 109.7826 -DE/DX = 0.0 ! ! A13 A(2,3,4) 114.4405 -DE/DX = 0.0 ! ! A14 A(2,3,9) 121.5123 -DE/DX = 0.0 ! ! A15 A(4,3,9) 124.0472 -DE/DX = 0.0 ! ! A16 A(3,4,5) 114.4405 -DE/DX = 0.0 ! ! A17 A(3,4,10) 124.0472 -DE/DX = 0.0 ! ! A18 A(5,4,10) 121.5123 -DE/DX = 0.0 ! ! A19 A(4,5,6) 108.2596 -DE/DX = 0.0 ! ! A20 A(4,5,11) 112.5825 -DE/DX = 0.0 ! ! A21 A(4,5,14) 108.8346 -DE/DX = 0.0 ! ! A22 A(6,5,11) 111.069 -DE/DX = 0.0 ! ! A23 A(6,5,14) 106.0766 -DE/DX = 0.0 ! ! A24 A(11,5,14) 109.7826 -DE/DX = 0.0 ! ! A25 A(1,6,5) 109.3728 -DE/DX = 0.0 ! ! A26 A(1,6,12) 110.8463 -DE/DX = 0.0 ! ! A27 A(1,6,23) 110.98 -DE/DX = 0.0 ! ! A28 A(5,6,12) 109.5384 -DE/DX = 0.0 ! ! A29 A(5,6,23) 109.2239 -DE/DX = 0.0 ! ! A30 A(12,6,23) 106.8328 -DE/DX = 0.0 ! ! A31 A(16,13,19) 110.0784 -DE/DX = 0.0 ! ! A32 A(16,13,20) 110.5276 -DE/DX = 0.0 ! ! A33 A(16,13,21) 110.5276 -DE/DX = 0.0 ! ! A34 A(19,13,20) 108.8076 -DE/DX = 0.0 ! ! A35 A(19,13,21) 108.8076 -DE/DX = 0.0 ! ! A36 A(20,13,21) 108.0348 -DE/DX = 0.0 ! ! A37 A(5,14,15) 109.5188 -DE/DX = 0.0 ! ! A38 A(5,14,17) 109.3555 -DE/DX = 0.0 ! ! A39 A(5,14,20) 113.7507 -DE/DX = 0.0 ! ! A40 A(15,14,17) 111.9965 -DE/DX = 0.0 ! ! A41 A(15,14,20) 104.9214 -DE/DX = 0.0 ! ! A42 A(17,14,20) 107.2743 -DE/DX = 0.0 ! ! A43 A(2,15,14) 109.5188 -DE/DX = 0.0 ! ! A44 A(2,15,18) 109.3555 -DE/DX = 0.0 ! ! A45 A(2,15,21) 113.7507 -DE/DX = 0.0 ! ! A46 A(14,15,18) 111.9965 -DE/DX = 0.0 ! ! A47 A(14,15,21) 104.9214 -DE/DX = 0.0 ! ! A48 A(18,15,21) 107.2743 -DE/DX = 0.0 ! ! A49 A(13,20,14) 108.7574 -DE/DX = 0.0 ! ! A50 A(13,21,15) 108.7574 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 54.7007 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 178.7878 -DE/DX = 0.0 ! ! D3 D(6,1,2,15) -61.971 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) 176.3723 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) -59.5406 -DE/DX = 0.0 ! ! D6 D(7,1,2,15) 59.7005 -DE/DX = 0.0 ! ! D7 D(22,1,2,3) -66.9376 -DE/DX = 0.0 ! ! D8 D(22,1,2,8) 57.1495 -DE/DX = 0.0 ! ! D9 D(22,1,2,15) 176.3907 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D11 D(2,1,6,12) 120.8797 -DE/DX = 0.0 ! ! D12 D(2,1,6,23) -120.573 -DE/DX = 0.0 ! ! D13 D(7,1,6,5) -120.8797 -DE/DX = 0.0 ! ! D14 D(7,1,6,12) 0.0 -DE/DX = 0.0 ! ! D15 D(7,1,6,23) 118.5473 -DE/DX = 0.0 ! ! D16 D(22,1,6,5) 120.5731 -DE/DX = 0.0 ! ! D17 D(22,1,6,12) -118.5473 -DE/DX = 0.0 ! ! D18 D(22,1,6,23) 0.0 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) -57.749 -DE/DX = 0.0 ! ! D20 D(1,2,3,9) 122.2998 -DE/DX = 0.0 ! ! D21 D(8,2,3,4) 179.0752 -DE/DX = 0.0 ! ! D22 D(8,2,3,9) -0.8761 -DE/DX = 0.0 ! ! D23 D(15,2,3,4) 57.1264 -DE/DX = 0.0 ! ! D24 D(15,2,3,9) -122.8248 -DE/DX = 0.0 ! ! D25 D(1,2,15,14) 62.068 -DE/DX = 0.0 ! ! D26 D(1,2,15,18) -61.0058 -DE/DX = 0.0 ! ! D27 D(1,2,15,21) 179.098 -DE/DX = 0.0 ! ! D28 D(3,2,15,14) -54.2164 -DE/DX = 0.0 ! ! D29 D(3,2,15,18) -177.2902 -DE/DX = 0.0 ! ! D30 D(3,2,15,21) 62.8136 -DE/DX = 0.0 ! ! D31 D(8,2,15,14) -177.8495 -DE/DX = 0.0 ! ! D32 D(8,2,15,18) 59.0767 -DE/DX = 0.0 ! ! D33 D(8,2,15,21) -60.8196 -DE/DX = 0.0 ! ! D34 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D35 D(2,3,4,10) -179.9499 -DE/DX = 0.0 ! ! D36 D(9,3,4,5) 179.9499 -DE/DX = 0.0 ! ! D37 D(9,3,4,10) 0.0 -DE/DX = 0.0 ! ! D38 D(3,4,5,6) 57.749 -DE/DX = 0.0 ! ! D39 D(3,4,5,11) -179.0752 -DE/DX = 0.0 ! ! D40 D(3,4,5,14) -57.1264 -DE/DX = 0.0 ! ! D41 D(10,4,5,6) -122.2998 -DE/DX = 0.0 ! ! D42 D(10,4,5,11) 0.8761 -DE/DX = 0.0 ! ! D43 D(10,4,5,14) 122.8248 -DE/DX = 0.0 ! ! D44 D(4,5,6,1) -54.7007 -DE/DX = 0.0 ! ! D45 D(4,5,6,12) -176.3723 -DE/DX = 0.0 ! ! D46 D(4,5,6,23) 66.9376 -DE/DX = 0.0 ! ! D47 D(11,5,6,1) -178.7878 -DE/DX = 0.0 ! ! D48 D(11,5,6,12) 59.5406 -DE/DX = 0.0 ! ! D49 D(11,5,6,23) -57.1495 -DE/DX = 0.0 ! ! D50 D(14,5,6,1) 61.971 -DE/DX = 0.0 ! ! D51 D(14,5,6,12) -59.7006 -DE/DX = 0.0 ! ! D52 D(14,5,6,23) -176.3907 -DE/DX = 0.0 ! ! D53 D(4,5,14,15) 54.2163 -DE/DX = 0.0 ! ! D54 D(4,5,14,17) 177.2901 -DE/DX = 0.0 ! ! D55 D(4,5,14,20) -62.8136 -DE/DX = 0.0 ! ! D56 D(6,5,14,15) -62.0681 -DE/DX = 0.0 ! ! D57 D(6,5,14,17) 61.0057 -DE/DX = 0.0 ! ! D58 D(6,5,14,20) -179.098 -DE/DX = 0.0 ! ! D59 D(11,5,14,15) 177.8495 -DE/DX = 0.0 ! ! D60 D(11,5,14,17) -59.0767 -DE/DX = 0.0 ! ! D61 D(11,5,14,20) 60.8196 -DE/DX = 0.0 ! ! D62 D(16,13,20,14) -99.5652 -DE/DX = 0.0 ! ! D63 D(19,13,20,14) 139.4519 -DE/DX = 0.0 ! ! D64 D(21,13,20,14) 21.4786 -DE/DX = 0.0 ! ! D65 D(16,13,21,15) 99.5652 -DE/DX = 0.0 ! ! D66 D(19,13,21,15) -139.4519 -DE/DX = 0.0 ! ! D67 D(20,13,21,15) -21.4785 -DE/DX = 0.0 ! ! D68 D(5,14,15,2) 0.0 -DE/DX = 0.0 ! ! D69 D(5,14,15,18) 121.4961 -DE/DX = 0.0 ! ! D70 D(5,14,15,21) -122.4587 -DE/DX = 0.0 ! ! D71 D(17,14,15,2) -121.4961 -DE/DX = 0.0 ! ! D72 D(17,14,15,18) 0.0 -DE/DX = 0.0 ! ! D73 D(17,14,15,21) 116.0452 -DE/DX = 0.0 ! ! D74 D(20,14,15,2) 122.4587 -DE/DX = 0.0 ! ! D75 D(20,14,15,18) -116.0452 -DE/DX = 0.0 ! ! D76 D(20,14,15,21) 0.0 -DE/DX = 0.0 ! ! D77 D(5,14,20,13) 106.8077 -DE/DX = 0.0 ! ! D78 D(15,14,20,13) -12.864 -DE/DX = 0.0 ! ! D79 D(17,14,20,13) -132.1256 -DE/DX = 0.0 ! ! D80 D(2,15,21,13) -106.8077 -DE/DX = 0.0 ! ! D81 D(14,15,21,13) 12.8639 -DE/DX = 0.0 ! ! D82 D(18,15,21,13) 132.1256 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-281|Freq|RB3LYP|6-31G(d)|C9H12O2|TW2115|14- Nov-2017|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 1G(d) Freq||Title Card Required||0,1|C,-2.0391890071,-0.7779866208,-0. 5569430551|C,-0.7331039032,-1.2945556372,0.1156528791|C,-0.627673714,- 0.6693793221,1.4872302323|C,-0.6276730386,0.6693694782,1.4872350619|C, -0.7331026027,1.2945557986,0.1156622264|C,-2.0391882501,0.7779929476,- 0.5569373958|H,-2.1041674659,-1.1685230808,-1.5804924156|H,-0.71413510 84,-2.3878038711,0.1497081389|H,-0.5578823527,-1.2777717236,2.38489132 59|H,-0.5578810634,1.2777553263,2.3849005498|H,-0.7141327203,2.3878037 692,0.1497253646|H,-2.1041663984,1.1685369205,-1.5804839107|C,2.343581 0496,-0.0000018506,0.2764843148|C,0.4346873983,0.7769065067,-0.7610887 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walking distance if you have the time. -- Steven Wright Job cpu time: 0 days 0 hours 10 minutes 1.0 seconds. File lengths (MBytes): RWF= 101 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 14 19:11:44 2017.