Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5688. 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 16-Dec-2015 ****************************************** %chk=H:\Y3 Computational\Diels_Alder\exo_new_tsberny.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq am1 geom=connectivity integral=grid=ult rafine ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.28694 -1.15591 -0.04046 C 0.83777 -0.43055 -0.66577 C -0.46188 1.55983 0.36911 C -2.00057 -0.09848 -0.11814 C 0.79543 0.74401 -1.41552 H 1.27992 0.82308 -2.36626 C -0.00002 1.9189 -0.80928 H -0.14093 2.87575 -1.26697 H -0.9334 2.34221 0.92629 H 1.33745 -1.17742 -1.24664 C 0.84475 1.14036 1.16595 H 1.52435 1.94028 0.9582 H 0.69623 1.04759 2.22153 C 1.43536 -0.20763 0.67636 H 2.50274 -0.14472 0.71705 H 1.11104 -1.041 1.26391 C -1.49334 -1.57597 1.44465 O -2.43558 -0.71929 2.15137 C -3.0369 -0.15617 0.99281 O -0.91371 -2.55848 1.97595 O -4.24154 0.19317 0.89097 H -2.46855 -0.00228 -1.07555 H -1.54612 -1.95603 -0.70191 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.3306 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.2781 calculate D2E/DX2 analytically ! ! R3 R(1,17) 1.5571 calculate D2E/DX2 analytically ! ! R4 R(1,23) 1.07 calculate D2E/DX2 analytically ! ! R5 R(2,5) 1.3941 calculate D2E/DX2 analytically ! ! R6 R(2,10) 1.07 calculate D2E/DX2 analytically ! ! R7 R(2,14) 1.486 calculate D2E/DX2 analytically ! ! R8 R(3,4) 2.3141 calculate D2E/DX2 analytically ! ! R9 R(3,7) 1.3156 calculate D2E/DX2 analytically ! ! R10 R(3,9) 1.07 calculate D2E/DX2 analytically ! ! R11 R(3,11) 1.5869 calculate D2E/DX2 analytically ! ! R12 R(4,19) 1.5204 calculate D2E/DX2 analytically ! ! R13 R(4,22) 1.07 calculate D2E/DX2 analytically ! ! R14 R(5,6) 1.07 calculate D2E/DX2 analytically ! ! R15 R(5,7) 1.5429 calculate D2E/DX2 analytically ! ! R16 R(7,8) 1.07 calculate D2E/DX2 analytically ! ! R17 R(11,12) 1.07 calculate D2E/DX2 analytically ! ! R18 R(11,13) 1.07 calculate D2E/DX2 analytically ! ! R19 R(11,14) 1.551 calculate D2E/DX2 analytically ! ! R20 R(14,15) 1.07 calculate D2E/DX2 analytically ! ! R21 R(14,16) 1.07 calculate D2E/DX2 analytically ! ! R22 R(17,18) 1.4564 calculate D2E/DX2 analytically ! ! R23 R(17,20) 1.2584 calculate D2E/DX2 analytically ! ! R24 R(18,19) 1.4216 calculate D2E/DX2 analytically ! ! R25 R(19,21) 1.2584 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 103.6053 calculate D2E/DX2 analytically ! ! A2 A(2,1,17) 117.4326 calculate D2E/DX2 analytically ! ! A3 A(2,1,23) 106.7206 calculate D2E/DX2 analytically ! ! A4 A(4,1,17) 101.956 calculate D2E/DX2 analytically ! ! A5 A(4,1,23) 116.4788 calculate D2E/DX2 analytically ! ! A6 A(17,1,23) 110.8397 calculate D2E/DX2 analytically ! ! A7 A(1,2,5) 112.2611 calculate D2E/DX2 analytically ! ! A8 A(1,2,10) 110.7412 calculate D2E/DX2 analytically ! ! A9 A(1,2,14) 99.8452 calculate D2E/DX2 analytically ! ! A10 A(5,2,10) 108.0782 calculate D2E/DX2 analytically ! ! A11 A(5,2,14) 111.8123 calculate D2E/DX2 analytically ! ! A12 A(10,2,14) 114.031 calculate D2E/DX2 analytically ! ! A13 A(4,3,7) 103.9109 calculate D2E/DX2 analytically ! ! A14 A(4,3,9) 109.9141 calculate D2E/DX2 analytically ! ! A15 A(4,3,11) 117.6325 calculate D2E/DX2 analytically ! ! A16 A(7,3,9) 114.9324 calculate D2E/DX2 analytically ! ! A17 A(7,3,11) 103.4652 calculate D2E/DX2 analytically ! ! A18 A(9,3,11) 107.137 calculate D2E/DX2 analytically ! ! A19 A(1,4,3) 102.0539 calculate D2E/DX2 analytically ! ! A20 A(1,4,19) 107.7455 calculate D2E/DX2 analytically ! ! A21 A(1,4,22) 111.8992 calculate D2E/DX2 analytically ! ! A22 A(3,4,19) 109.0607 calculate D2E/DX2 analytically ! ! A23 A(3,4,22) 114.5067 calculate D2E/DX2 analytically ! ! A24 A(19,4,22) 111.0458 calculate D2E/DX2 analytically ! ! A25 A(2,5,6) 121.7606 calculate D2E/DX2 analytically ! ! A26 A(2,5,7) 116.4813 calculate D2E/DX2 analytically ! ! A27 A(6,5,7) 121.7547 calculate D2E/DX2 analytically ! ! A28 A(3,7,5) 108.9709 calculate D2E/DX2 analytically ! ! A29 A(3,7,8) 125.5182 calculate D2E/DX2 analytically ! ! A30 A(5,7,8) 125.5053 calculate D2E/DX2 analytically ! ! A31 A(3,11,12) 103.171 calculate D2E/DX2 analytically ! ! A32 A(3,11,13) 113.8286 calculate D2E/DX2 analytically ! ! A33 A(3,11,14) 112.6299 calculate D2E/DX2 analytically ! ! A34 A(12,11,13) 110.1523 calculate D2E/DX2 analytically ! ! A35 A(12,11,14) 110.2788 calculate D2E/DX2 analytically ! ! A36 A(13,11,14) 106.7929 calculate D2E/DX2 analytically ! ! A37 A(2,14,11) 105.2093 calculate D2E/DX2 analytically ! ! A38 A(2,14,15) 116.3807 calculate D2E/DX2 analytically ! ! A39 A(2,14,16) 104.9053 calculate D2E/DX2 analytically ! ! A40 A(11,14,15) 108.467 calculate D2E/DX2 analytically ! ! A41 A(11,14,16) 112.8392 calculate D2E/DX2 analytically ! ! A42 A(15,14,16) 109.1035 calculate D2E/DX2 analytically ! ! A43 A(1,17,18) 112.9468 calculate D2E/DX2 analytically ! ! A44 A(1,17,20) 123.5217 calculate D2E/DX2 analytically ! ! A45 A(18,17,20) 123.5297 calculate D2E/DX2 analytically ! ! A46 A(17,18,19) 96.3843 calculate D2E/DX2 analytically ! ! A47 A(4,19,18) 108.797 calculate D2E/DX2 analytically ! ! A48 A(4,19,21) 125.6507 calculate D2E/DX2 analytically ! ! A49 A(18,19,21) 125.5095 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,5) -21.6858 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,10) -142.5868 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,14) 96.9036 calculate D2E/DX2 analytically ! ! D4 D(17,1,2,5) -133.1409 calculate D2E/DX2 analytically ! ! D5 D(17,1,2,10) 105.9581 calculate D2E/DX2 analytically ! ! D6 D(17,1,2,14) -14.5514 calculate D2E/DX2 analytically ! ! D7 D(23,1,2,5) 101.7977 calculate D2E/DX2 analytically ! ! D8 D(23,1,2,10) -19.1034 calculate D2E/DX2 analytically ! ! D9 D(23,1,2,14) -139.6129 calculate D2E/DX2 analytically ! ! D10 D(2,1,4,3) -30.1571 calculate D2E/DX2 analytically ! ! D11 D(2,1,4,19) -144.9254 calculate D2E/DX2 analytically ! ! D12 D(2,1,4,22) 92.7295 calculate D2E/DX2 analytically ! ! D13 D(17,1,4,3) 92.2388 calculate D2E/DX2 analytically ! ! D14 D(17,1,4,19) -22.5295 calculate D2E/DX2 analytically ! ! D15 D(17,1,4,22) -144.8747 calculate D2E/DX2 analytically ! ! D16 D(23,1,4,3) -146.9815 calculate D2E/DX2 analytically ! ! D17 D(23,1,4,19) 98.2502 calculate D2E/DX2 analytically ! ! D18 D(23,1,4,22) -24.0949 calculate D2E/DX2 analytically ! ! D19 D(2,1,17,18) 115.9241 calculate D2E/DX2 analytically ! ! D20 D(2,1,17,20) -64.5413 calculate D2E/DX2 analytically ! ! D21 D(4,1,17,18) 3.5392 calculate D2E/DX2 analytically ! ! D22 D(4,1,17,20) -176.9262 calculate D2E/DX2 analytically ! ! D23 D(23,1,17,18) -121.0899 calculate D2E/DX2 analytically ! ! D24 D(23,1,17,20) 58.4447 calculate D2E/DX2 analytically ! ! D25 D(1,2,5,6) -127.1134 calculate D2E/DX2 analytically ! ! D26 D(1,2,5,7) 52.2314 calculate D2E/DX2 analytically ! ! D27 D(10,2,5,6) -4.6907 calculate D2E/DX2 analytically ! ! D28 D(10,2,5,7) 174.6541 calculate D2E/DX2 analytically ! ! D29 D(14,2,5,6) 121.6125 calculate D2E/DX2 analytically ! ! D30 D(14,2,5,7) -59.0428 calculate D2E/DX2 analytically ! ! D31 D(1,2,14,11) -77.4733 calculate D2E/DX2 analytically ! ! D32 D(1,2,14,15) 162.4436 calculate D2E/DX2 analytically ! ! D33 D(1,2,14,16) 41.7758 calculate D2E/DX2 analytically ! ! D34 D(5,2,14,11) 41.4473 calculate D2E/DX2 analytically ! ! D35 D(5,2,14,15) -78.6359 calculate D2E/DX2 analytically ! ! D36 D(5,2,14,16) 160.6963 calculate D2E/DX2 analytically ! ! D37 D(10,2,14,11) 164.432 calculate D2E/DX2 analytically ! ! D38 D(10,2,14,15) 44.3488 calculate D2E/DX2 analytically ! ! D39 D(10,2,14,16) -76.319 calculate D2E/DX2 analytically ! ! D40 D(7,3,4,1) 92.0543 calculate D2E/DX2 analytically ! ! D41 D(7,3,4,19) -154.1473 calculate D2E/DX2 analytically ! ! D42 D(7,3,4,22) -29.0427 calculate D2E/DX2 analytically ! ! D43 D(9,3,4,1) -144.4666 calculate D2E/DX2 analytically ! ! D44 D(9,3,4,19) -30.6682 calculate D2E/DX2 analytically ! ! D45 D(9,3,4,22) 94.4364 calculate D2E/DX2 analytically ! ! D46 D(11,3,4,1) -21.5512 calculate D2E/DX2 analytically ! ! D47 D(11,3,4,19) 92.2473 calculate D2E/DX2 analytically ! ! D48 D(11,3,4,22) -142.6482 calculate D2E/DX2 analytically ! ! D49 D(4,3,7,5) -66.654 calculate D2E/DX2 analytically ! ! D50 D(4,3,7,8) 114.1739 calculate D2E/DX2 analytically ! ! D51 D(9,3,7,5) 173.2067 calculate D2E/DX2 analytically ! ! D52 D(9,3,7,8) -5.9655 calculate D2E/DX2 analytically ! ! D53 D(11,3,7,5) 56.7557 calculate D2E/DX2 analytically ! ! D54 D(11,3,7,8) -122.4165 calculate D2E/DX2 analytically ! ! D55 D(4,3,11,12) 160.1723 calculate D2E/DX2 analytically ! ! D56 D(4,3,11,13) -80.4773 calculate D2E/DX2 analytically ! ! D57 D(4,3,11,14) 41.2779 calculate D2E/DX2 analytically ! ! D58 D(7,3,11,12) 46.3199 calculate D2E/DX2 analytically ! ! D59 D(7,3,11,13) 165.6702 calculate D2E/DX2 analytically ! ! D60 D(7,3,11,14) -72.5745 calculate D2E/DX2 analytically ! ! D61 D(9,3,11,12) -75.5122 calculate D2E/DX2 analytically ! ! D62 D(9,3,11,13) 43.8381 calculate D2E/DX2 analytically ! ! D63 D(9,3,11,14) 165.5934 calculate D2E/DX2 analytically ! ! D64 D(1,4,19,18) 37.8791 calculate D2E/DX2 analytically ! ! D65 D(1,4,19,21) -139.8401 calculate D2E/DX2 analytically ! ! D66 D(3,4,19,18) -72.1534 calculate D2E/DX2 analytically ! ! D67 D(3,4,19,21) 110.1274 calculate D2E/DX2 analytically ! ! D68 D(22,4,19,18) 160.749 calculate D2E/DX2 analytically ! ! D69 D(22,4,19,21) -16.9703 calculate D2E/DX2 analytically ! ! D70 D(2,5,7,3) 1.9924 calculate D2E/DX2 analytically ! ! D71 D(2,5,7,8) -178.8353 calculate D2E/DX2 analytically ! ! D72 D(6,5,7,3) -178.6627 calculate D2E/DX2 analytically ! ! D73 D(6,5,7,8) 0.5096 calculate D2E/DX2 analytically ! ! D74 D(3,11,14,2) 18.2339 calculate D2E/DX2 analytically ! ! D75 D(3,11,14,15) 143.4213 calculate D2E/DX2 analytically ! ! D76 D(3,11,14,16) -95.5781 calculate D2E/DX2 analytically ! ! D77 D(12,11,14,2) -96.4244 calculate D2E/DX2 analytically ! ! D78 D(12,11,14,15) 28.7629 calculate D2E/DX2 analytically ! ! D79 D(12,11,14,16) 149.7635 calculate D2E/DX2 analytically ! ! D80 D(13,11,14,2) 143.896 calculate D2E/DX2 analytically ! ! D81 D(13,11,14,15) -90.9166 calculate D2E/DX2 analytically ! ! D82 D(13,11,14,16) 30.0839 calculate D2E/DX2 analytically ! ! D83 D(1,17,18,19) 17.7835 calculate D2E/DX2 analytically ! ! D84 D(20,17,18,19) -161.7511 calculate D2E/DX2 analytically ! ! D85 D(17,18,19,4) -30.6856 calculate D2E/DX2 analytically ! ! D86 D(17,18,19,21) 147.0377 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.286942 -1.155907 -0.040457 2 6 0 0.837774 -0.430551 -0.665767 3 6 0 -0.461875 1.559829 0.369113 4 6 0 -2.000571 -0.098475 -0.118140 5 6 0 0.795430 0.744005 -1.415516 6 1 0 1.279923 0.823077 -2.366260 7 6 0 -0.000017 1.918898 -0.809284 8 1 0 -0.140928 2.875752 -1.266968 9 1 0 -0.933401 2.342211 0.926287 10 1 0 1.337448 -1.177421 -1.246637 11 6 0 0.844749 1.140356 1.165953 12 1 0 1.524353 1.940279 0.958198 13 1 0 0.696232 1.047592 2.221528 14 6 0 1.435364 -0.207632 0.676363 15 1 0 2.502738 -0.144721 0.717053 16 1 0 1.111038 -1.040997 1.263913 17 6 0 -1.493338 -1.575972 1.444648 18 8 0 -2.435580 -0.719290 2.151371 19 6 0 -3.036902 -0.156168 0.992813 20 8 0 -0.913711 -2.558482 1.975948 21 8 0 -4.241543 0.193173 0.890972 22 1 0 -2.468554 -0.002285 -1.075553 23 1 0 -1.546124 -1.956034 -0.701910 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.330573 0.000000 3 C 2.867700 2.592620 0.000000 4 C 1.278070 2.909703 2.314082 0.000000 5 C 3.136356 1.394095 2.330512 3.195400 0.000000 6 H 3.989302 2.158415 3.325497 4.082272 1.070000 7 C 3.420774 2.498480 1.315623 2.923986 1.542928 8 H 4.367144 3.500134 2.124011 3.691085 2.333061 9 H 3.646424 3.655120 1.070000 2.861228 3.320717 10 H 2.888383 1.070000 3.652500 3.685106 2.003543 11 C 3.357433 2.413089 1.586877 3.358489 2.612185 12 H 4.299658 2.954570 2.106387 4.211901 2.756250 13 H 3.728936 3.246754 2.243889 3.749702 3.651040 14 C 2.970523 1.485974 2.611099 3.528286 2.385599 15 H 3.994745 2.183115 3.437366 4.580336 2.872730 16 H 2.732196 2.042298 3.168441 3.532779 3.234993 17 C 1.557110 3.346628 3.471879 2.209658 4.336046 18 O 2.512790 4.328334 3.502333 2.392764 5.030243 19 C 2.264836 4.223657 3.156645 1.520370 4.614881 20 O 2.484433 3.817649 4.443710 3.408533 5.032854 21 O 3.378941 5.349011 4.052897 2.474938 5.567262 22 H 1.948967 3.359038 2.924725 1.070000 3.365430 23 H 1.070000 2.830437 3.831968 1.999459 3.644492 6 7 8 9 10 6 H 0.000000 7 C 2.294176 0.000000 8 H 2.727771 1.070000 0.000000 9 H 4.248227 2.015591 2.392289 0.000000 10 H 2.293220 3.401071 4.314420 4.718704 0.000000 11 C 3.573034 2.285021 3.146787 2.159563 3.381632 12 H 3.515666 2.334128 2.932514 2.490607 3.823125 13 H 4.630216 3.229514 4.026489 2.451406 4.170133 14 C 3.216220 2.964725 3.970956 3.489299 2.155924 15 H 3.455246 3.584969 4.477562 4.246841 2.506082 16 H 4.084293 3.780684 4.828427 3.967344 2.524428 17 C 5.288614 4.418635 5.385139 3.991790 3.926221 18 O 6.049202 4.653760 5.465784 3.623556 5.098243 19 C 5.556732 4.095866 4.762962 3.266655 5.019266 20 O 5.924672 5.351569 6.375311 5.011882 4.166546 21 O 6.441500 4.884623 5.354249 3.945049 6.129685 22 H 4.049472 3.139350 3.706424 3.443939 3.986962 23 H 4.298844 4.173377 5.063598 4.636957 3.036108 11 12 13 14 15 11 C 0.000000 12 H 1.070000 0.000000 13 H 1.070000 1.754616 0.000000 14 C 1.550999 2.168149 2.123544 0.000000 15 H 2.145194 2.315731 2.636004 1.070000 0.000000 16 H 2.199729 3.025276 2.334801 1.070000 1.743329 17 C 3.594824 4.659089 3.504404 3.322636 4.306564 18 O 3.897421 4.917117 3.596532 4.173925 5.174396 19 C 4.096116 5.020093 4.110361 4.483743 5.546510 20 O 4.174886 5.217166 3.956766 3.568413 4.368430 21 O 5.181036 6.025152 5.184788 5.695083 6.754979 22 H 4.160283 4.883953 4.689227 4.283917 5.286536 23 H 4.335069 5.231161 4.753569 3.720996 4.656994 16 17 18 19 20 16 H 0.000000 17 C 2.664890 0.000000 18 O 3.670092 1.456428 0.000000 19 C 4.249920 2.145365 1.421602 0.000000 20 O 2.628567 1.258400 2.393634 3.353446 0.000000 21 O 5.505668 3.314975 2.383840 1.258400 4.452329 22 H 4.400625 3.127132 3.305786 2.150543 4.273563 23 H 3.429615 2.180584 3.234483 2.886871 2.816703 21 22 23 21 O 0.000000 22 H 2.654979 0.000000 23 H 3.797585 2.192630 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.513953 0.396434 -1.080062 2 6 0 -1.792987 0.679881 -0.909024 3 6 0 -1.036676 -1.123472 0.793207 4 6 0 0.696716 -0.812548 -0.708009 5 6 0 -2.477998 -0.533897 -0.940656 6 1 0 -3.279405 -0.710607 -1.627257 7 6 0 -2.009364 -1.614557 0.055929 8 1 0 -2.419024 -2.599190 0.142978 9 1 0 -0.715517 -1.755003 1.595033 10 1 0 -2.160180 1.289303 -1.708195 11 6 0 -1.684937 0.169053 1.446900 12 1 0 -2.636446 -0.181545 1.788384 13 1 0 -1.123211 0.567304 2.265900 14 6 0 -1.871464 1.323489 0.428036 15 1 0 -2.783585 1.833774 0.657258 16 1 0 -1.064078 2.025480 0.443395 17 6 0 1.409503 1.181516 -0.076952 18 8 0 2.158765 0.310018 0.817632 19 6 0 2.018635 -0.872192 0.040654 20 8 0 1.485008 2.437326 -0.048449 21 8 0 2.870860 -1.793826 -0.048077 22 1 0 0.693344 -1.489858 -1.536345 23 1 0 0.778757 0.629965 -2.090132 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2847686 0.6994946 0.5644816 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 456.7097245677 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = 0.179407708932 A.U. after 17 cycles NFock= 16 Conv=0.45D-08 -V/T= 1.0038 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.22D-02 Max=1.07D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.71D-03 Max=3.37D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.60D-04 Max=7.34D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.51D-04 Max=2.00D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.66D-05 Max=6.43D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=8.24D-06 Max=1.21D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=2.08D-06 Max=2.50D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=4.48D-07 Max=4.97D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 56 RMS=7.96D-08 Max=1.28D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 18 RMS=1.99D-08 Max=3.00D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=4.10D-09 Max=4.00D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.54588 -1.46523 -1.41204 -1.36191 -1.29681 Alpha occ. eigenvalues -- -1.20364 -1.13396 -0.93853 -0.88426 -0.84838 Alpha occ. eigenvalues -- -0.83247 -0.80628 -0.68465 -0.66663 -0.66192 Alpha occ. eigenvalues -- -0.64555 -0.62389 -0.60503 -0.58207 -0.56420 Alpha occ. eigenvalues -- -0.55105 -0.53857 -0.52853 -0.52132 -0.49990 Alpha occ. eigenvalues -- -0.47420 -0.47028 -0.46114 -0.45390 -0.43676 Alpha occ. eigenvalues -- -0.42450 -0.41944 -0.36292 -0.34216 Alpha virt. eigenvalues -- -0.05138 -0.02634 0.01586 0.02349 0.04378 Alpha virt. eigenvalues -- 0.04582 0.08484 0.10008 0.11709 0.12123 Alpha virt. eigenvalues -- 0.12840 0.13887 0.14049 0.14767 0.15037 Alpha virt. eigenvalues -- 0.15204 0.15833 0.15973 0.16467 0.17021 Alpha virt. eigenvalues -- 0.17039 0.17107 0.17331 0.18013 0.18706 Alpha virt. eigenvalues -- 0.19536 0.20985 0.21379 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.134756 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.104323 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.124166 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.158447 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.153775 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.860607 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.122927 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.851504 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.884219 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.893120 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.132861 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.912689 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.903708 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.134683 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.894617 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.900021 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.734487 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.199117 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.698772 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.261582 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.260431 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.850500 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.828690 Mulliken charges: 1 1 C -0.134756 2 C -0.104323 3 C -0.124166 4 C -0.158447 5 C -0.153775 6 H 0.139393 7 C -0.122927 8 H 0.148496 9 H 0.115781 10 H 0.106880 11 C -0.132861 12 H 0.087311 13 H 0.096292 14 C -0.134683 15 H 0.105383 16 H 0.099979 17 C 0.265513 18 O -0.199117 19 C 0.301228 20 O -0.261582 21 O -0.260431 22 H 0.149500 23 H 0.171310 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.036554 2 C 0.002557 3 C -0.008385 4 C -0.008947 5 C -0.014382 7 C 0.025569 11 C 0.050742 14 C 0.070679 17 C 0.265513 18 O -0.199117 19 C 0.301228 20 O -0.261582 21 O -0.260431 APT charges: 1 1 C -0.134756 2 C -0.104323 3 C -0.124166 4 C -0.158447 5 C -0.153775 6 H 0.139393 7 C -0.122927 8 H 0.148496 9 H 0.115781 10 H 0.106880 11 C -0.132861 12 H 0.087311 13 H 0.096292 14 C -0.134683 15 H 0.105383 16 H 0.099979 17 C 0.265513 18 O -0.199117 19 C 0.301228 20 O -0.261582 21 O -0.260431 22 H 0.149500 23 H 0.171310 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.036554 2 C 0.002557 3 C -0.008385 4 C -0.008947 5 C -0.014382 7 C 0.025569 11 C 0.050742 14 C 0.070679 17 C 0.265513 18 O -0.199117 19 C 0.301228 20 O -0.261582 21 O -0.260431 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.8854 Y= -1.1999 Z= -1.5826 Tot= 5.2736 N-N= 4.567097245677D+02 E-N=-8.158385453930D+02 KE=-4.672607801413D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 95.404 -1.366 108.183 8.938 -10.042 56.821 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.066995838 -0.120158885 0.069540669 2 6 0.046498329 0.035714633 -0.026491780 3 6 0.033698222 0.009443552 0.098684322 4 6 -0.111848403 0.114801991 -0.014051801 5 6 -0.063016168 0.064568119 0.033838506 6 1 -0.005458539 0.002636979 -0.020631566 7 6 0.063332614 -0.077958258 -0.122774011 8 1 -0.006823355 0.006917464 -0.020484824 9 1 -0.034451797 0.004807531 0.019514125 10 1 -0.002365205 -0.038487497 -0.007800214 11 6 -0.039408901 -0.057397429 -0.010206329 12 1 0.026261514 0.025171453 -0.001215738 13 1 -0.012267889 0.001764038 0.031734013 14 6 -0.063274653 0.029983574 0.004878819 15 1 0.033869087 -0.000328055 -0.008592233 16 1 -0.008365084 -0.026052243 0.031449966 17 6 0.070187384 -0.068878893 0.040054758 18 8 0.008610540 -0.036342560 -0.057852251 19 6 -0.056577006 0.074075930 0.007185912 20 8 -0.048809978 0.069382128 -0.015606100 21 8 0.076406384 -0.027471691 0.022829595 22 1 -0.007140752 0.039866956 -0.029048520 23 1 0.033947818 -0.026058836 -0.024955319 ------------------------------------------------------------------- Cartesian Forces: Max 0.122774011 RMS 0.048586631 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.164313038 RMS 0.024716999 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.07268 -0.00074 0.00130 0.00257 0.00741 Eigenvalues --- 0.00950 0.00979 0.01066 0.01256 0.01585 Eigenvalues --- 0.01780 0.02050 0.02390 0.02713 0.02845 Eigenvalues --- 0.03183 0.03246 0.03357 0.03531 0.03796 Eigenvalues --- 0.04068 0.04154 0.04377 0.04600 0.04707 Eigenvalues --- 0.04858 0.06234 0.06707 0.06783 0.07295 Eigenvalues --- 0.08428 0.09084 0.09727 0.10424 0.10905 Eigenvalues --- 0.11635 0.12676 0.14720 0.17139 0.20874 Eigenvalues --- 0.21331 0.24936 0.27656 0.28716 0.32360 Eigenvalues --- 0.33008 0.39129 0.39780 0.39880 0.40023 Eigenvalues --- 0.40414 0.40446 0.40889 0.41077 0.41490 Eigenvalues --- 0.43623 0.44307 0.46456 0.56762 0.81250 Eigenvalues --- 0.87277 0.94443 0.95832 Eigenvectors required to have negative eigenvalues: R1 R8 R15 R5 D17 1 -0.62598 -0.62357 -0.18947 0.11415 -0.11069 D23 D29 R9 R2 D16 1 0.08445 -0.08406 0.08076 0.07514 -0.07306 RFO step: Lambda0=1.031558799D-02 Lambda=-1.70853896D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.401 Iteration 1 RMS(Cart)= 0.04580793 RMS(Int)= 0.00122092 Iteration 2 RMS(Cart)= 0.00154420 RMS(Int)= 0.00061778 Iteration 3 RMS(Cart)= 0.00000098 RMS(Int)= 0.00061778 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.40414 -0.02010 0.00000 0.18091 0.18152 4.58567 R2 2.41520 0.16431 0.00000 0.05415 0.05463 2.46983 R3 2.94251 -0.00987 0.00000 -0.02541 -0.02561 2.91690 R4 2.02201 0.02669 0.00000 0.01198 0.01198 2.03399 R5 2.63446 0.02770 0.00000 -0.01463 -0.01515 2.61930 R6 2.02201 0.02999 0.00000 0.01887 0.01887 2.04088 R7 2.80808 0.02020 0.00000 0.00217 0.00317 2.81125 R8 4.37298 -0.02418 0.00000 -0.04219 -0.04313 4.32985 R9 2.48617 0.10702 0.00000 0.03832 0.03861 2.52478 R10 2.02201 0.02886 0.00000 0.01911 0.01911 2.04111 R11 2.99876 -0.01304 0.00000 -0.03322 -0.03400 2.96477 R12 2.87308 -0.01506 0.00000 -0.00703 -0.00698 2.86610 R13 2.02201 0.03270 0.00000 0.01700 0.01700 2.03901 R14 2.02201 0.01606 0.00000 0.01292 0.01292 2.03492 R15 2.91571 -0.05921 0.00000 -0.05749 -0.05780 2.85791 R16 2.02201 0.01585 0.00000 0.01175 0.01175 2.03375 R17 2.02201 0.03573 0.00000 0.02564 0.02564 2.04765 R18 2.02201 0.03286 0.00000 0.02234 0.02234 2.04435 R19 2.93096 -0.00800 0.00000 -0.01131 -0.01074 2.92022 R20 2.02201 0.03344 0.00000 0.02355 0.02355 2.04555 R21 2.02201 0.04010 0.00000 0.02586 0.02586 2.04787 R22 2.75225 -0.01445 0.00000 -0.02143 -0.02172 2.73053 R23 2.37803 -0.08324 0.00000 -0.03043 -0.03043 2.34760 R24 2.68644 -0.00500 0.00000 -0.00668 -0.00643 2.68001 R25 2.37803 -0.08262 0.00000 -0.03129 -0.03129 2.34674 A1 1.80825 -0.01575 0.00000 -0.05761 -0.05703 1.75122 A2 2.04959 0.00992 0.00000 0.02426 0.02410 2.07368 A3 1.86263 -0.01531 0.00000 -0.03580 -0.03501 1.82762 A4 1.77947 -0.00313 0.00000 0.01660 0.01651 1.79598 A5 2.03294 0.01938 0.00000 0.03384 0.03175 2.06469 A6 1.93452 0.00633 0.00000 0.02018 0.01933 1.95384 A7 1.95933 0.00043 0.00000 0.00681 0.00755 1.96687 A8 1.93280 -0.01087 0.00000 -0.00713 -0.00781 1.92499 A9 1.74263 -0.02213 0.00000 -0.08574 -0.08527 1.65736 A10 1.88632 0.00495 0.00000 0.02486 0.02424 1.91056 A11 1.95149 0.01774 0.00000 0.04115 0.04004 1.99153 A12 1.99022 0.00806 0.00000 0.01349 0.01112 2.00134 A13 1.81359 -0.03424 0.00000 0.01357 0.01499 1.82858 A14 1.91836 -0.01247 0.00000 -0.01851 -0.01869 1.89968 A15 2.05308 0.00988 0.00000 -0.03994 -0.04189 2.01119 A16 2.00595 0.02473 0.00000 0.01205 0.01152 2.01747 A17 1.80581 0.01629 0.00000 0.03352 0.03347 1.83928 A18 1.86989 -0.00070 0.00000 0.00252 0.00220 1.87210 A19 1.78118 -0.01825 0.00000 0.04026 0.04011 1.82129 A20 1.88051 -0.00983 0.00000 -0.01056 -0.01085 1.86967 A21 1.95301 0.02373 0.00000 0.03248 0.03351 1.98652 A22 1.90347 -0.00050 0.00000 -0.00051 -0.00033 1.90313 A23 1.99852 -0.00828 0.00000 -0.07678 -0.07727 1.92125 A24 1.93811 0.01050 0.00000 0.01856 0.01755 1.95567 A25 2.12512 -0.00107 0.00000 0.00591 0.00650 2.13163 A26 2.03298 0.01401 0.00000 0.00549 0.00426 2.03724 A27 2.12502 -0.01288 0.00000 -0.01148 -0.01087 2.11415 A28 1.90190 0.00422 0.00000 0.02565 0.02523 1.92713 A29 2.19071 0.00859 0.00000 -0.00262 -0.00241 2.18829 A30 2.19048 -0.01289 0.00000 -0.02301 -0.02280 2.16768 A31 1.80067 0.00246 0.00000 0.00316 0.00325 1.80393 A32 1.98668 -0.00769 0.00000 -0.00807 -0.00731 1.97938 A33 1.96576 0.00449 0.00000 0.00329 0.00162 1.96739 A34 1.92252 -0.00065 0.00000 -0.00292 -0.00310 1.91942 A35 1.92473 -0.01224 0.00000 -0.01381 -0.01319 1.91154 A36 1.86389 0.01233 0.00000 0.01666 0.01703 1.88092 A37 1.83625 0.00951 0.00000 0.01301 0.01328 1.84953 A38 2.03123 -0.00997 0.00000 -0.02077 -0.02045 2.01078 A39 1.83094 0.00474 0.00000 0.01328 0.01281 1.84376 A40 1.89311 -0.00388 0.00000 -0.00133 -0.00167 1.89144 A41 1.96942 -0.00167 0.00000 -0.00354 -0.00350 1.96592 A42 1.90421 0.00146 0.00000 -0.00048 -0.00036 1.90386 A43 1.97129 -0.02297 0.00000 -0.01882 -0.01913 1.95216 A44 2.15586 0.03827 0.00000 0.04501 0.04516 2.20102 A45 2.15600 -0.01530 0.00000 -0.02614 -0.02600 2.13000 A46 1.68222 0.07100 0.00000 0.04398 0.04424 1.72646 A47 1.89887 -0.02194 0.00000 -0.01240 -0.01240 1.88647 A48 2.19302 0.03106 0.00000 0.02950 0.02930 2.22232 A49 2.19055 -0.00964 0.00000 -0.01809 -0.01818 2.17237 D1 -0.37849 -0.00742 0.00000 -0.00370 -0.00468 -0.38317 D2 -2.48861 -0.00641 0.00000 -0.03517 -0.03552 -2.52413 D3 1.69129 0.00093 0.00000 -0.00121 -0.00225 1.68904 D4 -2.32375 0.00207 0.00000 0.00243 0.00219 -2.32156 D5 1.84932 0.00309 0.00000 -0.02904 -0.02865 1.82066 D6 -0.25397 0.01042 0.00000 0.00492 0.00461 -0.24936 D7 1.77670 -0.00075 0.00000 -0.01216 -0.01135 1.76536 D8 -0.33342 0.00026 0.00000 -0.04363 -0.04219 -0.37561 D9 -2.43671 0.00759 0.00000 -0.00967 -0.00892 -2.44563 D10 -0.52634 -0.01279 0.00000 0.00506 0.00562 -0.52072 D11 -2.52943 -0.00024 0.00000 -0.00849 -0.00793 -2.53735 D12 1.61843 -0.02173 0.00000 -0.04510 -0.04437 1.57406 D13 1.60987 -0.00951 0.00000 0.01557 0.01586 1.62573 D14 -0.39321 0.00304 0.00000 0.00202 0.00231 -0.39091 D15 -2.52854 -0.01845 0.00000 -0.03459 -0.03414 -2.56268 D16 -2.56531 0.00668 0.00000 0.07073 0.07159 -2.49372 D17 1.71479 0.01923 0.00000 0.05718 0.05804 1.77283 D18 -0.42054 -0.00227 0.00000 0.02057 0.02159 -0.39894 D19 2.02326 -0.00877 0.00000 -0.03071 -0.03067 1.99259 D20 -1.12646 -0.00836 0.00000 -0.02337 -0.02333 -1.14979 D21 0.06177 0.00793 0.00000 0.01753 0.01724 0.07901 D22 -3.08795 0.00834 0.00000 0.02486 0.02458 -3.06336 D23 -2.11342 -0.01652 0.00000 -0.04333 -0.04283 -2.15624 D24 1.02005 -0.01611 0.00000 -0.03600 -0.03549 0.98456 D25 -2.21855 0.00883 0.00000 -0.00709 -0.00694 -2.22549 D26 0.91161 0.01431 0.00000 -0.01476 -0.01467 0.89694 D27 -0.08187 -0.00114 0.00000 0.00554 0.00540 -0.07646 D28 3.04829 0.00433 0.00000 -0.00213 -0.00232 3.04597 D29 2.12254 0.02525 0.00000 0.06993 0.07036 2.19290 D30 -1.03049 0.03073 0.00000 0.06226 0.06264 -0.96785 D31 -1.35216 -0.01386 0.00000 -0.01754 -0.01750 -1.36967 D32 2.83518 -0.00989 0.00000 -0.01286 -0.01266 2.82251 D33 0.72912 -0.00921 0.00000 -0.00947 -0.00915 0.71998 D34 0.72339 -0.01816 0.00000 -0.03984 -0.04079 0.68260 D35 -1.37245 -0.01420 0.00000 -0.03516 -0.03595 -1.40841 D36 2.80468 -0.01352 0.00000 -0.03177 -0.03244 2.77224 D37 2.86988 0.00867 0.00000 0.03628 0.03614 2.90602 D38 0.77403 0.01264 0.00000 0.04096 0.04098 0.81501 D39 -1.33202 0.01332 0.00000 0.04435 0.04450 -1.28752 D40 1.60665 0.00160 0.00000 -0.01476 -0.01515 1.59150 D41 -2.69038 -0.01827 0.00000 -0.00785 -0.00824 -2.69862 D42 -0.50689 -0.01089 0.00000 -0.04067 -0.03972 -0.54661 D43 -2.52142 0.00388 0.00000 -0.00221 -0.00266 -2.52408 D44 -0.53526 -0.01598 0.00000 0.00470 0.00424 -0.53102 D45 1.64823 -0.00861 0.00000 -0.02812 -0.02723 1.62099 D46 -0.37614 -0.00017 0.00000 -0.04541 -0.04490 -0.42104 D47 1.61002 -0.02003 0.00000 -0.03850 -0.03799 1.57203 D48 -2.48968 -0.01266 0.00000 -0.07132 -0.06947 -2.55915 D49 -1.16333 -0.02346 0.00000 -0.00603 -0.00557 -1.16890 D50 1.99271 -0.01664 0.00000 -0.00716 -0.00650 1.98621 D51 3.02303 0.00151 0.00000 0.00088 0.00074 3.02377 D52 -0.10412 0.00834 0.00000 -0.00025 -0.00018 -0.10430 D53 0.99057 -0.02037 0.00000 -0.02958 -0.03034 0.96023 D54 -2.13657 -0.01354 0.00000 -0.03071 -0.03127 -2.16784 D55 2.79553 -0.00113 0.00000 0.06606 0.06557 2.86110 D56 -1.40459 -0.00431 0.00000 0.06036 0.06013 -1.34447 D57 0.72044 0.00974 0.00000 0.07897 0.07852 0.79895 D58 0.80843 0.02513 0.00000 0.04630 0.04627 0.85471 D59 2.89149 0.02194 0.00000 0.04061 0.04083 2.93232 D60 -1.26666 0.03599 0.00000 0.05922 0.05922 -1.20744 D61 -1.31794 -0.01127 0.00000 0.01412 0.01391 -1.30403 D62 0.76512 -0.01446 0.00000 0.00843 0.00846 0.77358 D63 2.89015 -0.00041 0.00000 0.02703 0.02685 2.91700 D64 0.66112 -0.03458 0.00000 -0.03606 -0.03601 0.62510 D65 -2.44067 -0.02027 0.00000 -0.00925 -0.00926 -2.44993 D66 -1.25931 -0.00849 0.00000 -0.07726 -0.07697 -1.33628 D67 1.92208 0.00583 0.00000 -0.05046 -0.05021 1.87187 D68 2.80560 -0.00501 0.00000 0.00898 0.00994 2.81554 D69 -0.29619 0.00931 0.00000 0.03578 0.03669 -0.25949 D70 0.03477 0.00309 0.00000 -0.00647 -0.00617 0.02861 D71 -3.12126 -0.00352 0.00000 -0.00513 -0.00505 -3.12632 D72 -3.11825 0.00865 0.00000 -0.01402 -0.01368 -3.13194 D73 0.00889 0.00204 0.00000 -0.01268 -0.01257 -0.00368 D74 0.31824 0.00288 0.00000 0.00494 0.00423 0.32247 D75 2.50317 -0.00555 0.00000 -0.01288 -0.01327 2.48990 D76 -1.66815 -0.00747 0.00000 -0.01668 -0.01711 -1.68526 D77 -1.68292 0.00485 0.00000 0.00774 0.00750 -1.67542 D78 0.50201 -0.00359 0.00000 -0.01008 -0.01000 0.49200 D79 2.61387 -0.00550 0.00000 -0.01388 -0.01384 2.60003 D80 2.51146 0.00509 0.00000 0.00901 0.00857 2.52003 D81 -1.58679 -0.00335 0.00000 -0.00881 -0.00894 -1.59573 D82 0.52506 -0.00526 0.00000 -0.01261 -0.01277 0.51229 D83 0.31038 -0.01560 0.00000 -0.02674 -0.02679 0.28359 D84 -2.82309 -0.01630 0.00000 -0.03446 -0.03417 -2.85726 D85 -0.53556 0.00758 0.00000 0.02400 0.02427 -0.51129 D86 2.56629 -0.00555 0.00000 -0.00140 -0.00018 2.56611 Item Value Threshold Converged? Maximum Force 0.164313 0.000450 NO RMS Force 0.024717 0.000300 NO Maximum Displacement 0.208326 0.001800 NO RMS Displacement 0.046169 0.001200 NO Predicted change in Energy=-5.746515D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.291722 -1.197788 -0.010793 2 6 0 0.889726 -0.396872 -0.709618 3 6 0 -0.460436 1.564193 0.340089 4 6 0 -1.984039 -0.092090 -0.090298 5 6 0 0.817670 0.770260 -1.453806 6 1 0 1.289823 0.865514 -2.416913 7 6 0 0.017374 1.907547 -0.859432 8 1 0 -0.128571 2.859880 -1.339019 9 1 0 -0.949913 2.353945 0.890855 10 1 0 1.402462 -1.156749 -1.280635 11 6 0 0.791408 1.120792 1.175368 12 1 0 1.496212 1.928656 1.018111 13 1 0 0.585991 1.009955 2.231710 14 6 0 1.405255 -0.205275 0.672634 15 1 0 2.482182 -0.136563 0.757658 16 1 0 1.059563 -1.064637 1.235102 17 6 0 -1.491671 -1.624692 1.459016 18 8 0 -2.413197 -0.753422 2.151487 19 6 0 -3.008180 -0.125073 1.027892 20 8 0 -0.949608 -2.590973 2.020950 21 8 0 -4.190188 0.252450 0.977843 22 1 0 -2.441805 0.067047 -1.054331 23 1 0 -1.522773 -1.994870 -0.696201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.426630 0.000000 3 C 2.905631 2.602037 0.000000 4 C 1.306978 2.955499 2.291260 0.000000 5 C 3.225683 1.386076 2.341355 3.233013 0.000000 6 H 4.087909 2.160684 3.339553 4.128961 1.076836 7 C 3.475202 2.468560 1.336056 2.931855 1.512341 8 H 4.425130 3.469800 2.146706 3.703539 2.296750 9 H 3.680301 3.675974 1.080111 2.831107 3.336143 10 H 2.978726 1.079987 3.674324 3.744167 2.021220 11 C 3.334999 2.422012 1.568887 3.282697 2.652569 12 H 4.313453 2.959891 2.102622 4.174223 2.812949 13 H 3.664526 3.274573 2.231685 3.634732 3.700562 14 C 2.953953 1.487649 2.592760 3.475944 2.412193 15 H 3.994879 2.180957 3.424314 4.546222 2.912645 16 H 2.664305 2.063174 3.165784 3.459197 3.264289 17 C 1.543556 3.446964 3.533331 2.234203 4.421920 18 O 2.476009 4.384329 3.530690 2.376370 5.075258 19 C 2.275041 4.276270 3.133320 1.516674 4.647319 20 O 2.487164 3.956416 4.508878 3.431010 5.147338 21 O 3.388466 5.392093 4.004804 2.475223 5.591037 22 H 2.002866 3.381293 2.848100 1.078997 3.358312 23 H 1.076340 2.893774 3.856084 2.049501 3.701024 6 7 8 9 10 6 H 0.000000 7 C 2.265106 0.000000 8 H 2.674171 1.076217 0.000000 9 H 4.263000 2.049005 2.429591 0.000000 10 H 2.322362 3.389069 4.298928 4.751212 0.000000 11 C 3.635665 2.314848 3.192637 2.152630 3.404780 12 H 3.601702 2.390100 3.010509 2.486080 3.848734 13 H 4.703821 3.268663 4.084474 2.441967 4.206875 14 C 3.271883 2.955919 3.974235 3.484831 2.172688 15 H 3.536068 3.587288 4.493412 4.242599 2.522144 16 H 4.137114 3.782473 4.841445 3.980352 2.540668 17 C 5.381510 4.486550 5.458794 4.055350 4.012563 18 O 6.099474 4.696175 5.518976 3.658705 5.147949 19 C 5.596496 4.104573 4.775392 3.225023 5.084035 20 O 6.054501 5.428474 6.455640 5.072409 4.299964 21 O 6.475395 4.880421 5.353810 3.863060 6.193892 22 H 4.052064 3.077822 3.637584 3.352520 4.040702 23 H 4.365013 4.198518 5.091720 4.664666 3.098549 11 12 13 14 15 11 C 0.000000 12 H 1.083570 0.000000 13 H 1.081822 1.773510 0.000000 14 C 1.545316 2.163629 2.139788 0.000000 15 H 2.148054 2.303280 2.661366 1.082461 0.000000 16 H 2.202629 3.032747 2.349772 1.083686 1.764403 17 C 3.581981 4.663489 3.443123 3.320440 4.300923 18 O 3.838617 4.874584 3.480095 4.131349 5.127183 19 C 4.001349 4.950500 3.956707 4.428436 5.497020 20 O 4.186089 5.235912 3.920352 3.613155 4.404227 21 O 5.060567 5.928444 4.995787 5.622424 6.687326 22 H 4.066399 4.823752 4.566693 4.225688 5.250752 23 H 4.308776 5.239007 4.695585 3.694551 4.648298 16 17 18 19 20 16 H 0.000000 17 C 2.621564 0.000000 18 O 3.605091 1.444935 0.000000 19 C 4.179982 2.175896 1.418200 0.000000 20 O 2.642731 1.242297 2.352812 3.362223 0.000000 21 O 5.418560 3.322225 2.355189 1.241842 4.435593 22 H 4.333796 3.175161 3.309268 2.166413 4.330020 23 H 3.356147 2.186997 3.231621 2.945347 2.840206 21 22 23 21 O 0.000000 22 H 2.687183 0.000000 23 H 3.868847 2.285690 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.535262 0.431737 -1.088743 2 6 0 -1.862878 0.732685 -0.872211 3 6 0 -1.068290 -1.122509 0.770190 4 6 0 0.649937 -0.815130 -0.714090 5 6 0 -2.558020 -0.465799 -0.912481 6 1 0 -3.381272 -0.628029 -1.587398 7 6 0 -2.088843 -1.556004 0.024804 8 1 0 -2.531484 -2.535225 0.083427 9 1 0 -0.740429 -1.795368 1.548913 10 1 0 -2.229773 1.387830 -1.648448 11 6 0 -1.588675 0.181525 1.470262 12 1 0 -2.546213 -0.118822 1.878961 13 1 0 -0.941494 0.531007 2.263583 14 6 0 -1.793523 1.349742 0.479651 15 1 0 -2.674919 1.901489 0.780381 16 1 0 -0.946178 2.024633 0.449613 17 6 0 1.469543 1.173300 -0.109066 18 8 0 2.181477 0.257517 0.752519 19 6 0 1.969285 -0.940280 0.023446 20 8 0 1.624077 2.403677 -0.034267 21 8 0 2.780501 -1.878514 -0.038340 22 1 0 0.570271 -1.522791 -1.524710 23 1 0 0.750255 0.678233 -2.114182 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2818232 0.6966339 0.5599564 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 456.2820276672 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Y3 Computational\Diels_Alder\exo_new_tsberny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999825 -0.005921 -0.007706 0.015987 Ang= -2.14 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = 0.121982276387 A.U. after 15 cycles NFock= 14 Conv=0.61D-08 -V/T= 1.0026 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 0.031128206 -0.082752452 0.055376534 2 6 0.051712747 0.028347224 -0.022133676 3 6 0.036061287 0.020224459 0.075484191 4 6 -0.082325986 0.072457304 -0.018989772 5 6 -0.053502146 0.051500301 0.028401079 6 1 -0.006473522 0.000664490 -0.016486173 7 6 0.048252308 -0.067629803 -0.087104923 8 1 -0.007622838 0.003867343 -0.016043289 9 1 -0.029715914 0.001046588 0.012298198 10 1 -0.004688368 -0.030986486 -0.003634594 11 6 -0.032840800 -0.046738033 -0.010528269 12 1 0.019435215 0.018505390 0.001991477 13 1 -0.010488396 0.001017725 0.022414051 14 6 -0.056115356 0.021648660 0.002323752 15 1 0.024964369 -0.001022218 -0.006678556 16 1 -0.005751035 -0.018660992 0.023391857 17 6 0.051191317 -0.043148669 0.024833295 18 8 0.003001547 -0.030026950 -0.042496728 19 6 -0.025519217 0.058772775 0.009704334 20 8 -0.032170822 0.045644373 -0.008451961 21 8 0.048950634 -0.019515531 0.016278661 22 1 -0.000575269 0.034137575 -0.019472225 23 1 0.033092038 -0.017353072 -0.020477265 ------------------------------------------------------------------- Cartesian Forces: Max 0.087104923 RMS 0.036049888 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.112980024 RMS 0.018010971 Search for a saddle point. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.07252 0.00042 0.00131 0.00256 0.00741 Eigenvalues --- 0.00949 0.00978 0.01065 0.01253 0.01585 Eigenvalues --- 0.01780 0.02048 0.02388 0.02723 0.02837 Eigenvalues --- 0.03181 0.03248 0.03356 0.03534 0.03795 Eigenvalues --- 0.04066 0.04153 0.04382 0.04582 0.04704 Eigenvalues --- 0.04856 0.06234 0.06705 0.06769 0.07294 Eigenvalues --- 0.08422 0.09087 0.09725 0.10422 0.10887 Eigenvalues --- 0.11630 0.12671 0.14729 0.17167 0.20897 Eigenvalues --- 0.21360 0.24971 0.27684 0.28722 0.32352 Eigenvalues --- 0.33002 0.39119 0.39781 0.39881 0.40023 Eigenvalues --- 0.40406 0.40445 0.40888 0.41074 0.41489 Eigenvalues --- 0.43589 0.44301 0.46456 0.56771 0.81133 Eigenvalues --- 0.87002 0.94442 0.95929 Eigenvectors required to have negative eigenvalues: R8 R1 R15 R5 D17 1 -0.62504 -0.62407 -0.19385 0.11323 -0.11207 D29 D23 R9 D16 D40 1 -0.08433 0.08385 0.07971 -0.07382 -0.07179 RFO step: Lambda0=4.793249705D-03 Lambda=-1.22839365D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.641 Iteration 1 RMS(Cart)= 0.04637772 RMS(Int)= 0.00152601 Iteration 2 RMS(Cart)= 0.00157051 RMS(Int)= 0.00090497 Iteration 3 RMS(Cart)= 0.00000121 RMS(Int)= 0.00090497 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00090497 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.58567 -0.01615 0.00000 0.05337 0.05293 4.63860 R2 2.46983 0.11298 0.00000 0.06725 0.06736 2.53719 R3 2.91690 -0.00904 0.00000 -0.03302 -0.03325 2.88365 R4 2.03399 0.01879 0.00000 0.01594 0.01594 2.04993 R5 2.61930 0.01954 0.00000 -0.00769 -0.00835 2.61095 R6 2.04088 0.02150 0.00000 0.02334 0.02334 2.06422 R7 2.81125 0.01379 0.00000 0.00411 0.00483 2.81608 R8 4.32985 -0.02091 0.00000 0.04517 0.04499 4.37485 R9 2.52478 0.07382 0.00000 0.04464 0.04551 2.57029 R10 2.04111 0.02050 0.00000 0.02128 0.02128 2.06240 R11 2.96477 -0.01292 0.00000 -0.06239 -0.06286 2.90191 R12 2.86610 -0.01140 0.00000 -0.02265 -0.02244 2.84366 R13 2.03901 0.02268 0.00000 0.01772 0.01772 2.05673 R14 2.03492 0.01197 0.00000 0.01730 0.01730 2.05223 R15 2.85791 -0.04775 0.00000 -0.08790 -0.08762 2.77029 R16 2.03375 0.01161 0.00000 0.01556 0.01556 2.04932 R17 2.04765 0.02615 0.00000 0.03397 0.03397 2.08162 R18 2.04435 0.02377 0.00000 0.02926 0.02926 2.07361 R19 2.92022 -0.00575 0.00000 -0.01547 -0.01461 2.90562 R20 2.04555 0.02425 0.00000 0.03045 0.03045 2.07600 R21 2.04787 0.02877 0.00000 0.03308 0.03308 2.08095 R22 2.73053 -0.01236 0.00000 -0.03708 -0.03785 2.69268 R23 2.34760 -0.05336 0.00000 -0.03044 -0.03044 2.31716 R24 2.68001 -0.00320 0.00000 -0.00349 -0.00341 2.67660 R25 2.34674 -0.05318 0.00000 -0.03205 -0.03205 2.31470 A1 1.75122 -0.01081 0.00000 -0.01874 -0.01928 1.73194 A2 2.07368 0.00594 0.00000 -0.01109 -0.01056 2.06312 A3 1.82762 -0.01330 0.00000 -0.05806 -0.05669 1.77093 A4 1.79598 -0.00131 0.00000 0.01877 0.01870 1.81468 A5 2.06469 0.01432 0.00000 0.03779 0.03604 2.10072 A6 1.95384 0.00562 0.00000 0.03071 0.02809 1.98193 A7 1.96687 -0.00126 0.00000 -0.02814 -0.02738 1.93950 A8 1.92499 -0.00938 0.00000 -0.02671 -0.02694 1.89805 A9 1.65736 -0.01750 0.00000 -0.05308 -0.05181 1.60555 A10 1.91056 0.00560 0.00000 0.03694 0.03608 1.94664 A11 1.99153 0.01368 0.00000 0.04506 0.04227 2.03380 A12 2.00134 0.00510 0.00000 0.00960 0.00690 2.00824 A13 1.82858 -0.02756 0.00000 -0.07526 -0.07368 1.75490 A14 1.89968 -0.00999 0.00000 -0.03474 -0.03447 1.86521 A15 2.01119 0.00498 0.00000 -0.01180 -0.01113 2.00005 A16 2.01747 0.01888 0.00000 0.04102 0.03704 2.05451 A17 1.83928 0.01414 0.00000 0.05788 0.05532 1.89460 A18 1.87210 0.00110 0.00000 0.02535 0.02396 1.89605 A19 1.82129 -0.01274 0.00000 -0.01308 -0.01340 1.80789 A20 1.86967 -0.00683 0.00000 -0.00233 -0.00372 1.86595 A21 1.98652 0.01845 0.00000 0.04902 0.04774 2.03426 A22 1.90313 -0.00341 0.00000 -0.05205 -0.05222 1.85092 A23 1.92125 -0.00762 0.00000 -0.03614 -0.03519 1.88606 A24 1.95567 0.01002 0.00000 0.04700 0.04517 2.00084 A25 2.13163 -0.00051 0.00000 0.00307 0.00391 2.13554 A26 2.03724 0.00901 0.00000 0.00683 0.00513 2.04238 A27 2.11415 -0.00844 0.00000 -0.01011 -0.00931 2.10484 A28 1.92713 0.00524 0.00000 0.03330 0.03315 1.96028 A29 2.18829 0.00477 0.00000 -0.00639 -0.00633 2.18196 A30 2.16768 -0.01006 0.00000 -0.02679 -0.02674 2.14094 A31 1.80393 0.00186 0.00000 0.00512 0.00490 1.80883 A32 1.97938 -0.00523 0.00000 -0.00637 -0.00566 1.97371 A33 1.96739 0.00225 0.00000 -0.00222 -0.00332 1.96407 A34 1.91942 -0.00094 0.00000 -0.00700 -0.00706 1.91236 A35 1.91154 -0.00892 0.00000 -0.01452 -0.01417 1.89737 A36 1.88092 0.00995 0.00000 0.02277 0.02307 1.90398 A37 1.84953 0.00789 0.00000 0.02313 0.02285 1.87238 A38 2.01078 -0.00836 0.00000 -0.03206 -0.03143 1.97935 A39 1.84376 0.00394 0.00000 0.01820 0.01776 1.86152 A40 1.89144 -0.00281 0.00000 0.00099 0.00056 1.89200 A41 1.96592 -0.00148 0.00000 -0.00846 -0.00809 1.95782 A42 1.90386 0.00091 0.00000 -0.00194 -0.00188 1.90197 A43 1.95216 -0.01695 0.00000 -0.02144 -0.02205 1.93012 A44 2.20102 0.03018 0.00000 0.06098 0.06126 2.26227 A45 2.13000 -0.01323 0.00000 -0.03953 -0.03925 2.09076 A46 1.72646 0.05137 0.00000 0.05915 0.05912 1.78558 A47 1.88647 -0.01522 0.00000 -0.01273 -0.01287 1.87360 A48 2.22232 0.02448 0.00000 0.05098 0.05069 2.27300 A49 2.17237 -0.00994 0.00000 -0.04015 -0.04005 2.13232 D1 -0.38317 -0.00551 0.00000 0.00118 0.00118 -0.38198 D2 -2.52413 -0.00497 0.00000 -0.00712 -0.00708 -2.53121 D3 1.68904 0.00039 0.00000 0.01514 0.01478 1.70382 D4 -2.32156 0.00079 0.00000 -0.00469 -0.00464 -2.32620 D5 1.82066 0.00132 0.00000 -0.01299 -0.01291 1.80776 D6 -0.24936 0.00669 0.00000 0.00927 0.00895 -0.24040 D7 1.76536 0.00046 0.00000 0.01224 0.01243 1.77779 D8 -0.37561 0.00099 0.00000 0.00394 0.00417 -0.37144 D9 -2.44563 0.00636 0.00000 0.02620 0.02603 -2.41960 D10 -0.52072 -0.01040 0.00000 -0.02606 -0.02560 -0.54631 D11 -2.53735 0.00231 0.00000 0.03991 0.04042 -2.49693 D12 1.57406 -0.01794 0.00000 -0.05191 -0.05191 1.52215 D13 1.62573 -0.00864 0.00000 -0.03860 -0.03800 1.58773 D14 -0.39091 0.00407 0.00000 0.02737 0.02802 -0.36288 D15 -2.56268 -0.01618 0.00000 -0.06445 -0.06431 -2.62699 D16 -2.49372 0.00679 0.00000 0.04066 0.04173 -2.45199 D17 1.77283 0.01950 0.00000 0.10663 0.10775 1.88058 D18 -0.39894 -0.00076 0.00000 0.01481 0.01541 -0.38353 D19 1.99259 -0.00612 0.00000 -0.00945 -0.00994 1.98265 D20 -1.14979 -0.00530 0.00000 0.00072 0.00049 -1.14930 D21 0.07901 0.00535 0.00000 0.00584 0.00595 0.08497 D22 -3.06336 0.00617 0.00000 0.01601 0.01638 -3.04698 D23 -2.15624 -0.01486 0.00000 -0.07251 -0.07289 -2.22913 D24 0.98456 -0.01404 0.00000 -0.06234 -0.06246 0.92211 D25 -2.22549 0.00806 0.00000 0.03632 0.03606 -2.18943 D26 0.89694 0.01128 0.00000 0.02382 0.02383 0.92078 D27 -0.07646 -0.00082 0.00000 0.00934 0.00811 -0.06836 D28 3.04597 0.00241 0.00000 -0.00316 -0.00413 3.04184 D29 2.19290 0.02261 0.00000 0.09286 0.09335 2.28625 D30 -0.96785 0.02583 0.00000 0.08036 0.08112 -0.88673 D31 -1.36967 -0.01074 0.00000 -0.01975 -0.02033 -1.39000 D32 2.82251 -0.00777 0.00000 -0.01812 -0.01790 2.80461 D33 0.71998 -0.00668 0.00000 -0.00932 -0.00903 0.71095 D34 0.68260 -0.01727 0.00000 -0.06622 -0.06790 0.61470 D35 -1.40841 -0.01430 0.00000 -0.06458 -0.06547 -1.47388 D36 2.77224 -0.01322 0.00000 -0.05579 -0.05660 2.71565 D37 2.90602 0.00798 0.00000 0.03686 0.03593 2.94195 D38 0.81501 0.01096 0.00000 0.03849 0.03836 0.85338 D39 -1.28752 0.01204 0.00000 0.04729 0.04723 -1.24029 D40 1.59150 0.00227 0.00000 0.02181 0.02084 1.61234 D41 -2.69862 -0.01332 0.00000 -0.00998 -0.01064 -2.70926 D42 -0.54661 -0.00805 0.00000 -0.00944 -0.00933 -0.55594 D43 -2.52408 0.00296 0.00000 0.00703 0.00736 -2.51672 D44 -0.53102 -0.01263 0.00000 -0.02476 -0.02412 -0.55514 D45 1.62099 -0.00735 0.00000 -0.02422 -0.02282 1.59818 D46 -0.42104 0.00026 0.00000 0.00592 0.00569 -0.41535 D47 1.57203 -0.01533 0.00000 -0.02588 -0.02579 1.54623 D48 -2.55915 -0.01005 0.00000 -0.02534 -0.02448 -2.58363 D49 -1.16890 -0.01740 0.00000 -0.03449 -0.03514 -1.20404 D50 1.98621 -0.01294 0.00000 -0.04434 -0.04471 1.94150 D51 3.02377 0.00354 0.00000 0.03812 0.03871 3.06248 D52 -0.10430 0.00800 0.00000 0.02827 0.02914 -0.07516 D53 0.96023 -0.01836 0.00000 -0.05685 -0.05939 0.90084 D54 -2.16784 -0.01390 0.00000 -0.06671 -0.06897 -2.23680 D55 2.86110 -0.00080 0.00000 0.00542 0.00530 2.86640 D56 -1.34447 -0.00344 0.00000 -0.00305 -0.00303 -1.34750 D57 0.79895 0.00759 0.00000 0.02074 0.02085 0.81980 D58 0.85471 0.02114 0.00000 0.06613 0.06621 0.92092 D59 2.93232 0.01850 0.00000 0.05765 0.05788 2.99020 D60 -1.20744 0.02953 0.00000 0.08144 0.08176 -1.12568 D61 -1.30403 -0.00956 0.00000 -0.02803 -0.02854 -1.33258 D62 0.77358 -0.01219 0.00000 -0.03651 -0.03687 0.73671 D63 2.91700 -0.00117 0.00000 -0.01272 -0.01299 2.90401 D64 0.62510 -0.02752 0.00000 -0.07637 -0.07538 0.54973 D65 -2.44993 -0.01581 0.00000 -0.04328 -0.04244 -2.49237 D66 -1.33628 -0.00770 0.00000 -0.03530 -0.03482 -1.37110 D67 1.87187 0.00400 0.00000 -0.00220 -0.00188 1.87000 D68 2.81554 -0.00232 0.00000 0.01552 0.01720 2.83274 D69 -0.25949 0.00938 0.00000 0.04861 0.05014 -0.20935 D70 0.02861 0.00317 0.00000 0.01594 0.01527 0.04388 D71 -3.12632 -0.00109 0.00000 0.02584 0.02476 -3.10156 D72 -3.13194 0.00644 0.00000 0.00373 0.00342 -3.12852 D73 -0.00368 0.00218 0.00000 0.01363 0.01290 0.00923 D74 0.32247 0.00168 0.00000 0.00870 0.00780 0.33028 D75 2.48990 -0.00525 0.00000 -0.01538 -0.01603 2.47387 D76 -1.68526 -0.00696 0.00000 -0.02252 -0.02310 -1.70836 D77 -1.67542 0.00363 0.00000 0.01272 0.01240 -1.66303 D78 0.49200 -0.00330 0.00000 -0.01136 -0.01143 0.48057 D79 2.60003 -0.00502 0.00000 -0.01850 -0.01850 2.58152 D80 2.52003 0.00397 0.00000 0.01599 0.01558 2.53561 D81 -1.59573 -0.00296 0.00000 -0.00809 -0.00825 -1.60398 D82 0.51229 -0.00468 0.00000 -0.01523 -0.01532 0.49697 D83 0.28359 -0.01294 0.00000 -0.03865 -0.03906 0.24452 D84 -2.85726 -0.01374 0.00000 -0.04839 -0.04838 -2.90563 D85 -0.51129 0.00868 0.00000 0.05085 0.05173 -0.45957 D86 2.56611 -0.00097 0.00000 0.02321 0.02621 2.59232 Item Value Threshold Converged? Maximum Force 0.112980 0.000450 NO RMS Force 0.018011 0.000300 NO Maximum Displacement 0.164508 0.001800 NO RMS Displacement 0.046184 0.001200 NO Predicted change in Energy=-6.292063D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.277303 -1.216985 -0.017106 2 6 0 0.917601 -0.376946 -0.725616 3 6 0 -0.437298 1.570766 0.363914 4 6 0 -1.985810 -0.081070 -0.118879 5 6 0 0.791094 0.777942 -1.473414 6 1 0 1.221773 0.878212 -2.465300 7 6 0 0.006959 1.868758 -0.886613 8 1 0 -0.181306 2.800685 -1.408252 9 1 0 -0.967136 2.350656 0.913585 10 1 0 1.430415 -1.162647 -1.284993 11 6 0 0.756667 1.100667 1.207475 12 1 0 1.495637 1.908248 1.084420 13 1 0 0.512874 0.984467 2.271027 14 6 0 1.367205 -0.210361 0.685348 15 1 0 2.459031 -0.150893 0.791368 16 1 0 1.001008 -1.088905 1.239142 17 6 0 -1.454442 -1.632411 1.440494 18 8 0 -2.365616 -0.759923 2.102977 19 6 0 -2.969287 -0.075069 1.020048 20 8 0 -0.934295 -2.554223 2.059566 21 8 0 -4.127721 0.320571 1.062952 22 1 0 -2.418766 0.136668 -1.093405 23 1 0 -1.435719 -2.026970 -0.721070 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.454640 0.000000 3 C 2.936382 2.610825 0.000000 4 C 1.342625 2.980851 2.315069 0.000000 5 C 3.221620 1.381655 2.348039 3.206847 0.000000 6 H 4.077853 2.166666 3.352104 4.088338 1.085991 7 C 3.453575 2.428657 1.360140 2.891778 1.465974 8 H 4.390691 3.430878 2.172281 3.636376 2.245283 9 H 3.700060 3.698517 1.091373 2.831425 3.355974 10 H 2.990356 1.092340 3.698485 3.768319 2.051858 11 C 3.317852 2.438459 1.535624 3.267553 2.700464 12 H 4.320837 2.971947 2.090278 4.186382 2.883832 13 H 3.645088 3.316190 2.209899 3.618071 3.760438 14 C 2.915503 1.490206 2.555771 3.450538 2.443134 15 H 3.968674 2.174476 3.396402 4.537625 2.962092 16 H 2.604854 2.091439 3.147792 3.432351 3.299567 17 C 1.525960 3.448886 3.529016 2.262887 4.398079 18 O 2.426537 4.350532 3.489250 2.354090 5.012028 19 C 2.289644 4.271577 3.090349 1.504798 4.591889 20 O 2.493676 3.990901 4.487513 3.459449 5.153856 21 O 3.414013 5.398221 3.958645 2.479077 5.553115 22 H 2.072132 3.395646 2.847215 1.088376 3.295276 23 H 1.084776 2.874146 3.888154 2.109920 3.659543 6 7 8 9 10 6 H 0.000000 7 C 2.224681 0.000000 8 H 2.604205 1.084453 0.000000 9 H 4.286756 2.102808 2.492184 0.000000 10 H 2.366804 3.372588 4.280284 4.788036 0.000000 11 C 3.708786 2.353132 3.257588 2.149498 3.433500 12 H 3.706277 2.470363 3.134006 2.508019 3.879274 13 H 4.790263 3.317923 4.161445 2.428899 4.254086 14 C 3.336574 2.940080 3.980885 3.472758 2.189312 15 H 3.632596 3.592669 4.530068 4.243973 2.528433 16 H 4.200140 3.775545 4.851337 3.976199 2.561461 17 C 5.359159 4.450765 5.421123 4.047212 3.996418 18 O 6.035065 4.634300 5.456911 3.611939 5.103957 19 C 5.533659 4.033840 4.683956 3.147076 5.084625 20 O 6.074920 5.397100 6.424001 5.037081 4.326015 21 O 6.432466 4.826311 5.275605 3.759369 6.213345 22 H 3.960494 2.987816 3.493186 3.322195 4.067078 23 H 4.306354 4.157574 5.035080 4.696304 3.046275 11 12 13 14 15 11 C 0.000000 12 H 1.101547 0.000000 13 H 1.097306 1.796450 0.000000 14 C 1.537585 2.159689 2.161451 0.000000 15 H 2.153507 2.292176 2.695544 1.098572 0.000000 16 H 2.203391 3.041632 2.366840 1.101193 1.790586 17 C 3.523212 4.622340 3.377597 3.248718 4.234564 18 O 3.743311 4.802695 3.369991 4.030589 5.036711 19 C 3.911550 4.886025 3.848767 4.351493 5.433662 20 O 4.116264 5.173889 3.829012 3.560767 4.347295 21 O 4.948403 5.843230 4.841004 5.533416 6.609186 22 H 4.038158 4.817050 4.542320 4.197377 5.237172 23 H 4.278780 5.228631 4.671018 3.624150 4.579979 16 17 18 19 20 16 H 0.000000 17 C 2.522930 0.000000 18 O 3.491218 1.424906 0.000000 19 C 4.103548 2.212881 1.416397 0.000000 20 O 2.562352 1.226188 2.295664 3.371645 0.000000 21 O 5.321798 3.332131 2.313900 1.224884 4.410855 22 H 4.317135 3.237314 3.320174 2.194217 4.402927 23 H 3.264971 2.197359 3.231928 3.032035 2.874257 21 22 23 21 O 0.000000 22 H 2.757575 0.000000 23 H 3.992563 2.405482 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.522548 0.447915 -1.118400 2 6 0 -1.898984 0.741288 -0.843865 3 6 0 -1.063634 -1.100190 0.807667 4 6 0 0.626320 -0.839871 -0.753048 5 6 0 -2.556401 -0.472954 -0.892777 6 1 0 -3.373148 -0.664323 -1.582472 7 6 0 -2.077870 -1.526123 0.007737 8 1 0 -2.502678 -2.523839 0.019517 9 1 0 -0.690839 -1.791023 1.565868 10 1 0 -2.259792 1.423988 -1.616486 11 6 0 -1.500056 0.199241 1.499877 12 1 0 -2.465637 -0.063422 1.960385 13 1 0 -0.799504 0.528736 2.277526 14 6 0 -1.724782 1.349980 0.505158 15 1 0 -2.595969 1.930749 0.837724 16 1 0 -0.852474 2.018847 0.439403 17 6 0 1.451695 1.180370 -0.154683 18 8 0 2.149917 0.252305 0.670870 19 6 0 1.918386 -0.976759 0.006059 20 8 0 1.642719 2.383530 -0.015207 21 8 0 2.734698 -1.889872 0.020298 22 1 0 0.479479 -1.581187 -1.536277 23 1 0 0.658555 0.736391 -2.155233 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2778729 0.7106396 0.5699563 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 457.6076389897 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Y3 Computational\Diels_Alder\exo_new_tsberny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999975 0.001463 -0.005737 0.003908 Ang= 0.81 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = 0.590671697319E-01 A.U. after 14 cycles NFock= 13 Conv=0.98D-08 -V/T= 1.0013 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 0.002443528 -0.042624484 0.035231715 2 6 0.051113904 0.016837888 -0.017966776 3 6 0.031603388 0.033093779 0.042142150 4 6 -0.051512082 0.026841923 -0.021584194 5 6 -0.034408289 0.028657494 0.017349587 6 1 -0.007102130 -0.001859664 -0.010786462 7 6 0.023007237 -0.044549386 -0.043807354 8 1 -0.008723901 0.000477965 -0.009861015 9 1 -0.022181801 -0.003066367 0.004209535 10 1 -0.007286980 -0.020952524 0.000880841 11 6 -0.021893035 -0.035079319 -0.005875121 12 1 0.011412800 0.010424771 0.004201120 13 1 -0.006551866 0.000397250 0.011852024 14 6 -0.043251529 0.011495880 0.001095026 15 1 0.013967869 -0.002008564 -0.005142798 16 1 -0.001374768 -0.009379430 0.014447868 17 6 0.031835749 -0.014923093 0.008099191 18 8 -0.005145046 -0.019494781 -0.021095572 19 6 0.004611665 0.036729570 0.009681879 20 8 -0.013917918 0.016801731 0.000008598 21 8 0.018218038 -0.007079437 0.009810647 22 1 0.004551621 0.026036832 -0.008889027 23 1 0.030583547 -0.006778033 -0.014001861 ------------------------------------------------------------------- Cartesian Forces: Max 0.051512082 RMS 0.021977389 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.060866883 RMS 0.010487945 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.07267 0.00017 0.00113 0.00258 0.00737 Eigenvalues --- 0.00926 0.00967 0.01076 0.01228 0.01584 Eigenvalues --- 0.01782 0.02047 0.02382 0.02723 0.02732 Eigenvalues --- 0.03173 0.03247 0.03353 0.03547 0.03792 Eigenvalues --- 0.04039 0.04156 0.04350 0.04500 0.04699 Eigenvalues --- 0.04863 0.06230 0.06671 0.06715 0.07290 Eigenvalues --- 0.08359 0.09123 0.09713 0.10403 0.10693 Eigenvalues --- 0.11584 0.12675 0.14774 0.17347 0.20951 Eigenvalues --- 0.21672 0.25104 0.27941 0.28790 0.32394 Eigenvalues --- 0.32991 0.39113 0.39777 0.39886 0.40023 Eigenvalues --- 0.40380 0.40446 0.40884 0.41066 0.41485 Eigenvalues --- 0.43536 0.44277 0.46416 0.56789 0.80729 Eigenvalues --- 0.86192 0.94438 0.96197 Eigenvectors required to have negative eigenvalues: R8 R1 R15 D17 R5 1 -0.61941 -0.61936 -0.21302 -0.11423 0.11313 D29 D23 D16 R9 D54 1 -0.08791 0.08478 -0.07929 0.07805 0.07298 RFO step: Lambda0=6.734626727D-04 Lambda=-7.48649432D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.764 Iteration 1 RMS(Cart)= 0.06570031 RMS(Int)= 0.00214983 Iteration 2 RMS(Cart)= 0.00218234 RMS(Int)= 0.00123381 Iteration 3 RMS(Cart)= 0.00000190 RMS(Int)= 0.00123381 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00123381 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.63860 -0.01288 0.00000 -0.04202 -0.04257 4.59602 R2 2.53719 0.06087 0.00000 0.05762 0.05776 2.59496 R3 2.88365 -0.00477 0.00000 -0.02729 -0.02727 2.85638 R4 2.04993 0.00968 0.00000 0.00957 0.00957 2.05950 R5 2.61095 0.01121 0.00000 -0.00198 -0.00235 2.60860 R6 2.06422 0.01120 0.00000 0.01472 0.01472 2.07894 R7 2.81608 0.00710 0.00000 0.00066 0.00132 2.81741 R8 4.37485 -0.01547 0.00000 -0.04758 -0.04765 4.32719 R9 2.57029 0.03669 0.00000 0.03116 0.03183 2.60212 R10 2.06240 0.01070 0.00000 0.01374 0.01374 2.07614 R11 2.90191 -0.00600 0.00000 -0.04454 -0.04494 2.85697 R12 2.84366 -0.00492 0.00000 -0.01851 -0.01831 2.82534 R13 2.05673 0.01136 0.00000 0.00875 0.00875 2.06548 R14 2.05223 0.00686 0.00000 0.01413 0.01413 2.06635 R15 2.77029 -0.02306 0.00000 -0.05165 -0.05124 2.71905 R16 2.04932 0.00667 0.00000 0.01336 0.01336 2.06268 R17 2.08162 0.01483 0.00000 0.02860 0.02860 2.11022 R18 2.07361 0.01290 0.00000 0.02334 0.02334 2.09695 R19 2.90562 -0.00224 0.00000 -0.01170 -0.01088 2.89473 R20 2.07600 0.01328 0.00000 0.02543 0.02543 2.10143 R21 2.08095 0.01521 0.00000 0.02567 0.02567 2.10663 R22 2.69268 -0.00488 0.00000 -0.01840 -0.01924 2.67344 R23 2.31716 -0.01853 0.00000 -0.00800 -0.00800 2.30916 R24 2.67660 -0.00092 0.00000 -0.00607 -0.00639 2.67021 R25 2.31470 -0.01917 0.00000 -0.00876 -0.00876 2.30593 A1 1.73194 -0.00549 0.00000 -0.00450 -0.00497 1.72697 A2 2.06312 0.00225 0.00000 -0.01840 -0.01794 2.04519 A3 1.77093 -0.01093 0.00000 -0.08139 -0.07974 1.69119 A4 1.81468 -0.00011 0.00000 0.01561 0.01541 1.83009 A5 2.10072 0.00931 0.00000 0.04647 0.04429 2.14501 A6 1.98193 0.00435 0.00000 0.03561 0.03147 2.01339 A7 1.93950 -0.00426 0.00000 -0.05689 -0.05606 1.88343 A8 1.89805 -0.00631 0.00000 -0.03316 -0.03285 1.86520 A9 1.60555 -0.01163 0.00000 -0.04210 -0.04065 1.56490 A10 1.94664 0.00555 0.00000 0.05114 0.04903 1.99567 A11 2.03380 0.00896 0.00000 0.03725 0.03307 2.06687 A12 2.00824 0.00256 0.00000 0.01194 0.00886 2.01710 A13 1.75490 -0.01897 0.00000 -0.09436 -0.09269 1.66220 A14 1.86521 -0.00697 0.00000 -0.04156 -0.04096 1.82425 A15 2.00005 0.00041 0.00000 -0.01588 -0.01455 1.98550 A16 2.05451 0.01039 0.00000 0.04024 0.03398 2.08849 A17 1.89460 0.01077 0.00000 0.05923 0.05519 1.94979 A18 1.89605 0.00289 0.00000 0.04042 0.03808 1.93414 A19 1.80789 -0.00605 0.00000 -0.00144 -0.00181 1.80608 A20 1.86595 -0.00392 0.00000 0.00017 -0.00177 1.86418 A21 2.03426 0.01184 0.00000 0.05761 0.05560 2.08986 A22 1.85092 -0.00688 0.00000 -0.07708 -0.07698 1.77394 A23 1.88606 -0.00647 0.00000 -0.05537 -0.05389 1.83217 A24 2.00084 0.00830 0.00000 0.05640 0.05180 2.05264 A25 2.13554 -0.00059 0.00000 -0.00614 -0.00547 2.13007 A26 2.04238 0.00410 0.00000 0.01132 0.00990 2.05228 A27 2.10484 -0.00348 0.00000 -0.00577 -0.00521 2.09963 A28 1.96028 0.00432 0.00000 0.03084 0.03045 1.99073 A29 2.18196 0.00095 0.00000 -0.01355 -0.01348 2.16848 A30 2.14094 -0.00528 0.00000 -0.01722 -0.01711 2.12383 A31 1.80883 0.00106 0.00000 0.00207 0.00194 1.81077 A32 1.97371 -0.00248 0.00000 -0.00484 -0.00428 1.96943 A33 1.96407 0.00096 0.00000 0.00279 0.00184 1.96591 A34 1.91236 -0.00114 0.00000 -0.00956 -0.00965 1.90270 A35 1.89737 -0.00510 0.00000 -0.00829 -0.00806 1.88931 A36 1.90398 0.00604 0.00000 0.01601 0.01630 1.92029 A37 1.87238 0.00604 0.00000 0.03102 0.03063 1.90302 A38 1.97935 -0.00607 0.00000 -0.03536 -0.03486 1.94449 A39 1.86152 0.00274 0.00000 0.02112 0.02084 1.88236 A40 1.89200 -0.00136 0.00000 0.00612 0.00584 1.89784 A41 1.95782 -0.00152 0.00000 -0.01517 -0.01494 1.94288 A42 1.90197 0.00013 0.00000 -0.00829 -0.00825 1.89372 A43 1.93012 -0.00936 0.00000 -0.01455 -0.01509 1.91503 A44 2.26227 0.01807 0.00000 0.05052 0.05078 2.31305 A45 2.09076 -0.00872 0.00000 -0.03605 -0.03580 2.05496 A46 1.78558 0.02794 0.00000 0.04565 0.04484 1.83042 A47 1.87360 -0.00681 0.00000 0.00116 0.00072 1.87432 A48 2.27300 0.01483 0.00000 0.04448 0.04444 2.31744 A49 2.13232 -0.00860 0.00000 -0.04748 -0.04707 2.08525 D1 -0.38198 -0.00361 0.00000 -0.01362 -0.01351 -0.39550 D2 -2.53121 -0.00347 0.00000 -0.01786 -0.01828 -2.54948 D3 1.70382 -0.00023 0.00000 -0.00677 -0.00685 1.69697 D4 -2.32620 -0.00083 0.00000 -0.02236 -0.02193 -2.34814 D5 1.80776 -0.00070 0.00000 -0.02661 -0.02670 1.78106 D6 -0.24040 0.00255 0.00000 -0.01551 -0.01527 -0.25567 D7 1.77779 0.00083 0.00000 0.00770 0.00758 1.78537 D8 -0.37144 0.00097 0.00000 0.00345 0.00282 -0.36862 D9 -2.41960 0.00421 0.00000 0.01455 0.01425 -2.40535 D10 -0.54631 -0.00714 0.00000 -0.02868 -0.02851 -0.57482 D11 -2.49693 0.00458 0.00000 0.05763 0.05797 -2.43896 D12 1.52215 -0.01295 0.00000 -0.06710 -0.06724 1.45491 D13 1.58773 -0.00691 0.00000 -0.04504 -0.04469 1.54304 D14 -0.36288 0.00481 0.00000 0.04127 0.04179 -0.32110 D15 -2.62699 -0.01272 0.00000 -0.08346 -0.08342 -2.71041 D16 -2.45199 0.00639 0.00000 0.05606 0.05713 -2.39486 D17 1.88058 0.01811 0.00000 0.14237 0.14361 2.02419 D18 -0.38353 0.00058 0.00000 0.01764 0.01840 -0.36513 D19 1.98265 -0.00283 0.00000 0.00130 0.00067 1.98332 D20 -1.14930 -0.00196 0.00000 0.01038 0.01010 -1.13920 D21 0.08497 0.00293 0.00000 0.00481 0.00488 0.08985 D22 -3.04698 0.00380 0.00000 0.01389 0.01430 -3.03268 D23 -2.22913 -0.01247 0.00000 -0.09553 -0.09627 -2.32541 D24 0.92211 -0.01160 0.00000 -0.08645 -0.08685 0.83526 D25 -2.18943 0.00611 0.00000 0.04979 0.04952 -2.13990 D26 0.92078 0.00685 0.00000 0.02831 0.02826 0.94903 D27 -0.06836 -0.00110 0.00000 0.00307 0.00099 -0.06737 D28 3.04184 -0.00036 0.00000 -0.01841 -0.02028 3.02157 D29 2.28625 0.01838 0.00000 0.11687 0.11754 2.40380 D30 -0.88673 0.01913 0.00000 0.09539 0.09628 -0.79045 D31 -1.39000 -0.00560 0.00000 -0.00140 -0.00216 -1.39216 D32 2.80461 -0.00432 0.00000 -0.00859 -0.00833 2.79628 D33 0.71095 -0.00272 0.00000 0.00854 0.00887 0.71982 D34 0.61470 -0.01467 0.00000 -0.08060 -0.08218 0.53252 D35 -1.47388 -0.01339 0.00000 -0.08779 -0.08835 -1.56223 D36 2.71565 -0.01179 0.00000 -0.07067 -0.07115 2.64449 D37 2.94195 0.00696 0.00000 0.05507 0.05376 2.99571 D38 0.85338 0.00824 0.00000 0.04788 0.04759 0.90096 D39 -1.24029 0.00984 0.00000 0.06501 0.06478 -1.17550 D40 1.61234 0.00203 0.00000 0.01628 0.01510 1.62745 D41 -2.70926 -0.00741 0.00000 -0.01340 -0.01489 -2.72415 D42 -0.55594 -0.00513 0.00000 -0.02189 -0.02117 -0.57711 D43 -2.51672 0.00157 0.00000 -0.00181 -0.00123 -2.51796 D44 -0.55514 -0.00787 0.00000 -0.03149 -0.03123 -0.58637 D45 1.59818 -0.00558 0.00000 -0.03998 -0.03750 1.56067 D46 -0.41535 0.00054 0.00000 0.00993 0.00938 -0.40597 D47 1.54623 -0.00890 0.00000 -0.01975 -0.02061 1.52562 D48 -2.58363 -0.00661 0.00000 -0.02825 -0.02689 -2.61052 D49 -1.20404 -0.01104 0.00000 -0.03605 -0.03657 -1.24061 D50 1.94150 -0.00940 0.00000 -0.05819 -0.05865 1.88286 D51 3.06248 0.00543 0.00000 0.05953 0.06029 3.12277 D52 -0.07516 0.00707 0.00000 0.03739 0.03821 -0.03695 D53 0.90084 -0.01560 0.00000 -0.07666 -0.07908 0.82176 D54 -2.23680 -0.01396 0.00000 -0.09881 -0.10115 -2.33796 D55 2.86640 -0.00052 0.00000 0.00018 -0.00004 2.86636 D56 -1.34750 -0.00249 0.00000 -0.01248 -0.01257 -1.36007 D57 0.81980 0.00444 0.00000 0.00743 0.00748 0.82728 D58 0.92092 0.01580 0.00000 0.08745 0.08807 1.00899 D59 2.99020 0.01383 0.00000 0.07480 0.07554 3.06574 D60 -1.12568 0.02075 0.00000 0.09471 0.09559 -1.03009 D61 -1.33258 -0.00707 0.00000 -0.03413 -0.03491 -1.36748 D62 0.73671 -0.00904 0.00000 -0.04679 -0.04744 0.68927 D63 2.90401 -0.00211 0.00000 -0.02688 -0.02738 2.87662 D64 0.54973 -0.01813 0.00000 -0.08893 -0.08802 0.46171 D65 -2.49237 -0.01058 0.00000 -0.06410 -0.06359 -2.55596 D66 -1.37110 -0.00674 0.00000 -0.05434 -0.05410 -1.42520 D67 1.87000 0.00082 0.00000 -0.02951 -0.02967 1.84032 D68 2.83274 0.00117 0.00000 0.03449 0.03698 2.86972 D69 -0.20935 0.00873 0.00000 0.05933 0.06141 -0.14795 D70 0.04388 0.00226 0.00000 0.01365 0.01263 0.05650 D71 -3.10156 0.00069 0.00000 0.03520 0.03408 -3.06749 D72 -3.12852 0.00304 0.00000 -0.00745 -0.00826 -3.13678 D73 0.00923 0.00147 0.00000 0.01410 0.01319 0.02241 D74 0.33028 0.00032 0.00000 0.00099 0.00017 0.33045 D75 2.47387 -0.00418 0.00000 -0.01955 -0.02012 2.45375 D76 -1.70836 -0.00588 0.00000 -0.03528 -0.03576 -1.74412 D77 -1.66303 0.00159 0.00000 0.00195 0.00168 -1.66135 D78 0.48057 -0.00292 0.00000 -0.01860 -0.01861 0.46196 D79 2.58152 -0.00461 0.00000 -0.03432 -0.03426 2.54727 D80 2.53561 0.00243 0.00000 0.00903 0.00866 2.54427 D81 -1.60398 -0.00208 0.00000 -0.01152 -0.01163 -1.61561 D82 0.49697 -0.00377 0.00000 -0.02724 -0.02727 0.46970 D83 0.24452 -0.00956 0.00000 -0.05090 -0.05144 0.19308 D84 -2.90563 -0.01016 0.00000 -0.05843 -0.05876 -2.96439 D85 -0.45957 0.00895 0.00000 0.07086 0.07210 -0.38747 D86 2.59232 0.00376 0.00000 0.05456 0.05740 2.64972 Item Value Threshold Converged? Maximum Force 0.060867 0.000450 NO RMS Force 0.010488 0.000300 NO Maximum Displacement 0.253923 0.001800 NO RMS Displacement 0.065835 0.001200 NO Predicted change in Energy=-4.619360D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.237010 -1.213788 -0.044132 2 6 0 0.942574 -0.379487 -0.728618 3 6 0 -0.438003 1.573172 0.391278 4 6 0 -1.956763 -0.049946 -0.158520 5 6 0 0.743400 0.757780 -1.485244 6 1 0 1.117423 0.846425 -2.508923 7 6 0 -0.039218 1.816128 -0.904106 8 1 0 -0.295726 2.715222 -1.467366 9 1 0 -1.025587 2.329100 0.930109 10 1 0 1.444017 -1.198834 -1.264819 11 6 0 0.705806 1.073350 1.244247 12 1 0 1.469770 1.883958 1.165208 13 1 0 0.424211 0.944539 2.309822 14 6 0 1.322120 -0.220963 0.704427 15 1 0 2.426001 -0.169978 0.828768 16 1 0 0.944462 -1.111535 1.258493 17 6 0 -1.395422 -1.626965 1.401177 18 8 0 -2.298948 -0.753659 2.051115 19 6 0 -2.887551 -0.000521 1.010469 20 8 0 -0.891903 -2.521141 2.064573 21 8 0 -4.015921 0.441502 1.153306 22 1 0 -2.350819 0.250331 -1.132794 23 1 0 -1.301349 -2.023455 -0.770800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.432112 0.000000 3 C 2.931746 2.640652 0.000000 4 C 1.373192 2.973175 2.289852 0.000000 5 C 3.144186 1.380409 2.362608 3.115044 0.000000 6 H 3.982841 2.168621 3.370264 3.972215 1.093466 7 C 3.369667 2.411522 1.376982 2.777609 1.438859 8 H 4.283542 3.414141 2.186111 3.481132 2.216232 9 H 3.680475 3.736507 1.098645 2.777060 3.381168 10 H 2.945880 1.100130 3.737469 3.756215 2.089926 11 C 3.265801 2.461502 1.511845 3.212293 2.747930 12 H 4.287796 2.997950 2.082104 4.151310 2.969982 13 H 3.599879 3.354678 2.195313 3.570819 3.813042 14 C 2.845205 1.490907 2.532788 3.394849 2.467289 15 H 3.907575 2.160995 3.381196 4.494193 3.007745 16 H 2.542854 2.117665 3.141803 3.398824 3.326087 17 C 1.511531 3.399772 3.489616 2.287957 4.311959 18 O 2.393636 4.286536 3.410618 2.344097 4.903689 19 C 2.304015 4.223494 2.976607 1.495107 4.470728 20 O 2.504977 3.969119 4.446272 3.490398 5.101641 21 O 3.449084 5.366781 3.829211 2.490490 5.450973 22 H 2.137616 3.377347 2.780570 1.093003 3.155300 23 H 1.089839 2.782014 3.877050 2.167762 3.525152 6 7 8 9 10 6 H 0.000000 7 C 2.203084 0.000000 8 H 2.564027 1.091525 0.000000 9 H 4.314830 2.144857 2.535680 0.000000 10 H 2.416101 3.379364 4.288073 4.833527 0.000000 11 C 3.782486 2.392112 3.324402 2.161785 3.464562 12 H 3.834040 2.561974 3.276953 2.545630 3.925469 13 H 4.869339 3.362108 4.233294 2.433625 4.290933 14 C 3.392172 2.930932 3.994408 3.473541 2.202050 15 H 3.726342 3.608985 4.583056 4.262525 2.530997 16 H 4.249346 3.770368 4.859264 3.978304 2.573767 17 C 5.265066 4.359875 5.319066 4.001142 3.918322 18 O 5.918260 4.521451 5.331580 3.518737 5.020298 19 C 5.398449 3.883145 4.498054 2.983371 5.037397 20 O 6.024513 5.324663 6.344251 4.982943 4.276666 21 O 6.318789 4.683664 5.087001 3.543295 6.192653 22 H 3.778592 2.801342 3.226613 3.214512 4.064270 23 H 4.136150 4.043903 4.894032 4.681226 2.908796 11 12 13 14 15 11 C 0.000000 12 H 1.116680 0.000000 13 H 1.109657 1.812689 0.000000 14 C 1.531827 2.159818 2.177596 0.000000 15 H 2.162766 2.290464 2.728155 1.112031 0.000000 16 H 2.197928 3.042636 2.367149 1.114779 1.807250 17 C 3.425126 4.537796 3.278617 3.138046 4.129617 18 O 3.607984 4.684559 3.219689 3.899932 4.915278 19 C 3.757667 4.749890 3.680926 4.226533 5.319357 20 O 4.018206 5.078509 3.715271 3.470262 4.250138 21 O 4.764683 5.672180 4.615771 5.397688 6.479011 22 H 3.958616 4.748311 4.475971 4.133761 5.180965 23 H 4.204675 5.166731 4.612676 3.508257 4.459499 16 17 18 19 20 16 H 0.000000 17 C 2.400226 0.000000 18 O 3.357981 1.414724 0.000000 19 C 3.997523 2.241522 1.413016 0.000000 20 O 2.451325 1.221956 2.259192 3.383381 0.000000 21 O 5.198883 3.347687 2.276503 1.220248 4.400812 22 H 4.293229 3.295153 3.338857 2.223643 4.475785 23 H 3.161218 2.209873 3.251276 3.127494 2.907693 21 22 23 21 O 0.000000 22 H 2.834672 0.000000 23 H 4.140905 2.530323 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.465921 0.474071 -1.147205 2 6 0 -1.920694 0.772891 -0.786727 3 6 0 -1.011705 -1.104296 0.832824 4 6 0 0.569429 -0.851533 -0.804109 5 6 0 -2.521140 -0.467330 -0.869467 6 1 0 -3.321590 -0.677863 -1.584046 7 6 0 -2.012319 -1.511930 -0.020806 8 1 0 -2.390804 -2.534030 -0.079880 9 1 0 -0.568947 -1.824292 1.534674 10 1 0 -2.268989 1.496422 -1.538711 11 6 0 -1.369009 0.183990 1.538747 12 1 0 -2.323462 -0.057905 2.065510 13 1 0 -0.609772 0.489388 2.288166 14 6 0 -1.637202 1.335340 0.564601 15 1 0 -2.495452 1.931913 0.944232 16 1 0 -0.751367 2.006360 0.476498 17 6 0 1.402158 1.192996 -0.203100 18 8 0 2.108470 0.249434 0.579370 19 6 0 1.836763 -0.998739 -0.024660 20 8 0 1.623782 2.377861 -0.002718 21 8 0 2.654444 -1.900018 0.065335 22 1 0 0.336761 -1.622607 -1.543005 23 1 0 0.486843 0.821640 -2.179923 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2667621 0.7446102 0.5916316 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 460.4000565387 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Y3 Computational\Diels_Alder\exo_new_tsberny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999943 -0.004013 -0.009755 0.001681 Ang= -1.22 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = 0.128066048215E-01 A.U. after 15 cycles NFock= 14 Conv=0.69D-08 -V/T= 1.0003 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 -0.013087367 -0.015349601 0.017162209 2 6 0.040741314 0.010759524 -0.011907724 3 6 0.022700608 0.034292085 0.016624006 4 6 -0.027782143 -0.001698587 -0.017491480 5 6 -0.019663949 0.011886652 0.009217795 6 1 -0.006815686 -0.002780895 -0.005557418 7 6 0.009013094 -0.026129854 -0.015251109 8 1 -0.007656120 -0.002149973 -0.004961321 9 1 -0.014324527 -0.004938342 -0.000664928 10 1 -0.007885154 -0.012001051 0.003105419 11 6 -0.011293496 -0.023552058 -0.002850115 12 1 0.005039886 0.004135180 0.005066137 13 1 -0.003566367 -0.000211659 0.004077486 14 6 -0.029238985 0.004274246 0.000792901 15 1 0.005690857 -0.001737060 -0.003340775 16 1 0.002916914 -0.002909795 0.007565394 17 6 0.019722474 -0.004395531 0.002569951 18 8 -0.007472814 -0.011812265 -0.007589280 19 6 0.010321599 0.021043510 0.007840777 20 8 -0.006356821 0.005902316 0.000284413 21 8 0.008021106 -0.000690932 0.005156655 22 1 0.006114631 0.017176748 -0.001595102 23 1 0.024860945 0.000887343 -0.008253890 ------------------------------------------------------------------- Cartesian Forces: Max 0.040741314 RMS 0.013267259 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023083992 RMS 0.005600399 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.07344 -0.00013 0.00112 0.00254 0.00717 Eigenvalues --- 0.00865 0.00963 0.01082 0.01230 0.01582 Eigenvalues --- 0.01791 0.02040 0.02367 0.02699 0.02743 Eigenvalues --- 0.03153 0.03222 0.03432 0.03550 0.03792 Eigenvalues --- 0.04010 0.04142 0.04418 0.04487 0.04688 Eigenvalues --- 0.04809 0.06182 0.06621 0.06689 0.07286 Eigenvalues --- 0.08307 0.09117 0.09687 0.10346 0.10521 Eigenvalues --- 0.11496 0.12650 0.14809 0.17249 0.20891 Eigenvalues --- 0.21578 0.25000 0.27965 0.28772 0.32330 Eigenvalues --- 0.32943 0.39103 0.39769 0.39887 0.40023 Eigenvalues --- 0.40375 0.40443 0.40879 0.41060 0.41471 Eigenvalues --- 0.43529 0.44267 0.46371 0.56742 0.80567 Eigenvalues --- 0.85835 0.94432 0.96177 Eigenvectors required to have negative eigenvalues: R1 R8 R15 D17 R5 1 0.61416 0.61379 0.21425 0.12171 -0.11308 D29 D23 D16 D54 R9 1 0.09369 -0.08914 0.08655 -0.07981 -0.07587 RFO step: Lambda0=2.198320448D-05 Lambda=-4.40014577D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.412 Iteration 1 RMS(Cart)= 0.05858581 RMS(Int)= 0.00160977 Iteration 2 RMS(Cart)= 0.00200201 RMS(Int)= 0.00070917 Iteration 3 RMS(Cart)= 0.00000166 RMS(Int)= 0.00070916 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00070916 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.59602 -0.00882 0.00000 0.09212 0.09235 4.68838 R2 2.59496 0.02308 0.00000 0.01547 0.01615 2.61111 R3 2.85638 -0.00174 0.00000 -0.01205 -0.01228 2.84410 R4 2.05950 0.00338 0.00000 -0.00052 -0.00052 2.05897 R5 2.60860 0.00384 0.00000 -0.00644 -0.00662 2.60197 R6 2.07894 0.00383 0.00000 0.00135 0.00135 2.08030 R7 2.81741 0.00310 0.00000 -0.00161 -0.00069 2.81672 R8 4.32719 -0.00978 0.00000 -0.19535 -0.19597 4.13122 R9 2.60212 0.01159 0.00000 0.00931 0.00975 2.61187 R10 2.07614 0.00394 0.00000 0.00403 0.00403 2.08017 R11 2.85697 -0.00059 0.00000 -0.00168 -0.00281 2.85416 R12 2.82534 -0.00079 0.00000 0.00358 0.00374 2.82909 R13 2.06548 0.00394 0.00000 0.00189 0.00189 2.06737 R14 2.06635 0.00265 0.00000 0.00427 0.00427 2.07062 R15 2.71905 -0.00965 0.00000 -0.01393 -0.01366 2.70539 R16 2.06268 0.00259 0.00000 0.00473 0.00473 2.06741 R17 2.11022 0.00609 0.00000 0.00849 0.00849 2.11871 R18 2.09695 0.00485 0.00000 0.00619 0.00619 2.10314 R19 2.89473 -0.00114 0.00000 -0.00242 -0.00265 2.89209 R20 2.10143 0.00520 0.00000 0.00837 0.00837 2.10980 R21 2.10663 0.00510 0.00000 0.00594 0.00594 2.11256 R22 2.67344 -0.00103 0.00000 0.00633 0.00609 2.67953 R23 2.30916 -0.00678 0.00000 -0.00077 -0.00077 2.30839 R24 2.67021 0.00020 0.00000 -0.00561 -0.00545 2.66476 R25 2.30593 -0.00706 0.00000 -0.00048 -0.00048 2.30545 A1 1.72697 -0.00173 0.00000 -0.04307 -0.04247 1.68451 A2 2.04519 0.00021 0.00000 0.03489 0.03404 2.07922 A3 1.69119 -0.00813 0.00000 -0.05111 -0.04978 1.64141 A4 1.83009 0.00046 0.00000 0.00573 0.00633 1.83641 A5 2.14501 0.00515 0.00000 0.02793 0.02519 2.17020 A6 2.01339 0.00269 0.00000 0.01747 0.01696 2.03036 A7 1.88343 -0.00587 0.00000 -0.02005 -0.02039 1.86305 A8 1.86520 -0.00383 0.00000 -0.01033 -0.01005 1.85514 A9 1.56490 -0.00518 0.00000 -0.05834 -0.05782 1.50707 A10 1.99567 0.00423 0.00000 0.03110 0.03077 2.02644 A11 2.06687 0.00481 0.00000 0.01683 0.01521 2.08208 A12 2.01710 0.00067 0.00000 0.00823 0.00608 2.02318 A13 1.66220 -0.01197 0.00000 0.02320 0.02394 1.68614 A14 1.82425 -0.00443 0.00000 -0.01669 -0.01666 1.80759 A15 1.98550 -0.00089 0.00000 -0.05310 -0.05406 1.93144 A16 2.08849 0.00427 0.00000 0.00682 0.00661 2.09510 A17 1.94979 0.00655 0.00000 0.01874 0.01863 1.96841 A18 1.93414 0.00304 0.00000 0.01083 0.01002 1.94416 A19 1.80608 -0.00184 0.00000 0.07869 0.07860 1.88468 A20 1.86418 -0.00129 0.00000 0.00049 -0.00057 1.86362 A21 2.08986 0.00653 0.00000 0.03247 0.03448 2.12434 A22 1.77394 -0.00663 0.00000 0.00692 0.00635 1.78029 A23 1.83217 -0.00536 0.00000 -0.12175 -0.12268 1.70948 A24 2.05264 0.00494 0.00000 0.00322 0.00106 2.05371 A25 2.13007 -0.00056 0.00000 -0.00540 -0.00499 2.12508 A26 2.05228 0.00182 0.00000 0.00957 0.00865 2.06092 A27 2.09963 -0.00129 0.00000 -0.00476 -0.00432 2.09531 A28 1.99073 0.00318 0.00000 0.01863 0.01835 2.00908 A29 2.16848 -0.00080 0.00000 -0.01178 -0.01166 2.15682 A30 2.12383 -0.00239 0.00000 -0.00706 -0.00696 2.11687 A31 1.81077 0.00067 0.00000 -0.00123 -0.00101 1.80975 A32 1.96943 -0.00079 0.00000 -0.00326 -0.00258 1.96686 A33 1.96591 0.00027 0.00000 0.00652 0.00495 1.97086 A34 1.90270 -0.00109 0.00000 -0.00464 -0.00487 1.89783 A35 1.88931 -0.00239 0.00000 -0.00136 -0.00078 1.88853 A36 1.92029 0.00297 0.00000 0.00328 0.00360 1.92388 A37 1.90302 0.00332 0.00000 0.01715 0.01800 1.92101 A38 1.94449 -0.00332 0.00000 -0.01338 -0.01344 1.93105 A39 1.88236 0.00190 0.00000 0.00964 0.00914 1.89150 A40 1.89784 -0.00037 0.00000 0.00136 0.00116 1.89900 A41 1.94288 -0.00079 0.00000 -0.00552 -0.00594 1.93694 A42 1.89372 -0.00081 0.00000 -0.00965 -0.00950 1.88422 A43 1.91503 -0.00351 0.00000 -0.00423 -0.00462 1.91041 A44 2.31305 0.00795 0.00000 0.01637 0.01657 2.32963 A45 2.05496 -0.00445 0.00000 -0.01215 -0.01195 2.04301 A46 1.83042 0.01094 0.00000 0.01401 0.01382 1.84424 A47 1.87432 -0.00199 0.00000 0.00064 0.00081 1.87513 A48 2.31744 0.00641 0.00000 0.00809 0.00800 2.32544 A49 2.08525 -0.00476 0.00000 -0.00956 -0.00963 2.07562 D1 -0.39550 -0.00260 0.00000 -0.04737 -0.04788 -0.44337 D2 -2.54948 -0.00203 0.00000 -0.06702 -0.06716 -2.61664 D3 1.69697 -0.00044 0.00000 -0.05457 -0.05423 1.64274 D4 -2.34814 -0.00216 0.00000 -0.04072 -0.04086 -2.38900 D5 1.78106 -0.00159 0.00000 -0.06037 -0.06015 1.72092 D6 -0.25567 0.00001 0.00000 -0.04792 -0.04722 -0.30289 D7 1.78537 0.00008 0.00000 -0.04344 -0.04251 1.74286 D8 -0.36862 0.00065 0.00000 -0.06308 -0.06179 -0.43041 D9 -2.40535 0.00225 0.00000 -0.05063 -0.04887 -2.45422 D10 -0.57482 -0.00363 0.00000 0.02624 0.02756 -0.54726 D11 -2.43896 0.00480 0.00000 -0.01206 -0.01142 -2.45038 D12 1.45491 -0.00828 0.00000 -0.05182 -0.05079 1.40413 D13 1.54304 -0.00395 0.00000 0.04877 0.04956 1.59260 D14 -0.32110 0.00449 0.00000 0.01047 0.01058 -0.31052 D15 -2.71041 -0.00859 0.00000 -0.02929 -0.02879 -2.73920 D16 -2.39486 0.00594 0.00000 0.11070 0.11203 -2.28283 D17 2.02419 0.01438 0.00000 0.07240 0.07305 2.09723 D18 -0.36513 0.00130 0.00000 0.03264 0.03368 -0.33145 D19 1.98332 -0.00074 0.00000 -0.01955 -0.01928 1.96405 D20 -1.13920 -0.00012 0.00000 -0.01906 -0.01908 -1.15828 D21 0.08985 0.00097 0.00000 0.01326 0.01312 0.10296 D22 -3.03268 0.00159 0.00000 0.01375 0.01332 -3.01936 D23 -2.32541 -0.00945 0.00000 -0.04926 -0.04831 -2.37372 D24 0.83526 -0.00883 0.00000 -0.04877 -0.04811 0.78714 D25 -2.13990 0.00507 0.00000 0.00223 0.00246 -2.13744 D26 0.94903 0.00433 0.00000 -0.01070 -0.01062 0.93842 D27 -0.06737 -0.00122 0.00000 -0.00550 -0.00582 -0.07319 D28 3.02157 -0.00196 0.00000 -0.01843 -0.01890 3.00267 D29 2.40380 0.01287 0.00000 0.07799 0.07847 2.48226 D30 -0.79045 0.01214 0.00000 0.06506 0.06539 -0.72506 D31 -1.39216 -0.00168 0.00000 0.01123 0.01168 -1.38048 D32 2.79628 -0.00131 0.00000 0.00671 0.00705 2.80333 D33 0.71982 0.00043 0.00000 0.02031 0.02082 0.74064 D34 0.53252 -0.01049 0.00000 -0.04217 -0.04251 0.49001 D35 -1.56223 -0.01013 0.00000 -0.04669 -0.04714 -1.60937 D36 2.64449 -0.00839 0.00000 -0.03309 -0.03336 2.61113 D37 2.99571 0.00511 0.00000 0.05085 0.05081 3.04652 D38 0.90096 0.00548 0.00000 0.04634 0.04618 0.94714 D39 -1.17550 0.00722 0.00000 0.05994 0.05996 -1.11554 D40 1.62745 0.00116 0.00000 -0.04249 -0.04398 1.58346 D41 -2.72415 -0.00300 0.00000 -0.01522 -0.01575 -2.73990 D42 -0.57711 -0.00274 0.00000 -0.05956 -0.05796 -0.63506 D43 -2.51796 0.00014 0.00000 -0.03129 -0.03293 -2.55089 D44 -0.58637 -0.00402 0.00000 -0.00401 -0.00470 -0.59107 D45 1.56067 -0.00376 0.00000 -0.04836 -0.04690 1.51377 D46 -0.40597 0.00042 0.00000 -0.05922 -0.05971 -0.46568 D47 1.52562 -0.00375 0.00000 -0.03195 -0.03148 1.49414 D48 -2.61052 -0.00348 0.00000 -0.07629 -0.07368 -2.68420 D49 -1.24061 -0.00618 0.00000 0.00575 0.00630 -1.23431 D50 1.88286 -0.00655 0.00000 -0.00672 -0.00612 1.87674 D51 3.12277 0.00544 0.00000 0.00870 0.00860 3.13137 D52 -0.03695 0.00507 0.00000 -0.00377 -0.00382 -0.04076 D53 0.82176 -0.01110 0.00000 -0.03627 -0.03639 0.78536 D54 -2.33796 -0.01147 0.00000 -0.04875 -0.04881 -2.38677 D55 2.86636 -0.00047 0.00000 0.07153 0.07101 2.93737 D56 -1.36007 -0.00176 0.00000 0.06362 0.06332 -1.29675 D57 0.82728 0.00184 0.00000 0.07071 0.07014 0.89742 D58 1.00899 0.01085 0.00000 0.06134 0.06147 1.07046 D59 3.06574 0.00956 0.00000 0.05342 0.05378 3.11953 D60 -1.03009 0.01316 0.00000 0.06052 0.06060 -0.96949 D61 -1.36748 -0.00459 0.00000 0.02289 0.02261 -1.34487 D62 0.68927 -0.00589 0.00000 0.01498 0.01492 0.70420 D63 2.87662 -0.00229 0.00000 0.02208 0.02174 2.89836 D64 0.46171 -0.01087 0.00000 -0.03335 -0.03334 0.42836 D65 -2.55596 -0.00699 0.00000 -0.02424 -0.02448 -2.58044 D66 -1.42520 -0.00590 0.00000 -0.12203 -0.12199 -1.54719 D67 1.84032 -0.00202 0.00000 -0.11292 -0.11313 1.72720 D68 2.86972 0.00277 0.00000 0.02015 0.02099 2.89071 D69 -0.14795 0.00665 0.00000 0.02927 0.02986 -0.11809 D70 0.05650 0.00120 0.00000 -0.01721 -0.01687 0.03963 D71 -3.06749 0.00154 0.00000 -0.00503 -0.00470 -3.07218 D72 -3.13678 0.00050 0.00000 -0.02993 -0.02974 3.11666 D73 0.02241 0.00084 0.00000 -0.01775 -0.01757 0.00484 D74 0.33045 -0.00058 0.00000 -0.01167 -0.01208 0.31837 D75 2.45375 -0.00283 0.00000 -0.01669 -0.01676 2.43699 D76 -1.74412 -0.00455 0.00000 -0.03111 -0.03131 -1.77544 D77 -1.66135 -0.00010 0.00000 -0.01292 -0.01309 -1.67444 D78 0.46196 -0.00235 0.00000 -0.01795 -0.01777 0.44419 D79 2.54727 -0.00407 0.00000 -0.03236 -0.03232 2.51494 D80 2.54427 0.00094 0.00000 -0.00839 -0.00880 2.53547 D81 -1.61561 -0.00132 0.00000 -0.01341 -0.01348 -1.62909 D82 0.46970 -0.00304 0.00000 -0.02782 -0.02803 0.44167 D83 0.19308 -0.00621 0.00000 -0.03113 -0.03113 0.16195 D84 -2.96439 -0.00657 0.00000 -0.03120 -0.03095 -2.99534 D85 -0.38747 0.00782 0.00000 0.03708 0.03696 -0.35051 D86 2.64972 0.00546 0.00000 0.03076 0.03094 2.68066 Item Value Threshold Converged? Maximum Force 0.023084 0.000450 NO RMS Force 0.005600 0.000300 NO Maximum Displacement 0.227427 0.001800 NO RMS Displacement 0.058971 0.001200 NO Predicted change in Energy=-1.668251D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.221436 -1.227360 -0.027140 2 6 0 0.991476 -0.369540 -0.749939 3 6 0 -0.467768 1.573317 0.349644 4 6 0 -1.891164 -0.021506 -0.108320 5 6 0 0.752408 0.750604 -1.514134 6 1 0 1.107212 0.830063 -2.547774 7 6 0 -0.050997 1.792543 -0.949800 8 1 0 -0.327383 2.675958 -1.532968 9 1 0 -1.081781 2.327027 0.865993 10 1 0 1.495173 -1.205220 -1.259635 11 6 0 0.639045 1.060347 1.240153 12 1 0 1.399325 1.884115 1.219808 13 1 0 0.307562 0.905649 2.291251 14 6 0 1.297422 -0.211369 0.700266 15 1 0 2.399608 -0.143736 0.864873 16 1 0 0.923172 -1.115954 1.240092 17 6 0 -1.401090 -1.684062 1.395629 18 8 0 -2.283628 -0.800659 2.067415 19 6 0 -2.815789 0.039293 1.067539 20 8 0 -0.940511 -2.610084 2.045650 21 8 0 -3.912572 0.543920 1.243039 22 1 0 -2.255954 0.370680 -1.062238 23 1 0 -1.256764 -2.002791 -0.791735 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.480982 0.000000 3 C 2.924683 2.667052 0.000000 4 C 1.381741 2.973619 2.186149 0.000000 5 C 3.165367 1.376905 2.374732 3.092077 0.000000 6 H 4.001148 2.164406 3.380536 3.958076 1.095725 7 C 3.367647 2.408588 1.382141 2.717550 1.431632 8 H 4.278170 3.409924 2.186265 3.428024 2.207554 9 H 3.667541 3.765781 1.100776 2.668332 3.393282 10 H 2.983203 1.100847 3.763401 3.767490 2.107539 11 C 3.209521 2.475733 1.510358 3.064432 2.773966 12 H 4.254943 3.020796 2.083223 4.027733 3.029486 13 H 3.501785 3.367890 2.194711 3.384074 3.834434 14 C 2.811761 1.490543 2.534549 3.294987 2.475076 15 H 3.883541 2.154401 3.381653 4.401451 3.028661 16 H 2.493517 2.126505 3.155913 3.307040 3.331509 17 C 1.505033 3.472147 3.546222 2.294804 4.362553 18 O 2.386941 4.341619 3.447295 2.344127 4.944838 19 C 2.311859 4.238589 2.895134 1.497088 4.461281 20 O 2.507449 4.070372 4.538806 3.499151 5.179986 21 O 3.463091 5.371783 3.704657 2.496391 5.422799 22 H 2.166885 3.345334 2.576306 1.094003 3.065745 23 H 1.089562 2.779180 3.835858 2.189750 3.484224 6 7 8 9 10 6 H 0.000000 7 C 2.195755 0.000000 8 H 2.548574 1.094027 0.000000 9 H 4.322777 2.155294 2.538875 0.000000 10 H 2.439712 3.387216 4.296507 4.861662 0.000000 11 C 3.823690 2.410014 3.351773 2.169266 3.480617 12 H 3.923141 2.611325 3.344595 2.545043 3.962426 13 H 4.905234 3.379284 4.261667 2.445803 4.298253 14 C 3.416216 2.925170 3.995496 3.483035 2.206368 15 H 3.776868 3.612158 4.597478 4.269045 2.541316 16 H 4.262485 3.768818 4.861311 4.001737 2.565889 17 C 5.306867 4.405743 5.360905 4.058486 3.958290 18 O 5.954580 4.562119 5.373688 3.559532 5.050967 19 C 5.393121 3.845467 4.461705 2.877696 5.054597 20 O 6.093220 5.398804 6.412852 5.078052 4.339482 21 O 6.296854 4.612956 5.010527 3.366750 6.210199 22 H 3.705231 2.626057 3.042249 2.987315 4.073498 23 H 4.086211 3.985401 4.827408 4.639612 2.903138 11 12 13 14 15 11 C 0.000000 12 H 1.121175 0.000000 13 H 1.112933 1.815856 0.000000 14 C 1.530426 2.161334 2.181464 0.000000 15 H 2.165695 2.288826 2.740879 1.116460 0.000000 16 H 2.194770 3.037688 2.360252 1.117921 1.807169 17 C 3.423172 4.539287 3.229279 3.151876 4.135168 18 O 3.562264 4.635794 3.110604 3.878180 4.879585 19 C 3.606692 4.603666 3.464588 4.137176 5.222541 20 O 4.076259 5.133680 3.738768 3.545734 4.316654 21 O 4.580821 5.478404 4.363385 5.292362 6.360777 22 H 3.762668 4.567197 4.254845 4.008951 5.064844 23 H 4.135877 5.119487 4.517847 3.458197 4.423742 16 17 18 19 20 16 H 0.000000 17 C 2.397735 0.000000 18 O 3.326776 1.417946 0.000000 19 C 3.917167 2.253656 1.410130 0.000000 20 O 2.520845 1.221547 2.253543 3.390068 0.000000 21 O 5.112690 3.360763 2.267365 1.219992 4.407388 22 H 4.197338 3.315701 3.341786 2.226923 4.502701 23 H 3.109167 2.215170 3.267156 3.171366 2.918831 21 22 23 21 O 0.000000 22 H 2.844063 0.000000 23 H 4.204682 2.589386 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.458394 0.532292 -1.125966 2 6 0 -1.956823 0.896227 -0.690591 3 6 0 -1.027993 -1.144612 0.753507 4 6 0 0.476607 -0.809520 -0.796699 5 6 0 -2.576538 -0.323147 -0.848542 6 1 0 -3.390565 -0.467513 -1.567660 7 6 0 -2.074548 -1.436099 -0.100935 8 1 0 -2.485058 -2.441434 -0.233898 9 1 0 -0.586258 -1.938739 1.374748 10 1 0 -2.277397 1.695044 -1.376876 11 6 0 -1.259371 0.115736 1.552988 12 1 0 -2.181872 -0.112893 2.147759 13 1 0 -0.425977 0.336888 2.256667 14 6 0 -1.547270 1.334892 0.673798 15 1 0 -2.354557 1.940433 1.151387 16 1 0 -0.641103 1.982606 0.578536 17 6 0 1.471632 1.175699 -0.217947 18 8 0 2.149310 0.172195 0.519823 19 6 0 1.751593 -1.054274 -0.051193 20 8 0 1.787309 2.335199 0.001339 21 8 0 2.500134 -2.014056 0.031794 22 1 0 0.143445 -1.578769 -1.499623 23 1 0 0.411221 0.914513 -2.145195 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2666856 0.7516186 0.5910472 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 460.9753998531 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Y3 Computational\Diels_Alder\exo_new_tsberny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999514 -0.020711 -0.010287 0.020912 Ang= -3.57 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.286412287505E-02 A.U. after 15 cycles NFock= 14 Conv=0.61D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.015328274 -0.007461494 0.011571679 2 6 0.033520361 0.008620670 -0.005013997 3 6 0.022109157 0.027944652 0.015782812 4 6 -0.025696924 -0.003362618 -0.017482375 5 6 -0.016327296 0.008349926 0.005805778 6 1 -0.005926753 -0.002616988 -0.004004949 7 6 0.007935889 -0.019329975 -0.009574088 8 1 -0.006533651 -0.002678508 -0.003793345 9 1 -0.011212756 -0.004502802 -0.001929043 10 1 -0.007084717 -0.008984111 0.002809508 11 6 -0.007745737 -0.016753441 -0.004608705 12 1 0.003113493 0.002035852 0.005142904 13 1 -0.003060252 -0.000470138 0.001854748 14 6 -0.023375533 0.002551881 0.000232246 15 1 0.003618664 -0.001138305 -0.002729057 16 1 0.003153218 -0.001718067 0.005670491 17 6 0.015033624 -0.001977177 0.002406790 18 8 -0.005825760 -0.010179669 -0.006088265 19 6 0.011020967 0.013712148 0.007211164 20 8 -0.004964991 0.005220794 -0.000536488 21 8 0.007105388 0.000136340 0.004097631 22 1 0.004716502 0.010419805 -0.000689427 23 1 0.021755383 0.002181225 -0.006136012 ------------------------------------------------------------------- Cartesian Forces: Max 0.033520361 RMS 0.010785254 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012695266 RMS 0.004238106 Search for a saddle point. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.07300 -0.00026 0.00123 0.00569 0.00774 Eigenvalues --- 0.00929 0.00989 0.01162 0.01560 0.01580 Eigenvalues --- 0.01800 0.02075 0.02362 0.02681 0.02935 Eigenvalues --- 0.03142 0.03215 0.03404 0.03558 0.03773 Eigenvalues --- 0.04011 0.04130 0.04359 0.04448 0.04666 Eigenvalues --- 0.04806 0.06168 0.06587 0.06677 0.07287 Eigenvalues --- 0.08284 0.09109 0.09674 0.10300 0.10473 Eigenvalues --- 0.11439 0.12585 0.14800 0.17176 0.20848 Eigenvalues --- 0.21550 0.24934 0.27945 0.28737 0.32306 Eigenvalues --- 0.32899 0.39085 0.39763 0.39887 0.40023 Eigenvalues --- 0.40374 0.40443 0.40878 0.41060 0.41462 Eigenvalues --- 0.43497 0.44271 0.46358 0.56705 0.80506 Eigenvalues --- 0.85644 0.94429 0.96261 Eigenvectors required to have negative eigenvalues: R1 R8 R15 D17 R5 1 -0.62767 -0.59092 -0.21669 -0.12782 0.11288 D29 D16 D23 D54 D30 1 -0.10086 -0.10000 0.09280 0.08372 -0.08180 RFO step: Lambda0=2.242396443D-04 Lambda=-3.41065683D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.625 Iteration 1 RMS(Cart)= 0.09019594 RMS(Int)= 0.00344088 Iteration 2 RMS(Cart)= 0.00468481 RMS(Int)= 0.00140190 Iteration 3 RMS(Cart)= 0.00001115 RMS(Int)= 0.00140188 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00140188 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.68838 -0.00768 0.00000 -0.17516 -0.17664 4.51174 R2 2.61111 0.01263 0.00000 0.01963 0.01927 2.63038 R3 2.84410 -0.00209 0.00000 -0.00957 -0.01014 2.83396 R4 2.05897 0.00205 0.00000 0.00079 0.00079 2.05976 R5 2.60197 0.00296 0.00000 0.00947 0.00831 2.61028 R6 2.08030 0.00228 0.00000 0.00049 0.00049 2.08079 R7 2.81672 0.00147 0.00000 -0.00304 -0.00236 2.81436 R8 4.13122 -0.00430 0.00000 -0.00539 -0.00437 4.12685 R9 2.61187 0.00703 0.00000 0.00764 0.00843 2.62030 R10 2.08017 0.00227 0.00000 0.00171 0.00171 2.08188 R11 2.85416 -0.00166 0.00000 -0.01714 -0.01718 2.83698 R12 2.82909 -0.00133 0.00000 -0.01228 -0.01192 2.81717 R13 2.06737 0.00276 0.00000 0.00115 0.00115 2.06852 R14 2.07062 0.00167 0.00000 0.00474 0.00474 2.07536 R15 2.70539 -0.00795 0.00000 -0.02547 -0.02588 2.67951 R16 2.06741 0.00151 0.00000 0.00483 0.00483 2.07225 R17 2.11871 0.00351 0.00000 0.00840 0.00840 2.12712 R18 2.10314 0.00273 0.00000 0.00744 0.00744 2.11058 R19 2.89209 -0.00193 0.00000 -0.00824 -0.00750 2.88459 R20 2.10980 0.00310 0.00000 0.00912 0.00912 2.11893 R21 2.11256 0.00307 0.00000 0.00657 0.00657 2.11914 R22 2.67953 -0.00290 0.00000 -0.01161 -0.01141 2.66812 R23 2.30839 -0.00612 0.00000 -0.00116 -0.00116 2.30723 R24 2.66476 -0.00008 0.00000 -0.00160 -0.00100 2.66376 R25 2.30545 -0.00574 0.00000 -0.00126 -0.00126 2.30419 A1 1.68451 0.00055 0.00000 0.08981 0.08943 1.77394 A2 2.07922 -0.00150 0.00000 -0.08017 -0.08142 1.99781 A3 1.64141 -0.00667 0.00000 -0.08611 -0.08640 1.55501 A4 1.83641 0.00028 0.00000 0.00192 0.00355 1.83996 A5 2.17020 0.00328 0.00000 0.02743 0.02923 2.19943 A6 2.03036 0.00251 0.00000 0.03097 0.02409 2.05445 A7 1.86305 -0.00546 0.00000 -0.08998 -0.09178 1.77126 A8 1.85514 -0.00329 0.00000 -0.03857 -0.03705 1.81809 A9 1.50707 -0.00261 0.00000 0.04902 0.04870 1.55577 A10 2.02644 0.00341 0.00000 0.03502 0.03132 2.05776 A11 2.08208 0.00314 0.00000 0.00576 0.00604 2.08813 A12 2.02318 -0.00007 0.00000 0.00642 0.00657 2.02975 A13 1.68614 -0.00945 0.00000 -0.06195 -0.06119 1.62495 A14 1.80759 -0.00361 0.00000 -0.03717 -0.03616 1.77143 A15 1.93144 -0.00011 0.00000 -0.00547 -0.00632 1.92512 A16 2.09510 0.00287 0.00000 0.01683 0.01279 2.10788 A17 1.96841 0.00475 0.00000 0.03492 0.03352 2.00193 A18 1.94416 0.00243 0.00000 0.02736 0.02674 1.97089 A19 1.88468 -0.00271 0.00000 -0.03170 -0.03385 1.85083 A20 1.86362 -0.00058 0.00000 0.01283 0.00984 1.87345 A21 2.12434 0.00440 0.00000 0.02173 0.02197 2.14631 A22 1.78029 -0.00574 0.00000 -0.02760 -0.02439 1.75591 A23 1.70948 -0.00257 0.00000 -0.02460 -0.02448 1.68501 A24 2.05371 0.00388 0.00000 0.02515 0.02391 2.07762 A25 2.12508 -0.00026 0.00000 -0.00907 -0.00808 2.11700 A26 2.06092 0.00101 0.00000 0.01111 0.00921 2.07013 A27 2.09531 -0.00078 0.00000 -0.00277 -0.00197 2.09334 A28 2.00908 0.00239 0.00000 0.02008 0.02003 2.02910 A29 2.15682 -0.00074 0.00000 -0.01613 -0.01643 2.14039 A30 2.11687 -0.00167 0.00000 -0.00494 -0.00521 2.11167 A31 1.80975 0.00087 0.00000 0.00075 0.00135 1.81110 A32 1.96686 -0.00072 0.00000 -0.00470 -0.00408 1.96278 A33 1.97086 0.00025 0.00000 0.00994 0.00779 1.97865 A34 1.89783 -0.00094 0.00000 -0.00784 -0.00816 1.88967 A35 1.88853 -0.00159 0.00000 0.00601 0.00667 1.89520 A36 1.92388 0.00191 0.00000 -0.00407 -0.00351 1.92038 A37 1.92101 0.00235 0.00000 0.02607 0.02515 1.94616 A38 1.93105 -0.00238 0.00000 -0.01752 -0.01746 1.91359 A39 1.89150 0.00142 0.00000 0.01063 0.01090 1.90240 A40 1.89900 -0.00014 0.00000 0.00511 0.00591 1.90491 A41 1.93694 -0.00053 0.00000 -0.00783 -0.00833 1.92862 A42 1.88422 -0.00081 0.00000 -0.01765 -0.01778 1.86644 A43 1.91041 -0.00157 0.00000 0.00210 0.00041 1.91082 A44 2.32963 0.00515 0.00000 0.01133 0.01218 2.34181 A45 2.04301 -0.00358 0.00000 -0.01336 -0.01254 2.03047 A46 1.84424 0.00659 0.00000 0.01710 0.01667 1.86091 A47 1.87513 -0.00113 0.00000 0.00588 0.00535 1.88047 A48 2.32544 0.00440 0.00000 0.01839 0.01852 2.34396 A49 2.07562 -0.00348 0.00000 -0.02219 -0.02197 2.05365 D1 -0.44337 -0.00222 0.00000 -0.11219 -0.11145 -0.55482 D2 -2.61664 -0.00133 0.00000 -0.08134 -0.08392 -2.70056 D3 1.64274 -0.00026 0.00000 -0.09971 -0.10123 1.54151 D4 -2.38900 -0.00239 0.00000 -0.14489 -0.13944 -2.52844 D5 1.72092 -0.00150 0.00000 -0.11404 -0.11191 1.60900 D6 -0.30289 -0.00043 0.00000 -0.13240 -0.12922 -0.43211 D7 1.74286 -0.00005 0.00000 -0.08552 -0.08686 1.65600 D8 -0.43041 0.00084 0.00000 -0.05467 -0.05933 -0.48974 D9 -2.45422 0.00191 0.00000 -0.07303 -0.07664 -2.53086 D10 -0.54726 -0.00234 0.00000 0.07609 0.07841 -0.46886 D11 -2.45038 0.00562 0.00000 0.11536 0.11605 -2.33433 D12 1.40413 -0.00525 0.00000 0.03140 0.03193 1.43605 D13 1.59260 -0.00366 0.00000 0.02553 0.02771 1.62031 D14 -0.31052 0.00430 0.00000 0.06481 0.06535 -0.24517 D15 -2.73920 -0.00657 0.00000 -0.01916 -0.01877 -2.75797 D16 -2.28283 0.00474 0.00000 0.11202 0.11299 -2.16985 D17 2.09723 0.01270 0.00000 0.15130 0.15063 2.24786 D18 -0.33145 0.00182 0.00000 0.06734 0.06651 -0.26494 D19 1.96405 0.00032 0.00000 0.05131 0.04930 2.01334 D20 -1.15828 0.00088 0.00000 0.04688 0.04562 -1.11266 D21 0.10296 0.00013 0.00000 -0.02434 -0.02381 0.07915 D22 -3.01936 0.00069 0.00000 -0.02877 -0.02749 -3.04685 D23 -2.37372 -0.00795 0.00000 -0.10221 -0.10413 -2.47784 D24 0.78714 -0.00739 0.00000 -0.10664 -0.10781 0.67934 D25 -2.13744 0.00490 0.00000 0.08998 0.08870 -2.04874 D26 0.93842 0.00424 0.00000 0.07725 0.07529 1.01371 D27 -0.07319 -0.00113 0.00000 -0.00234 -0.00387 -0.07706 D28 3.00267 -0.00178 0.00000 -0.01507 -0.01728 2.98539 D29 2.48226 0.01014 0.00000 0.08233 0.08324 2.56550 D30 -0.72506 0.00949 0.00000 0.06960 0.06983 -0.65523 D31 -1.38048 -0.00081 0.00000 0.04886 0.05079 -1.32969 D32 2.80333 -0.00063 0.00000 0.03682 0.03851 2.84184 D33 0.74064 0.00088 0.00000 0.06196 0.06357 0.80421 D34 0.49001 -0.00824 0.00000 -0.02633 -0.02649 0.46352 D35 -1.60937 -0.00805 0.00000 -0.03838 -0.03877 -1.64813 D36 2.61113 -0.00655 0.00000 -0.01323 -0.01371 2.59742 D37 3.04652 0.00413 0.00000 0.06745 0.06731 3.11383 D38 0.94714 0.00432 0.00000 0.05540 0.05503 1.00217 D39 -1.11554 0.00582 0.00000 0.08055 0.08008 -1.03546 D40 1.58346 0.00122 0.00000 -0.10062 -0.09955 1.48391 D41 -2.73990 -0.00292 0.00000 -0.10993 -0.11023 -2.85013 D42 -0.63506 -0.00131 0.00000 -0.09927 -0.09912 -0.73418 D43 -2.55089 -0.00021 0.00000 -0.11613 -0.11439 -2.66527 D44 -0.59107 -0.00436 0.00000 -0.12544 -0.12506 -0.71613 D45 1.51377 -0.00274 0.00000 -0.11478 -0.11395 1.39982 D46 -0.46568 0.00053 0.00000 -0.10781 -0.10631 -0.57198 D47 1.49414 -0.00361 0.00000 -0.11712 -0.11698 1.37716 D48 -2.68420 -0.00199 0.00000 -0.10646 -0.10587 -2.79007 D49 -1.23431 -0.00496 0.00000 -0.02633 -0.02475 -1.25906 D50 1.87674 -0.00578 0.00000 -0.06288 -0.06196 1.81478 D51 3.13137 0.00463 0.00000 0.05344 0.05420 -3.09762 D52 -0.04076 0.00381 0.00000 0.01690 0.01699 -0.02378 D53 0.78536 -0.00845 0.00000 -0.05332 -0.05402 0.73134 D54 -2.38677 -0.00927 0.00000 -0.08987 -0.09123 -2.47800 D55 2.93737 -0.00049 0.00000 0.05147 0.05096 2.98833 D56 -1.29675 -0.00144 0.00000 0.04027 0.04009 -1.25666 D57 0.89742 0.00076 0.00000 0.03902 0.03832 0.93574 D58 1.07046 0.00847 0.00000 0.11084 0.11120 1.18166 D59 3.11953 0.00752 0.00000 0.09964 0.10032 -3.06334 D60 -0.96949 0.00972 0.00000 0.09839 0.09856 -0.87094 D61 -1.34487 -0.00354 0.00000 0.01880 0.01837 -1.32650 D62 0.70420 -0.00449 0.00000 0.00760 0.00750 0.71169 D63 2.89836 -0.00229 0.00000 0.00635 0.00573 2.90409 D64 0.42836 -0.00882 0.00000 -0.09008 -0.09082 0.33755 D65 -2.58044 -0.00652 0.00000 -0.10764 -0.10844 -2.68888 D66 -1.54719 -0.00321 0.00000 -0.04812 -0.04689 -1.59408 D67 1.72720 -0.00091 0.00000 -0.06567 -0.06451 1.66268 D68 2.89071 0.00189 0.00000 -0.01148 -0.01124 2.87947 D69 -0.11809 0.00419 0.00000 -0.02903 -0.02886 -0.14695 D70 0.03963 0.00068 0.00000 -0.01501 -0.01576 0.02387 D71 -3.07218 0.00147 0.00000 0.02085 0.02101 -3.05117 D72 3.11666 0.00006 0.00000 -0.02778 -0.02923 3.08743 D73 0.00484 0.00084 0.00000 0.00808 0.00754 0.01238 D74 0.31837 -0.00050 0.00000 -0.05134 -0.05128 0.26709 D75 2.43699 -0.00207 0.00000 -0.05347 -0.05319 2.38380 D76 -1.77544 -0.00347 0.00000 -0.07661 -0.07621 -1.85165 D77 -1.67444 -0.00073 0.00000 -0.06140 -0.06143 -1.73587 D78 0.44419 -0.00230 0.00000 -0.06353 -0.06334 0.38084 D79 2.51494 -0.00370 0.00000 -0.08667 -0.08636 2.42858 D80 2.53547 0.00027 0.00000 -0.05315 -0.05351 2.48197 D81 -1.62909 -0.00130 0.00000 -0.05529 -0.05542 -1.68450 D82 0.44167 -0.00270 0.00000 -0.07842 -0.07844 0.36323 D83 0.16195 -0.00482 0.00000 -0.03099 -0.03178 0.13017 D84 -2.99534 -0.00517 0.00000 -0.02710 -0.02856 -3.02390 D85 -0.35051 0.00684 0.00000 0.06981 0.07086 -0.27965 D86 2.68066 0.00560 0.00000 0.08765 0.08829 2.76894 Item Value Threshold Converged? Maximum Force 0.012695 0.000450 NO RMS Force 0.004238 0.000300 NO Maximum Displacement 0.347517 0.001800 NO RMS Displacement 0.090128 0.001200 NO Predicted change in Energy=-2.279688D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.202920 -1.157695 -0.118870 2 6 0 0.993502 -0.414343 -0.687520 3 6 0 -0.462775 1.604075 0.341289 4 6 0 -1.913837 0.038999 -0.121411 5 6 0 0.715921 0.665264 -1.503234 6 1 0 1.022170 0.677072 -2.557838 7 6 0 -0.062774 1.728717 -0.980501 8 1 0 -0.377400 2.564173 -1.617307 9 1 0 -1.104593 2.366844 0.810287 10 1 0 1.466941 -1.297181 -1.144560 11 6 0 0.593233 1.077435 1.269347 12 1 0 1.358054 1.902716 1.300762 13 1 0 0.208900 0.916600 2.305598 14 6 0 1.268776 -0.192808 0.759252 15 1 0 2.374930 -0.112763 0.924490 16 1 0 0.915577 -1.085408 1.338950 17 6 0 -1.334854 -1.696981 1.274246 18 8 0 -2.198621 -0.866367 2.020883 19 6 0 -2.747179 0.063397 1.114458 20 8 0 -0.858117 -2.653133 1.865158 21 8 0 -3.791153 0.610413 1.426937 22 1 0 -2.304943 0.497676 -1.035102 23 1 0 -1.153272 -1.875466 -0.937644 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.387510 0.000000 3 C 2.896020 2.693177 0.000000 4 C 1.391936 2.996435 2.183835 0.000000 5 C 2.986904 1.381301 2.381796 3.035996 0.000000 6 H 3.777031 2.165664 3.386640 3.868262 1.098234 7 C 3.220825 2.407128 1.386602 2.649456 1.417938 8 H 4.096230 3.408142 2.182928 3.312831 2.194133 9 H 3.646283 3.792154 1.101683 2.634730 3.400298 10 H 2.863504 1.101106 3.787987 3.776490 2.131636 11 C 3.185768 2.492979 1.501264 3.049255 2.805734 12 H 4.235570 3.074886 2.079710 4.025082 3.131456 13 H 3.489123 3.368348 2.186843 3.341642 3.850642 14 C 2.794886 1.489296 2.530169 3.310337 2.482092 15 H 3.870594 2.144265 3.367526 4.417066 3.041625 16 H 2.572644 2.136114 3.182531 3.376764 3.344059 17 C 1.499669 3.303775 3.539478 2.301458 4.183333 18 O 2.377990 4.210632 3.455037 2.343120 4.822846 19 C 2.323122 4.179480 2.861814 1.490780 4.382649 20 O 2.508304 3.867407 4.538975 3.508358 4.983515 21 O 3.494950 5.330476 3.639244 2.499642 5.376116 22 H 2.189563 3.439816 2.551893 1.094614 3.061512 23 H 1.089978 2.608847 3.770897 2.215823 3.204541 6 7 8 9 10 6 H 0.000000 7 C 2.184274 0.000000 8 H 2.530720 1.096585 0.000000 9 H 4.326975 2.167837 2.541842 0.000000 10 H 2.468371 3.394555 4.305246 4.884598 0.000000 11 C 3.871902 2.432350 3.388995 2.180808 3.497016 12 H 4.062489 2.693175 3.458967 2.553548 4.028747 13 H 4.936780 3.395849 4.295047 2.462606 4.288017 14 C 3.438109 2.914108 3.994856 3.491032 2.209844 15 H 3.818431 3.600339 4.604568 4.274175 2.551129 16 H 4.278161 3.775755 4.871416 4.034677 2.552778 17 C 5.086901 4.293889 5.237866 4.096701 3.722972 18 O 5.806925 4.506063 5.321830 3.621614 4.862302 19 C 5.298145 3.790537 4.396848 2.845431 4.971232 20 O 5.847105 5.284975 6.291179 5.135531 4.037686 21 O 6.249076 4.576808 4.973763 3.268473 6.156222 22 H 3.663412 2.558470 2.885273 2.887922 4.178589 23 H 3.724651 3.765788 4.557885 4.588554 2.691235 11 12 13 14 15 11 C 0.000000 12 H 1.125622 0.000000 13 H 1.116869 1.817326 0.000000 14 C 1.526458 2.166201 2.178373 0.000000 15 H 2.170240 2.288618 2.767442 1.121288 0.000000 16 H 2.187840 3.020948 2.332775 1.121398 1.802090 17 C 3.378599 4.495584 3.205881 3.050680 4.049022 18 O 3.483909 4.564682 3.009351 3.750765 4.763126 19 C 3.494369 4.502303 3.299268 4.039765 5.128657 20 O 4.047042 5.097618 3.751734 3.435098 4.217930 21 O 4.412004 5.310395 4.106850 5.166609 6.228645 22 H 3.747804 4.565955 4.201807 4.058072 5.110172 23 H 4.079303 5.058842 4.491076 3.402516 4.361522 16 17 18 19 20 16 H 0.000000 17 C 2.332949 0.000000 18 O 3.195504 1.411907 0.000000 19 C 3.845248 2.262548 1.409603 0.000000 20 O 2.425004 1.220935 2.239137 3.392880 0.000000 21 O 5.003684 3.373542 2.251623 1.219325 4.409701 22 H 4.302794 3.330267 3.348277 2.237136 4.520222 23 H 3.176037 2.226496 3.296046 3.242044 2.923625 21 22 23 21 O 0.000000 22 H 2.878049 0.000000 23 H 4.327731 2.639630 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.371682 0.527770 -1.136746 2 6 0 -1.906422 0.963701 -0.570698 3 6 0 -1.009431 -1.235361 0.699237 4 6 0 0.478213 -0.829536 -0.847165 5 6 0 -2.501081 -0.246055 -0.872134 6 1 0 -3.271876 -0.324594 -1.650482 7 6 0 -2.029215 -1.415008 -0.222951 8 1 0 -2.414196 -2.405518 -0.493467 9 1 0 -0.558895 -2.097443 1.216477 10 1 0 -2.174537 1.836990 -1.185447 11 6 0 -1.173539 -0.038827 1.590959 12 1 0 -2.063976 -0.299734 2.228200 13 1 0 -0.295182 0.115978 2.263210 14 6 0 -1.481165 1.247096 0.828175 15 1 0 -2.292640 1.806568 1.362765 16 1 0 -0.581650 1.916420 0.807812 17 6 0 1.372783 1.204767 -0.248782 18 8 0 2.110107 0.230146 0.458288 19 6 0 1.737836 -1.021222 -0.073194 20 8 0 1.653323 2.370133 -0.016619 21 8 0 2.504996 -1.955296 0.087194 22 1 0 0.155498 -1.613542 -1.539530 23 1 0 0.192089 0.961067 -2.120642 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2549199 0.7840106 0.6138509 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 463.5845299690 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Y3 Computational\Diels_Alder\exo_new_tsberny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999763 -0.019582 -0.005462 -0.007767 Ang= -2.49 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.247035483625E-01 A.U. after 15 cycles NFock= 14 Conv=0.97D-08 -V/T= 0.9995 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 -0.012062354 -0.003502426 0.006764442 2 6 0.018723551 0.008040293 -0.002791558 3 6 0.015619142 0.021727393 0.006971843 4 6 -0.015087894 -0.006664843 -0.014354632 5 6 -0.007211488 0.001737955 0.002581608 6 1 -0.004688646 -0.002284645 -0.001923567 7 6 0.003276444 -0.010426118 -0.002800975 8 1 -0.004665822 -0.002595131 -0.002082406 9 1 -0.007411077 -0.003554008 -0.002162476 10 1 -0.005437206 -0.005210758 0.002523380 11 6 -0.004639983 -0.010374965 -0.002721442 12 1 0.001539319 0.000028949 0.004391170 13 1 -0.002321826 -0.000200673 0.000201400 14 6 -0.013680121 0.000045735 0.000541180 15 1 0.001417883 -0.000183347 -0.001965160 16 1 0.003414640 -0.000424901 0.003341760 17 6 0.010705457 -0.001451074 0.000099028 18 8 -0.006037462 -0.005715953 -0.002340013 19 6 0.008861765 0.007458935 0.006107412 20 8 -0.002474067 0.001253788 0.000027592 21 8 0.004419401 0.001696146 0.002232726 22 1 0.003020354 0.006786873 0.000945140 23 1 0.014719989 0.003812772 -0.003586453 ------------------------------------------------------------------- Cartesian Forces: Max 0.021727393 RMS 0.006952653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008942027 RMS 0.002650178 Search for a saddle point. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.07240 0.00026 0.00174 0.00702 0.00785 Eigenvalues --- 0.00947 0.00986 0.01159 0.01559 0.01580 Eigenvalues --- 0.01819 0.02099 0.02360 0.02729 0.02915 Eigenvalues --- 0.03126 0.03207 0.03388 0.03530 0.03752 Eigenvalues --- 0.04008 0.04107 0.04327 0.04412 0.04620 Eigenvalues --- 0.04752 0.06130 0.06544 0.06656 0.07281 Eigenvalues --- 0.08257 0.09085 0.09675 0.10248 0.10434 Eigenvalues --- 0.11395 0.12545 0.14811 0.17062 0.20742 Eigenvalues --- 0.21481 0.24823 0.27906 0.28697 0.32254 Eigenvalues --- 0.32828 0.39074 0.39750 0.39886 0.40022 Eigenvalues --- 0.40371 0.40441 0.40877 0.41056 0.41454 Eigenvalues --- 0.43517 0.44265 0.46330 0.56619 0.80392 Eigenvalues --- 0.85410 0.94423 0.96243 Eigenvectors required to have negative eigenvalues: R1 R8 R15 D17 R5 1 0.62001 0.59467 0.21685 0.13552 -0.11005 D29 D16 D23 D54 D24 1 0.10446 0.10403 -0.10103 -0.08925 -0.08651 RFO step: Lambda0=3.198305311D-04 Lambda=-2.03017524D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.801 Iteration 1 RMS(Cart)= 0.07499095 RMS(Int)= 0.00234434 Iteration 2 RMS(Cart)= 0.00309493 RMS(Int)= 0.00085554 Iteration 3 RMS(Cart)= 0.00000474 RMS(Int)= 0.00085553 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00085553 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.51174 -0.00548 0.00000 -0.20816 -0.20893 4.30281 R2 2.63038 0.00453 0.00000 0.01438 0.01491 2.64529 R3 2.83396 -0.00075 0.00000 -0.01225 -0.01231 2.82166 R4 2.05976 0.00085 0.00000 0.00097 0.00097 2.06073 R5 2.61028 -0.00033 0.00000 0.00734 0.00639 2.61667 R6 2.08079 0.00079 0.00000 -0.00032 -0.00032 2.08046 R7 2.81436 0.00080 0.00000 -0.00438 -0.00423 2.81013 R8 4.12685 -0.00191 0.00000 -0.04871 -0.04812 4.07873 R9 2.62030 0.00195 0.00000 0.00791 0.00870 2.62900 R10 2.08188 0.00094 0.00000 -0.00136 -0.00136 2.08052 R11 2.83698 -0.00007 0.00000 -0.00704 -0.00709 2.82988 R12 2.81717 0.00058 0.00000 -0.00312 -0.00301 2.81415 R13 2.06852 0.00098 0.00000 -0.00328 -0.00328 2.06524 R14 2.07536 0.00052 0.00000 0.00240 0.00240 2.07776 R15 2.67951 -0.00334 0.00000 -0.02208 -0.02226 2.65726 R16 2.07225 0.00057 0.00000 0.00277 0.00277 2.07501 R17 2.12712 0.00119 0.00000 0.00429 0.00429 2.13141 R18 2.11058 0.00101 0.00000 0.00465 0.00465 2.11523 R19 2.88459 -0.00099 0.00000 -0.00525 -0.00519 2.87940 R20 2.11893 0.00110 0.00000 0.00537 0.00537 2.12430 R21 2.11914 0.00099 0.00000 0.00275 0.00275 2.12188 R22 2.66812 0.00027 0.00000 0.00189 0.00180 2.66991 R23 2.30723 -0.00193 0.00000 -0.00003 -0.00003 2.30720 R24 2.66376 0.00055 0.00000 -0.00217 -0.00219 2.66158 R25 2.30419 -0.00245 0.00000 0.00040 0.00040 2.30459 A1 1.77394 0.00000 0.00000 0.03340 0.03353 1.80747 A2 1.99781 -0.00130 0.00000 -0.03674 -0.03755 1.96026 A3 1.55501 -0.00400 0.00000 -0.06098 -0.06042 1.49459 A4 1.83996 0.00134 0.00000 0.01127 0.01146 1.85142 A5 2.19943 0.00149 0.00000 0.01858 0.01840 2.21784 A6 2.05445 0.00071 0.00000 0.01299 0.01042 2.06487 A7 1.77126 -0.00375 0.00000 -0.07959 -0.08106 1.69021 A8 1.81809 -0.00240 0.00000 -0.04592 -0.04577 1.77233 A9 1.55577 -0.00070 0.00000 0.06036 0.06083 1.61661 A10 2.05776 0.00138 0.00000 0.01519 0.01158 2.06934 A11 2.08813 0.00239 0.00000 0.01228 0.01295 2.10107 A12 2.02975 -0.00036 0.00000 0.00622 0.00659 2.03634 A13 1.62495 -0.00607 0.00000 -0.10085 -0.10049 1.52446 A14 1.77143 -0.00218 0.00000 -0.02372 -0.02348 1.74795 A15 1.92512 -0.00052 0.00000 0.01674 0.01649 1.94162 A16 2.10788 0.00093 0.00000 0.01489 0.01019 2.11808 A17 2.00193 0.00306 0.00000 0.02474 0.02374 2.02568 A18 1.97089 0.00175 0.00000 0.03100 0.03011 2.00101 A19 1.85083 -0.00065 0.00000 -0.00344 -0.00383 1.84700 A20 1.87345 -0.00075 0.00000 0.00186 -0.00034 1.87312 A21 2.14631 0.00290 0.00000 0.03557 0.03519 2.18150 A22 1.75591 -0.00437 0.00000 -0.06104 -0.05981 1.69610 A23 1.68501 -0.00232 0.00000 -0.03382 -0.03373 1.65127 A24 2.07762 0.00241 0.00000 0.02347 0.02078 2.09839 A25 2.11700 -0.00028 0.00000 -0.00973 -0.00910 2.10790 A26 2.07013 0.00055 0.00000 0.00610 0.00469 2.07482 A27 2.09334 -0.00034 0.00000 0.00195 0.00245 2.09579 A28 2.02910 0.00106 0.00000 0.01034 0.01051 2.03961 A29 2.14039 -0.00036 0.00000 -0.01181 -0.01232 2.12807 A30 2.11167 -0.00077 0.00000 -0.00108 -0.00157 2.11009 A31 1.81110 0.00102 0.00000 0.00985 0.01020 1.82131 A32 1.96278 -0.00058 0.00000 -0.01005 -0.00988 1.95290 A33 1.97865 0.00004 0.00000 0.00773 0.00681 1.98546 A34 1.88967 -0.00076 0.00000 -0.00873 -0.00884 1.88083 A35 1.89520 -0.00112 0.00000 0.00002 0.00014 1.89534 A36 1.92038 0.00126 0.00000 0.00106 0.00139 1.92177 A37 1.94616 0.00078 0.00000 0.00912 0.00853 1.95469 A38 1.91359 -0.00090 0.00000 -0.00890 -0.00889 1.90470 A39 1.90240 0.00083 0.00000 0.01226 0.01255 1.91495 A40 1.90491 -0.00012 0.00000 0.00498 0.00539 1.91030 A41 1.92862 0.00010 0.00000 -0.00269 -0.00287 1.92574 A42 1.86644 -0.00077 0.00000 -0.01595 -0.01600 1.85044 A43 1.91082 -0.00116 0.00000 -0.00350 -0.00416 1.90666 A44 2.34181 0.00244 0.00000 0.00929 0.00962 2.35143 A45 2.03047 -0.00129 0.00000 -0.00573 -0.00540 2.02506 A46 1.86091 0.00250 0.00000 0.01225 0.01142 1.87233 A47 1.88047 0.00008 0.00000 0.00885 0.00833 1.88880 A48 2.34396 0.00142 0.00000 0.00772 0.00785 2.35181 A49 2.05365 -0.00161 0.00000 -0.01451 -0.01435 2.03930 D1 -0.55482 -0.00166 0.00000 -0.06685 -0.06490 -0.61972 D2 -2.70056 -0.00059 0.00000 -0.03063 -0.03217 -2.73273 D3 1.54151 0.00025 0.00000 -0.04860 -0.04891 1.49260 D4 -2.52844 -0.00269 0.00000 -0.08419 -0.08118 -2.60962 D5 1.60900 -0.00162 0.00000 -0.04798 -0.04846 1.56054 D6 -0.43211 -0.00078 0.00000 -0.06594 -0.06520 -0.49731 D7 1.65600 -0.00110 0.00000 -0.05819 -0.05703 1.59897 D8 -0.48974 -0.00003 0.00000 -0.02198 -0.02431 -0.51405 D9 -2.53086 0.00081 0.00000 -0.03994 -0.04104 -2.57191 D10 -0.46886 -0.00116 0.00000 0.01390 0.01531 -0.45354 D11 -2.33433 0.00430 0.00000 0.08293 0.08360 -2.25074 D12 1.43605 -0.00316 0.00000 -0.01409 -0.01369 1.42236 D13 1.62031 -0.00207 0.00000 -0.00790 -0.00696 1.61335 D14 -0.24517 0.00339 0.00000 0.06113 0.06132 -0.18384 D15 -2.75797 -0.00407 0.00000 -0.03589 -0.03596 -2.79393 D16 -2.16985 0.00348 0.00000 0.06050 0.06134 -2.10851 D17 2.24786 0.00894 0.00000 0.12954 0.12962 2.37748 D18 -0.26494 0.00148 0.00000 0.03252 0.03233 -0.23260 D19 2.01334 0.00002 0.00000 0.01185 0.01116 2.02450 D20 -1.11266 0.00032 0.00000 0.00594 0.00550 -1.10716 D21 0.07915 -0.00016 0.00000 -0.01750 -0.01747 0.06168 D22 -3.04685 0.00014 0.00000 -0.02342 -0.02313 -3.06998 D23 -2.47784 -0.00548 0.00000 -0.08164 -0.08210 -2.55995 D24 0.67934 -0.00518 0.00000 -0.08756 -0.08776 0.59157 D25 -2.04874 0.00406 0.00000 0.09821 0.09738 -1.95137 D26 1.01371 0.00315 0.00000 0.07389 0.07282 1.08653 D27 -0.07706 -0.00074 0.00000 -0.00350 -0.00419 -0.08126 D28 2.98539 -0.00164 0.00000 -0.02782 -0.02874 2.95664 D29 2.56550 0.00648 0.00000 0.07091 0.07139 2.63689 D30 -0.65523 0.00558 0.00000 0.04659 0.04684 -0.60839 D31 -1.32969 -0.00041 0.00000 0.03123 0.03214 -1.29755 D32 2.84184 -0.00016 0.00000 0.02500 0.02583 2.86767 D33 0.80421 0.00079 0.00000 0.04220 0.04298 0.84720 D34 0.46352 -0.00488 0.00000 -0.02439 -0.02440 0.43912 D35 -1.64813 -0.00464 0.00000 -0.03062 -0.03071 -1.67885 D36 2.59742 -0.00368 0.00000 -0.01342 -0.01356 2.58387 D37 3.11383 0.00269 0.00000 0.05131 0.05115 -3.11821 D38 1.00217 0.00293 0.00000 0.04509 0.04484 1.04701 D39 -1.03546 0.00389 0.00000 0.06228 0.06199 -0.97347 D40 1.48391 0.00093 0.00000 -0.01647 -0.01655 1.46736 D41 -2.85013 -0.00176 0.00000 -0.03897 -0.03987 -2.89000 D42 -0.73418 -0.00099 0.00000 -0.03928 -0.03906 -0.77324 D43 -2.66527 -0.00019 0.00000 -0.03328 -0.03184 -2.69712 D44 -0.71613 -0.00289 0.00000 -0.05578 -0.05516 -0.77130 D45 1.39982 -0.00212 0.00000 -0.05609 -0.05436 1.34547 D46 -0.57198 0.00042 0.00000 -0.00284 -0.00256 -0.57454 D47 1.37716 -0.00228 0.00000 -0.02534 -0.02588 1.35128 D48 -2.79007 -0.00151 0.00000 -0.02565 -0.02507 -2.81515 D49 -1.25906 -0.00262 0.00000 -0.01892 -0.01835 -1.27741 D50 1.81478 -0.00373 0.00000 -0.06157 -0.06129 1.75349 D51 -3.09762 0.00360 0.00000 0.06967 0.07012 -3.02750 D52 -0.02378 0.00248 0.00000 0.02702 0.02717 0.00340 D53 0.73134 -0.00560 0.00000 -0.04666 -0.04691 0.68443 D54 -2.47800 -0.00671 0.00000 -0.08932 -0.08985 -2.56785 D55 2.98833 -0.00053 0.00000 -0.02255 -0.02283 2.96551 D56 -1.25666 -0.00111 0.00000 -0.03198 -0.03214 -1.28880 D57 0.93574 0.00016 0.00000 -0.03253 -0.03289 0.90285 D58 1.18166 0.00557 0.00000 0.07744 0.07780 1.25946 D59 -3.06334 0.00499 0.00000 0.06802 0.06849 -2.99485 D60 -0.87094 0.00626 0.00000 0.06746 0.06774 -0.80319 D61 -1.32650 -0.00251 0.00000 -0.02352 -0.02360 -1.35010 D62 0.71169 -0.00310 0.00000 -0.03294 -0.03291 0.67878 D63 2.90409 -0.00182 0.00000 -0.03349 -0.03366 2.87043 D64 0.33755 -0.00597 0.00000 -0.08792 -0.08781 0.24974 D65 -2.68888 -0.00468 0.00000 -0.11009 -0.11000 -2.79888 D66 -1.59408 -0.00326 0.00000 -0.06006 -0.06031 -1.65439 D67 1.66268 -0.00196 0.00000 -0.08223 -0.08251 1.58017 D68 2.87947 0.00141 0.00000 0.01015 0.01056 2.89003 D69 -0.14695 0.00271 0.00000 -0.01202 -0.01163 -0.15859 D70 0.02387 0.00035 0.00000 -0.00559 -0.00604 0.01784 D71 -3.05117 0.00143 0.00000 0.03677 0.03689 -3.01428 D72 3.08743 -0.00053 0.00000 -0.03012 -0.03095 3.05647 D73 0.01238 0.00055 0.00000 0.01224 0.01197 0.02436 D74 0.26709 -0.00074 0.00000 -0.02960 -0.02938 0.23771 D75 2.38380 -0.00144 0.00000 -0.03153 -0.03135 2.35245 D76 -1.85165 -0.00239 0.00000 -0.04952 -0.04926 -1.90091 D77 -1.73587 -0.00132 0.00000 -0.04613 -0.04600 -1.78187 D78 0.38084 -0.00202 0.00000 -0.04805 -0.04797 0.33287 D79 2.42858 -0.00296 0.00000 -0.06604 -0.06588 2.36270 D80 2.48197 -0.00046 0.00000 -0.03618 -0.03618 2.44579 D81 -1.68450 -0.00116 0.00000 -0.03810 -0.03815 -1.72266 D82 0.36323 -0.00210 0.00000 -0.05609 -0.05606 0.30717 D83 0.13017 -0.00321 0.00000 -0.03588 -0.03608 0.09409 D84 -3.02390 -0.00342 0.00000 -0.03100 -0.03145 -3.05535 D85 -0.27965 0.00506 0.00000 0.07202 0.07248 -0.20717 D86 2.76894 0.00422 0.00000 0.09130 0.09151 2.86046 Item Value Threshold Converged? Maximum Force 0.008942 0.000450 NO RMS Force 0.002650 0.000300 NO Maximum Displacement 0.270765 0.001800 NO RMS Displacement 0.075586 0.001200 NO Predicted change in Energy=-1.283453D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.158854 -1.116704 -0.185639 2 6 0 0.970681 -0.442928 -0.627914 3 6 0 -0.467325 1.618301 0.368870 4 6 0 -1.884294 0.080309 -0.165302 5 6 0 0.640824 0.598692 -1.478541 6 1 0 0.878887 0.546367 -2.550687 7 6 0 -0.116452 1.671805 -0.976298 8 1 0 -0.497543 2.454814 -1.645165 9 1 0 -1.146541 2.361826 0.813787 10 1 0 1.405986 -1.357383 -1.059584 11 6 0 0.579370 1.091653 1.301398 12 1 0 1.349211 1.914470 1.351002 13 1 0 0.177961 0.936808 2.334739 14 6 0 1.258272 -0.179762 0.807137 15 1 0 2.369730 -0.090360 0.949766 16 1 0 0.936240 -1.059840 1.425646 17 6 0 -1.295047 -1.706040 1.179518 18 8 0 -2.157972 -0.896895 1.952052 19 6 0 -2.668531 0.102034 1.100469 20 8 0 -0.833171 -2.686176 1.742228 21 8 0 -3.651044 0.709578 1.491399 22 1 0 -2.253448 0.604515 -1.050353 23 1 0 -1.031375 -1.793848 -1.030858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.276950 0.000000 3 C 2.875055 2.703721 0.000000 4 C 1.399827 2.939161 2.158370 0.000000 5 C 2.802324 1.384682 2.383385 2.893016 0.000000 6 H 3.537180 2.164298 3.388973 3.680005 1.099503 7 C 3.080182 2.403191 1.391205 2.513133 1.406160 8 H 3.914497 3.404025 2.181055 3.122714 2.183765 9 H 3.619278 3.798392 1.100962 2.590022 3.399718 10 H 2.720315 1.100934 3.795322 3.700357 2.141781 11 C 3.179551 2.496059 1.497510 3.040340 2.823978 12 H 4.223703 3.101084 2.086169 4.014832 3.199906 13 H 3.515152 3.362944 2.178410 3.352118 3.856122 14 C 2.775962 1.487057 2.530374 3.299848 2.492300 15 H 3.846223 2.137923 3.362416 4.401048 3.059507 16 H 2.643651 2.144499 3.203000 3.433142 3.357425 17 C 1.493157 3.161612 3.520443 2.312314 4.015553 18 O 2.369869 4.080538 3.419206 2.347981 4.673223 19 C 2.327771 4.065484 2.771211 1.489187 4.224902 20 O 2.507186 3.728756 4.533043 3.520933 4.830774 21 O 3.515504 5.213454 3.495986 2.502408 5.220438 22 H 2.215505 3.416226 2.496436 1.092878 2.925781 23 H 1.090491 2.448587 3.730972 2.233634 2.953120 6 7 8 9 10 6 H 0.000000 7 C 2.176237 0.000000 8 H 2.521250 1.098051 0.000000 9 H 4.326423 2.177526 2.544855 0.000000 10 H 2.474971 3.391273 4.301066 4.884407 0.000000 11 C 3.902000 2.451254 3.420553 2.197698 3.500758 12 H 4.161260 2.761047 3.560826 2.591815 4.064378 13 H 4.950872 3.404390 4.312805 2.469470 4.277007 14 C 3.456324 2.915272 4.004705 3.498978 2.212071 15 H 3.857616 3.605004 4.629560 4.289041 2.563520 16 H 4.288871 3.786737 4.882458 4.052178 2.546677 17 C 4.869677 4.176897 5.091910 4.086974 3.525723 18 O 5.619625 4.397870 5.189503 3.596930 4.688689 19 C 5.110044 3.645579 4.217495 2.739581 4.837088 20 O 5.640000 5.186142 6.165781 5.142231 3.824875 21 O 6.073333 4.416871 4.777912 3.075974 6.029378 22 H 3.473602 2.389842 2.619276 2.790771 4.152179 23 H 3.381654 3.584802 4.325907 4.548143 2.476299 11 12 13 14 15 11 C 0.000000 12 H 1.127893 0.000000 13 H 1.119331 1.815321 0.000000 14 C 1.523712 2.165610 2.178846 0.000000 15 H 2.173980 2.285125 2.788741 1.124132 0.000000 16 H 2.184425 3.003770 2.321215 1.122851 1.794783 17 C 3.369775 4.486603 3.238663 2.997938 4.011708 18 O 3.445391 4.534905 2.994245 3.673668 4.706927 19 C 3.401262 4.414741 3.212910 3.947814 5.044184 20 O 4.057290 5.107034 3.807818 3.395680 4.198194 21 O 4.251880 5.145291 3.927357 5.035924 6.097785 22 H 3.713879 4.523454 4.181031 4.049388 5.084988 23 H 4.044754 5.009198 4.499580 3.350520 4.288619 16 17 18 19 20 16 H 0.000000 17 C 2.335979 0.000000 18 O 3.142898 1.412858 0.000000 19 C 3.801324 2.271968 1.408447 0.000000 20 O 2.424049 1.220917 2.236214 3.399193 0.000000 21 O 4.917147 3.388688 2.241031 1.219536 4.419781 22 H 4.367466 3.351048 3.358241 2.247402 4.543605 23 H 3.231825 2.227778 3.312326 3.288952 2.919853 21 22 23 21 O 0.000000 22 H 2.902553 0.000000 23 H 4.414928 2.691837 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.302264 0.552632 -1.134573 2 6 0 -1.831504 1.008137 -0.483381 3 6 0 -0.975530 -1.279972 0.675053 4 6 0 0.432570 -0.820344 -0.894838 5 6 0 -2.390425 -0.187733 -0.901528 6 1 0 -3.096528 -0.214550 -1.743910 7 6 0 -1.946476 -1.386431 -0.315594 8 1 0 -2.277660 -2.359436 -0.701979 9 1 0 -0.498643 -2.172791 1.108146 10 1 0 -2.047941 1.920523 -1.060237 11 6 0 -1.125894 -0.130365 1.622857 12 1 0 -2.007343 -0.412818 2.267380 13 1 0 -0.234879 -0.021442 2.291534 14 6 0 -1.430914 1.195327 0.936417 15 1 0 -2.258880 1.720039 1.486711 16 1 0 -0.540789 1.877507 0.992129 17 6 0 1.315336 1.222124 -0.265675 18 8 0 2.076026 0.238662 0.405383 19 6 0 1.673394 -1.014930 -0.094732 20 8 0 1.603440 2.382707 -0.019338 21 8 0 2.410160 -1.960236 0.130750 22 1 0 0.079523 -1.609543 -1.563348 23 1 0 0.029213 1.032775 -2.074827 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2353294 0.8273113 0.6424660 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 466.7778446676 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Y3 Computational\Diels_Alder\exo_new_tsberny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999889 -0.014672 -0.002642 -0.000098 Ang= -1.71 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.361705984532E-01 A.U. after 15 cycles NFock= 14 Conv=0.46D-08 -V/T= 0.9992 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006651531 -0.003350170 0.001028944 2 6 0.009282674 0.002784360 -0.001046760 3 6 0.010621710 0.013481910 0.002362630 4 6 -0.010900943 -0.006457127 -0.002889193 5 6 -0.000129157 0.001927511 -0.002051851 6 1 -0.003137927 -0.001344449 -0.000694764 7 6 0.005596574 -0.000796119 -0.002127381 8 1 -0.002570614 -0.001625700 -0.000926794 9 1 -0.003852910 -0.001585038 -0.001229633 10 1 -0.002438427 -0.003170706 0.002262763 11 6 -0.003655108 -0.004658755 -0.000873514 12 1 0.000305438 -0.000556865 0.003268783 13 1 -0.001683706 -0.000412976 -0.000557581 14 6 -0.006456319 0.000129643 0.001248663 15 1 0.000268015 0.000761030 -0.001526512 16 1 0.002199640 -0.000319196 0.001732406 17 6 0.005111352 0.000430802 0.001049459 18 8 -0.003314016 -0.004377838 -0.001542627 19 6 0.004947492 0.001653824 0.003529250 20 8 -0.001565647 0.000620663 -0.000273039 21 8 0.002803281 0.002707326 0.001443419 22 1 -0.001470694 0.001406773 0.000088413 23 1 0.006690824 0.002751094 -0.002275083 ------------------------------------------------------------------- Cartesian Forces: Max 0.013481910 RMS 0.003831798 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005105914 RMS 0.001455648 Search for a saddle point. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.06990 -0.00408 0.00215 0.00761 0.00894 Eigenvalues --- 0.00971 0.01101 0.01139 0.01575 0.01749 Eigenvalues --- 0.01812 0.02162 0.02382 0.02715 0.03097 Eigenvalues --- 0.03146 0.03176 0.03486 0.03646 0.03746 Eigenvalues --- 0.04059 0.04128 0.04317 0.04433 0.04622 Eigenvalues --- 0.04923 0.06080 0.06534 0.06658 0.07274 Eigenvalues --- 0.08272 0.09045 0.09639 0.10179 0.10372 Eigenvalues --- 0.11366 0.12478 0.14809 0.16917 0.20589 Eigenvalues --- 0.21394 0.24671 0.27867 0.28640 0.32209 Eigenvalues --- 0.32718 0.39065 0.39738 0.39885 0.40021 Eigenvalues --- 0.40370 0.40439 0.40875 0.41051 0.41444 Eigenvalues --- 0.43481 0.44264 0.46313 0.56527 0.80354 Eigenvalues --- 0.85049 0.94416 0.96213 Eigenvectors required to have negative eigenvalues: R8 R1 R15 D17 D16 1 -0.59080 -0.58194 -0.21844 -0.15931 -0.11891 D23 D29 R5 D54 D24 1 0.11806 -0.11555 0.10948 0.10543 0.10454 RFO step: Lambda0=9.535113165D-04 Lambda=-1.35970771D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.761 Iteration 1 RMS(Cart)= 0.11361470 RMS(Int)= 0.00443797 Iteration 2 RMS(Cart)= 0.00587745 RMS(Int)= 0.00143777 Iteration 3 RMS(Cart)= 0.00001652 RMS(Int)= 0.00143771 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00143771 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.30281 0.00049 0.00000 -0.19896 -0.19840 4.10441 R2 2.64529 0.00157 0.00000 0.01667 0.01651 2.66180 R3 2.82166 0.00007 0.00000 -0.00594 -0.00645 2.81521 R4 2.06073 0.00084 0.00000 0.00454 0.00454 2.06527 R5 2.61667 0.00300 0.00000 0.02175 0.02111 2.63778 R6 2.08046 0.00078 0.00000 0.00008 0.00008 2.08055 R7 2.81013 0.00059 0.00000 0.00284 0.00441 2.81454 R8 4.07873 0.00511 0.00000 -0.02439 -0.02524 4.05349 R9 2.62900 0.00403 0.00000 0.01449 0.01428 2.64328 R10 2.08052 0.00081 0.00000 0.00060 0.00060 2.08112 R11 2.82988 -0.00070 0.00000 0.00127 0.00040 2.83029 R12 2.81415 0.00048 0.00000 -0.00783 -0.00776 2.80639 R13 2.06524 0.00110 0.00000 0.00246 0.00246 2.06770 R14 2.07776 0.00006 0.00000 0.00037 0.00037 2.07813 R15 2.65726 0.00050 0.00000 -0.03676 -0.03764 2.61962 R16 2.07501 0.00030 0.00000 0.00172 0.00172 2.07674 R17 2.13141 -0.00005 0.00000 0.00051 0.00051 2.13192 R18 2.11523 0.00015 0.00000 0.00127 0.00127 2.11650 R19 2.87940 -0.00083 0.00000 0.00241 0.00323 2.88262 R20 2.12430 0.00013 0.00000 0.00156 0.00156 2.12586 R21 2.12188 0.00057 0.00000 0.00055 0.00055 2.12243 R22 2.66991 -0.00029 0.00000 -0.00720 -0.00684 2.66308 R23 2.30720 -0.00122 0.00000 0.00138 0.00138 2.30858 R24 2.66158 0.00082 0.00000 0.00405 0.00482 2.66640 R25 2.30459 -0.00045 0.00000 0.00141 0.00141 2.30600 A1 1.80747 0.00095 0.00000 0.07381 0.07252 1.87999 A2 1.96026 -0.00160 0.00000 -0.08937 -0.08948 1.87077 A3 1.49459 -0.00139 0.00000 -0.00134 0.00032 1.49491 A4 1.85142 0.00017 0.00000 0.00199 0.00307 1.85449 A5 2.21784 0.00031 0.00000 -0.00618 -0.00623 2.21161 A6 2.06487 0.00068 0.00000 0.00901 0.00782 2.07269 A7 1.69021 0.00071 0.00000 0.03756 0.03728 1.72748 A8 1.77233 -0.00136 0.00000 -0.03878 -0.03722 1.73510 A9 1.61661 -0.00214 0.00000 -0.02751 -0.02972 1.58688 A10 2.06934 0.00054 0.00000 0.01269 0.01256 2.08191 A11 2.10107 0.00069 0.00000 -0.00274 -0.00183 2.09924 A12 2.03634 -0.00010 0.00000 0.00103 0.00014 2.03648 A13 1.52446 0.00054 0.00000 0.09270 0.09327 1.61773 A14 1.74795 -0.00125 0.00000 -0.02408 -0.02502 1.72293 A15 1.94162 -0.00291 0.00000 -0.10894 -0.11278 1.82883 A16 2.11808 0.00026 0.00000 0.01902 0.01836 2.13644 A17 2.02568 0.00079 0.00000 0.00740 0.01045 2.03613 A18 2.00101 0.00092 0.00000 -0.00223 -0.00544 1.99556 A19 1.84700 -0.00077 0.00000 -0.01711 -0.02154 1.82546 A20 1.87312 0.00012 0.00000 0.00732 0.00466 1.87778 A21 2.18150 0.00050 0.00000 -0.00220 0.00002 2.18153 A22 1.69610 -0.00237 0.00000 -0.02813 -0.02416 1.67194 A23 1.65127 -0.00019 0.00000 0.00766 0.00775 1.65902 A24 2.09839 0.00109 0.00000 0.01384 0.01389 2.11229 A25 2.10790 0.00037 0.00000 -0.01317 -0.01275 2.09515 A26 2.07482 -0.00038 0.00000 0.00311 0.00189 2.07671 A27 2.09579 -0.00007 0.00000 0.00780 0.00818 2.10397 A28 2.03961 0.00001 0.00000 0.00919 0.00806 2.04767 A29 2.12807 0.00005 0.00000 -0.01769 -0.01750 2.11057 A30 2.11009 -0.00022 0.00000 0.00370 0.00343 2.11353 A31 1.82131 0.00060 0.00000 0.01046 0.01116 1.83247 A32 1.95290 -0.00086 0.00000 -0.00969 -0.00819 1.94471 A33 1.98546 0.00091 0.00000 0.00936 0.00571 1.99117 A34 1.88083 -0.00035 0.00000 -0.01025 -0.01075 1.87008 A35 1.89534 -0.00083 0.00000 -0.00751 -0.00606 1.88928 A36 1.92177 0.00044 0.00000 0.00646 0.00708 1.92885 A37 1.95469 0.00063 0.00000 0.00095 0.00055 1.95524 A38 1.90470 -0.00040 0.00000 0.00154 0.00195 1.90665 A39 1.91495 0.00019 0.00000 0.00580 0.00563 1.92058 A40 1.91030 -0.00033 0.00000 -0.00193 -0.00127 1.90902 A41 1.92574 0.00005 0.00000 0.00364 0.00322 1.92896 A42 1.85044 -0.00019 0.00000 -0.01067 -0.01073 1.83971 A43 1.90666 -0.00004 0.00000 0.00144 -0.00019 1.90647 A44 2.35143 0.00085 0.00000 0.00230 0.00305 2.35448 A45 2.02506 -0.00081 0.00000 -0.00360 -0.00285 2.02221 A46 1.87233 0.00087 0.00000 0.01058 0.01018 1.88251 A47 1.88880 -0.00021 0.00000 0.00340 0.00238 1.89118 A48 2.35181 0.00011 0.00000 0.00671 0.00681 2.35863 A49 2.03930 0.00007 0.00000 -0.00697 -0.00679 2.03251 D1 -0.61972 -0.00062 0.00000 -0.06463 -0.06714 -0.68686 D2 -2.73273 -0.00105 0.00000 -0.07947 -0.08136 -2.81409 D3 1.49260 -0.00019 0.00000 -0.06730 -0.06992 1.42267 D4 -2.60962 -0.00063 0.00000 -0.06811 -0.06652 -2.67615 D5 1.56054 -0.00106 0.00000 -0.08295 -0.08074 1.47980 D6 -0.49731 -0.00020 0.00000 -0.07078 -0.06930 -0.56661 D7 1.59897 -0.00056 0.00000 -0.06493 -0.06510 1.53387 D8 -0.51405 -0.00099 0.00000 -0.07978 -0.07932 -0.59337 D9 -2.57191 -0.00013 0.00000 -0.06761 -0.06788 -2.63979 D10 -0.45354 0.00068 0.00000 0.10544 0.10897 -0.34457 D11 -2.25074 0.00356 0.00000 0.14057 0.14220 -2.10854 D12 1.42236 0.00006 0.00000 0.10037 0.10160 1.52396 D13 1.61335 -0.00062 0.00000 0.03948 0.04221 1.65556 D14 -0.18384 0.00226 0.00000 0.07461 0.07543 -0.10841 D15 -2.79393 -0.00124 0.00000 0.03441 0.03483 -2.75910 D16 -2.10851 0.00164 0.00000 0.05159 0.05374 -2.05477 D17 2.37748 0.00452 0.00000 0.08671 0.08697 2.46445 D18 -0.23260 0.00101 0.00000 0.04652 0.04636 -0.18624 D19 2.02450 -0.00001 0.00000 0.01338 0.01161 2.03612 D20 -1.10716 -0.00003 0.00000 -0.00548 -0.00695 -1.11411 D21 0.06168 -0.00046 0.00000 -0.03205 -0.03197 0.02971 D22 -3.06998 -0.00048 0.00000 -0.05090 -0.05053 -3.12052 D23 -2.55995 -0.00235 0.00000 -0.03717 -0.03703 -2.59698 D24 0.59157 -0.00237 0.00000 -0.05602 -0.05559 0.53598 D25 -1.95137 0.00144 0.00000 0.02705 0.02543 -1.92594 D26 1.08653 0.00053 0.00000 0.00247 -0.00015 1.08638 D27 -0.08126 0.00043 0.00000 0.00797 0.00830 -0.07295 D28 2.95664 -0.00048 0.00000 -0.01660 -0.01727 2.93937 D29 2.63689 0.00339 0.00000 0.03716 0.03823 2.67513 D30 -0.60839 0.00248 0.00000 0.01259 0.01266 -0.59574 D31 -1.29755 -0.00102 0.00000 0.01213 0.01392 -1.28363 D32 2.86767 -0.00073 0.00000 0.01288 0.01383 2.88150 D33 0.84720 -0.00038 0.00000 0.02157 0.02247 0.86966 D34 0.43912 -0.00137 0.00000 0.03904 0.03932 0.47844 D35 -1.67885 -0.00109 0.00000 0.03979 0.03923 -1.63962 D36 2.58387 -0.00073 0.00000 0.04849 0.04787 2.63173 D37 -3.11821 0.00167 0.00000 0.07046 0.07143 -3.04678 D38 1.04701 0.00196 0.00000 0.07121 0.07134 1.11835 D39 -0.97347 0.00231 0.00000 0.07990 0.07998 -0.89349 D40 1.46736 -0.00110 0.00000 -0.14944 -0.14877 1.31859 D41 -2.89000 -0.00199 0.00000 -0.15555 -0.15658 -3.04658 D42 -0.77324 -0.00131 0.00000 -0.14470 -0.14505 -0.91829 D43 -2.69712 -0.00081 0.00000 -0.11460 -0.11429 -2.81141 D44 -0.77130 -0.00170 0.00000 -0.12070 -0.12210 -0.89340 D45 1.34547 -0.00102 0.00000 -0.10986 -0.11057 1.23489 D46 -0.57454 -0.00176 0.00000 -0.17981 -0.17489 -0.74943 D47 1.35128 -0.00264 0.00000 -0.18592 -0.18270 1.16858 D48 -2.81515 -0.00197 0.00000 -0.17507 -0.17117 -2.98632 D49 -1.27741 0.00084 0.00000 0.06881 0.07190 -1.20551 D50 1.75349 -0.00077 0.00000 0.02020 0.02254 1.77603 D51 -3.02750 0.00195 0.00000 0.03921 0.04010 -2.98740 D52 0.00340 0.00034 0.00000 -0.00940 -0.00925 -0.00586 D53 0.68443 -0.00204 0.00000 -0.00519 -0.00454 0.67989 D54 -2.56785 -0.00365 0.00000 -0.05380 -0.05389 -2.62175 D55 2.96551 0.00156 0.00000 0.11878 0.11649 3.08199 D56 -1.28880 0.00107 0.00000 0.10800 0.10618 -1.18262 D57 0.90285 0.00170 0.00000 0.11631 0.11362 1.01647 D58 1.25946 0.00214 0.00000 0.06330 0.06382 1.32328 D59 -2.99485 0.00165 0.00000 0.05251 0.05351 -2.94134 D60 -0.80319 0.00228 0.00000 0.06083 0.06095 -0.74224 D61 -1.35010 -0.00137 0.00000 0.01513 0.01539 -1.33471 D62 0.67878 -0.00186 0.00000 0.00434 0.00509 0.68386 D63 2.87043 -0.00123 0.00000 0.01266 0.01253 2.88296 D64 0.24974 -0.00351 0.00000 -0.09597 -0.09686 0.15288 D65 -2.79888 -0.00312 0.00000 -0.14006 -0.14152 -2.94040 D66 -1.65439 -0.00182 0.00000 -0.06883 -0.06591 -1.72030 D67 1.58017 -0.00144 0.00000 -0.11292 -0.11057 1.46960 D68 2.89003 -0.00040 0.00000 -0.06377 -0.06308 2.82695 D69 -0.15859 -0.00002 0.00000 -0.10786 -0.10775 -0.26633 D70 0.01784 -0.00038 0.00000 -0.02969 -0.02916 -0.01133 D71 -3.01428 0.00119 0.00000 0.01984 0.02169 -2.99259 D72 3.05647 -0.00126 0.00000 -0.05536 -0.05615 3.00032 D73 0.02436 0.00031 0.00000 -0.00583 -0.00530 0.01906 D74 0.23771 -0.00048 0.00000 -0.07115 -0.07190 0.16581 D75 2.35245 -0.00080 0.00000 -0.06990 -0.06995 2.28250 D76 -1.90091 -0.00120 0.00000 -0.08187 -0.08185 -1.98275 D77 -1.78187 -0.00121 0.00000 -0.08471 -0.08513 -1.86700 D78 0.33287 -0.00154 0.00000 -0.08346 -0.08319 0.24969 D79 2.36270 -0.00194 0.00000 -0.09542 -0.09508 2.26762 D80 2.44579 -0.00055 0.00000 -0.07157 -0.07259 2.37320 D81 -1.72266 -0.00088 0.00000 -0.07032 -0.07064 -1.79330 D82 0.30717 -0.00128 0.00000 -0.08229 -0.08254 0.22463 D83 0.09409 -0.00165 0.00000 -0.02764 -0.02820 0.06589 D84 -3.05535 -0.00163 0.00000 -0.01270 -0.01355 -3.06890 D85 -0.20717 0.00304 0.00000 0.07329 0.07445 -0.13273 D86 2.86046 0.00274 0.00000 0.10909 0.11036 2.97081 Item Value Threshold Converged? Maximum Force 0.005106 0.000450 NO RMS Force 0.001456 0.000300 NO Maximum Displacement 0.491912 0.001800 NO RMS Displacement 0.114515 0.001200 NO Predicted change in Energy=-1.008096D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.126692 -1.069761 -0.229972 2 6 0 0.925310 -0.468367 -0.610789 3 6 0 -0.491059 1.659785 0.272968 4 6 0 -1.905683 0.099992 -0.135651 5 6 0 0.683234 0.584747 -1.494396 6 1 0 0.952284 0.485577 -2.556051 7 6 0 -0.035572 1.683345 -1.049345 8 1 0 -0.365857 2.465917 -1.746634 9 1 0 -1.186183 2.415372 0.671351 10 1 0 1.321942 -1.418405 -1.000997 11 6 0 0.437209 1.076224 1.293237 12 1 0 1.220368 1.870261 1.463287 13 1 0 -0.082347 0.910015 2.271418 14 6 0 1.140486 -0.198581 0.838070 15 1 0 2.243744 -0.108170 1.038512 16 1 0 0.797336 -1.076873 1.448235 17 6 0 -1.157278 -1.701027 1.119068 18 8 0 -1.973072 -0.932112 1.973002 19 6 0 -2.535407 0.112576 1.209248 20 8 0 -0.656609 -2.698436 1.615989 21 8 0 -3.413729 0.767155 1.746986 22 1 0 -2.372786 0.612738 -0.981898 23 1 0 -1.014075 -1.710736 -1.107970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.171960 0.000000 3 C 2.847350 2.704840 0.000000 4 C 1.408562 2.926314 2.145014 0.000000 5 C 2.758984 1.395856 2.378707 2.963725 0.000000 6 H 3.485951 2.166744 3.386053 3.764969 1.099697 7 C 3.072703 2.396975 1.398761 2.615178 1.386243 8 H 3.921754 3.401071 2.178145 3.250220 2.168644 9 H 3.600288 3.797135 1.101280 2.555370 3.396522 10 H 2.590722 1.100978 3.792785 3.670411 2.159632 11 C 3.061242 2.499864 1.497723 2.912712 2.841298 12 H 4.125475 3.139750 2.095266 3.932257 3.269395 13 H 3.356653 3.349989 2.173248 3.126447 3.856588 14 C 2.653256 1.489389 2.536692 3.211920 2.502615 15 H 3.727405 2.142009 3.345275 4.317376 3.054661 16 H 2.553098 2.150869 3.245075 3.346642 3.381284 17 C 1.489745 2.974731 3.529134 2.319073 3.929687 18 O 2.363980 3.910455 3.435755 2.348659 4.623816 19 C 2.335327 3.953048 2.729439 1.485080 4.229927 20 O 2.506219 3.526218 4.563464 3.529820 4.716881 21 O 3.537395 5.090470 3.392863 2.502725 5.227326 22 H 2.224623 3.490552 2.492367 1.094179 3.098822 23 H 1.092892 2.356244 3.679803 2.240336 2.880872 6 7 8 9 10 6 H 0.000000 7 C 2.163486 0.000000 8 H 2.512847 1.098963 0.000000 9 H 4.325884 2.195578 2.553848 0.000000 10 H 2.485958 3.386153 4.300302 4.877016 0.000000 11 C 3.928255 2.465726 3.437583 2.194416 3.502776 12 H 4.259612 2.815251 3.629670 2.591485 4.110759 13 H 4.955307 3.409941 4.318096 2.458611 4.254677 14 C 3.467499 2.913262 4.006160 3.503418 2.214287 15 H 3.865396 3.572667 4.603583 4.274046 2.593460 16 H 4.301112 3.814504 4.910353 4.090681 2.527963 17 C 4.768436 4.173033 5.118790 4.140776 3.274306 18 O 5.574932 4.441745 5.288236 3.676839 4.465229 19 C 5.145929 3.717220 4.356879 2.722611 4.701938 20 O 5.489298 5.166207 6.169466 5.227219 3.521613 21 O 6.136570 4.480046 4.937681 2.972469 5.895309 22 H 3.681062 2.571637 2.836698 2.718593 4.216269 23 H 3.284402 3.532802 4.274636 4.496707 2.356666 11 12 13 14 15 11 C 0.000000 12 H 1.128162 0.000000 13 H 1.120001 1.808927 0.000000 14 C 1.525419 2.162726 2.186045 0.000000 15 H 2.175142 2.267580 2.822669 1.124957 0.000000 16 H 2.188502 2.977378 2.323617 1.123143 1.788395 17 C 3.207155 4.304158 3.049742 2.759714 3.756412 18 O 3.210132 4.279155 2.656563 3.394169 4.397009 19 C 3.126038 4.154496 2.789555 3.707665 4.787291 20 O 3.943179 4.941593 3.712180 3.175529 3.931285 21 O 3.889876 4.772021 3.375432 4.743380 5.768460 22 H 3.645151 4.524494 3.989806 4.039011 5.090591 23 H 3.954639 4.942432 4.376839 3.273503 4.217699 16 17 18 19 20 16 H 0.000000 17 C 2.078084 0.000000 18 O 2.823384 1.409239 0.000000 19 C 3.546699 2.279589 1.410997 0.000000 20 O 2.184390 1.221649 2.231688 3.405452 0.000000 21 O 4.606816 3.402613 2.239215 1.220282 4.430485 22 H 4.337050 3.353360 3.358239 2.253381 4.545124 23 H 3.196432 2.231658 3.319386 3.317893 2.919467 21 22 23 21 O 0.000000 22 H 2.924759 0.000000 23 H 4.477618 2.694536 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.221703 0.578522 -1.139331 2 6 0 -1.710633 1.119277 -0.308026 3 6 0 -1.021757 -1.354708 0.541095 4 6 0 0.377037 -0.813724 -0.992462 5 6 0 -2.455024 0.028195 -0.759508 6 1 0 -3.216469 0.166611 -1.540774 7 6 0 -2.114690 -1.243338 -0.324715 8 1 0 -2.582737 -2.136684 -0.761275 9 1 0 -0.590324 -2.327395 0.824934 10 1 0 -1.845914 2.099927 -0.789872 11 6 0 -0.878213 -0.288232 1.582824 12 1 0 -1.657386 -0.533551 2.360935 13 1 0 0.120327 -0.340927 2.087349 14 6 0 -1.143879 1.123373 1.069309 15 1 0 -1.859736 1.644461 1.763242 16 1 0 -0.202810 1.735828 1.096456 17 6 0 1.262652 1.207308 -0.278869 18 8 0 2.036067 0.197204 0.327327 19 6 0 1.594198 -1.045593 -0.173794 20 8 0 1.577907 2.355705 -0.006431 21 8 0 2.276940 -2.017871 0.104820 22 1 0 0.028510 -1.563083 -1.709552 23 1 0 -0.109143 1.108022 -2.036316 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2441515 0.8728355 0.6655912 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.8070826817 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Y3 Computational\Diels_Alder\exo_new_tsberny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999044 -0.029664 -0.025286 0.019782 Ang= -5.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.400743897720E-01 A.U. after 16 cycles NFock= 15 Conv=0.41D-08 -V/T= 0.9992 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002183377 -0.005772970 -0.007179004 2 6 -0.002478509 -0.002750347 0.006719414 3 6 0.000984308 -0.001879579 0.006563167 4 6 0.001375019 0.009462458 -0.001635923 5 6 0.004172584 -0.004431009 -0.005139768 6 1 -0.000817797 -0.000250137 -0.000747911 7 6 -0.006110434 0.003801020 -0.001134951 8 1 -0.000487248 -0.000044913 -0.000526190 9 1 -0.001809975 0.000527959 -0.003139284 10 1 0.000298209 -0.001066418 0.001092126 11 6 0.001643581 0.000430758 -0.001558108 12 1 -0.000168070 -0.000459997 0.002530824 13 1 -0.001858786 -0.001507958 -0.000794554 14 6 0.002444795 0.006380350 -0.000331771 15 1 0.000206075 0.001274835 -0.001483967 16 1 0.009112640 0.003078980 0.003015711 17 6 -0.005833552 -0.003270029 0.000454122 18 8 -0.003461577 -0.001361896 0.000679548 19 6 0.001901552 -0.001186812 0.002139416 20 8 -0.002903781 -0.003289306 0.000296769 21 8 0.002724456 0.001017767 0.000385339 22 1 -0.000387356 0.000385732 0.001428041 23 1 -0.000729512 0.000911512 -0.001633048 ------------------------------------------------------------------- Cartesian Forces: Max 0.009462458 RMS 0.003180758 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010562345 RMS 0.003006628 Search for a saddle point. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06978 -0.01724 0.00216 0.00768 0.00883 Eigenvalues --- 0.00978 0.01094 0.01128 0.01578 0.01749 Eigenvalues --- 0.02095 0.02336 0.02402 0.02836 0.03085 Eigenvalues --- 0.03145 0.03449 0.03513 0.03732 0.03936 Eigenvalues --- 0.04046 0.04224 0.04405 0.04459 0.04657 Eigenvalues --- 0.05794 0.06392 0.06637 0.07265 0.07882 Eigenvalues --- 0.08271 0.09002 0.09604 0.10241 0.10523 Eigenvalues --- 0.11349 0.12413 0.14827 0.16843 0.20492 Eigenvalues --- 0.21420 0.24662 0.27779 0.28583 0.32101 Eigenvalues --- 0.32586 0.39121 0.39740 0.39884 0.40030 Eigenvalues --- 0.40369 0.40437 0.40875 0.41043 0.41462 Eigenvalues --- 0.43446 0.44251 0.46302 0.56483 0.80358 Eigenvalues --- 0.84704 0.94415 0.96191 Eigenvectors required to have negative eigenvalues: R8 R1 R15 D17 D23 1 0.59577 0.57590 0.21472 0.16041 -0.12254 D29 D16 R5 D54 D24 1 0.11823 0.11050 -0.10880 -0.10868 -0.10782 RFO step: Lambda0=7.646176381D-05 Lambda=-3.10291364D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.864 Iteration 1 RMS(Cart)= 0.13644895 RMS(Int)= 0.00729421 Iteration 2 RMS(Cart)= 0.01026549 RMS(Int)= 0.00169041 Iteration 3 RMS(Cart)= 0.00003745 RMS(Int)= 0.00169016 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00169016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.10441 0.00827 0.00000 0.03231 0.03058 4.13498 R2 2.66180 0.00812 0.00000 0.00863 0.00817 2.66996 R3 2.81521 0.00501 0.00000 0.00861 0.00778 2.82299 R4 2.06527 0.00070 0.00000 0.00517 0.00517 2.07043 R5 2.63778 0.00186 0.00000 0.02079 0.02007 2.65786 R6 2.08055 0.00064 0.00000 0.00208 0.00208 2.08262 R7 2.81454 0.00503 0.00000 0.00564 0.00439 2.81892 R8 4.05349 -0.00281 0.00000 -0.08717 -0.08521 3.96828 R9 2.64328 0.00038 0.00000 0.01623 0.01841 2.66168 R10 2.08112 0.00037 0.00000 0.00285 0.00285 2.08397 R11 2.83029 0.00136 0.00000 -0.01466 -0.01511 2.81517 R12 2.80639 0.00199 0.00000 0.00360 0.00357 2.80997 R13 2.06770 -0.00076 0.00000 0.00012 0.00012 2.06782 R14 2.07813 0.00054 0.00000 0.00016 0.00016 2.07829 R15 2.61962 0.00334 0.00000 0.00191 0.00347 2.62309 R16 2.07674 0.00045 0.00000 0.00056 0.00056 2.07730 R17 2.13192 -0.00006 0.00000 -0.00094 -0.00094 2.13098 R18 2.11650 0.00039 0.00000 0.00114 0.00114 2.11764 R19 2.88262 0.00073 0.00000 -0.00246 -0.00473 2.87790 R20 2.12586 0.00004 0.00000 0.00101 0.00101 2.12687 R21 2.12243 -0.00355 0.00000 -0.00995 -0.00995 2.11248 R22 2.66308 -0.00044 0.00000 -0.00403 -0.00306 2.66002 R23 2.30858 0.00162 0.00000 0.00068 0.00068 2.30926 R24 2.66640 -0.00181 0.00000 -0.00257 -0.00115 2.66525 R25 2.30600 -0.00125 0.00000 -0.00009 -0.00009 2.30591 A1 1.87999 -0.00477 0.00000 -0.04971 -0.05373 1.82626 A2 1.87077 0.00761 0.00000 0.04373 0.04538 1.91616 A3 1.49491 0.00123 0.00000 0.05383 0.05625 1.55115 A4 1.85449 -0.00223 0.00000 0.00125 0.00304 1.85753 A5 2.21161 0.00228 0.00000 0.00082 0.00002 2.21163 A6 2.07269 -0.00191 0.00000 -0.02979 -0.03161 2.04108 A7 1.72748 -0.00665 0.00000 -0.09218 -0.09647 1.63101 A8 1.73510 -0.00093 0.00000 -0.03979 -0.04115 1.69396 A9 1.58688 0.01056 0.00000 0.16266 0.16212 1.74900 A10 2.08191 -0.00033 0.00000 -0.02029 -0.02272 2.05919 A11 2.09924 -0.00201 0.00000 -0.01307 -0.00943 2.08981 A12 2.03648 0.00133 0.00000 0.02417 0.02295 2.05943 A13 1.61773 -0.00683 0.00000 -0.05208 -0.05384 1.56389 A14 1.72293 -0.00165 0.00000 -0.03434 -0.03422 1.68872 A15 1.82883 0.00897 0.00000 0.05502 0.05408 1.88291 A16 2.13644 -0.00154 0.00000 -0.02797 -0.02963 2.10681 A17 2.03613 0.00019 0.00000 0.02316 0.02473 2.06086 A18 1.99556 0.00126 0.00000 0.02103 0.02062 2.01618 A19 1.82546 0.00334 0.00000 0.07673 0.07413 1.89958 A20 1.87778 -0.00233 0.00000 -0.00150 -0.00422 1.87357 A21 2.18153 0.00281 0.00000 0.01801 0.01929 2.20081 A22 1.67194 0.00256 0.00000 0.03687 0.03882 1.71076 A23 1.65902 -0.00500 0.00000 -0.08838 -0.08844 1.57058 A24 2.11229 -0.00067 0.00000 -0.02415 -0.02308 2.08921 A25 2.09515 -0.00004 0.00000 0.00412 0.00601 2.10117 A26 2.07671 0.00040 0.00000 -0.01150 -0.01530 2.06140 A27 2.10397 -0.00032 0.00000 0.00703 0.00882 2.11279 A28 2.04767 -0.00079 0.00000 -0.00789 -0.00897 2.03870 A29 2.11057 0.00054 0.00000 -0.00160 -0.00119 2.10939 A30 2.11353 0.00031 0.00000 0.00588 0.00614 2.11967 A31 1.83247 -0.00137 0.00000 0.00731 0.00867 1.84113 A32 1.94471 0.00119 0.00000 0.00554 0.00567 1.95038 A33 1.99117 0.00080 0.00000 -0.00774 -0.01013 1.98103 A34 1.87008 0.00012 0.00000 -0.00743 -0.00782 1.86226 A35 1.88928 0.00094 0.00000 0.00824 0.00965 1.89893 A36 1.92885 -0.00167 0.00000 -0.00519 -0.00507 1.92378 A37 1.95524 -0.00046 0.00000 0.00910 0.00618 1.96142 A38 1.90665 0.00027 0.00000 -0.00588 -0.00579 1.90085 A39 1.92058 0.00220 0.00000 0.02316 0.02486 1.94544 A40 1.90902 0.00161 0.00000 0.01148 0.01411 1.92314 A41 1.92896 -0.00165 0.00000 -0.01536 -0.01638 1.91258 A42 1.83971 -0.00203 0.00000 -0.02447 -0.02485 1.81486 A43 1.90647 0.00183 0.00000 0.00232 0.00002 1.90649 A44 2.35448 0.00003 0.00000 0.00059 0.00154 2.35602 A45 2.02221 -0.00186 0.00000 -0.00312 -0.00211 2.02010 A46 1.88251 -0.00052 0.00000 0.00165 0.00170 1.88420 A47 1.89118 0.00369 0.00000 0.01006 0.00905 1.90022 A48 2.35863 -0.00173 0.00000 -0.00442 -0.00395 2.35468 A49 2.03251 -0.00204 0.00000 -0.00545 -0.00493 2.02758 D1 -0.68686 -0.00516 0.00000 -0.17863 -0.17325 -0.86011 D2 -2.81409 -0.00259 0.00000 -0.11869 -0.11873 -2.93283 D3 1.42267 -0.00591 0.00000 -0.17087 -0.17007 1.25260 D4 -2.67615 -0.00401 0.00000 -0.17749 -0.17132 -2.84746 D5 1.47980 -0.00144 0.00000 -0.11754 -0.11680 1.36301 D6 -0.56661 -0.00476 0.00000 -0.16973 -0.16813 -0.73475 D7 1.53387 -0.00302 0.00000 -0.16659 -0.16345 1.37041 D8 -0.59337 -0.00046 0.00000 -0.10665 -0.10893 -0.70230 D9 -2.63979 -0.00377 0.00000 -0.15883 -0.16027 -2.80005 D10 -0.34457 0.00105 0.00000 0.11953 0.12063 -0.22394 D11 -2.10854 -0.00225 0.00000 0.05081 0.04975 -2.05879 D12 1.52396 -0.00144 0.00000 0.07445 0.07401 1.59797 D13 1.65556 0.00649 0.00000 0.14716 0.14890 1.80445 D14 -0.10841 0.00319 0.00000 0.07844 0.07801 -0.03040 D15 -2.75910 0.00401 0.00000 0.10209 0.10227 -2.65683 D16 -2.05477 0.00226 0.00000 0.08785 0.08975 -1.96502 D17 2.46445 -0.00104 0.00000 0.01913 0.01887 2.48332 D18 -0.18624 -0.00022 0.00000 0.04278 0.04312 -0.14311 D19 2.03612 -0.00494 0.00000 -0.07883 -0.08160 1.95452 D20 -1.11411 -0.00490 0.00000 -0.11041 -0.11249 -1.22660 D21 0.02971 -0.00196 0.00000 -0.04283 -0.04235 -0.01264 D22 -3.12052 -0.00192 0.00000 -0.07442 -0.07324 3.08943 D23 -2.59698 0.00023 0.00000 0.00007 -0.00074 -2.59772 D24 0.53598 0.00027 0.00000 -0.03151 -0.03163 0.50435 D25 -1.92594 0.00525 0.00000 0.11199 0.11002 -1.81592 D26 1.08638 0.00555 0.00000 0.10939 0.10662 1.19300 D27 -0.07295 -0.00016 0.00000 -0.00013 0.00008 -0.07287 D28 2.93937 0.00014 0.00000 -0.00274 -0.00332 2.93605 D29 2.67513 -0.00274 0.00000 -0.02115 -0.01995 2.65518 D30 -0.59574 -0.00244 0.00000 -0.02375 -0.02336 -0.61909 D31 -1.28363 0.00536 0.00000 0.10636 0.11241 -1.17122 D32 2.88150 0.00345 0.00000 0.08994 0.09448 2.97598 D33 0.86966 0.00451 0.00000 0.10977 0.11396 0.98362 D34 0.47844 0.00367 0.00000 0.09450 0.09533 0.57377 D35 -1.63962 0.00176 0.00000 0.07808 0.07740 -1.56221 D36 2.63173 0.00281 0.00000 0.09791 0.09688 2.72861 D37 -3.04678 0.00082 0.00000 0.06458 0.06536 -2.98142 D38 1.11835 -0.00109 0.00000 0.04816 0.04743 1.16578 D39 -0.89349 -0.00004 0.00000 0.06799 0.06691 -0.82658 D40 1.31859 0.00349 0.00000 -0.05555 -0.05908 1.25952 D41 -3.04658 0.00252 0.00000 -0.03007 -0.03135 -3.07793 D42 -0.91829 0.00139 0.00000 -0.06394 -0.06483 -0.98312 D43 -2.81141 0.00019 0.00000 -0.10076 -0.10223 -2.91364 D44 -0.89340 -0.00078 0.00000 -0.07528 -0.07450 -0.96790 D45 1.23489 -0.00191 0.00000 -0.10915 -0.10798 1.12691 D46 -0.74943 0.00375 0.00000 -0.07378 -0.07664 -0.82607 D47 1.16858 0.00278 0.00000 -0.04830 -0.04892 1.11966 D48 -2.98632 0.00165 0.00000 -0.08217 -0.08239 -3.06871 D49 -1.20551 -0.00521 0.00000 -0.01993 -0.01751 -1.22302 D50 1.77603 -0.00481 0.00000 -0.04455 -0.04266 1.73338 D51 -2.98740 0.00155 0.00000 0.06073 0.06045 -2.92695 D52 -0.00586 0.00194 0.00000 0.03611 0.03530 0.02945 D53 0.67989 0.00134 0.00000 0.01937 0.01944 0.69933 D54 -2.62175 0.00174 0.00000 -0.00525 -0.00571 -2.62746 D55 3.08199 -0.00238 0.00000 0.04168 0.04066 3.12266 D56 -1.18262 -0.00243 0.00000 0.03974 0.03914 -1.14348 D57 1.01647 -0.00307 0.00000 0.03105 0.02879 1.04527 D58 1.32328 0.00055 0.00000 0.06365 0.06394 1.38722 D59 -2.94134 0.00049 0.00000 0.06171 0.06242 -2.87892 D60 -0.74224 -0.00014 0.00000 0.05302 0.05207 -0.69018 D61 -1.33471 0.00118 0.00000 0.04053 0.04026 -1.29444 D62 0.68386 0.00112 0.00000 0.03859 0.03874 0.72260 D63 2.88296 0.00049 0.00000 0.02990 0.02839 2.91135 D64 0.15288 -0.00289 0.00000 -0.08860 -0.08894 0.06394 D65 -2.94040 -0.00040 0.00000 -0.09354 -0.09389 -3.03429 D66 -1.72030 -0.00692 0.00000 -0.18372 -0.18245 -1.90275 D67 1.46960 -0.00442 0.00000 -0.18866 -0.18739 1.28221 D68 2.82695 -0.00246 0.00000 -0.09723 -0.09751 2.72944 D69 -0.26633 0.00003 0.00000 -0.10217 -0.10246 -0.36879 D70 -0.01133 0.00020 0.00000 -0.02465 -0.02454 -0.03587 D71 -2.99259 -0.00022 0.00000 0.00074 0.00149 -2.99110 D72 3.00032 0.00052 0.00000 -0.02749 -0.02820 2.97212 D73 0.01906 0.00010 0.00000 -0.00210 -0.00217 0.01689 D74 0.16581 -0.00278 0.00000 -0.10463 -0.10348 0.06233 D75 2.28250 -0.00163 0.00000 -0.09818 -0.09684 2.18566 D76 -1.98275 -0.00409 0.00000 -0.12984 -0.12801 -2.11076 D77 -1.86700 -0.00216 0.00000 -0.11462 -0.11462 -1.98162 D78 0.24969 -0.00102 0.00000 -0.10817 -0.10798 0.14171 D79 2.26762 -0.00348 0.00000 -0.13984 -0.13914 2.12848 D80 2.37320 -0.00192 0.00000 -0.10760 -0.10798 2.26522 D81 -1.79330 -0.00078 0.00000 -0.10116 -0.10134 -1.89464 D82 0.22463 -0.00324 0.00000 -0.13282 -0.13251 0.09213 D83 0.06589 0.00003 0.00000 -0.01252 -0.01317 0.05272 D84 -3.06890 -0.00001 0.00000 0.01233 0.01106 -3.05784 D85 -0.13273 0.00150 0.00000 0.06037 0.06114 -0.07158 D86 2.97081 -0.00050 0.00000 0.06419 0.06499 3.03580 Item Value Threshold Converged? Maximum Force 0.010562 0.000450 NO RMS Force 0.003007 0.000300 NO Maximum Displacement 0.615441 0.001800 NO RMS Displacement 0.136219 0.001200 NO Predicted change in Energy=-2.648300D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.150068 -1.079433 -0.287453 2 6 0 0.942524 -0.479126 -0.508002 3 6 0 -0.469859 1.666055 0.279602 4 6 0 -1.852217 0.133227 -0.106662 5 6 0 0.648060 0.501642 -1.472142 6 1 0 0.863654 0.319286 -2.535057 7 6 0 -0.061534 1.624010 -1.067758 8 1 0 -0.442339 2.354704 -1.795391 9 1 0 -1.201064 2.416600 0.623353 10 1 0 1.325842 -1.450865 -0.859231 11 6 0 0.480632 1.174397 1.315999 12 1 0 1.212940 2.016703 1.476847 13 1 0 -0.029889 0.999599 2.298124 14 6 0 1.249480 -0.070417 0.893402 15 1 0 2.356989 0.106507 0.987494 16 1 0 1.046076 -0.899462 1.615176 17 6 0 -1.322068 -1.859480 0.974915 18 8 0 -2.095249 -1.109963 1.881452 19 6 0 -2.486352 0.082247 1.237345 20 8 0 -0.982286 -2.969046 1.357954 21 8 0 -3.262268 0.796209 1.851501 22 1 0 -2.304314 0.740381 -0.896811 23 1 0 -1.061125 -1.652539 -1.216988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.188139 0.000000 3 C 2.884777 2.686437 0.000000 4 C 1.412884 2.889053 2.099922 0.000000 5 C 2.671432 1.406477 2.382060 2.872568 0.000000 6 H 3.326141 2.180053 3.393280 3.647969 1.099783 7 C 3.017016 2.396797 1.408502 2.520453 1.388078 8 H 3.816812 3.406730 2.186456 3.126423 2.174236 9 H 3.613089 3.776262 1.102789 2.484092 3.387834 10 H 2.568078 1.102076 3.773152 3.629844 2.155767 11 C 3.210918 2.504888 1.489724 2.924070 2.873040 12 H 4.275818 3.200299 2.094794 3.930670 3.363188 13 H 3.501768 3.317613 2.170752 3.139183 3.862962 14 C 2.858385 1.491709 2.519566 3.265290 2.506941 15 H 3.915532 2.140136 3.305203 4.349172 3.020989 16 H 2.911260 2.166862 3.265531 3.525801 3.413655 17 C 1.493864 3.038552 3.693117 2.328465 3.929935 18 O 2.366104 3.916058 3.593618 2.357368 4.622727 19 C 2.336699 3.888260 2.737145 1.486971 4.164343 20 O 2.511206 3.658742 4.786396 3.539206 4.765831 21 O 3.543239 4.987385 3.320398 2.502437 5.140432 22 H 2.239491 3.490032 2.367708 1.094241 3.017368 23 H 1.095626 2.427791 3.688149 2.246689 2.761687 6 7 8 9 10 6 H 0.000000 7 C 2.170540 0.000000 8 H 2.528963 1.099262 0.000000 9 H 4.317099 2.187826 2.535708 0.000000 10 H 2.481017 3.379815 4.299444 4.851865 0.000000 11 C 3.963402 2.485637 3.453368 2.202482 3.512550 12 H 4.370195 2.872891 3.682626 2.591482 4.182587 13 H 4.961943 3.423456 4.331661 2.486845 4.220387 14 C 3.472040 2.904477 3.996632 3.501906 2.232306 15 H 3.831930 3.517972 4.542584 4.257800 2.626607 16 H 4.329325 3.846147 4.943374 4.126695 2.550491 17 C 4.673789 4.230385 5.119362 4.292213 3.246920 18 O 5.504853 4.506489 5.315562 3.849548 4.396751 19 C 5.050717 3.683785 4.305756 2.734621 4.612904 20 O 5.419978 5.275228 6.211074 5.439916 3.542350 21 O 6.040909 4.410445 4.866284 2.895268 5.783439 22 H 3.591266 2.416626 2.623058 2.517493 4.240401 23 H 3.054534 3.428881 4.095783 4.468146 2.422039 11 12 13 14 15 11 C 0.000000 12 H 1.127664 0.000000 13 H 1.120604 1.803779 0.000000 14 C 1.522918 2.167445 2.180588 0.000000 15 H 2.183808 2.279729 2.865754 1.125492 0.000000 16 H 2.170282 2.924209 2.287040 1.117876 1.767612 17 C 3.545487 4.658648 3.405135 3.133728 4.171417 18 O 3.489012 4.569886 2.981540 3.639246 4.701211 19 C 3.162590 4.181416 2.828603 3.754736 4.849841 20 O 4.394316 5.448931 4.188213 3.687633 4.554890 21 O 3.799881 4.653757 3.269422 4.693066 5.726975 22 H 3.583409 4.431063 3.930370 4.060998 5.067557 23 H 4.096902 5.088365 4.522532 3.506530 4.431420 16 17 18 19 20 16 H 0.000000 17 C 2.634326 0.000000 18 O 3.159610 1.407620 0.000000 19 C 3.685723 2.279195 1.410390 0.000000 20 O 2.909225 1.222010 2.229109 3.403990 0.000000 21 O 4.636052 3.403742 2.235245 1.220236 4.429340 22 H 4.497140 3.350737 3.344581 2.240737 4.537794 23 H 3.609511 2.217060 3.311213 3.326335 2.893049 21 22 23 21 O 0.000000 22 H 2.911015 0.000000 23 H 4.500780 2.715529 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.326721 0.694540 -1.053299 2 6 0 -1.550907 1.306818 -0.111184 3 6 0 -1.216748 -1.325160 0.310686 4 6 0 0.312326 -0.717019 -0.993833 5 6 0 -2.324440 0.416851 -0.877853 6 1 0 -2.931247 0.787739 -1.716752 7 6 0 -2.174156 -0.944046 -0.649522 8 1 0 -2.642039 -1.690915 -1.306521 9 1 0 -0.898580 -2.377090 0.402083 10 1 0 -1.519564 2.363908 -0.421267 11 6 0 -1.108043 -0.511459 1.553809 12 1 0 -1.955528 -0.854969 2.213653 13 1 0 -0.159279 -0.727285 2.109706 14 6 0 -1.248686 0.985851 1.313891 15 1 0 -2.064555 1.408415 1.963913 16 1 0 -0.325471 1.509802 1.664315 17 6 0 1.481267 1.140890 -0.216981 18 8 0 2.118359 0.012980 0.333769 19 6 0 1.472373 -1.137675 -0.164121 20 8 0 1.988325 2.220153 0.050209 21 8 0 1.978834 -2.208478 0.128884 22 1 0 -0.076572 -1.390758 -1.763377 23 1 0 0.070443 1.316365 -1.918199 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2188986 0.8398397 0.6533222 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 467.4198058153 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Y3 Computational\Diels_Alder\exo_new_tsberny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996932 -0.054753 0.023069 0.050961 Ang= -8.98 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.448691730207E-01 A.U. after 16 cycles NFock= 15 Conv=0.34D-08 -V/T= 0.9990 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 0.011791539 -0.007053668 -0.001231359 2 6 -0.009180667 -0.003665572 -0.000011297 3 6 -0.006272066 -0.001751160 -0.001462728 4 6 0.000021193 0.013174269 0.005956601 5 6 0.003679348 0.001771334 0.001556426 6 1 -0.000597946 -0.000085733 0.000496143 7 6 0.003500156 -0.001128418 -0.001643964 8 1 0.000470076 -0.000129346 0.000218661 9 1 0.000577460 0.001596061 -0.000602155 10 1 0.001068635 -0.000564406 0.003754545 11 6 0.002609625 0.000037439 -0.001153320 12 1 0.000415183 -0.000380367 0.001909835 13 1 -0.002473741 -0.000855642 -0.001025460 14 6 -0.002723559 -0.000947700 -0.002542009 15 1 0.000007782 0.002645892 -0.002992619 16 1 -0.003989096 -0.005025871 -0.000065566 17 6 0.004742209 -0.000015058 -0.000736079 18 8 -0.001907585 0.002181009 0.000327188 19 6 -0.000232533 -0.004621165 0.001765421 20 8 0.000844725 0.003541420 -0.001395115 21 8 0.001565260 0.001570500 0.000753431 22 1 -0.004518547 -0.003830089 -0.001273784 23 1 0.000602548 0.003536269 -0.000602797 ------------------------------------------------------------------- Cartesian Forces: Max 0.013174269 RMS 0.003437323 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012192374 RMS 0.002268594 Search for a saddle point. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06945 0.00213 0.00417 0.00770 0.00883 Eigenvalues --- 0.00977 0.01095 0.01151 0.01580 0.01746 Eigenvalues --- 0.02138 0.02338 0.02404 0.02831 0.03100 Eigenvalues --- 0.03123 0.03465 0.03527 0.03731 0.03941 Eigenvalues --- 0.04051 0.04227 0.04383 0.04443 0.04677 Eigenvalues --- 0.05878 0.06407 0.06626 0.07268 0.08237 Eigenvalues --- 0.08817 0.09400 0.09631 0.10242 0.11296 Eigenvalues --- 0.11879 0.12396 0.14822 0.16710 0.20327 Eigenvalues --- 0.21512 0.24588 0.27656 0.28618 0.32047 Eigenvalues --- 0.32448 0.39282 0.39737 0.39883 0.40056 Eigenvalues --- 0.40371 0.40442 0.40879 0.41035 0.41529 Eigenvalues --- 0.43402 0.44238 0.46301 0.56410 0.80251 Eigenvalues --- 0.84214 0.94425 0.96163 Eigenvectors required to have negative eigenvalues: R8 R1 R15 D17 D23 1 0.60116 0.56836 0.21330 0.15632 -0.11934 D29 R5 D54 D24 D34 1 0.11748 -0.10766 -0.10709 -0.10075 -0.09534 RFO step: Lambda0=1.174862302D-03 Lambda=-6.94601210D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06245597 RMS(Int)= 0.00189702 Iteration 2 RMS(Cart)= 0.00236854 RMS(Int)= 0.00049516 Iteration 3 RMS(Cart)= 0.00000296 RMS(Int)= 0.00049515 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00049515 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.13498 -0.01219 0.00000 0.01769 0.01796 4.15294 R2 2.66996 0.00480 0.00000 0.00505 0.00536 2.67532 R3 2.82299 -0.00372 0.00000 -0.01427 -0.01428 2.80871 R4 2.07043 -0.00129 0.00000 -0.00412 -0.00412 2.06632 R5 2.65786 0.00037 0.00000 -0.01922 -0.01947 2.63839 R6 2.08262 -0.00033 0.00000 0.00210 0.00210 2.08473 R7 2.81892 -0.00768 0.00000 -0.00423 -0.00371 2.81521 R8 3.96828 -0.00431 0.00000 0.09303 0.09277 4.06105 R9 2.66168 0.00287 0.00000 -0.00961 -0.01008 2.65161 R10 2.08397 0.00052 0.00000 0.00228 0.00228 2.08625 R11 2.81517 -0.00016 0.00000 0.00047 0.00055 2.81572 R12 2.80997 0.00053 0.00000 0.00355 0.00373 2.81369 R13 2.06782 0.00066 0.00000 0.00049 0.00049 2.06831 R14 2.07829 -0.00058 0.00000 -0.00169 -0.00169 2.07660 R15 2.62309 0.00167 0.00000 0.05375 0.05297 2.67605 R16 2.07730 -0.00039 0.00000 -0.00168 -0.00168 2.07562 R17 2.13098 0.00026 0.00000 -0.00030 -0.00030 2.13068 R18 2.11764 0.00036 0.00000 0.00436 0.00436 2.12200 R19 2.87790 -0.00097 0.00000 -0.00661 -0.00586 2.87204 R20 2.12687 0.00017 0.00000 0.00326 0.00326 2.13013 R21 2.11248 0.00441 0.00000 0.00644 0.00644 2.11892 R22 2.66002 0.00322 0.00000 0.01757 0.01729 2.67731 R23 2.30926 -0.00342 0.00000 -0.00247 -0.00247 2.30680 R24 2.66525 -0.00064 0.00000 -0.01452 -0.01470 2.65055 R25 2.30591 0.00030 0.00000 0.00230 0.00230 2.30821 A1 1.82626 0.00339 0.00000 0.03697 0.03704 1.86330 A2 1.91616 -0.00446 0.00000 -0.05795 -0.05769 1.85847 A3 1.55115 -0.00047 0.00000 -0.03302 -0.03205 1.51910 A4 1.85753 -0.00061 0.00000 0.00262 0.00257 1.86010 A5 2.21163 -0.00130 0.00000 -0.01861 -0.01842 2.19321 A6 2.04108 0.00262 0.00000 0.04681 0.04557 2.08665 A7 1.63101 0.00486 0.00000 0.02314 0.02352 1.65453 A8 1.69396 0.00099 0.00000 0.00919 0.00794 1.70190 A9 1.74900 -0.00596 0.00000 -0.03628 -0.03720 1.71180 A10 2.05919 0.00174 0.00000 0.04000 0.03936 2.09855 A11 2.08981 -0.00033 0.00000 0.00274 0.00314 2.09295 A12 2.05943 -0.00128 0.00000 -0.03977 -0.03952 2.01990 A13 1.56389 0.00505 0.00000 0.04819 0.04894 1.61282 A14 1.68872 0.00102 0.00000 -0.00652 -0.00679 1.68192 A15 1.88291 -0.00628 0.00000 -0.06452 -0.06555 1.81736 A16 2.10681 0.00141 0.00000 0.00180 0.00132 2.10813 A17 2.06086 -0.00192 0.00000 0.00736 0.00800 2.06885 A18 2.01618 0.00062 0.00000 0.00125 0.00083 2.01701 A19 1.89958 -0.00237 0.00000 -0.03101 -0.03201 1.86758 A20 1.87357 0.00047 0.00000 -0.00208 -0.00322 1.87034 A21 2.20081 -0.00214 0.00000 -0.01038 -0.00949 2.19132 A22 1.71076 -0.00153 0.00000 -0.03118 -0.03105 1.67971 A23 1.57058 0.00403 0.00000 0.04672 0.04713 1.61771 A24 2.08921 0.00148 0.00000 0.01836 0.01849 2.10769 A25 2.10117 -0.00021 0.00000 0.01337 0.01313 2.11429 A26 2.06140 0.00057 0.00000 -0.00226 -0.00238 2.05903 A27 2.11279 -0.00042 0.00000 -0.01516 -0.01535 2.09744 A28 2.03870 -0.00043 0.00000 -0.00044 -0.00071 2.03799 A29 2.10939 0.00033 0.00000 0.01189 0.01192 2.12130 A30 2.11967 0.00009 0.00000 -0.01510 -0.01510 2.10457 A31 1.84113 0.00172 0.00000 0.01553 0.01556 1.85670 A32 1.95038 -0.00219 0.00000 -0.02993 -0.02944 1.92094 A33 1.98103 0.00025 0.00000 0.00767 0.00677 1.98781 A34 1.86226 0.00016 0.00000 0.00512 0.00512 1.86738 A35 1.89893 -0.00106 0.00000 0.00021 0.00031 1.89924 A36 1.92378 0.00114 0.00000 0.00264 0.00277 1.92655 A37 1.96142 0.00260 0.00000 0.00944 0.00905 1.97046 A38 1.90085 -0.00115 0.00000 -0.02179 -0.02163 1.87922 A39 1.94544 -0.00341 0.00000 -0.01444 -0.01469 1.93075 A40 1.92314 -0.00201 0.00000 -0.01702 -0.01715 1.90598 A41 1.91258 0.00134 0.00000 0.02060 0.02095 1.93353 A42 1.81486 0.00252 0.00000 0.02336 0.02329 1.83815 A43 1.90649 0.00038 0.00000 -0.00068 -0.00080 1.90569 A44 2.35602 -0.00135 0.00000 0.00023 0.00028 2.35630 A45 2.02010 0.00097 0.00000 0.00044 0.00052 2.02061 A46 1.88420 0.00091 0.00000 -0.00094 -0.00129 1.88291 A47 1.90022 -0.00115 0.00000 0.00440 0.00446 1.90468 A48 2.35468 0.00015 0.00000 -0.00962 -0.00984 2.34484 A49 2.02758 0.00106 0.00000 0.00624 0.00603 2.03361 D1 -0.86011 0.00134 0.00000 -0.02490 -0.02574 -0.88585 D2 -2.93283 -0.00141 0.00000 -0.07086 -0.07161 -3.00444 D3 1.25260 0.00113 0.00000 -0.02285 -0.02381 1.22880 D4 -2.84746 0.00230 0.00000 -0.02096 -0.02048 -2.86795 D5 1.36301 -0.00045 0.00000 -0.06693 -0.06636 1.29665 D6 -0.73475 0.00209 0.00000 -0.01891 -0.01855 -0.75330 D7 1.37041 0.00044 0.00000 -0.04826 -0.04933 1.32108 D8 -0.70230 -0.00232 0.00000 -0.09422 -0.09521 -0.79751 D9 -2.80005 0.00023 0.00000 -0.04621 -0.04740 -2.84746 D10 -0.22394 0.00070 0.00000 0.04666 0.04687 -0.17707 D11 -2.05879 0.00322 0.00000 0.09587 0.09586 -1.96293 D12 1.59797 0.00299 0.00000 0.07808 0.07835 1.67632 D13 1.80445 -0.00306 0.00000 -0.00078 -0.00053 1.80392 D14 -0.03040 -0.00054 0.00000 0.04843 0.04845 0.01806 D15 -2.65683 -0.00077 0.00000 0.03063 0.03095 -2.62588 D16 -1.96502 -0.00090 0.00000 0.06753 0.06693 -1.89809 D17 2.48332 0.00162 0.00000 0.11674 0.11591 2.59923 D18 -0.14311 0.00139 0.00000 0.09895 0.09841 -0.04470 D19 1.95452 0.00208 0.00000 -0.00925 -0.00914 1.94538 D20 -1.22660 0.00198 0.00000 -0.00963 -0.00910 -1.23571 D21 -0.01264 0.00055 0.00000 -0.02631 -0.02627 -0.03891 D22 3.08943 0.00045 0.00000 -0.02670 -0.02624 3.06319 D23 -2.59772 0.00013 0.00000 -0.06142 -0.06326 -2.66097 D24 0.50435 0.00003 0.00000 -0.06180 -0.06322 0.44112 D25 -1.81592 -0.00275 0.00000 0.02255 0.02220 -1.79371 D26 1.19300 -0.00335 0.00000 -0.01279 -0.01359 1.17941 D27 -0.07287 0.00132 0.00000 0.05192 0.05210 -0.02077 D28 2.93605 0.00072 0.00000 0.01659 0.01631 2.95235 D29 2.65518 0.00135 0.00000 0.05046 0.05089 2.70607 D30 -0.61909 0.00076 0.00000 0.01512 0.01510 -0.60400 D31 -1.17122 -0.00298 0.00000 -0.00107 -0.00103 -1.17225 D32 2.97598 -0.00136 0.00000 0.02961 0.02973 3.00571 D33 0.98362 -0.00186 0.00000 0.02210 0.02208 1.00570 D34 0.57377 -0.00096 0.00000 0.00496 0.00489 0.57866 D35 -1.56221 0.00066 0.00000 0.03565 0.03565 -1.52656 D36 2.72861 0.00016 0.00000 0.02813 0.02800 2.75661 D37 -2.98142 -0.00022 0.00000 0.02211 0.02170 -2.95972 D38 1.16578 0.00140 0.00000 0.05279 0.05246 1.21824 D39 -0.82658 0.00090 0.00000 0.04528 0.04481 -0.78177 D40 1.25952 -0.00344 0.00000 -0.05692 -0.05688 1.20264 D41 -3.07793 -0.00425 0.00000 -0.08121 -0.08079 3.12446 D42 -0.98312 -0.00222 0.00000 -0.05754 -0.05770 -1.04082 D43 -2.91364 -0.00127 0.00000 -0.04905 -0.04906 -2.96270 D44 -0.96790 -0.00208 0.00000 -0.07335 -0.07298 -1.04088 D45 1.12691 -0.00005 0.00000 -0.04968 -0.04988 1.07703 D46 -0.82607 -0.00215 0.00000 -0.07117 -0.06988 -0.89596 D47 1.11966 -0.00296 0.00000 -0.09546 -0.09380 1.02586 D48 -3.06871 -0.00093 0.00000 -0.07180 -0.07071 -3.13942 D49 -1.22302 0.00315 0.00000 0.01924 0.01983 -1.20320 D50 1.73338 0.00309 0.00000 -0.00414 -0.00385 1.72953 D51 -2.92695 -0.00117 0.00000 -0.00212 -0.00192 -2.92887 D52 0.02945 -0.00123 0.00000 -0.02550 -0.02559 0.00385 D53 0.69933 -0.00156 0.00000 -0.02624 -0.02606 0.67327 D54 -2.62746 -0.00163 0.00000 -0.04962 -0.04973 -2.67719 D55 3.12266 0.00197 0.00000 0.07600 0.07579 -3.08474 D56 -1.14348 0.00207 0.00000 0.07610 0.07585 -1.06763 D57 1.04527 0.00201 0.00000 0.06134 0.06115 1.10642 D58 1.38722 0.00041 0.00000 0.05312 0.05316 1.44038 D59 -2.87892 0.00050 0.00000 0.05321 0.05323 -2.82570 D60 -0.69018 0.00044 0.00000 0.03846 0.03853 -0.65165 D61 -1.29444 -0.00024 0.00000 0.03019 0.03026 -1.26418 D62 0.72260 -0.00015 0.00000 0.03029 0.03032 0.75293 D63 2.91135 -0.00020 0.00000 0.01553 0.01562 2.92697 D64 0.06394 0.00035 0.00000 -0.05513 -0.05536 0.00858 D65 -3.03429 -0.00153 0.00000 -0.08688 -0.08700 -3.12129 D66 -1.90275 0.00340 0.00000 -0.00849 -0.00816 -1.91091 D67 1.28221 0.00152 0.00000 -0.04025 -0.03980 1.24241 D68 2.72944 -0.00068 0.00000 -0.04823 -0.04824 2.68120 D69 -0.36879 -0.00256 0.00000 -0.07998 -0.07988 -0.44867 D70 -0.03587 0.00008 0.00000 -0.00224 -0.00219 -0.03806 D71 -2.99110 0.00012 0.00000 0.01821 0.01819 -2.97291 D72 2.97212 -0.00051 0.00000 -0.03555 -0.03537 2.93675 D73 0.01689 -0.00047 0.00000 -0.01510 -0.01499 0.00190 D74 0.06233 0.00091 0.00000 -0.02648 -0.02677 0.03556 D75 2.18566 -0.00020 0.00000 -0.06000 -0.06021 2.12544 D76 -2.11076 0.00247 0.00000 -0.02984 -0.03012 -2.14088 D77 -1.98162 -0.00069 0.00000 -0.05064 -0.05067 -2.03229 D78 0.14171 -0.00180 0.00000 -0.08415 -0.08412 0.05759 D79 2.12848 0.00087 0.00000 -0.05399 -0.05402 2.07446 D80 2.26522 -0.00091 0.00000 -0.05843 -0.05862 2.20660 D81 -1.89464 -0.00202 0.00000 -0.09195 -0.09207 -1.98671 D82 0.09213 0.00065 0.00000 -0.06179 -0.06197 0.03016 D83 0.05272 -0.00027 0.00000 -0.00807 -0.00830 0.04442 D84 -3.05784 -0.00013 0.00000 -0.00777 -0.00832 -3.06616 D85 -0.07158 -0.00001 0.00000 0.03833 0.03864 -0.03295 D86 3.03580 0.00146 0.00000 0.06294 0.06348 3.09928 Item Value Threshold Converged? Maximum Force 0.012192 0.000450 NO RMS Force 0.002269 0.000300 NO Maximum Displacement 0.282227 0.001800 NO RMS Displacement 0.062784 0.001200 NO Predicted change in Energy=-3.769026D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.169053 -1.066347 -0.301206 2 6 0 0.940233 -0.487523 -0.514511 3 6 0 -0.468309 1.694486 0.236146 4 6 0 -1.901293 0.127772 -0.095864 5 6 0 0.696161 0.488539 -1.482516 6 1 0 0.905776 0.300408 -2.544697 7 6 0 -0.019614 1.646512 -1.092483 8 1 0 -0.372866 2.364877 -1.844535 9 1 0 -1.195810 2.459277 0.559623 10 1 0 1.331992 -1.475970 -0.808664 11 6 0 0.417567 1.156234 1.306498 12 1 0 1.150891 1.976004 1.554457 13 1 0 -0.179237 0.957383 2.236667 14 6 0 1.191197 -0.086582 0.898147 15 1 0 2.295515 0.111795 1.006509 16 1 0 0.973349 -0.937666 1.594908 17 6 0 -1.266884 -1.845988 0.960416 18 8 0 -2.002249 -1.099022 1.913578 19 6 0 -2.423981 0.088512 1.297766 20 8 0 -0.898384 -2.951975 1.322523 21 8 0 -3.116485 0.835976 1.971329 22 1 0 -2.420901 0.697262 -0.872796 23 1 0 -1.062051 -1.592728 -1.253625 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.197641 0.000000 3 C 2.898619 2.703450 0.000000 4 C 1.415719 2.937367 2.149016 0.000000 5 C 2.700405 1.396175 2.400854 2.966433 0.000000 6 H 3.347564 2.177999 3.400683 3.729104 1.098890 7 C 3.050727 2.410283 1.403170 2.615443 1.416107 8 H 3.845656 3.410188 2.188097 3.224683 2.189639 9 H 3.629293 3.794744 1.103993 2.522556 3.410821 10 H 2.584673 1.103190 3.792691 3.678887 2.172016 11 C 3.168903 2.508225 1.490015 2.898529 2.881325 12 H 4.252237 3.223968 2.106894 3.931329 3.412117 13 H 3.393527 3.303021 2.151504 3.015699 3.849476 14 C 2.822972 1.489744 2.522778 3.255381 2.498677 15 H 3.886048 2.123551 3.276750 4.339203 2.982468 16 H 2.863861 2.157167 3.294365 3.501062 3.403151 17 C 1.486305 2.981980 3.700980 2.326786 3.907874 18 O 2.366549 3.863645 3.601450 2.356496 4.619007 19 C 2.337788 3.864466 2.744238 1.488942 4.198247 20 O 2.503068 3.581721 4.791114 3.535885 4.716773 21 O 3.546229 4.938422 3.280356 2.500306 5.156164 22 H 2.236996 3.581802 2.456996 1.094502 3.182986 23 H 1.093448 2.403520 3.657558 2.237154 2.734113 6 7 8 9 10 6 H 0.000000 7 C 2.185695 0.000000 8 H 2.527287 1.098371 0.000000 9 H 4.325989 2.184830 2.542858 0.000000 10 H 2.520117 3.414276 4.328011 4.873209 0.000000 11 C 3.975234 2.487290 3.466211 2.204253 3.498369 12 H 4.435173 2.912892 3.745158 2.594273 4.187274 13 H 4.946747 3.403472 4.321429 2.470138 4.180797 14 C 3.476262 2.903840 3.997281 3.506252 2.205318 15 H 3.818116 3.481514 4.508335 4.230807 2.596965 16 H 4.321310 3.858241 4.954680 4.161285 2.489087 17 C 4.649009 4.238825 5.137938 4.324465 3.165551 18 O 5.503747 4.528267 5.364410 3.891662 4.320863 19 C 5.088880 3.731171 4.388959 2.770160 4.581701 20 O 5.365480 5.267881 6.210904 5.472853 3.419814 21 O 6.071235 4.431086 4.942247 2.883923 5.732574 22 H 3.744265 2.591432 2.814189 2.580188 4.337195 23 H 3.020459 3.406658 4.060393 4.441228 2.437840 11 12 13 14 15 11 C 0.000000 12 H 1.127505 0.000000 13 H 1.122912 1.808933 0.000000 14 C 1.519818 2.164862 2.181648 0.000000 15 H 2.169685 2.255146 2.890105 1.127215 0.000000 16 H 2.185519 2.919354 2.309009 1.121284 1.787653 17 C 3.459840 4.561375 3.266602 3.023499 4.065184 18 O 3.363070 4.418941 2.767050 3.500605 4.556274 19 C 3.035540 4.050706 2.583670 3.641410 4.728532 20 O 4.313857 5.342124 4.078714 3.571682 4.437064 21 O 3.610276 4.436658 2.951706 4.534198 5.544822 22 H 3.607892 4.503825 3.842068 4.098525 5.110688 23 H 4.037363 5.051562 4.411867 3.460596 4.391679 16 17 18 19 20 16 H 0.000000 17 C 2.499254 0.000000 18 O 2.996961 1.416771 0.000000 19 C 3.561346 2.279248 1.402611 0.000000 20 O 2.763153 1.220704 2.236359 3.401855 0.000000 21 O 4.473728 3.411144 2.233623 1.221455 4.437284 22 H 4.503720 3.340740 3.341525 2.254313 4.522655 23 H 3.561755 2.237873 3.340493 3.345298 2.917340 21 22 23 21 O 0.000000 22 H 2.931233 0.000000 23 H 4.529860 2.689900 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.309806 0.705853 -1.076176 2 6 0 -1.517094 1.329289 -0.025752 3 6 0 -1.244101 -1.345334 0.257990 4 6 0 0.321129 -0.709808 -1.070331 5 6 0 -2.366310 0.510265 -0.772302 6 1 0 -2.993275 0.923117 -1.574814 7 6 0 -2.247374 -0.891681 -0.611796 8 1 0 -2.776905 -1.578277 -1.286037 9 1 0 -0.957820 -2.411260 0.283420 10 1 0 -1.449631 2.407977 -0.246905 11 6 0 -0.989829 -0.581148 1.511589 12 1 0 -1.757227 -0.932339 2.259274 13 1 0 0.018896 -0.847246 1.927035 14 6 0 -1.115532 0.924891 1.350674 15 1 0 -1.899904 1.309707 2.062918 16 1 0 -0.164957 1.437885 1.651539 17 6 0 1.451930 1.142509 -0.231199 18 8 0 2.095789 0.001193 0.307396 19 6 0 1.453175 -1.136557 -0.202400 20 8 0 1.951486 2.218676 0.055903 21 8 0 1.915402 -2.217879 0.127813 22 1 0 -0.035674 -1.352448 -1.881282 23 1 0 -0.019715 1.337293 -1.905832 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2193779 0.8577288 0.6614649 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6115670736 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Y3 Computational\Diels_Alder\exo_new_tsberny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999806 -0.013893 -0.013189 0.004592 Ang= -2.26 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.479393103535E-01 A.U. after 15 cycles NFock= 14 Conv=0.49D-08 -V/T= 0.9990 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 -0.004639610 0.004715218 -0.002869684 2 6 -0.000448583 0.001167669 -0.001017482 3 6 0.002773849 0.003958468 -0.009351206 4 6 0.005508048 -0.002318846 0.000780760 5 6 -0.009713485 0.013927302 0.008578856 6 1 0.000045934 0.000309271 0.000661316 7 6 0.004885184 -0.021217071 0.001458106 8 1 0.000643867 -0.000286995 0.000613346 9 1 0.000753365 -0.000062683 -0.000946136 10 1 -0.000828278 0.000639735 -0.000003786 11 6 -0.001865367 0.000137531 0.001262935 12 1 -0.000606402 -0.000422204 0.001238995 13 1 -0.000346855 -0.000890700 -0.000096964 14 6 0.000646500 -0.000037547 -0.001933926 15 1 -0.000227283 0.000582408 -0.000866770 16 1 -0.002423730 -0.001166124 0.000305906 17 6 0.001202214 0.000533505 0.003020402 18 8 0.002744929 -0.004612661 -0.001246928 19 6 -0.001295884 0.002303748 -0.001173828 20 8 0.000587536 0.002342821 0.000045506 21 8 0.000969530 -0.000232357 -0.000027976 22 1 0.001024378 -0.000052025 0.001407867 23 1 0.000610142 0.000681535 0.000160691 ------------------------------------------------------------------- Cartesian Forces: Max 0.021217071 RMS 0.004037523 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017183468 RMS 0.001987183 Search for a saddle point. Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06545 -0.00163 0.00225 0.00778 0.00927 Eigenvalues --- 0.00984 0.01131 0.01199 0.01579 0.01862 Eigenvalues --- 0.02143 0.02345 0.02400 0.02868 0.03102 Eigenvalues --- 0.03116 0.03451 0.03537 0.03725 0.03968 Eigenvalues --- 0.04037 0.04213 0.04371 0.04433 0.04641 Eigenvalues --- 0.06025 0.06425 0.06659 0.07262 0.08230 Eigenvalues --- 0.08747 0.09314 0.09571 0.10157 0.11172 Eigenvalues --- 0.11544 0.12333 0.14807 0.16673 0.20160 Eigenvalues --- 0.21948 0.24511 0.27594 0.28633 0.32004 Eigenvalues --- 0.32367 0.39251 0.39734 0.39882 0.40051 Eigenvalues --- 0.40368 0.40442 0.40877 0.41032 0.41522 Eigenvalues --- 0.43416 0.44226 0.46296 0.56378 0.80427 Eigenvalues --- 0.84102 0.94417 0.96157 Eigenvectors required to have negative eigenvalues: R8 R1 R15 D17 D29 1 0.59301 0.56930 0.19043 0.13291 0.11231 D23 D34 R5 D54 D69 1 -0.11185 -0.10638 -0.10629 -0.10179 0.09775 RFO step: Lambda0=4.947261915D-04 Lambda=-7.75006478D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.911 Iteration 1 RMS(Cart)= 0.10551594 RMS(Int)= 0.00489120 Iteration 2 RMS(Cart)= 0.00659949 RMS(Int)= 0.00136354 Iteration 3 RMS(Cart)= 0.00002052 RMS(Int)= 0.00136345 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00136345 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.15294 -0.00473 0.00000 0.12512 0.12700 4.27994 R2 2.67532 -0.00737 0.00000 -0.01536 -0.01394 2.66138 R3 2.80871 -0.00011 0.00000 0.00999 0.01118 2.81989 R4 2.06632 -0.00041 0.00000 -0.00857 -0.00857 2.05774 R5 2.63839 -0.00344 0.00000 -0.02213 -0.02176 2.61662 R6 2.08473 -0.00087 0.00000 -0.00254 -0.00254 2.08218 R7 2.81521 -0.00300 0.00000 -0.00426 -0.00342 2.81179 R8 4.06105 -0.00349 0.00000 0.08380 0.08204 4.14309 R9 2.65161 -0.00652 0.00000 -0.01984 -0.02115 2.63046 R10 2.08625 -0.00082 0.00000 -0.00193 -0.00193 2.08431 R11 2.81572 -0.00064 0.00000 -0.00205 -0.00224 2.81348 R12 2.81369 -0.00045 0.00000 0.00568 0.00526 2.81896 R13 2.06831 -0.00151 0.00000 -0.00889 -0.00889 2.05942 R14 2.07660 -0.00068 0.00000 0.00446 0.00446 2.08106 R15 2.67605 -0.01718 0.00000 -0.10417 -0.10516 2.57090 R16 2.07562 -0.00081 0.00000 0.00529 0.00529 2.08091 R17 2.13068 -0.00043 0.00000 -0.00373 -0.00373 2.12694 R18 2.12200 0.00026 0.00000 0.00486 0.00486 2.12685 R19 2.87204 -0.00159 0.00000 0.01476 0.01548 2.88752 R20 2.13013 -0.00020 0.00000 0.00087 0.00087 2.13099 R21 2.11892 0.00155 0.00000 0.00714 0.00714 2.12606 R22 2.67731 -0.00328 0.00000 -0.02302 -0.02358 2.65372 R23 2.30680 -0.00193 0.00000 -0.00010 -0.00010 2.30670 R24 2.65055 0.00321 0.00000 0.01520 0.01363 2.66418 R25 2.30821 -0.00071 0.00000 -0.00181 -0.00181 2.30641 A1 1.86330 -0.00052 0.00000 -0.00744 -0.01309 1.85021 A2 1.85847 -0.00273 0.00000 -0.14483 -0.14330 1.71516 A3 1.51910 0.00085 0.00000 0.03012 0.03311 1.55221 A4 1.86010 0.00189 0.00000 0.00160 -0.00179 1.85830 A5 2.19321 -0.00106 0.00000 0.01912 0.01767 2.21088 A6 2.08665 0.00028 0.00000 0.04326 0.04093 2.12758 A7 1.65453 -0.00045 0.00000 -0.03836 -0.03785 1.61669 A8 1.70190 -0.00033 0.00000 0.00740 0.00819 1.71010 A9 1.71180 -0.00021 0.00000 -0.00242 -0.00390 1.70790 A10 2.09855 0.00092 0.00000 0.00979 0.00911 2.10766 A11 2.09295 -0.00030 0.00000 -0.00528 -0.00593 2.08703 A12 2.01990 -0.00022 0.00000 0.00924 0.00989 2.02979 A13 1.61282 -0.00063 0.00000 0.00798 0.00883 1.62165 A14 1.68192 0.00039 0.00000 0.01172 0.01386 1.69578 A15 1.81736 -0.00104 0.00000 -0.08994 -0.09243 1.72493 A16 2.10813 0.00111 0.00000 -0.00930 -0.01014 2.09799 A17 2.06885 0.00036 0.00000 0.03220 0.03102 2.09987 A18 2.01701 -0.00086 0.00000 0.00720 0.00682 2.02384 A19 1.86758 0.00040 0.00000 0.01941 0.01526 1.88284 A20 1.87034 0.00059 0.00000 0.00139 0.00300 1.87335 A21 2.19132 -0.00131 0.00000 0.01340 0.01294 2.20426 A22 1.67971 -0.00060 0.00000 -0.04338 -0.04309 1.63662 A23 1.61771 -0.00002 0.00000 -0.03106 -0.02840 1.58931 A24 2.10769 0.00087 0.00000 0.01272 0.01037 2.11806 A25 2.11429 -0.00074 0.00000 -0.01288 -0.01269 2.10161 A26 2.05903 0.00164 0.00000 0.01270 0.01242 2.07144 A27 2.09744 -0.00091 0.00000 -0.00300 -0.00304 2.09440 A28 2.03799 0.00305 0.00000 0.04806 0.04612 2.08411 A29 2.12130 -0.00136 0.00000 -0.02450 -0.02382 2.09748 A30 2.10457 -0.00151 0.00000 -0.01936 -0.01836 2.08621 A31 1.85670 0.00119 0.00000 0.01545 0.01592 1.87261 A32 1.92094 0.00068 0.00000 -0.00081 0.00030 1.92124 A33 1.98781 -0.00236 0.00000 -0.02140 -0.02456 1.96324 A34 1.86738 -0.00050 0.00000 0.00128 0.00088 1.86826 A35 1.89924 -0.00017 0.00000 0.01993 0.02277 1.92201 A36 1.92655 0.00122 0.00000 -0.01167 -0.01280 1.91375 A37 1.97046 -0.00064 0.00000 0.02520 0.02314 1.99360 A38 1.87922 0.00028 0.00000 -0.01925 -0.01808 1.86114 A39 1.93075 -0.00046 0.00000 -0.01088 -0.01056 1.92019 A40 1.90598 -0.00069 0.00000 -0.00927 -0.00797 1.89801 A41 1.93353 0.00080 0.00000 -0.01508 -0.01488 1.91865 A42 1.83815 0.00079 0.00000 0.02934 0.02896 1.86711 A43 1.90569 -0.00055 0.00000 0.00234 0.00415 1.90985 A44 2.35630 0.00048 0.00000 -0.00372 -0.00495 2.35135 A45 2.02061 0.00007 0.00000 0.00261 0.00137 2.02199 A46 1.88291 -0.00054 0.00000 0.00258 0.00174 1.88465 A47 1.90468 -0.00136 0.00000 -0.00613 -0.00667 1.89801 A48 2.34484 0.00090 0.00000 0.00027 0.00031 2.34515 A49 2.03361 0.00047 0.00000 0.00618 0.00617 2.03979 D1 -0.88585 0.00173 0.00000 -0.10807 -0.10723 -0.99307 D2 -3.00444 0.00094 0.00000 -0.11153 -0.11030 -3.11474 D3 1.22880 0.00129 0.00000 -0.12224 -0.12153 1.10727 D4 -2.86795 0.00106 0.00000 -0.04024 -0.04265 -2.91059 D5 1.29665 0.00027 0.00000 -0.04370 -0.04572 1.25093 D6 -0.75330 0.00062 0.00000 -0.05441 -0.05695 -0.81025 D7 1.32108 0.00081 0.00000 -0.07892 -0.07954 1.24154 D8 -0.79751 0.00002 0.00000 -0.08238 -0.08261 -0.88012 D9 -2.84746 0.00037 0.00000 -0.09309 -0.09384 -2.94130 D10 -0.17707 0.00093 0.00000 0.14100 0.13998 -0.03709 D11 -1.96293 0.00121 0.00000 0.18134 0.18109 -1.78185 D12 1.67632 0.00055 0.00000 0.12270 0.12150 1.79782 D13 1.80392 -0.00156 0.00000 -0.02668 -0.02690 1.77702 D14 0.01806 -0.00127 0.00000 0.01367 0.01420 0.03226 D15 -2.62588 -0.00194 0.00000 -0.04498 -0.04538 -2.67126 D16 -1.89809 0.00066 0.00000 0.09973 0.09951 -1.79859 D17 2.59923 0.00095 0.00000 0.14007 0.14061 2.73984 D18 -0.04470 0.00028 0.00000 0.08143 0.08103 0.03632 D19 1.94538 0.00017 0.00000 -0.05738 -0.05694 1.88844 D20 -1.23571 0.00041 0.00000 -0.01547 -0.01489 -1.25059 D21 -0.03891 0.00115 0.00000 0.01624 0.01642 -0.02248 D22 3.06319 0.00139 0.00000 0.05815 0.05848 3.12167 D23 -2.66097 -0.00035 0.00000 -0.09279 -0.09455 -2.75553 D24 0.44112 -0.00011 0.00000 -0.05088 -0.05250 0.38862 D25 -1.79371 -0.00007 0.00000 0.03553 0.03458 -1.75914 D26 1.17941 -0.00029 0.00000 0.01392 0.01339 1.19280 D27 -0.02077 -0.00054 0.00000 0.02275 0.02266 0.00189 D28 2.95235 -0.00076 0.00000 0.00115 0.00147 2.95382 D29 2.70607 0.00052 0.00000 0.06275 0.06276 2.76883 D30 -0.60400 0.00030 0.00000 0.04115 0.04157 -0.56243 D31 -1.17225 -0.00122 0.00000 0.03786 0.03917 -1.13308 D32 3.00571 -0.00015 0.00000 0.04690 0.04736 3.05307 D33 1.00570 -0.00100 0.00000 0.02846 0.02853 1.03423 D34 0.57866 -0.00196 0.00000 -0.01021 -0.00901 0.56965 D35 -1.52656 -0.00088 0.00000 -0.00117 -0.00082 -1.52738 D36 2.75661 -0.00174 0.00000 -0.01961 -0.01965 2.73696 D37 -2.95972 -0.00069 0.00000 0.02838 0.02939 -2.93034 D38 1.21824 0.00039 0.00000 0.03742 0.03758 1.25582 D39 -0.78177 -0.00047 0.00000 0.01898 0.01874 -0.76303 D40 1.20264 -0.00274 0.00000 -0.15349 -0.15402 1.04862 D41 3.12446 -0.00224 0.00000 -0.16343 -0.16342 2.96104 D42 -1.04082 -0.00143 0.00000 -0.16068 -0.16040 -1.20122 D43 -2.96270 -0.00167 0.00000 -0.16030 -0.16109 -3.12378 D44 -1.04088 -0.00116 0.00000 -0.17024 -0.17049 -1.21136 D45 1.07703 -0.00035 0.00000 -0.16748 -0.16747 0.90956 D46 -0.89596 -0.00273 0.00000 -0.17223 -0.17231 -1.06827 D47 1.02586 -0.00222 0.00000 -0.18217 -0.18171 0.84414 D48 -3.13942 -0.00141 0.00000 -0.17942 -0.17870 2.96507 D49 -1.20320 0.00007 0.00000 -0.00833 -0.00668 -1.20988 D50 1.72953 0.00088 0.00000 0.01212 0.01376 1.74328 D51 -2.92887 -0.00016 0.00000 -0.02567 -0.02675 -2.95563 D52 0.00385 0.00066 0.00000 -0.00522 -0.00632 -0.00246 D53 0.67327 -0.00142 0.00000 -0.10093 -0.10300 0.57027 D54 -2.67719 -0.00061 0.00000 -0.08048 -0.08256 -2.75975 D55 -3.08474 0.00033 0.00000 0.13868 0.13600 -2.94874 D56 -1.06763 0.00074 0.00000 0.14821 0.14599 -0.92164 D57 1.10642 0.00113 0.00000 0.11608 0.11174 1.21816 D58 1.44038 0.00157 0.00000 0.17166 0.17227 1.61265 D59 -2.82570 0.00198 0.00000 0.18118 0.18226 -2.64343 D60 -0.65165 0.00238 0.00000 0.14906 0.14801 -0.50364 D61 -1.26418 -0.00012 0.00000 0.10499 0.10390 -1.16028 D62 0.75293 0.00028 0.00000 0.11452 0.11389 0.86681 D63 2.92697 0.00068 0.00000 0.08239 0.07964 3.00661 D64 0.00858 0.00095 0.00000 -0.04008 -0.04076 -0.03218 D65 -3.12129 -0.00006 0.00000 -0.07652 -0.07786 3.08403 D66 -1.91091 0.00061 0.00000 -0.04521 -0.04206 -1.95296 D67 1.24241 -0.00040 0.00000 -0.08165 -0.07915 1.16325 D68 2.68120 0.00083 0.00000 0.01563 0.01629 2.69749 D69 -0.44867 -0.00018 0.00000 -0.02081 -0.02081 -0.46948 D70 -0.03806 0.00085 0.00000 0.02224 0.02142 -0.01664 D71 -2.97291 0.00003 0.00000 0.00276 0.00188 -2.97103 D72 2.93675 0.00064 0.00000 -0.00015 -0.00065 2.93610 D73 0.00190 -0.00018 0.00000 -0.01964 -0.02019 -0.01829 D74 0.03556 -0.00018 0.00000 -0.07978 -0.08061 -0.04504 D75 2.12544 -0.00071 0.00000 -0.09423 -0.09420 2.03124 D76 -2.14088 0.00029 0.00000 -0.07271 -0.07230 -2.21318 D77 -2.03229 -0.00008 0.00000 -0.09955 -0.10057 -2.13286 D78 0.05759 -0.00061 0.00000 -0.11400 -0.11417 -0.05658 D79 2.07446 0.00039 0.00000 -0.09248 -0.09227 1.98219 D80 2.20660 -0.00008 0.00000 -0.10622 -0.10764 2.09896 D81 -1.98671 -0.00061 0.00000 -0.12066 -0.12123 -2.10794 D82 0.03016 0.00039 0.00000 -0.09914 -0.09933 -0.06917 D83 0.04442 -0.00063 0.00000 -0.04149 -0.04211 0.00231 D84 -3.06616 -0.00083 0.00000 -0.07423 -0.07514 -3.14130 D85 -0.03295 -0.00021 0.00000 0.04997 0.05079 0.01784 D86 3.09928 0.00060 0.00000 0.07906 0.08049 -3.10341 Item Value Threshold Converged? Maximum Force 0.017183 0.000450 NO RMS Force 0.001987 0.000300 NO Maximum Displacement 0.575472 0.001800 NO RMS Displacement 0.106616 0.001200 NO Predicted change in Energy=-6.944271D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.250232 -1.054065 -0.376318 2 6 0 0.942890 -0.499359 -0.486084 3 6 0 -0.449934 1.729378 0.169573 4 6 0 -1.937557 0.137377 -0.073876 5 6 0 0.717908 0.456283 -1.462512 6 1 0 0.931076 0.233935 -2.519806 7 6 0 0.026908 1.579914 -1.129612 8 1 0 -0.300528 2.270564 -1.922306 9 1 0 -1.155972 2.541473 0.411562 10 1 0 1.338949 -1.492943 -0.750636 11 6 0 0.307599 1.160641 1.318182 12 1 0 0.993091 1.967832 1.699440 13 1 0 -0.397608 0.903468 2.156785 14 6 0 1.116684 -0.076005 0.929728 15 1 0 2.212882 0.150304 1.066777 16 1 0 0.868546 -0.929051 1.620022 17 6 0 -1.207516 -1.849842 0.885284 18 8 0 -1.831001 -1.126654 1.914991 19 6 0 -2.277635 0.098011 1.378035 20 8 0 -0.763913 -2.943691 1.196250 21 8 0 -2.811958 0.877036 2.150845 22 1 0 -2.507200 0.748846 -0.773356 23 1 0 -1.159916 -1.522215 -1.355301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.264847 0.000000 3 C 2.947207 2.708710 0.000000 4 C 1.408340 2.978644 2.192431 0.000000 5 C 2.708236 1.384658 2.376621 3.013553 0.000000 6 H 3.318371 2.161917 3.372877 3.771067 1.101249 7 C 3.022645 2.361467 1.391977 2.656051 1.360460 8 H 3.787502 3.358763 2.165909 3.262980 2.130784 9 H 3.682056 3.802321 1.102972 2.574141 3.372180 10 H 2.652656 1.101844 3.798716 3.721752 2.166088 11 C 3.194228 2.532699 1.488832 2.832952 2.897712 12 H 4.298038 3.296371 2.116524 3.883801 3.515458 13 H 3.312932 3.278660 2.152644 2.816769 3.813615 14 C 2.874831 1.487937 2.508293 3.221977 2.482975 15 H 3.940328 2.108629 3.223203 4.304346 2.953958 16 H 2.913799 2.150777 3.302944 3.446850 3.382877 17 C 1.492222 2.885949 3.727867 2.324218 3.812822 18 O 2.364881 3.721979 3.620877 2.358967 4.517760 19 C 2.336791 3.768762 2.731708 1.491727 4.143711 20 O 2.506025 3.423183 4.794812 3.533220 4.563401 21 O 3.543261 4.790275 3.198606 2.502211 5.068860 22 H 2.233405 3.680171 2.466354 1.089798 3.310869 23 H 1.088911 2.494708 3.660898 2.236296 2.729867 6 7 8 9 10 6 H 0.000000 7 C 2.135841 0.000000 8 H 2.453918 1.101170 0.000000 9 H 4.274742 2.167722 2.500423 0.000000 10 H 2.505679 3.362666 4.269037 4.883835 0.000000 11 C 3.997206 2.499255 3.478866 2.206966 3.519261 12 H 4.562047 3.014552 3.857738 2.570247 4.254345 13 H 4.907563 3.382041 4.303180 2.510774 4.148676 14 C 3.468400 2.858419 3.955878 3.504947 2.209240 15 H 3.809671 3.412681 4.443799 4.182843 2.601347 16 H 4.300537 3.816248 4.914504 4.195663 2.481789 17 C 4.528834 4.164953 5.067833 4.417094 3.047638 18 O 5.398861 4.477381 5.348671 4.021333 4.157923 19 C 5.050491 3.714195 4.418279 2.857045 4.487990 20 O 5.174878 5.147624 6.093322 5.554860 3.212019 21 O 6.019872 4.394837 4.983950 2.921943 5.591549 22 H 3.890625 2.690593 2.916353 2.538377 4.451854 23 H 2.968566 3.329067 3.930040 4.431183 2.571149 11 12 13 14 15 11 C 0.000000 12 H 1.125529 0.000000 13 H 1.125482 1.809994 0.000000 14 C 1.528008 2.187464 2.181310 0.000000 15 H 2.171196 2.278499 2.927462 1.127674 0.000000 16 H 2.184623 2.900646 2.291154 1.125062 1.810615 17 C 3.397937 4.481088 3.139010 2.924103 3.966440 18 O 3.187712 4.194973 2.496893 3.280770 4.324706 19 C 2.795746 3.781161 2.188542 3.428215 4.501595 20 O 4.243647 5.240545 3.982140 3.439666 4.295448 21 O 3.241202 3.983968 2.414502 4.222989 5.191566 22 H 3.530892 4.455635 3.613864 4.088204 5.101325 23 H 4.061875 5.113444 4.335874 3.534939 4.476555 16 17 18 19 20 16 H 0.000000 17 C 2.386992 0.000000 18 O 2.722795 1.404291 0.000000 19 C 3.318414 2.276421 1.409825 0.000000 20 O 2.627409 1.220651 2.226407 3.402404 0.000000 21 O 4.133985 3.407601 2.243362 1.220498 4.438884 22 H 4.465340 3.345661 3.346932 2.259374 4.533567 23 H 3.649527 2.264912 3.361791 3.368316 2.947512 21 22 23 21 O 0.000000 22 H 2.942832 0.000000 23 H 4.558367 2.703989 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.320377 0.736812 -1.155186 2 6 0 -1.399245 1.375659 0.173085 3 6 0 -1.337226 -1.332037 0.132543 4 6 0 0.290229 -0.670997 -1.179391 5 6 0 -2.329723 0.700006 -0.598266 6 1 0 -2.954523 1.245233 -1.322904 7 6 0 -2.304058 -0.660161 -0.610033 8 1 0 -2.924365 -1.208464 -1.336089 9 1 0 -1.189538 -2.416877 -0.001089 10 1 0 -1.271209 2.465676 0.075453 11 6 0 -0.843257 -0.760256 1.415384 12 1 0 -1.476891 -1.191227 2.239755 13 1 0 0.215142 -1.092983 1.604577 14 6 0 -0.914420 0.765882 1.440788 15 1 0 -1.636162 1.081685 2.247638 16 1 0 0.090375 1.192171 1.713607 17 6 0 1.443916 1.120506 -0.251214 18 8 0 2.042134 -0.038893 0.268364 19 6 0 1.360374 -1.154366 -0.259395 20 8 0 1.927766 2.179339 0.115867 21 8 0 1.725329 -2.254922 0.121657 22 1 0 -0.083858 -1.294363 -1.991262 23 1 0 -0.052607 1.408674 -1.926686 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2192246 0.9001027 0.6888232 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 472.1711884247 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Y3 Computational\Diels_Alder\exo_new_tsberny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999053 -0.035366 -0.016419 0.019332 Ang= -4.99 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.465590416530E-01 A.U. after 15 cycles NFock= 14 Conv=0.59D-08 -V/T= 0.9990 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 -0.010536135 0.008971581 0.008730701 2 6 0.005919754 -0.001791460 0.001584729 3 6 0.004938870 0.009083243 -0.002935153 4 6 0.002035509 -0.014029073 -0.001276766 5 6 0.022970360 -0.044311630 -0.014106972 6 1 0.001556217 -0.000809953 -0.000773776 7 6 -0.030230122 0.044113489 0.014426795 8 1 -0.000885887 0.002282915 0.000290927 9 1 -0.000214215 -0.000796596 0.000372915 10 1 -0.001463231 -0.000209354 0.000712181 11 6 0.001454382 -0.004195102 -0.005060337 12 1 0.000418279 -0.001623858 0.000292617 13 1 0.005712233 0.002983894 0.002379125 14 6 0.000881391 0.001416316 0.002840433 15 1 -0.000707647 -0.000760852 0.000878407 16 1 0.001221795 0.001241475 0.000243392 17 6 0.003858957 -0.002103359 -0.007118535 18 8 -0.003509257 0.003779388 0.003665132 19 6 -0.004092055 -0.001918047 -0.005121100 20 8 0.000011251 -0.001115405 -0.000501766 21 8 -0.002545383 -0.002150830 0.000832832 22 1 0.000919937 0.002137975 -0.000321397 23 1 0.002284996 -0.000194757 -0.000034382 ------------------------------------------------------------------- Cartesian Forces: Max 0.044311630 RMS 0.009846628 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.045397977 RMS 0.004494077 Search for a saddle point. Step number 11 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07157 -0.00650 0.00389 0.00819 0.00979 Eigenvalues --- 0.01091 0.01149 0.01518 0.01799 0.01909 Eigenvalues --- 0.02151 0.02303 0.02452 0.02837 0.03078 Eigenvalues --- 0.03091 0.03451 0.03555 0.03718 0.03959 Eigenvalues --- 0.04017 0.04161 0.04327 0.04488 0.04599 Eigenvalues --- 0.05973 0.06393 0.06632 0.07269 0.08167 Eigenvalues --- 0.09032 0.09336 0.09566 0.10141 0.11126 Eigenvalues --- 0.11833 0.12209 0.14825 0.16654 0.19943 Eigenvalues --- 0.22533 0.24991 0.27663 0.28774 0.32113 Eigenvalues --- 0.32330 0.39268 0.39723 0.39890 0.40054 Eigenvalues --- 0.40373 0.40441 0.40878 0.41024 0.41501 Eigenvalues --- 0.43414 0.44199 0.46241 0.56336 0.80059 Eigenvalues --- 0.83594 0.94404 0.96125 Eigenvectors required to have negative eigenvalues: R8 R1 R15 D17 D23 1 0.59251 0.56570 0.19141 0.15725 -0.13001 D29 D54 D53 R5 D24 1 0.11788 -0.11641 -0.10935 -0.10558 -0.10231 RFO step: Lambda0=4.098947316D-03 Lambda=-1.76577359D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.609 Iteration 1 RMS(Cart)= 0.08142721 RMS(Int)= 0.00328515 Iteration 2 RMS(Cart)= 0.00474211 RMS(Int)= 0.00081252 Iteration 3 RMS(Cart)= 0.00000987 RMS(Int)= 0.00081249 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00081249 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.27994 0.00472 0.00000 -0.21736 -0.21769 4.06224 R2 2.66138 -0.00119 0.00000 -0.00354 -0.00282 2.65856 R3 2.81989 -0.00282 0.00000 -0.00803 -0.00819 2.81170 R4 2.05774 0.00030 0.00000 0.00295 0.00295 2.06069 R5 2.61662 -0.00179 0.00000 0.00993 0.00821 2.62484 R6 2.08218 -0.00051 0.00000 -0.00054 -0.00054 2.08164 R7 2.81179 0.00303 0.00000 0.00386 0.00471 2.81651 R8 4.14309 0.01215 0.00000 0.01234 0.01300 4.15610 R9 2.63046 -0.00812 0.00000 0.00113 0.00128 2.63174 R10 2.08431 -0.00037 0.00000 -0.00031 -0.00031 2.08401 R11 2.81348 0.00654 0.00000 0.00863 0.00871 2.82220 R12 2.81896 -0.00064 0.00000 0.00327 0.00364 2.82259 R13 2.05942 0.00093 0.00000 0.00313 0.00313 2.06255 R14 2.08106 0.00121 0.00000 -0.00207 -0.00207 2.07899 R15 2.57090 0.04540 0.00000 0.07406 0.07241 2.64331 R16 2.08091 0.00149 0.00000 -0.00209 -0.00209 2.07882 R17 2.12694 -0.00081 0.00000 -0.00229 -0.00229 2.12465 R18 2.12685 -0.00249 0.00000 -0.00197 -0.00197 2.12489 R19 2.88752 0.00240 0.00000 -0.00028 0.00092 2.88844 R20 2.13099 -0.00073 0.00000 -0.00292 -0.00292 2.12807 R21 2.12606 -0.00106 0.00000 -0.00059 -0.00059 2.12547 R22 2.65372 0.00213 0.00000 0.00113 0.00069 2.65441 R23 2.30670 0.00088 0.00000 -0.00173 -0.00173 2.30497 R24 2.66418 -0.00343 0.00000 0.00343 0.00331 2.66749 R25 2.30641 0.00027 0.00000 -0.00146 -0.00146 2.30494 A1 1.85021 0.00413 0.00000 0.05096 0.04917 1.89938 A2 1.71516 0.00036 0.00000 -0.02551 -0.02662 1.68855 A3 1.55221 -0.00409 0.00000 -0.01331 -0.01257 1.53963 A4 1.85830 0.00050 0.00000 0.01679 0.01718 1.87549 A5 2.21088 0.00243 0.00000 0.01047 0.01079 2.22167 A6 2.12758 -0.00303 0.00000 -0.03437 -0.03505 2.09252 A7 1.61669 -0.00345 0.00000 -0.03997 -0.04021 1.57648 A8 1.71010 0.00048 0.00000 -0.00775 -0.00756 1.70254 A9 1.70790 0.00280 0.00000 0.07322 0.07162 1.77952 A10 2.10766 -0.00252 0.00000 -0.01759 -0.01839 2.08927 A11 2.08703 0.00149 0.00000 -0.00141 -0.00062 2.08641 A12 2.02979 0.00113 0.00000 0.01021 0.00999 2.03978 A13 1.62165 -0.00246 0.00000 -0.02721 -0.02645 1.59520 A14 1.69578 0.00180 0.00000 0.03419 0.03489 1.73067 A15 1.72493 0.00097 0.00000 0.00119 -0.00083 1.72410 A16 2.09799 -0.00286 0.00000 -0.00024 -0.00126 2.09674 A17 2.09987 0.00059 0.00000 -0.00586 -0.00549 2.09438 A18 2.02384 0.00214 0.00000 0.00341 0.00410 2.02794 A19 1.88284 0.00010 0.00000 -0.02363 -0.02574 1.85710 A20 1.87335 -0.00147 0.00000 -0.01433 -0.01551 1.85784 A21 2.20426 0.00322 0.00000 0.01175 0.01190 2.21616 A22 1.63662 0.00491 0.00000 0.12537 0.12757 1.76418 A23 1.58931 -0.00260 0.00000 -0.03994 -0.03939 1.54992 A24 2.11806 -0.00273 0.00000 -0.01931 -0.01951 2.09855 A25 2.10161 0.00070 0.00000 0.00838 0.00884 2.11044 A26 2.07144 -0.00358 0.00000 -0.00701 -0.00794 2.06351 A27 2.09440 0.00287 0.00000 0.00058 0.00087 2.09527 A28 2.08411 -0.00508 0.00000 -0.01237 -0.01143 2.07268 A29 2.09748 0.00060 0.00000 0.00970 0.00918 2.10666 A30 2.08621 0.00447 0.00000 0.00570 0.00504 2.09125 A31 1.87261 -0.00110 0.00000 0.00807 0.00851 1.88113 A32 1.92124 0.00122 0.00000 0.00437 0.00457 1.92581 A33 1.96324 0.00485 0.00000 0.01813 0.01695 1.98019 A34 1.86826 -0.00089 0.00000 -0.01793 -0.01816 1.85010 A35 1.92201 -0.00019 0.00000 0.00196 0.00198 1.92399 A36 1.91375 -0.00408 0.00000 -0.01583 -0.01551 1.89824 A37 1.99360 0.00077 0.00000 -0.00668 -0.00704 1.98657 A38 1.86114 -0.00059 0.00000 -0.00261 -0.00275 1.85840 A39 1.92019 0.00106 0.00000 0.00383 0.00413 1.92432 A40 1.89801 0.00122 0.00000 0.00788 0.00833 1.90634 A41 1.91865 -0.00196 0.00000 -0.00790 -0.00814 1.91050 A42 1.86711 -0.00052 0.00000 0.00671 0.00668 1.87379 A43 1.90985 0.00088 0.00000 -0.00641 -0.00657 1.90328 A44 2.35135 -0.00116 0.00000 0.00330 0.00337 2.35472 A45 2.02199 0.00029 0.00000 0.00312 0.00320 2.02518 A46 1.88465 -0.00247 0.00000 -0.00220 -0.00242 1.88224 A47 1.89801 0.00264 0.00000 0.00717 0.00774 1.90575 A48 2.34515 0.00070 0.00000 0.00609 0.00570 2.35085 A49 2.03979 -0.00333 0.00000 -0.01282 -0.01320 2.02658 D1 -0.99307 -0.00491 0.00000 -0.10629 -0.10696 -1.10003 D2 -3.11474 -0.00173 0.00000 -0.07956 -0.08043 3.08801 D3 1.10727 -0.00366 0.00000 -0.10538 -0.10687 1.00040 D4 -2.91059 -0.00664 0.00000 -0.12832 -0.12796 -3.03856 D5 1.25093 -0.00346 0.00000 -0.10160 -0.10144 1.14949 D6 -0.81025 -0.00539 0.00000 -0.12741 -0.12787 -0.93812 D7 1.24154 -0.00293 0.00000 -0.08962 -0.08947 1.15207 D8 -0.88012 0.00024 0.00000 -0.06289 -0.06295 -0.94307 D9 -2.94130 -0.00169 0.00000 -0.08871 -0.08938 -3.03068 D10 -0.03709 0.00094 0.00000 0.09806 0.09972 0.06263 D11 -1.78185 -0.00402 0.00000 -0.02745 -0.02659 -1.80844 D12 1.79782 -0.00077 0.00000 0.03035 0.03127 1.82909 D13 1.77702 0.00307 0.00000 0.09519 0.09603 1.87305 D14 0.03226 -0.00188 0.00000 -0.03031 -0.03029 0.00197 D15 -2.67126 0.00137 0.00000 0.02749 0.02757 -2.64368 D16 -1.79859 0.00192 0.00000 0.06960 0.07038 -1.72821 D17 2.73984 -0.00304 0.00000 -0.05590 -0.05594 2.68390 D18 0.03632 0.00021 0.00000 0.00190 0.00192 0.03824 D19 1.88844 0.00601 0.00000 0.08130 0.07926 1.96770 D20 -1.25059 0.00347 0.00000 0.07548 0.07385 -1.17675 D21 -0.02248 0.00131 0.00000 0.03151 0.03192 0.00943 D22 3.12167 -0.00123 0.00000 0.02569 0.02651 -3.13501 D23 -2.75553 0.00079 0.00000 0.04278 0.04266 -2.71287 D24 0.38862 -0.00175 0.00000 0.03696 0.03724 0.42587 D25 -1.75914 0.00064 0.00000 0.02190 0.02054 -1.73860 D26 1.19280 0.00093 0.00000 0.03351 0.03144 1.22423 D27 0.00189 -0.00133 0.00000 -0.01463 -0.01458 -0.01270 D28 2.95382 -0.00105 0.00000 -0.00302 -0.00369 2.95013 D29 2.76883 -0.00081 0.00000 -0.03939 -0.03884 2.72998 D30 -0.56243 -0.00052 0.00000 -0.02778 -0.02795 -0.59037 D31 -1.13308 0.00352 0.00000 0.02722 0.02842 -1.10466 D32 3.05307 0.00194 0.00000 0.02321 0.02416 3.07723 D33 1.03423 0.00233 0.00000 0.01479 0.01569 1.04992 D34 0.56965 0.00145 0.00000 0.02343 0.02355 0.59320 D35 -1.52738 -0.00013 0.00000 0.01942 0.01928 -1.50809 D36 2.73696 0.00027 0.00000 0.01100 0.01081 2.74778 D37 -2.93034 0.00118 0.00000 -0.00598 -0.00591 -2.93625 D38 1.25582 -0.00040 0.00000 -0.00998 -0.01018 1.24564 D39 -0.76303 -0.00001 0.00000 -0.01841 -0.01865 -0.78167 D40 1.04862 0.00556 0.00000 -0.06881 -0.06578 0.98284 D41 2.96104 0.00580 0.00000 -0.04260 -0.04087 2.92018 D42 -1.20122 0.00314 0.00000 -0.05774 -0.05675 -1.25798 D43 -3.12378 0.00246 0.00000 -0.06927 -0.06756 3.09184 D44 -1.21136 0.00270 0.00000 -0.04306 -0.04264 -1.25401 D45 0.90956 0.00004 0.00000 -0.05820 -0.05853 0.85103 D46 -1.06827 0.00533 0.00000 -0.05721 -0.05469 -1.12296 D47 0.84414 0.00557 0.00000 -0.03100 -0.02977 0.81438 D48 2.96507 0.00290 0.00000 -0.04614 -0.04566 2.91941 D49 -1.20988 -0.00008 0.00000 0.01408 0.01592 -1.19396 D50 1.74328 0.00034 0.00000 0.03307 0.03419 1.77747 D51 -2.95563 -0.00026 0.00000 -0.00946 -0.00874 -2.96436 D52 -0.00246 0.00016 0.00000 0.00953 0.00953 0.00707 D53 0.57027 -0.00034 0.00000 -0.00212 -0.00179 0.56848 D54 -2.75975 0.00008 0.00000 0.01687 0.01648 -2.74328 D55 -2.94874 -0.00310 0.00000 -0.02360 -0.02361 -2.97234 D56 -0.92164 -0.00412 0.00000 -0.03807 -0.03801 -0.95965 D57 1.21816 -0.00510 0.00000 -0.04263 -0.04276 1.17539 D58 1.61265 -0.00093 0.00000 0.00933 0.00941 1.62206 D59 -2.64343 -0.00195 0.00000 -0.00514 -0.00500 -2.64843 D60 -0.50364 -0.00293 0.00000 -0.00969 -0.00975 -0.51339 D61 -1.16028 0.00004 0.00000 0.01704 0.01712 -1.14316 D62 0.86681 -0.00098 0.00000 0.00257 0.00272 0.86953 D63 3.00661 -0.00196 0.00000 -0.00198 -0.00204 3.00457 D64 -0.03218 0.00180 0.00000 0.01995 0.01945 -0.01273 D65 3.08403 0.00223 0.00000 0.04274 0.04219 3.12623 D66 -1.95296 0.00021 0.00000 0.00305 0.00347 -1.94950 D67 1.16325 0.00064 0.00000 0.02583 0.02621 1.18946 D68 2.69749 0.00053 0.00000 -0.02505 -0.02425 2.67324 D69 -0.46948 0.00096 0.00000 -0.00226 -0.00151 -0.47099 D70 -0.01664 -0.00006 0.00000 0.01393 0.01388 -0.00275 D71 -2.97103 -0.00006 0.00000 -0.00539 -0.00470 -2.97572 D72 2.93610 -0.00001 0.00000 0.02637 0.02558 2.96168 D73 -0.01829 -0.00002 0.00000 0.00705 0.00700 -0.01129 D74 -0.04504 0.00031 0.00000 -0.00451 -0.00402 -0.04906 D75 2.03124 0.00091 0.00000 -0.00655 -0.00618 2.02506 D76 -2.21318 -0.00011 0.00000 0.00163 0.00204 -2.21113 D77 -2.13286 -0.00135 0.00000 -0.02798 -0.02771 -2.16057 D78 -0.05658 -0.00075 0.00000 -0.03001 -0.02987 -0.08644 D79 1.98219 -0.00178 0.00000 -0.02183 -0.02164 1.96055 D80 2.09896 0.00229 0.00000 0.00221 0.00223 2.10119 D81 -2.10794 0.00289 0.00000 0.00017 0.00007 -2.10787 D82 -0.06917 0.00186 0.00000 0.00835 0.00829 -0.06088 D83 0.00231 -0.00018 0.00000 -0.01935 -0.01968 -0.01737 D84 -3.14130 0.00182 0.00000 -0.01475 -0.01542 3.12647 D85 0.01784 -0.00096 0.00000 0.00034 0.00081 0.01866 D86 -3.10341 -0.00135 0.00000 -0.01817 -0.01744 -3.12085 Item Value Threshold Converged? Maximum Force 0.045398 0.000450 NO RMS Force 0.004494 0.000300 NO Maximum Displacement 0.359286 0.001800 NO RMS Displacement 0.081899 0.001200 NO Predicted change in Energy=-8.155722D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.216631 -0.983668 -0.388749 2 6 0 0.886176 -0.538566 -0.421526 3 6 0 -0.425115 1.781434 0.151144 4 6 0 -1.921396 0.179721 -0.029514 5 6 0 0.684931 0.374658 -1.448586 6 1 0 0.890499 0.103225 -2.494723 7 6 0 0.013385 1.565537 -1.152925 8 1 0 -0.298864 2.234477 -1.968501 9 1 0 -1.097978 2.625660 0.376370 10 1 0 1.245230 -1.553260 -0.655851 11 6 0 0.355480 1.235622 1.301416 12 1 0 1.068365 2.035206 1.642813 13 1 0 -0.324169 1.033114 2.174019 14 6 0 1.119067 -0.045140 0.965441 15 1 0 2.224896 0.148335 1.054182 16 1 0 0.857222 -0.844418 1.712203 17 6 0 -1.188244 -1.874195 0.802875 18 8 0 -1.879447 -1.252899 1.856099 19 6 0 -2.327858 0.004372 1.397033 20 8 0 -0.718555 -2.973403 1.045551 21 8 0 -2.933109 0.686910 2.206687 22 1 0 -2.500734 0.826765 -0.690557 23 1 0 -1.107587 -1.408251 -1.387232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.149647 0.000000 3 C 2.926392 2.725772 0.000000 4 C 1.406847 2.924392 2.199313 0.000000 5 C 2.565978 1.389004 2.402156 2.974005 0.000000 6 H 3.171192 2.170267 3.398211 3.740302 1.100153 7 C 2.931783 2.392479 1.392656 2.631714 1.398778 8 H 3.700590 3.389280 2.171193 3.257959 2.167277 9 H 3.691440 3.819140 1.102809 2.612542 3.402387 10 H 2.540972 1.101559 3.815950 3.663747 2.158525 11 C 3.202099 2.529409 1.493442 2.840857 2.900398 12 H 4.296749 3.304390 2.126020 3.895918 3.530041 13 H 3.381076 3.266798 2.159212 2.852187 3.817737 14 C 2.858347 1.490431 2.526648 3.207010 2.488419 15 H 3.899691 2.107539 3.241149 4.285688 2.947297 16 H 2.955377 2.155732 3.313064 3.435573 3.392111 17 C 1.487889 2.754320 3.790877 2.334300 3.692588 18 O 2.356089 3.653289 3.772152 2.368481 4.488421 19 C 2.323804 3.732553 2.886281 1.493652 4.160716 20 O 2.502866 3.264338 4.847117 3.541862 4.404544 21 O 3.531773 4.795439 3.422466 2.506272 5.152547 22 H 2.240017 3.661648 2.434758 1.091456 3.305673 23 H 1.090472 2.379922 3.606446 2.242172 2.528963 6 7 8 9 10 6 H 0.000000 7 C 2.169817 0.000000 8 H 2.496744 1.100065 0.000000 9 H 4.308120 2.167425 2.507992 0.000000 10 H 2.500244 3.389899 4.295838 4.900966 0.000000 11 C 3.997404 2.499933 3.481125 2.213697 3.521422 12 H 4.569835 3.024851 3.866602 2.577898 4.265235 13 H 4.912969 3.386144 4.313279 2.523197 4.142524 14 C 3.470877 2.881716 3.976832 3.520719 2.217866 15 H 3.791751 3.430825 4.456227 4.199769 2.603725 16 H 4.312465 3.837825 4.935961 4.201035 2.502136 17 C 4.370986 4.135315 5.035148 4.520924 2.855290 18 O 5.333041 4.536588 5.411802 4.224158 4.020413 19 C 5.051075 3.797492 4.518518 3.070099 4.405396 20 O 4.958652 5.096176 6.031804 5.651661 2.961086 21 O 6.088015 4.554208 5.173626 3.236745 5.538141 22 H 3.908835 2.660896 2.909128 2.518349 4.438240 23 H 2.739242 3.186674 3.776423 4.402592 2.468136 11 12 13 14 15 11 C 0.000000 12 H 1.124318 0.000000 13 H 1.124441 1.795973 0.000000 14 C 1.528495 2.188434 2.169384 0.000000 15 H 2.176702 2.290050 2.921404 1.126128 0.000000 16 H 2.178774 2.888188 2.265852 1.124750 1.813583 17 C 3.507505 4.591427 3.328530 2.948823 3.975338 18 O 3.390474 4.421168 2.783131 3.353065 4.410461 19 C 2.953883 3.964723 2.382601 3.474193 4.567914 20 O 4.351426 5.351259 4.181048 3.458034 4.290598 21 O 3.454768 4.260006 2.632013 4.300782 5.312565 22 H 3.506150 4.432089 3.603583 4.074986 5.082909 23 H 4.044683 5.076745 4.388224 3.514417 4.414624 16 17 18 19 20 16 H 0.000000 17 C 2.463991 0.000000 18 O 2.770726 1.404653 0.000000 19 C 3.311271 2.276128 1.411575 0.000000 20 O 2.731314 1.219736 2.228182 3.403019 0.000000 21 O 4.117778 3.402132 2.235168 1.219724 4.432875 22 H 4.454434 3.353827 3.346112 2.250389 4.542193 23 H 3.712799 2.240576 3.337529 3.352118 2.918815 21 22 23 21 O 0.000000 22 H 2.932667 0.000000 23 H 4.542960 2.724245 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.277059 0.694803 -1.099583 2 6 0 -1.316502 1.351669 0.184970 3 6 0 -1.416216 -1.370830 0.096138 4 6 0 0.296930 -0.711814 -1.115393 5 6 0 -2.249094 0.754072 -0.653171 6 1 0 -2.812552 1.349030 -1.387253 7 6 0 -2.300321 -0.643097 -0.696486 8 1 0 -2.913758 -1.144614 -1.459585 9 1 0 -1.318878 -2.460813 -0.040430 10 1 0 -1.127732 2.434182 0.107754 11 6 0 -0.981316 -0.830782 1.418854 12 1 0 -1.675831 -1.240729 2.202233 13 1 0 0.042492 -1.215150 1.680477 14 6 0 -0.962453 0.696527 1.476025 15 1 0 -1.719948 1.048713 2.231228 16 1 0 0.047753 1.046026 1.825877 17 6 0 1.398316 1.147332 -0.232512 18 8 0 2.085718 0.022431 0.252386 19 6 0 1.439220 -1.128376 -0.247841 20 8 0 1.826378 2.231843 0.125758 21 8 0 1.904212 -2.200286 0.102186 22 1 0 -0.049522 -1.364283 -1.918844 23 1 0 -0.116219 1.358709 -1.870097 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2145469 0.8880624 0.6808592 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.9334270340 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Y3 Computational\Diels_Alder\exo_new_tsberny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999915 -0.006269 0.008613 -0.007453 Ang= -1.49 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.493279091064E-01 A.U. after 15 cycles NFock= 14 Conv=0.87D-08 -V/T= 0.9990 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 -0.003356761 -0.002467399 0.001478027 2 6 0.004564912 0.001954037 0.000633631 3 6 0.005723744 -0.000837639 -0.000996374 4 6 -0.001596396 -0.004935681 0.004606715 5 6 0.001240781 0.003961256 -0.003001125 6 1 0.000276158 0.000093848 0.000197320 7 6 -0.000869730 0.003421658 0.001946109 8 1 -0.000141003 0.000170632 0.000360978 9 1 -0.000291208 -0.001670092 0.000590732 10 1 0.000862307 -0.001114991 0.002017009 11 6 -0.002214100 -0.004156869 -0.003068927 12 1 0.001246288 -0.000679240 -0.001158646 13 1 -0.000514478 0.001605755 0.000170483 14 6 -0.001504535 0.002919240 -0.000357104 15 1 -0.000397489 -0.000276896 0.001497924 16 1 0.000955453 0.000349026 -0.000676074 17 6 -0.001529065 -0.000138864 -0.000939242 18 8 -0.001103114 0.003997046 0.002166979 19 6 0.000506102 0.000756558 -0.003466321 20 8 0.001286719 -0.002771849 -0.000249773 21 8 -0.000939572 0.000107958 0.000701514 22 1 0.000795141 0.000231813 -0.000274053 23 1 -0.003000153 -0.000519309 -0.002179781 ------------------------------------------------------------------- Cartesian Forces: Max 0.005723744 RMS 0.002069490 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007404079 RMS 0.001265141 Search for a saddle point. Step number 12 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07504 -0.00164 0.00416 0.00820 0.00980 Eigenvalues --- 0.01091 0.01194 0.01576 0.01838 0.01941 Eigenvalues --- 0.02167 0.02303 0.02653 0.02918 0.03096 Eigenvalues --- 0.03283 0.03454 0.03585 0.03714 0.03970 Eigenvalues --- 0.04088 0.04176 0.04344 0.04538 0.05365 Eigenvalues --- 0.05997 0.06397 0.06641 0.07307 0.08173 Eigenvalues --- 0.09092 0.09330 0.09752 0.10196 0.11139 Eigenvalues --- 0.12191 0.12242 0.14877 0.16855 0.20070 Eigenvalues --- 0.22662 0.25482 0.28045 0.29224 0.32163 Eigenvalues --- 0.33799 0.39434 0.39740 0.39934 0.40056 Eigenvalues --- 0.40377 0.40502 0.40878 0.41032 0.41513 Eigenvalues --- 0.43472 0.44208 0.46291 0.56324 0.79981 Eigenvalues --- 0.83388 0.94411 0.96136 Eigenvectors required to have negative eigenvalues: R8 R1 R15 D17 D23 1 0.57846 0.57149 0.20086 0.16115 -0.13375 D29 D54 D24 R5 D53 1 0.11940 -0.11473 -0.11112 -0.10543 -0.10502 RFO step: Lambda0=3.090357299D-04 Lambda=-3.21984728D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.890 Iteration 1 RMS(Cart)= 0.08932704 RMS(Int)= 0.00363006 Iteration 2 RMS(Cart)= 0.00487800 RMS(Int)= 0.00138737 Iteration 3 RMS(Cart)= 0.00000681 RMS(Int)= 0.00138735 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00138735 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.06224 0.00740 0.00000 0.11196 0.11194 4.17418 R2 2.65856 -0.00069 0.00000 -0.00637 -0.00533 2.65322 R3 2.81170 0.00081 0.00000 0.00159 0.00137 2.81307 R4 2.06069 0.00190 0.00000 0.00681 0.00681 2.06750 R5 2.62484 0.00405 0.00000 0.01079 0.01173 2.63657 R6 2.08164 0.00088 0.00000 0.00188 0.00188 2.08353 R7 2.81651 -0.00096 0.00000 0.00513 0.00445 2.82096 R8 4.15610 0.00286 0.00000 -0.06520 -0.06493 4.09117 R9 2.63174 -0.00267 0.00000 -0.00248 -0.00236 2.62938 R10 2.08401 -0.00098 0.00000 -0.00172 -0.00172 2.08229 R11 2.82220 -0.00374 0.00000 -0.03237 -0.03305 2.78915 R12 2.82259 -0.00264 0.00000 -0.01126 -0.01080 2.81179 R13 2.06255 -0.00012 0.00000 0.00332 0.00332 2.06587 R14 2.07899 -0.00016 0.00000 -0.00171 -0.00171 2.07728 R15 2.64331 -0.00010 0.00000 0.01475 0.01590 2.65921 R16 2.07882 -0.00012 0.00000 -0.00132 -0.00132 2.07750 R17 2.12465 -0.00004 0.00000 0.00303 0.00303 2.12769 R18 2.12489 0.00015 0.00000 0.00050 0.00050 2.12538 R19 2.88844 -0.00402 0.00000 -0.02356 -0.02525 2.86319 R20 2.12807 -0.00032 0.00000 -0.00072 -0.00072 2.12736 R21 2.12547 -0.00092 0.00000 -0.00113 -0.00113 2.12434 R22 2.65441 0.00321 0.00000 0.02047 0.01994 2.67435 R23 2.30497 0.00294 0.00000 0.00107 0.00107 2.30604 R24 2.66749 -0.00117 0.00000 -0.00238 -0.00249 2.66500 R25 2.30494 0.00099 0.00000 0.00119 0.00119 2.30614 A1 1.89938 -0.00188 0.00000 -0.06716 -0.07031 1.82907 A2 1.68855 0.00085 0.00000 -0.01710 -0.01659 1.67196 A3 1.53963 0.00192 0.00000 0.11194 0.11213 1.65176 A4 1.87549 -0.00031 0.00000 -0.00108 -0.00033 1.87516 A5 2.22167 -0.00077 0.00000 -0.04907 -0.04858 2.17308 A6 2.09252 0.00070 0.00000 0.03525 0.03367 2.12619 A7 1.57648 0.00217 0.00000 0.02307 0.02107 1.59754 A8 1.70254 0.00009 0.00000 0.01926 0.01987 1.72241 A9 1.77952 -0.00175 0.00000 -0.03076 -0.03150 1.74802 A10 2.08927 0.00119 0.00000 0.04242 0.04238 2.13165 A11 2.08641 -0.00066 0.00000 0.00275 0.00387 2.09028 A12 2.03978 -0.00069 0.00000 -0.04769 -0.04859 1.99119 A13 1.59520 0.00291 0.00000 0.07907 0.07786 1.67306 A14 1.73067 -0.00087 0.00000 -0.01081 -0.01030 1.72037 A15 1.72410 -0.00182 0.00000 -0.07459 -0.07588 1.64822 A16 2.09674 -0.00099 0.00000 -0.00428 -0.00381 2.09292 A17 2.09438 0.00086 0.00000 0.02423 0.02621 2.12059 A18 2.02794 0.00002 0.00000 -0.01776 -0.02005 2.00789 A19 1.85710 0.00049 0.00000 0.04875 0.04217 1.89927 A20 1.85784 0.00132 0.00000 0.01102 0.00937 1.86721 A21 2.21616 -0.00044 0.00000 -0.00767 -0.00890 2.20726 A22 1.76418 -0.00061 0.00000 0.10539 0.10388 1.86807 A23 1.54992 -0.00021 0.00000 -0.09812 -0.09428 1.45564 A24 2.09855 -0.00080 0.00000 -0.02361 -0.02151 2.07704 A25 2.11044 0.00055 0.00000 0.00252 0.00308 2.11352 A26 2.06351 -0.00130 0.00000 -0.01066 -0.01166 2.05185 A27 2.09527 0.00073 0.00000 0.00917 0.00950 2.10477 A28 2.07268 -0.00020 0.00000 -0.01112 -0.01295 2.05972 A29 2.10666 -0.00028 0.00000 0.00354 0.00429 2.11096 A30 2.09125 0.00051 0.00000 0.01093 0.01172 2.10297 A31 1.88113 -0.00017 0.00000 0.01606 0.01592 1.89704 A32 1.92581 -0.00120 0.00000 -0.00113 -0.00082 1.92499 A33 1.98019 0.00155 0.00000 -0.00466 -0.00521 1.97498 A34 1.85010 0.00042 0.00000 -0.01302 -0.01298 1.83712 A35 1.92399 -0.00159 0.00000 -0.02217 -0.02076 1.90323 A36 1.89824 0.00090 0.00000 0.02379 0.02283 1.92107 A37 1.98657 -0.00041 0.00000 0.00644 0.00582 1.99239 A38 1.85840 0.00108 0.00000 0.00613 0.00645 1.86485 A39 1.92432 -0.00029 0.00000 -0.01177 -0.01174 1.91258 A40 1.90634 -0.00053 0.00000 -0.00313 -0.00210 1.90424 A41 1.91050 0.00072 0.00000 0.00888 0.00823 1.91874 A42 1.87379 -0.00060 0.00000 -0.00751 -0.00760 1.86619 A43 1.90328 -0.00133 0.00000 -0.00825 -0.00860 1.89467 A44 2.35472 -0.00030 0.00000 0.00272 0.00253 2.35724 A45 2.02518 0.00163 0.00000 0.00563 0.00540 2.03058 A46 1.88224 -0.00007 0.00000 0.00192 0.00188 1.88412 A47 1.90575 0.00040 0.00000 -0.00357 -0.00286 1.90288 A48 2.35085 0.00015 0.00000 0.00492 0.00423 2.35508 A49 2.02658 -0.00055 0.00000 -0.00127 -0.00193 2.02465 D1 -1.10003 0.00072 0.00000 -0.12678 -0.12356 -1.22359 D2 3.08801 -0.00083 0.00000 -0.17492 -0.17246 2.91555 D3 1.00040 0.00035 0.00000 -0.12222 -0.11883 0.88157 D4 -3.03856 0.00119 0.00000 -0.10124 -0.10102 -3.13958 D5 1.14949 -0.00035 0.00000 -0.14938 -0.14992 0.99956 D6 -0.93812 0.00082 0.00000 -0.09668 -0.09629 -1.03441 D7 1.15207 0.00023 0.00000 -0.14947 -0.14966 1.00241 D8 -0.94307 -0.00132 0.00000 -0.19762 -0.19856 -1.14163 D9 -3.03068 -0.00014 0.00000 -0.14492 -0.14492 3.10758 D10 0.06263 0.00006 0.00000 0.15689 0.15547 0.21810 D11 -1.80844 0.00001 0.00000 0.01529 0.01385 -1.79459 D12 1.82909 -0.00002 0.00000 0.06322 0.06092 1.89000 D13 1.87305 0.00012 0.00000 0.10973 0.10953 1.98258 D14 0.00197 0.00007 0.00000 -0.03187 -0.03209 -0.03012 D15 -2.64368 0.00005 0.00000 0.01605 0.01498 -2.62871 D16 -1.72821 -0.00054 0.00000 0.08767 0.08845 -1.63976 D17 2.68390 -0.00058 0.00000 -0.05392 -0.05317 2.63073 D18 0.03824 -0.00061 0.00000 -0.00600 -0.00610 0.03215 D19 1.96770 -0.00211 0.00000 -0.05150 -0.05370 1.91400 D20 -1.17675 -0.00161 0.00000 -0.00623 -0.00806 -1.18480 D21 0.00943 -0.00033 0.00000 0.02789 0.02804 0.03748 D22 -3.13501 0.00017 0.00000 0.07316 0.07369 -3.06132 D23 -2.71287 0.00070 0.00000 0.07343 0.07382 -2.63905 D24 0.42587 0.00120 0.00000 0.11870 0.11946 0.54533 D25 -1.73860 -0.00082 0.00000 -0.03612 -0.03768 -1.77627 D26 1.22423 -0.00087 0.00000 -0.02869 -0.03083 1.19340 D27 -0.01270 0.00065 0.00000 0.00350 0.00370 -0.00899 D28 2.95013 0.00060 0.00000 0.01093 0.01055 2.96068 D29 2.72998 0.00003 0.00000 -0.01439 -0.01411 2.71588 D30 -0.59037 -0.00001 0.00000 -0.00696 -0.00726 -0.59763 D31 -1.10466 -0.00115 0.00000 -0.03004 -0.02690 -1.13155 D32 3.07723 -0.00099 0.00000 -0.03421 -0.03229 3.04495 D33 1.04992 -0.00073 0.00000 -0.02273 -0.02091 1.02901 D34 0.59320 0.00018 0.00000 -0.02033 -0.01983 0.57337 D35 -1.50809 0.00035 0.00000 -0.02450 -0.02522 -1.53332 D36 2.74778 0.00061 0.00000 -0.01302 -0.01384 2.73394 D37 -2.93625 0.00000 0.00000 -0.01791 -0.01686 -2.95311 D38 1.24564 0.00017 0.00000 -0.02208 -0.02225 1.22339 D39 -0.78167 0.00043 0.00000 -0.01060 -0.01086 -0.79254 D40 0.98284 0.00061 0.00000 -0.14126 -0.14616 0.83668 D41 2.92018 0.00197 0.00000 -0.07234 -0.07136 2.84882 D42 -1.25798 0.00105 0.00000 -0.10795 -0.11053 -1.36851 D43 3.09184 0.00008 0.00000 -0.13098 -0.13462 2.95722 D44 -1.25401 0.00144 0.00000 -0.06206 -0.05982 -1.31382 D45 0.85103 0.00052 0.00000 -0.09767 -0.09899 0.75203 D46 -1.12296 -0.00062 0.00000 -0.17235 -0.17542 -1.29838 D47 0.81438 0.00074 0.00000 -0.10343 -0.10062 0.71376 D48 2.91941 -0.00018 0.00000 -0.13905 -0.13980 2.77961 D49 -1.19396 0.00015 0.00000 0.01861 0.01938 -1.17458 D50 1.77747 0.00037 0.00000 0.04210 0.04229 1.81976 D51 -2.96436 -0.00043 0.00000 -0.01541 -0.01501 -2.97938 D52 0.00707 -0.00022 0.00000 0.00808 0.00789 0.01496 D53 0.56848 -0.00011 0.00000 -0.01793 -0.01756 0.55092 D54 -2.74328 0.00010 0.00000 0.00557 0.00535 -2.73793 D55 -2.97234 0.00091 0.00000 0.01635 0.01377 -2.95858 D56 -0.95965 0.00068 0.00000 0.00927 0.00680 -0.95285 D57 1.17539 0.00205 0.00000 0.03609 0.03224 1.20763 D58 1.62206 -0.00162 0.00000 -0.03735 -0.03667 1.58538 D59 -2.64843 -0.00186 0.00000 -0.04444 -0.04365 -2.69208 D60 -0.51339 -0.00048 0.00000 -0.01762 -0.01821 -0.53160 D61 -1.14316 -0.00108 0.00000 -0.04223 -0.04201 -1.18517 D62 0.86953 -0.00132 0.00000 -0.04932 -0.04898 0.82055 D63 3.00457 0.00005 0.00000 -0.02250 -0.02354 2.98103 D64 -0.01273 0.00019 0.00000 0.02604 0.02590 0.01317 D65 3.12623 0.00037 0.00000 0.06782 0.06757 -3.08939 D66 -1.94950 -0.00054 0.00000 -0.07196 -0.07080 -2.02030 D67 1.18946 -0.00036 0.00000 -0.03018 -0.02913 1.16033 D68 2.67324 0.00028 0.00000 -0.01345 -0.01360 2.65964 D69 -0.47099 0.00046 0.00000 0.02833 0.02807 -0.44292 D70 -0.00275 0.00029 0.00000 0.03539 0.03511 0.03236 D71 -2.97572 0.00015 0.00000 0.01283 0.01304 -2.96268 D72 2.96168 0.00022 0.00000 0.04208 0.04126 3.00294 D73 -0.01129 0.00009 0.00000 0.01951 0.01918 0.00790 D74 -0.04906 -0.00042 0.00000 0.02860 0.02830 -0.02076 D75 2.02506 0.00032 0.00000 0.03831 0.03878 2.06385 D76 -2.21113 -0.00030 0.00000 0.03255 0.03312 -2.17801 D77 -2.16057 -0.00010 0.00000 0.02723 0.02632 -2.13425 D78 -0.08644 0.00064 0.00000 0.03694 0.03680 -0.04964 D79 1.96055 0.00001 0.00000 0.03118 0.03114 1.99168 D80 2.10119 -0.00023 0.00000 0.04155 0.04068 2.14187 D81 -2.10787 0.00051 0.00000 0.05126 0.05116 -2.05670 D82 -0.06088 -0.00012 0.00000 0.04550 0.04550 -0.01538 D83 -0.01737 0.00046 0.00000 -0.01122 -0.01161 -0.02898 D84 3.12647 0.00006 0.00000 -0.04690 -0.04758 3.07889 D85 0.01866 -0.00040 0.00000 -0.00871 -0.00826 0.01040 D86 -3.12085 -0.00055 0.00000 -0.04179 -0.04109 3.12125 Item Value Threshold Converged? Maximum Force 0.007404 0.000450 NO RMS Force 0.001265 0.000300 NO Maximum Displacement 0.339025 0.001800 NO RMS Displacement 0.088928 0.001200 NO Predicted change in Energy=-2.193146D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.264466 -0.980831 -0.399218 2 6 0 0.898013 -0.530450 -0.401921 3 6 0 -0.413500 1.789188 0.072289 4 6 0 -1.874313 0.191366 0.075467 5 6 0 0.749182 0.360788 -1.465012 6 1 0 1.019751 0.071585 -2.490440 7 6 0 0.048880 1.556346 -1.219222 8 1 0 -0.243079 2.212953 -2.051231 9 1 0 -1.093477 2.633734 0.268638 10 1 0 1.281193 -1.554423 -0.544329 11 6 0 0.311720 1.283190 1.254010 12 1 0 1.043858 2.069017 1.591875 13 1 0 -0.396096 1.147307 2.117428 14 6 0 1.059578 -0.007127 0.986764 15 1 0 2.160761 0.165852 1.144198 16 1 0 0.743012 -0.793582 1.724997 17 6 0 -1.215273 -1.947553 0.731711 18 8 0 -1.841851 -1.358263 1.855520 19 6 0 -2.246245 -0.056296 1.494720 20 8 0 -0.742612 -3.060413 0.896862 21 8 0 -2.827837 0.581643 2.357304 22 1 0 -2.464645 0.900112 -0.511305 23 1 0 -1.286992 -1.312907 -1.441436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.208884 0.000000 3 C 2.935893 2.706596 0.000000 4 C 1.404025 2.904257 2.164953 0.000000 5 C 2.643981 1.395213 2.399052 3.047049 0.000000 6 H 3.270846 2.176965 3.401756 3.869604 1.099249 7 C 2.972297 2.396607 1.391406 2.690365 1.407194 8 H 3.737998 3.398319 2.172085 3.357168 2.181455 9 H 3.679721 3.798387 1.101898 2.571416 3.401061 10 H 2.613511 1.102555 3.798939 3.659118 2.190600 11 C 3.216102 2.524903 1.475955 2.712891 2.904355 12 H 4.312120 3.279286 2.123991 3.786923 3.514176 13 H 3.408305 3.291915 2.143573 2.696025 3.842414 14 C 2.875800 1.492788 2.496592 3.078567 2.498582 15 H 3.928001 2.114202 3.226612 4.174285 2.972967 16 H 2.928707 2.148731 3.277143 3.246762 3.392458 17 C 1.488615 2.785549 3.878262 2.332374 3.743410 18 O 2.357896 3.645294 3.889286 2.360295 4.549123 19 C 2.325008 3.702490 2.964470 1.487935 4.231614 20 O 2.505358 3.283170 4.930200 3.539704 4.416845 21 O 3.533252 4.767812 3.536733 2.503658 5.239651 22 H 2.234041 3.655946 2.310462 1.093212 3.395454 23 H 1.094075 2.543045 3.560526 2.215577 2.635871 6 7 8 9 10 6 H 0.000000 7 C 2.182453 0.000000 8 H 2.524500 1.099368 0.000000 9 H 4.317737 2.163209 2.506397 0.000000 10 H 2.549432 3.413350 4.334430 4.882687 0.000000 11 C 3.998775 2.502114 3.478056 2.183920 3.496562 12 H 4.544844 3.025736 3.866412 2.576444 4.212957 13 H 4.939053 3.390951 4.305430 2.472615 4.146998 14 C 3.478323 2.886578 3.981844 3.482169 2.188032 15 H 3.810694 3.461108 4.492197 4.176974 2.565952 16 H 4.312193 3.830458 4.926614 4.152129 2.453234 17 C 4.410727 4.204942 5.098994 4.606242 2.831108 18 O 5.396350 4.639380 5.529227 4.360538 3.943495 19 C 5.154085 3.903037 4.662181 3.173076 4.341074 20 O 4.938537 5.139916 6.062109 5.739432 2.905309 21 O 6.210049 4.692237 5.364450 3.403176 5.465014 22 H 4.091998 2.692508 3.005042 2.343897 4.478519 23 H 2.887610 3.172782 3.727370 4.305552 2.731063 11 12 13 14 15 11 C 0.000000 12 H 1.125923 0.000000 13 H 1.124704 1.788637 0.000000 14 C 1.515133 2.162586 2.174881 0.000000 15 H 2.163204 2.251648 2.906535 1.125749 0.000000 16 H 2.172746 2.881441 2.284430 1.124150 1.807720 17 C 3.611399 4.687898 3.488470 3.000875 4.004277 18 O 3.460773 4.488103 2.904597 3.316413 4.341636 19 C 2.897473 3.918057 2.293354 3.344982 4.426502 20 O 4.483977 5.475908 4.394856 3.546621 4.347359 21 O 3.400918 4.217604 2.508162 4.163775 5.150788 22 H 3.312293 4.254326 3.354136 3.935408 4.967313 23 H 4.069524 5.106001 4.417223 3.620443 4.556230 16 17 18 19 20 16 H 0.000000 17 C 2.480554 0.000000 18 O 2.649041 1.415206 0.000000 19 C 3.087439 2.285156 1.410258 0.000000 20 O 2.833974 1.220303 2.241576 3.412194 0.000000 21 O 3.878404 3.411707 2.233202 1.220355 4.443605 22 H 4.261304 3.348913 3.330163 2.233059 4.542476 23 H 3.796961 2.265058 3.343627 3.334704 2.969472 21 22 23 21 O 0.000000 22 H 2.908994 0.000000 23 H 4.515966 2.673848 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.313725 0.723702 -1.086226 2 6 0 -1.252316 1.358113 0.336519 3 6 0 -1.540386 -1.304743 -0.053196 4 6 0 0.265511 -0.679406 -1.070404 5 6 0 -2.262046 0.933465 -0.527622 6 1 0 -2.822145 1.651896 -1.142841 7 6 0 -2.395080 -0.450732 -0.743250 8 1 0 -3.055849 -0.830927 -1.535364 9 1 0 -1.510104 -2.376195 -0.308644 10 1 0 -0.970257 2.419679 0.432158 11 6 0 -1.035623 -0.968766 1.292455 12 1 0 -1.745367 -1.388320 2.059228 13 1 0 -0.055325 -1.486544 1.481878 14 6 0 -0.888336 0.522152 1.518510 15 1 0 -1.565899 0.835780 2.361040 16 1 0 0.162925 0.759318 1.838378 17 6 0 1.464470 1.140121 -0.238667 18 8 0 2.120068 -0.021928 0.233180 19 6 0 1.413471 -1.144455 -0.245863 20 8 0 1.913048 2.208310 0.144596 21 8 0 1.870165 -2.234266 0.059108 22 1 0 -0.110529 -1.325655 -1.867943 23 1 0 -0.054050 1.347318 -1.906497 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2284915 0.8716319 0.6662181 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.0816483943 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Y3 Computational\Diels_Alder\exo_new_tsberny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999337 -0.031621 -0.004401 0.017510 Ang= -4.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.471393625623E-01 A.U. after 15 cycles NFock= 14 Conv=0.83D-08 -V/T= 0.9990 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 -0.001966156 0.000705935 0.000800887 2 6 0.003912107 0.005640229 -0.003835163 3 6 -0.000007361 0.008419898 -0.006627011 4 6 -0.010731040 -0.003543737 -0.005899895 5 6 -0.004845643 -0.001781359 0.007158743 6 1 -0.000681464 0.000074719 0.000380933 7 6 0.004075988 -0.004700271 0.003259055 8 1 0.000096341 -0.000690216 0.000212462 9 1 -0.001260965 0.000992810 -0.000642141 10 1 -0.001657753 0.000287264 -0.003173988 11 6 0.005843970 -0.000427978 0.007674912 12 1 0.000546963 0.001258933 -0.001174283 13 1 0.001094187 0.001113408 0.001285709 14 6 0.000940514 -0.005283656 -0.001936496 15 1 0.000394438 -0.000687118 0.000475327 16 1 0.000350728 -0.000115922 0.000473414 17 6 0.000889594 0.003925317 0.002527333 18 8 0.002716405 -0.001603741 -0.002673572 19 6 -0.000564470 -0.002929246 0.001227022 20 8 -0.002476637 0.000729597 -0.000211630 21 8 0.000058098 0.000409044 0.000318707 22 1 -0.001750502 -0.001089170 -0.001552646 23 1 0.005022656 -0.000704743 0.001932321 ------------------------------------------------------------------- Cartesian Forces: Max 0.010731040 RMS 0.003221268 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009710780 RMS 0.001931865 Search for a saddle point. Step number 13 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07354 -0.00299 0.00402 0.00846 0.00979 Eigenvalues --- 0.01085 0.01303 0.01570 0.01839 0.01929 Eigenvalues --- 0.02209 0.02298 0.02847 0.02926 0.03097 Eigenvalues --- 0.03434 0.03513 0.03607 0.03754 0.03999 Eigenvalues --- 0.04147 0.04189 0.04323 0.04596 0.05892 Eigenvalues --- 0.06238 0.06387 0.06631 0.07307 0.08156 Eigenvalues --- 0.09168 0.09404 0.09770 0.10217 0.11147 Eigenvalues --- 0.12153 0.12430 0.14886 0.16816 0.20177 Eigenvalues --- 0.23012 0.25698 0.28076 0.29229 0.32186 Eigenvalues --- 0.33777 0.39451 0.39747 0.39943 0.40056 Eigenvalues --- 0.40376 0.40517 0.40903 0.41051 0.41529 Eigenvalues --- 0.43464 0.44233 0.46372 0.56373 0.79982 Eigenvalues --- 0.83015 0.94421 0.96131 Eigenvectors required to have negative eigenvalues: R1 R8 R15 D17 D23 1 0.58610 0.56575 0.20432 0.15287 -0.13102 D29 D54 D53 D24 D34 1 0.11978 -0.11665 -0.10862 -0.10214 -0.10181 RFO step: Lambda0=4.029524950D-04 Lambda=-5.38727359D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.828 Iteration 1 RMS(Cart)= 0.09436465 RMS(Int)= 0.00342147 Iteration 2 RMS(Cart)= 0.00423197 RMS(Int)= 0.00113568 Iteration 3 RMS(Cart)= 0.00000734 RMS(Int)= 0.00113567 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00113567 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.17418 0.00047 0.00000 -0.13592 -0.13569 4.03850 R2 2.65322 -0.00046 0.00000 0.00087 0.00056 2.65378 R3 2.81307 -0.00151 0.00000 -0.00168 -0.00164 2.81143 R4 2.06750 -0.00173 0.00000 0.00117 0.00117 2.06867 R5 2.63657 -0.00797 0.00000 -0.00399 -0.00528 2.63129 R6 2.08353 -0.00043 0.00000 0.00015 0.00015 2.08367 R7 2.82096 0.00005 0.00000 -0.00069 0.00026 2.82122 R8 4.09117 0.00918 0.00000 0.13521 0.13493 4.22610 R9 2.62938 -0.00324 0.00000 0.00997 0.00947 2.63885 R10 2.08229 0.00142 0.00000 -0.00329 -0.00329 2.07900 R11 2.78915 0.00971 0.00000 0.05703 0.05769 2.84684 R12 2.81179 0.00136 0.00000 0.00076 0.00073 2.81252 R13 2.06587 0.00107 0.00000 0.00237 0.00237 2.06824 R14 2.07728 -0.00054 0.00000 0.00069 0.00069 2.07797 R15 2.65921 -0.00436 0.00000 -0.08769 -0.08954 2.56967 R16 2.07750 -0.00060 0.00000 0.00134 0.00134 2.07885 R17 2.12769 0.00088 0.00000 0.00037 0.00037 2.12805 R18 2.12538 0.00016 0.00000 -0.00366 -0.00366 2.12172 R19 2.86319 0.00421 0.00000 0.01523 0.01731 2.88050 R20 2.12736 0.00035 0.00000 -0.00088 -0.00088 2.12648 R21 2.12434 0.00029 0.00000 -0.00058 -0.00058 2.12375 R22 2.67435 -0.00366 0.00000 -0.01050 -0.01050 2.66385 R23 2.30604 -0.00165 0.00000 0.00074 0.00074 2.30678 R24 2.66500 -0.00054 0.00000 0.00513 0.00509 2.67010 R25 2.30614 0.00041 0.00000 0.00056 0.00056 2.30670 A1 1.82907 0.00310 0.00000 0.05263 0.04926 1.87833 A2 1.67196 0.00034 0.00000 -0.06361 -0.06180 1.61016 A3 1.65176 -0.00325 0.00000 0.03745 0.03925 1.69101 A4 1.87516 -0.00053 0.00000 0.00196 0.00152 1.87668 A5 2.17308 0.00058 0.00000 -0.02990 -0.02957 2.14351 A6 2.12619 0.00004 0.00000 0.01239 0.01220 2.13840 A7 1.59754 -0.00350 0.00000 -0.05193 -0.05135 1.54620 A8 1.72241 -0.00101 0.00000 -0.00949 -0.00904 1.71336 A9 1.74802 0.00449 0.00000 0.07549 0.07321 1.82123 A10 2.13165 -0.00047 0.00000 -0.00640 -0.00778 2.12388 A11 2.09028 0.00066 0.00000 0.00678 0.00741 2.09769 A12 1.99119 -0.00008 0.00000 -0.00437 -0.00354 1.98765 A13 1.67306 -0.00387 0.00000 -0.03328 -0.03239 1.64067 A14 1.72037 -0.00008 0.00000 0.00138 0.00148 1.72185 A15 1.64822 0.00464 0.00000 0.03328 0.03069 1.67891 A16 2.09292 0.00132 0.00000 -0.00534 -0.00660 2.08633 A17 2.12059 -0.00280 0.00000 -0.03454 -0.03418 2.08641 A18 2.00789 0.00128 0.00000 0.03985 0.04091 2.04879 A19 1.89927 -0.00346 0.00000 -0.07757 -0.07925 1.82002 A20 1.86721 -0.00042 0.00000 -0.00137 -0.00127 1.86594 A21 2.20726 -0.00002 0.00000 -0.00884 -0.00634 2.20092 A22 1.86807 0.00121 0.00000 0.06398 0.06489 1.93296 A23 1.45564 0.00223 0.00000 0.04553 0.04560 1.50124 A24 2.07704 0.00053 0.00000 -0.00561 -0.00837 2.06867 A25 2.11352 -0.00101 0.00000 -0.00969 -0.00937 2.10415 A26 2.05185 0.00257 0.00000 0.00043 -0.00014 2.05171 A27 2.10477 -0.00150 0.00000 0.00976 0.00986 2.11463 A28 2.05972 0.00187 0.00000 0.03057 0.03103 2.09075 A29 2.11096 -0.00071 0.00000 -0.02330 -0.02354 2.08742 A30 2.10297 -0.00123 0.00000 -0.00635 -0.00671 2.09626 A31 1.89704 0.00000 0.00000 -0.00689 -0.00675 1.89030 A32 1.92499 0.00122 0.00000 -0.00041 0.00038 1.92538 A33 1.97498 -0.00253 0.00000 -0.01526 -0.01690 1.95808 A34 1.83712 -0.00059 0.00000 0.00381 0.00354 1.84066 A35 1.90323 0.00154 0.00000 -0.00325 -0.00300 1.90023 A36 1.92107 0.00051 0.00000 0.02290 0.02341 1.94448 A37 1.99239 -0.00031 0.00000 -0.00335 -0.00472 1.98767 A38 1.86485 -0.00075 0.00000 0.00566 0.00624 1.87109 A39 1.91258 0.00103 0.00000 0.00092 0.00115 1.91373 A40 1.90424 0.00065 0.00000 0.00780 0.00795 1.91219 A41 1.91874 -0.00024 0.00000 -0.00188 -0.00125 1.91749 A42 1.86619 -0.00040 0.00000 -0.00936 -0.00955 1.85664 A43 1.89467 0.00149 0.00000 0.00078 0.00067 1.89535 A44 2.35724 -0.00002 0.00000 -0.00226 -0.00222 2.35502 A45 2.03058 -0.00144 0.00000 0.00192 0.00192 2.03250 A46 1.88412 0.00019 0.00000 0.00314 0.00292 1.88704 A47 1.90288 -0.00070 0.00000 -0.00296 -0.00312 1.89977 A48 2.35508 0.00023 0.00000 0.00080 0.00085 2.35594 A49 2.02465 0.00049 0.00000 0.00236 0.00246 2.02711 D1 -1.22359 0.00057 0.00000 -0.11856 -0.12123 -1.34482 D2 2.91555 0.00188 0.00000 -0.10046 -0.10342 2.81212 D3 0.88157 0.00107 0.00000 -0.11290 -0.11703 0.76454 D4 -3.13958 0.00039 0.00000 -0.11113 -0.11098 3.03263 D5 0.99956 0.00170 0.00000 -0.09302 -0.09318 0.90638 D6 -1.03441 0.00089 0.00000 -0.10546 -0.10679 -1.14120 D7 1.00241 0.00085 0.00000 -0.11993 -0.11899 0.88342 D8 -1.14163 0.00217 0.00000 -0.10183 -0.10119 -1.24282 D9 3.10758 0.00136 0.00000 -0.11427 -0.11480 2.99278 D10 0.21810 -0.00103 0.00000 0.11686 0.11672 0.33482 D11 -1.79459 -0.00050 0.00000 0.08153 0.08120 -1.71339 D12 1.89000 -0.00080 0.00000 0.11258 0.11262 2.00262 D13 1.98258 0.00032 0.00000 0.06716 0.06715 2.04972 D14 -0.03012 0.00085 0.00000 0.03183 0.03162 0.00150 D15 -2.62871 0.00054 0.00000 0.06288 0.06304 -2.56567 D16 -1.63976 0.00047 0.00000 0.04049 0.04138 -1.59837 D17 2.63073 0.00100 0.00000 0.00516 0.00586 2.63659 D18 0.03215 0.00069 0.00000 0.03621 0.03728 0.06942 D19 1.91400 0.00253 0.00000 -0.00589 -0.00820 1.90580 D20 -1.18480 0.00160 0.00000 -0.01983 -0.02194 -1.20675 D21 0.03748 -0.00079 0.00000 -0.03952 -0.03892 -0.00144 D22 -3.06132 -0.00173 0.00000 -0.05346 -0.05266 -3.11399 D23 -2.63905 -0.00112 0.00000 0.00031 0.00071 -2.63835 D24 0.54533 -0.00206 0.00000 -0.01362 -0.01304 0.53230 D25 -1.77627 0.00219 0.00000 0.03095 0.02923 -1.74704 D26 1.19340 0.00247 0.00000 0.03522 0.03256 1.22596 D27 -0.00899 -0.00134 0.00000 -0.01486 -0.01483 -0.02382 D28 2.96068 -0.00106 0.00000 -0.01059 -0.01150 2.94918 D29 2.71588 -0.00105 0.00000 -0.02711 -0.02650 2.68938 D30 -0.59763 -0.00077 0.00000 -0.02285 -0.02317 -0.62081 D31 -1.13155 0.00087 0.00000 -0.01363 -0.01374 -1.14529 D32 3.04495 0.00077 0.00000 -0.02533 -0.02520 3.01974 D33 1.02901 0.00113 0.00000 -0.01784 -0.01791 1.01110 D34 0.57337 -0.00040 0.00000 -0.02779 -0.02814 0.54523 D35 -1.53332 -0.00050 0.00000 -0.03949 -0.03961 -1.57292 D36 2.73394 -0.00014 0.00000 -0.03200 -0.03231 2.70162 D37 -2.95311 -0.00024 0.00000 -0.03984 -0.04019 -2.99329 D38 1.22339 -0.00034 0.00000 -0.05154 -0.05165 1.17174 D39 -0.79254 0.00002 0.00000 -0.04405 -0.04436 -0.83689 D40 0.83668 -0.00026 0.00000 -0.10916 -0.10585 0.73083 D41 2.84882 -0.00185 0.00000 -0.11616 -0.11661 2.73221 D42 -1.36851 -0.00062 0.00000 -0.10684 -0.10471 -1.47322 D43 2.95722 0.00016 0.00000 -0.12236 -0.11977 2.83745 D44 -1.31382 -0.00143 0.00000 -0.12935 -0.13054 -1.44436 D45 0.75203 -0.00020 0.00000 -0.12004 -0.11864 0.63340 D46 -1.29838 0.00241 0.00000 -0.07448 -0.07070 -1.36909 D47 0.71376 0.00082 0.00000 -0.08147 -0.08147 0.63229 D48 2.77961 0.00205 0.00000 -0.07216 -0.06956 2.71005 D49 -1.17458 -0.00127 0.00000 0.00158 0.00361 -1.17096 D50 1.81976 -0.00190 0.00000 0.00820 0.00922 1.82898 D51 -2.97938 0.00089 0.00000 0.02175 0.02293 -2.95645 D52 0.01496 0.00025 0.00000 0.02837 0.02854 0.04350 D53 0.55092 0.00123 0.00000 0.01311 0.01365 0.56457 D54 -2.73793 0.00059 0.00000 0.01973 0.01926 -2.71867 D55 -2.95858 -0.00195 0.00000 -0.09055 -0.09139 -3.04996 D56 -0.95285 -0.00200 0.00000 -0.09009 -0.09075 -1.04360 D57 1.20763 -0.00225 0.00000 -0.07155 -0.07221 1.13541 D58 1.58538 0.00020 0.00000 -0.06585 -0.06567 1.51971 D59 -2.69208 0.00016 0.00000 -0.06540 -0.06504 -2.75711 D60 -0.53160 -0.00009 0.00000 -0.04685 -0.04650 -0.57810 D61 -1.18517 0.00047 0.00000 -0.06562 -0.06530 -1.25048 D62 0.82055 0.00042 0.00000 -0.06516 -0.06466 0.75589 D63 2.98103 0.00017 0.00000 -0.04662 -0.04613 2.93490 D64 0.01317 -0.00058 0.00000 -0.01396 -0.01426 -0.00109 D65 -3.08939 -0.00125 0.00000 -0.02089 -0.02186 -3.11125 D66 -2.02030 0.00303 0.00000 0.04483 0.04685 -1.97345 D67 1.16033 0.00237 0.00000 0.03790 0.03925 1.19957 D68 2.65964 -0.00047 0.00000 -0.04359 -0.04235 2.61730 D69 -0.44292 -0.00114 0.00000 -0.05053 -0.04995 -0.49286 D70 0.03236 -0.00111 0.00000 0.01815 0.01803 0.05039 D71 -2.96268 -0.00052 0.00000 0.01307 0.01385 -2.94883 D72 3.00294 -0.00078 0.00000 0.02038 0.01938 3.02232 D73 0.00790 -0.00019 0.00000 0.01531 0.01521 0.02310 D74 -0.02076 0.00092 0.00000 0.06285 0.06255 0.04179 D75 2.06385 0.00023 0.00000 0.07342 0.07309 2.13694 D76 -2.17801 -0.00002 0.00000 0.06558 0.06545 -2.11257 D77 -2.13425 0.00151 0.00000 0.08401 0.08401 -2.05024 D78 -0.04964 0.00081 0.00000 0.09457 0.09455 0.04491 D79 1.99168 0.00057 0.00000 0.08673 0.08691 2.07859 D80 2.14187 0.00107 0.00000 0.06864 0.06836 2.21023 D81 -2.05670 0.00037 0.00000 0.07921 0.07890 -1.97781 D82 -0.01538 0.00013 0.00000 0.07136 0.07125 0.05587 D83 -0.02898 0.00042 0.00000 0.03054 0.02973 0.00075 D84 3.07889 0.00118 0.00000 0.04141 0.04049 3.11937 D85 0.01040 0.00007 0.00000 -0.01092 -0.01022 0.00018 D86 3.12125 0.00059 0.00000 -0.00547 -0.00424 3.11701 Item Value Threshold Converged? Maximum Force 0.009711 0.000450 NO RMS Force 0.001932 0.000300 NO Maximum Displacement 0.412532 0.001800 NO RMS Displacement 0.094109 0.001200 NO Predicted change in Energy=-3.261229D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.256283 -0.916052 -0.438677 2 6 0 0.843852 -0.537518 -0.323545 3 6 0 -0.395408 1.830228 0.050669 4 6 0 -1.919023 0.194241 0.109179 5 6 0 0.715375 0.314572 -1.417285 6 1 0 0.987097 -0.026563 -2.426712 7 6 0 0.062323 1.491603 -1.224401 8 1 0 -0.223509 2.111849 -2.086823 9 1 0 -1.070764 2.689911 0.173910 10 1 0 1.196663 -1.576040 -0.436662 11 6 0 0.376911 1.376483 1.261919 12 1 0 1.171494 2.143380 1.482478 13 1 0 -0.287941 1.365609 2.166607 14 6 0 1.044219 0.023217 1.045490 15 1 0 2.153712 0.120238 1.206348 16 1 0 0.675871 -0.711187 1.812295 17 6 0 -1.185330 -1.961490 0.617456 18 8 0 -1.803295 -1.465391 1.783264 19 6 0 -2.262453 -0.156487 1.514224 20 8 0 -0.708807 -3.083006 0.689771 21 8 0 -2.849640 0.405370 2.425003 22 1 0 -2.571837 0.886877 -0.431141 23 1 0 -1.287664 -1.158609 -1.505698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.137080 0.000000 3 C 2.919353 2.698523 0.000000 4 C 1.404322 2.890709 2.236354 0.000000 5 C 2.521814 1.392418 2.384521 3.047067 0.000000 6 H 3.126696 2.169079 3.390636 3.863292 1.099613 7 C 2.855327 2.353649 1.396420 2.717961 1.359810 8 H 3.598777 3.356718 2.162806 3.372597 2.135413 9 H 3.662329 3.785435 1.100158 2.636684 3.371117 10 H 2.540184 1.102632 3.791417 3.624822 2.183500 11 C 3.288626 2.528860 1.506482 2.828041 2.901783 12 H 4.352592 3.249043 2.145536 3.903382 3.458497 13 H 3.595993 3.332223 2.169012 2.874986 3.867247 14 C 2.894354 1.492926 2.515449 3.112351 2.501656 15 H 3.925312 2.118715 3.279889 4.218581 2.998338 16 H 2.973560 2.149463 3.272576 3.233246 3.388794 17 C 1.487747 2.651558 3.914378 2.333201 3.596290 18 O 2.353299 3.508131 3.980596 2.360156 4.444714 19 C 2.324465 3.629285 3.094332 1.488323 4.205128 20 O 2.503759 3.149138 4.964528 3.541476 4.243997 21 O 3.533497 4.699515 3.700127 2.504729 5.242208 22 H 2.231880 3.702351 2.420515 1.094466 3.479335 23 H 1.094694 2.515273 3.485907 2.199237 2.488020 6 7 8 9 10 6 H 0.000000 7 C 2.146063 0.000000 8 H 2.480705 1.100080 0.000000 9 H 4.286870 2.162198 2.482521 0.000000 10 H 2.530829 3.364178 4.282574 4.869534 0.000000 11 C 3.993352 2.508786 3.480709 2.237100 3.503507 12 H 4.474865 2.997043 3.832353 2.653068 4.185428 13 H 4.966130 3.411377 4.318876 2.517425 4.199328 14 C 3.473028 2.876227 3.972518 3.513412 2.185780 15 H 3.818595 3.487563 4.523568 4.250458 2.548094 16 H 4.305200 3.801348 4.897094 4.159628 2.465157 17 C 4.210741 4.107667 4.983003 4.673906 2.633178 18 O 5.251706 4.611984 5.501813 4.515879 3.733640 19 C 5.109543 3.952322 4.719129 3.364305 4.217413 20 O 4.682990 5.018540 5.910288 5.807210 2.677800 21 O 6.200504 4.793493 5.492286 3.667553 5.337385 22 H 4.181230 2.816692 3.123537 2.422858 4.501953 23 H 2.702653 2.987510 3.487983 4.204668 2.736598 11 12 13 14 15 11 C 0.000000 12 H 1.126118 0.000000 13 H 1.122767 1.789668 0.000000 14 C 1.524293 2.168467 2.198538 0.000000 15 H 2.176755 2.265855 2.904258 1.125284 0.000000 16 H 2.179600 2.915986 2.316798 1.123841 1.800682 17 C 3.741389 4.811740 3.778196 3.015487 3.978642 18 O 3.619578 4.686478 3.233855 3.296756 4.301740 19 C 3.062662 4.133085 2.577029 3.344561 4.435525 20 O 4.625275 5.610617 4.706203 3.584446 4.326851 21 O 3.564611 4.480910 2.747932 4.148642 5.157514 22 H 3.435298 4.387854 3.491942 4.000275 5.059636 23 H 4.105752 5.087218 4.566941 3.652801 4.564397 16 17 18 19 20 16 H 0.000000 17 C 2.540662 0.000000 18 O 2.591511 1.409647 0.000000 19 C 3.005044 2.285262 1.412954 0.000000 20 O 2.966971 1.220696 2.238372 3.414389 0.000000 21 O 3.748511 3.411624 2.237501 1.220651 4.445555 22 H 4.258452 3.336937 3.320755 2.229074 4.526288 23 H 3.881332 2.272196 3.343242 3.327821 2.976317 21 22 23 21 O 0.000000 22 H 2.909739 0.000000 23 H 4.509569 2.643442 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.297562 0.708063 -1.058119 2 6 0 -1.142865 1.309003 0.401728 3 6 0 -1.634926 -1.285159 -0.155248 4 6 0 0.308514 -0.695814 -1.091727 5 6 0 -2.146430 1.015464 -0.517794 6 1 0 -2.625378 1.817604 -1.097733 7 6 0 -2.365113 -0.293607 -0.813761 8 1 0 -3.013510 -0.567343 -1.659235 9 1 0 -1.683748 -2.323750 -0.514823 10 1 0 -0.785303 2.340057 0.559452 11 6 0 -1.201585 -1.065146 1.270690 12 1 0 -2.033148 -1.405372 1.949578 13 1 0 -0.325567 -1.722538 1.517741 14 6 0 -0.896877 0.400047 1.560226 15 1 0 -1.543788 0.758964 2.408135 16 1 0 0.167069 0.507766 1.905817 17 6 0 1.433686 1.144602 -0.202521 18 8 0 2.108938 -0.000393 0.266655 19 6 0 1.454474 -1.140023 -0.252346 20 8 0 1.862475 2.222571 0.177245 21 8 0 1.939543 -2.220311 0.043756 22 1 0 0.004599 -1.323096 -1.935532 23 1 0 -0.087515 1.318186 -1.881417 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2193213 0.8684954 0.6685072 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.6426071549 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Y3 Computational\Diels_Alder\exo_new_tsberny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999761 -0.018929 0.009517 0.005352 Ang= -2.50 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.435757212372E-01 A.U. after 16 cycles NFock= 15 Conv=0.27D-08 -V/T= 0.9991 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 -0.002245170 -0.005813290 0.000288788 2 6 0.005761757 -0.007115323 0.005931401 3 6 0.005378910 -0.006888979 0.010692739 4 6 -0.005354579 0.006860455 -0.000726689 5 6 0.021268230 -0.031084676 -0.008303888 6 1 0.000171346 -0.001137505 -0.001271729 7 6 -0.020699773 0.043780887 0.006157607 8 1 -0.000980773 0.001657777 -0.000954781 9 1 -0.000016270 -0.000881318 0.002486545 10 1 0.000397384 -0.000855209 -0.002922821 11 6 -0.005232288 0.003227090 -0.011904891 12 1 -0.000789570 0.000590947 -0.001993285 13 1 -0.001176804 -0.002369470 -0.001443481 14 6 -0.004786639 0.001011744 0.000442921 15 1 -0.000046291 0.000606521 -0.000133977 16 1 -0.000802960 -0.000202988 0.000228938 17 6 -0.001778139 0.000799328 0.002469108 18 8 0.000525480 -0.000203763 0.000450590 19 6 0.003501392 0.001546540 0.000000678 20 8 -0.001249858 0.000000464 0.000051566 21 8 0.001641170 -0.000975840 -0.000720736 22 1 0.002709597 0.000865560 -0.000197983 23 1 0.003803851 -0.003418953 0.001373380 ------------------------------------------------------------------- Cartesian Forces: Max 0.043780887 RMS 0.008169723 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.041605566 RMS 0.004130013 Search for a saddle point. Step number 14 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07218 -0.01246 0.00452 0.00848 0.00980 Eigenvalues --- 0.01104 0.01319 0.01569 0.01839 0.01977 Eigenvalues --- 0.02215 0.02293 0.02903 0.02949 0.03131 Eigenvalues --- 0.03432 0.03515 0.03640 0.03759 0.03991 Eigenvalues --- 0.04152 0.04193 0.04398 0.04633 0.05921 Eigenvalues --- 0.06374 0.06614 0.07042 0.07369 0.08192 Eigenvalues --- 0.09286 0.09351 0.09741 0.10241 0.11217 Eigenvalues --- 0.12100 0.13030 0.14886 0.16830 0.20196 Eigenvalues --- 0.23345 0.27983 0.28194 0.29368 0.32233 Eigenvalues --- 0.34344 0.39458 0.39741 0.39945 0.40056 Eigenvalues --- 0.40380 0.40530 0.40944 0.41065 0.41614 Eigenvalues --- 0.43585 0.44255 0.46467 0.56544 0.79644 Eigenvalues --- 0.82916 0.94429 0.96118 Eigenvectors required to have negative eigenvalues: R8 R1 R15 D17 D23 1 -0.58533 -0.56650 -0.19025 -0.15073 0.13306 D29 D54 D53 D34 D24 1 -0.11703 0.11448 0.10854 0.10675 0.10547 RFO step: Lambda0=7.668670095D-04 Lambda=-1.48156262D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.845 Iteration 1 RMS(Cart)= 0.09373037 RMS(Int)= 0.00302546 Iteration 2 RMS(Cart)= 0.00414193 RMS(Int)= 0.00067333 Iteration 3 RMS(Cart)= 0.00000727 RMS(Int)= 0.00067331 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00067331 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.03850 0.00299 0.00000 -0.10829 -0.10855 3.92995 R2 2.65378 0.00909 0.00000 0.00945 0.00880 2.66259 R3 2.81143 0.00128 0.00000 0.00197 0.00177 2.81320 R4 2.06867 -0.00069 0.00000 -0.00355 -0.00355 2.06512 R5 2.63129 0.00539 0.00000 0.01896 0.01906 2.65035 R6 2.08367 0.00123 0.00000 0.00271 0.00271 2.08638 R7 2.82122 -0.00065 0.00000 0.00582 0.00563 2.82685 R8 4.22610 -0.00280 0.00000 -0.14818 -0.14728 4.07881 R9 2.63885 -0.00246 0.00000 0.00972 0.01044 2.64929 R10 2.07900 -0.00040 0.00000 0.00251 0.00251 2.08150 R11 2.84684 -0.01448 0.00000 -0.05580 -0.05680 2.79003 R12 2.81252 -0.00048 0.00000 -0.00494 -0.00528 2.80724 R13 2.06824 -0.00097 0.00000 -0.00508 -0.00508 2.06316 R14 2.07797 0.00156 0.00000 -0.00271 -0.00271 2.07526 R15 2.56967 0.04161 0.00000 0.15113 0.15200 2.72167 R16 2.07885 0.00194 0.00000 -0.00358 -0.00358 2.07527 R17 2.12805 -0.00055 0.00000 0.00193 0.00193 2.12998 R18 2.12172 -0.00044 0.00000 0.00073 0.00073 2.12246 R19 2.88050 0.00141 0.00000 -0.01071 -0.01230 2.86820 R20 2.12648 -0.00001 0.00000 -0.00110 -0.00110 2.12538 R21 2.12375 0.00055 0.00000 0.00116 0.00116 2.12491 R22 2.66385 -0.00216 0.00000 -0.02112 -0.02032 2.64353 R23 2.30678 -0.00049 0.00000 0.00084 0.00084 2.30762 R24 2.67010 -0.00112 0.00000 0.00980 0.01051 2.68060 R25 2.30670 -0.00178 0.00000 -0.00215 -0.00215 2.30454 A1 1.87833 -0.00131 0.00000 -0.04438 -0.04469 1.83365 A2 1.61016 0.00030 0.00000 -0.03883 -0.03930 1.57086 A3 1.69101 -0.00011 0.00000 0.08204 0.08264 1.77365 A4 1.87668 -0.00121 0.00000 0.00360 0.00256 1.87924 A5 2.14351 0.00256 0.00000 0.00988 0.00946 2.15296 A6 2.13840 -0.00094 0.00000 -0.02088 -0.01962 2.11878 A7 1.54620 0.00473 0.00000 0.01701 0.01593 1.56212 A8 1.71336 0.00117 0.00000 0.01119 0.01209 1.72545 A9 1.82123 -0.00707 0.00000 -0.02058 -0.02012 1.80110 A10 2.12388 -0.00045 0.00000 -0.01320 -0.01257 2.11130 A11 2.09769 -0.00255 0.00000 -0.01142 -0.01129 2.08640 A12 1.98765 0.00327 0.00000 0.02020 0.01940 2.00705 A13 1.64067 0.00482 0.00000 0.02422 0.02361 1.66428 A14 1.72185 0.00076 0.00000 -0.00625 -0.00579 1.71607 A15 1.67891 -0.00583 0.00000 -0.02077 -0.02072 1.65819 A16 2.08633 -0.00227 0.00000 -0.01293 -0.01258 2.07375 A17 2.08641 0.00212 0.00000 0.00441 0.00461 2.09103 A18 2.04879 0.00023 0.00000 0.00938 0.00894 2.05773 A19 1.82002 0.00465 0.00000 0.05323 0.05220 1.87222 A20 1.86594 -0.00323 0.00000 -0.00933 -0.00893 1.85701 A21 2.20092 0.00270 0.00000 0.01950 0.01911 2.22003 A22 1.93296 -0.00294 0.00000 -0.05753 -0.05580 1.87716 A23 1.50124 -0.00247 0.00000 -0.00728 -0.00870 1.49254 A24 2.06867 0.00126 0.00000 -0.00435 -0.00456 2.06411 A25 2.10415 0.00161 0.00000 0.01423 0.01485 2.11900 A26 2.05171 -0.00460 0.00000 -0.01077 -0.01200 2.03971 A27 2.11463 0.00290 0.00000 -0.00430 -0.00366 2.11097 A28 2.09075 -0.00487 0.00000 -0.03929 -0.03999 2.05076 A29 2.08742 0.00151 0.00000 0.03201 0.03231 2.11973 A30 2.09626 0.00326 0.00000 0.00888 0.00924 2.10550 A31 1.89030 -0.00328 0.00000 -0.00709 -0.00606 1.88424 A32 1.92538 -0.00223 0.00000 -0.00650 -0.00627 1.91910 A33 1.95808 0.00691 0.00000 0.01613 0.01427 1.97235 A34 1.84066 0.00223 0.00000 0.01970 0.01938 1.86004 A35 1.90023 -0.00009 0.00000 -0.00861 -0.00784 1.89239 A36 1.94448 -0.00382 0.00000 -0.01344 -0.01302 1.93145 A37 1.98767 0.00286 0.00000 0.01314 0.01249 2.00016 A38 1.87109 -0.00063 0.00000 0.01059 0.01025 1.88134 A39 1.91373 -0.00094 0.00000 -0.00803 -0.00731 1.90642 A40 1.91219 -0.00061 0.00000 -0.00247 -0.00158 1.91060 A41 1.91749 -0.00152 0.00000 -0.00995 -0.01062 1.90687 A42 1.85664 0.00075 0.00000 -0.00389 -0.00398 1.85266 A43 1.89535 0.00132 0.00000 0.00070 -0.00028 1.89506 A44 2.35502 -0.00014 0.00000 -0.00137 -0.00100 2.35402 A45 2.03250 -0.00121 0.00000 0.00123 0.00159 2.03410 A46 1.88704 0.00003 0.00000 0.00157 0.00151 1.88856 A47 1.89977 0.00308 0.00000 0.00335 0.00221 1.90198 A48 2.35594 -0.00085 0.00000 0.00998 0.01053 2.36646 A49 2.02711 -0.00225 0.00000 -0.01305 -0.01251 2.01460 D1 -1.34482 0.00030 0.00000 -0.06040 -0.05802 -1.40283 D2 2.81212 -0.00004 0.00000 -0.05033 -0.04878 2.76334 D3 0.76454 -0.00189 0.00000 -0.07002 -0.06788 0.69666 D4 3.03263 0.00168 0.00000 -0.04386 -0.04289 2.98974 D5 0.90638 0.00134 0.00000 -0.03379 -0.03366 0.87273 D6 -1.14120 -0.00051 0.00000 -0.05348 -0.05275 -1.19395 D7 0.88342 0.00260 0.00000 -0.02640 -0.02530 0.85812 D8 -1.24282 0.00226 0.00000 -0.01633 -0.01607 -1.25889 D9 2.99278 0.00041 0.00000 -0.03601 -0.03516 2.95761 D10 0.33482 -0.00071 0.00000 0.08000 0.08104 0.41587 D11 -1.71339 0.00186 0.00000 0.12424 0.12423 -1.58916 D12 2.00262 0.00053 0.00000 0.11738 0.11763 2.12025 D13 2.04972 -0.00130 0.00000 0.02197 0.02285 2.07257 D14 0.00150 0.00127 0.00000 0.06621 0.06604 0.06754 D15 -2.56567 -0.00006 0.00000 0.05935 0.05943 -2.50624 D16 -1.59837 -0.00100 0.00000 0.00143 0.00238 -1.59599 D17 2.63659 0.00157 0.00000 0.04567 0.04557 2.68216 D18 0.06942 0.00023 0.00000 0.03881 0.03897 0.10839 D19 1.90580 -0.00247 0.00000 -0.13128 -0.13160 1.77420 D20 -1.20675 -0.00123 0.00000 -0.15682 -0.15707 -1.36382 D21 -0.00144 -0.00100 0.00000 -0.07127 -0.07138 -0.07282 D22 -3.11399 0.00024 0.00000 -0.09681 -0.09685 3.07235 D23 -2.63835 -0.00254 0.00000 -0.06169 -0.06153 -2.69988 D24 0.53230 -0.00131 0.00000 -0.08723 -0.08700 0.44529 D25 -1.74704 -0.00293 0.00000 -0.02052 -0.02056 -1.76760 D26 1.22596 -0.00325 0.00000 -0.02654 -0.02630 1.19966 D27 -0.02382 0.00135 0.00000 0.00229 0.00236 -0.02145 D28 2.94918 0.00103 0.00000 -0.00373 -0.00338 2.94581 D29 2.68938 0.00284 0.00000 -0.00511 -0.00501 2.68437 D30 -0.62081 0.00252 0.00000 -0.01114 -0.01075 -0.63155 D31 -1.14529 0.00028 0.00000 -0.04681 -0.04503 -1.19033 D32 3.01974 -0.00031 0.00000 -0.05949 -0.05856 2.96119 D33 1.01110 -0.00037 0.00000 -0.05653 -0.05562 0.95548 D34 0.54523 0.00077 0.00000 -0.04279 -0.04180 0.50342 D35 -1.57292 0.00018 0.00000 -0.05547 -0.05533 -1.62825 D36 2.70162 0.00012 0.00000 -0.05251 -0.05239 2.64923 D37 -2.99329 0.00141 0.00000 -0.05675 -0.05567 -3.04896 D38 1.17174 0.00082 0.00000 -0.06943 -0.06919 1.10255 D39 -0.83689 0.00076 0.00000 -0.06647 -0.06626 -0.90315 D40 0.73083 0.00513 0.00000 -0.04606 -0.04623 0.68460 D41 2.73221 0.00252 0.00000 -0.05461 -0.05607 2.67613 D42 -1.47322 0.00252 0.00000 -0.06969 -0.06990 -1.54312 D43 2.83745 0.00399 0.00000 -0.05511 -0.05498 2.78247 D44 -1.44436 0.00138 0.00000 -0.06366 -0.06483 -1.50919 D45 0.63340 0.00138 0.00000 -0.07874 -0.07866 0.55474 D46 -1.36909 0.00302 0.00000 -0.05158 -0.05158 -1.42067 D47 0.63229 0.00041 0.00000 -0.06013 -0.06142 0.57086 D48 2.71005 0.00040 0.00000 -0.07521 -0.07525 2.63480 D49 -1.17096 0.00316 0.00000 0.03133 0.03113 -1.13983 D50 1.82898 0.00260 0.00000 0.04492 0.04486 1.87384 D51 -2.95645 -0.00015 0.00000 0.02672 0.02654 -2.92991 D52 0.04350 -0.00070 0.00000 0.04031 0.04026 0.08377 D53 0.56457 -0.00043 0.00000 0.02214 0.02175 0.58633 D54 -2.71867 -0.00099 0.00000 0.03573 0.03548 -2.68319 D55 -3.04996 0.00207 0.00000 -0.08672 -0.08719 -3.13715 D56 -1.04360 0.00169 0.00000 -0.07068 -0.07085 -1.11445 D57 1.13541 0.00008 0.00000 -0.08129 -0.08218 1.05323 D58 1.51971 -0.00052 0.00000 -0.10357 -0.10333 1.41638 D59 -2.75711 -0.00090 0.00000 -0.08753 -0.08699 -2.84410 D60 -0.57810 -0.00251 0.00000 -0.09814 -0.09832 -0.67642 D61 -1.25048 -0.00025 0.00000 -0.10330 -0.10348 -1.35395 D62 0.75589 -0.00063 0.00000 -0.08726 -0.08713 0.66875 D63 2.93490 -0.00224 0.00000 -0.09787 -0.09847 2.83643 D64 -0.00109 -0.00114 0.00000 -0.04019 -0.04009 -0.04118 D65 -3.11125 -0.00036 0.00000 -0.05195 -0.05184 3.12010 D66 -1.97345 -0.00342 0.00000 -0.06953 -0.06941 -2.04286 D67 1.19957 -0.00264 0.00000 -0.08128 -0.08115 1.11842 D68 2.61730 0.00079 0.00000 -0.02451 -0.02481 2.59248 D69 -0.49286 0.00157 0.00000 -0.03626 -0.03656 -0.52942 D70 0.05039 0.00017 0.00000 0.03429 0.03396 0.08435 D71 -2.94883 0.00088 0.00000 0.01876 0.01841 -2.93042 D72 3.02232 -0.00029 0.00000 0.03011 0.03014 3.05247 D73 0.02310 0.00042 0.00000 0.01458 0.01460 0.03770 D74 0.04179 -0.00006 0.00000 0.08890 0.08970 0.13149 D75 2.13694 0.00061 0.00000 0.10945 0.11024 2.24718 D76 -2.11257 0.00027 0.00000 0.09756 0.09849 -2.01408 D77 -2.05024 -0.00024 0.00000 0.09336 0.09361 -1.95662 D78 0.04491 0.00042 0.00000 0.11391 0.11415 0.15906 D79 2.07859 0.00009 0.00000 0.10202 0.10240 2.18099 D80 2.21023 -0.00071 0.00000 0.08225 0.08217 2.29240 D81 -1.97781 -0.00005 0.00000 0.10280 0.10270 -1.87511 D82 0.05587 -0.00038 0.00000 0.09091 0.09096 0.14683 D83 0.00075 0.00028 0.00000 0.04552 0.04545 0.04620 D84 3.11937 -0.00069 0.00000 0.06566 0.06558 -3.09823 D85 0.00018 0.00052 0.00000 -0.00456 -0.00447 -0.00429 D86 3.11701 -0.00009 0.00000 0.00511 0.00504 3.12205 Item Value Threshold Converged? Maximum Force 0.041606 0.000450 NO RMS Force 0.004130 0.000300 NO Maximum Displacement 0.603045 0.001800 NO RMS Displacement 0.093651 0.001200 NO Predicted change in Energy=-9.723550D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.238483 -0.914319 -0.479995 2 6 0 0.802988 -0.566239 -0.289900 3 6 0 -0.443019 1.833154 0.038007 4 6 0 -1.857321 0.204356 0.112317 5 6 0 0.749507 0.283435 -1.404445 6 1 0 1.080696 -0.052059 -2.396288 7 6 0 0.041852 1.527192 -1.241340 8 1 0 -0.210235 2.146074 -2.112805 9 1 0 -1.153925 2.666890 0.150994 10 1 0 1.162338 -1.605867 -0.384801 11 6 0 0.312152 1.402636 1.231402 12 1 0 1.144255 2.143521 1.402087 13 1 0 -0.347648 1.447160 2.139235 14 6 0 0.923048 0.021441 1.080483 15 1 0 2.016219 0.064495 1.341406 16 1 0 0.450961 -0.676243 1.825312 17 6 0 -1.152564 -1.982906 0.552920 18 8 0 -1.625800 -1.469981 1.765297 19 6 0 -2.068300 -0.140934 1.541671 20 8 0 -0.774349 -3.143964 0.562077 21 8 0 -2.530522 0.428041 2.516262 22 1 0 -2.553526 0.900457 -0.359614 23 1 0 -1.322761 -1.155106 -1.542614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.079640 0.000000 3 C 2.906836 2.723443 0.000000 4 C 1.408980 2.798721 2.158415 0.000000 5 C 2.498265 1.402503 2.429900 3.017014 0.000000 6 H 3.129579 2.185949 3.435335 3.871794 1.098178 7 C 2.860049 2.422193 1.401942 2.681258 1.440247 8 H 3.617923 3.421439 2.185886 3.381469 2.211856 9 H 3.637355 3.804868 1.101485 2.561316 3.423931 10 H 2.500249 1.104067 3.818743 3.555611 2.186221 11 C 3.271335 2.536089 1.476422 2.719346 2.896822 12 H 4.309299 3.212800 2.115771 3.799122 3.390039 13 H 3.637380 3.358338 2.138515 2.816393 3.887888 14 C 2.825412 1.495905 2.497038 2.949788 2.504720 15 H 3.855990 2.128594 3.297705 4.066267 3.031862 16 H 2.867986 2.147125 3.207918 3.006322 3.382520 17 C 1.488681 2.557631 3.915469 2.339856 3.547597 18 O 2.345231 3.307507 3.910653 2.364180 4.331722 19 C 2.318157 3.432177 2.966407 1.485527 4.098747 20 O 2.504526 3.139828 5.015588 3.547725 4.235139 21 O 3.528292 4.469388 3.531821 2.506429 5.113848 22 H 2.244380 3.663639 2.341424 1.091778 3.518867 23 H 1.092814 2.536704 3.493137 2.207417 2.526418 6 7 8 9 10 6 H 0.000000 7 C 2.215205 0.000000 8 H 2.564889 1.098187 0.000000 9 H 4.344521 2.160414 2.507307 0.000000 10 H 2.543042 3.435871 4.352817 4.889642 0.000000 11 C 3.983332 2.490588 3.465445 2.216980 3.519378 12 H 4.387740 2.929652 3.766844 2.668479 4.153457 13 H 4.985859 3.403881 4.311288 2.467980 4.239315 14 C 3.481119 2.904248 3.999435 3.489436 2.202827 15 H 3.854756 3.564854 4.606695 4.270756 2.549315 16 H 4.313708 3.798270 4.889931 4.068850 2.500971 17 C 4.172942 4.119076 5.004253 4.667135 2.525916 18 O 5.162791 4.561138 5.488111 4.465685 3.523507 19 C 5.042975 3.870471 4.694466 3.264038 4.036626 20 O 4.664009 5.073282 5.954638 5.837730 2.648221 21 O 6.115925 4.684529 5.455606 3.535811 5.117632 22 H 4.273512 2.811802 3.180607 2.310820 4.482181 23 H 2.778862 3.024510 3.529961 4.183835 2.778387 11 12 13 14 15 11 C 0.000000 12 H 1.127138 0.000000 13 H 1.123156 1.803907 0.000000 14 C 1.517785 2.157681 2.183643 0.000000 15 H 2.169462 2.255295 2.852396 1.124703 0.000000 16 H 2.166503 2.934425 2.290233 1.124455 1.798024 17 C 3.750683 4.798319 3.863889 2.933239 3.854185 18 O 3.506085 4.567552 3.206745 3.031491 3.974746 19 C 2.854020 3.944456 2.416562 3.031043 4.094582 20 O 4.722293 5.687192 4.873184 3.629006 4.323057 21 O 3.268256 4.205740 2.438379 3.762171 4.710128 22 H 3.315966 4.280466 3.377725 3.864339 4.947209 23 H 4.112196 5.063436 4.612879 3.648090 4.577531 16 17 18 19 20 16 H 0.000000 17 C 2.428506 0.000000 18 O 2.224087 1.398894 0.000000 19 C 2.591078 2.282337 1.418513 0.000000 20 O 3.030972 1.221141 2.230455 3.413518 0.000000 21 O 3.253628 3.400903 2.232702 1.219511 4.434208 22 H 4.035695 3.333046 3.315856 2.221446 4.513571 23 H 3.836448 2.259531 3.336654 3.331245 2.947208 21 22 23 21 O 0.000000 22 H 2.914509 0.000000 23 H 4.521008 2.672006 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.332537 0.785614 -1.029239 2 6 0 -0.866686 1.352474 0.572458 3 6 0 -1.759156 -1.081479 -0.262117 4 6 0 0.151056 -0.606595 -1.147742 5 6 0 -1.984187 1.337945 -0.274889 6 1 0 -2.403116 2.266282 -0.685601 7 6 0 -2.418500 0.052293 -0.757363 8 1 0 -3.152380 -0.021363 -1.571002 9 1 0 -1.927208 -2.051518 -0.756133 10 1 0 -0.364314 2.300198 0.834005 11 6 0 -1.258442 -1.091091 1.126773 12 1 0 -2.124010 -1.334190 1.806579 13 1 0 -0.506958 -1.915483 1.257648 14 6 0 -0.671629 0.241536 1.555056 15 1 0 -1.134793 0.559283 2.529465 16 1 0 0.427162 0.114939 1.757620 17 6 0 1.547803 1.014017 -0.200304 18 8 0 2.022443 -0.224100 0.245439 19 6 0 1.202647 -1.239365 -0.310754 20 8 0 2.177084 1.999069 0.153058 21 8 0 1.515676 -2.382047 -0.021790 22 1 0 -0.213896 -1.152813 -2.019771 23 1 0 0.025216 1.499195 -1.797743 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2354478 0.9132843 0.6887387 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.5430469952 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Y3 Computational\Diels_Alder\exo_new_tsberny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997064 -0.040078 -0.018202 0.062661 Ang= -8.78 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.411091581894E-01 A.U. after 15 cycles NFock= 14 Conv=0.77D-08 -V/T= 0.9991 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 0.003563896 -0.009078348 -0.000896742 2 6 -0.001316087 0.007256044 -0.005516521 3 6 -0.005265724 -0.007142386 -0.015243316 4 6 -0.006098533 0.011723942 0.003787247 5 6 -0.021480880 0.043880887 0.006379718 6 1 -0.001502856 0.001328439 0.000825869 7 6 0.026273606 -0.038302696 -0.000434054 8 1 0.000729214 -0.002073061 0.000898472 9 1 0.001148036 0.001289649 0.002261085 10 1 0.002275230 0.000649657 -0.001753505 11 6 0.007520011 0.002730867 0.004315953 12 1 -0.000601340 0.001102567 0.000486752 13 1 0.001027908 -0.000036803 0.001566061 14 6 0.001801031 -0.004865155 -0.000157338 15 1 0.000431552 0.000402675 -0.000918205 16 1 0.002483032 -0.000206414 0.001790406 17 6 -0.005465598 -0.003785453 -0.002806340 18 8 -0.006030036 0.002519337 0.007172325 19 6 -0.001147553 -0.004126668 0.001000678 20 8 0.000768555 -0.000762880 -0.000376878 21 8 -0.000856551 0.000778555 0.001303184 22 1 -0.001642508 -0.001215712 -0.003101879 23 1 0.003385594 -0.002067041 -0.000582971 ------------------------------------------------------------------- Cartesian Forces: Max 0.043880887 RMS 0.009023709 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.045388150 RMS 0.004617200 Search for a saddle point. Step number 15 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07581 -0.01205 0.00414 0.00845 0.01004 Eigenvalues --- 0.01193 0.01561 0.01704 0.01842 0.02172 Eigenvalues --- 0.02216 0.02412 0.02915 0.02965 0.03121 Eigenvalues --- 0.03439 0.03519 0.03650 0.03773 0.03979 Eigenvalues --- 0.04147 0.04193 0.04409 0.04686 0.05985 Eigenvalues --- 0.06381 0.06615 0.07018 0.07361 0.08197 Eigenvalues --- 0.09312 0.09365 0.09766 0.10250 0.11280 Eigenvalues --- 0.12099 0.13612 0.14881 0.16972 0.20366 Eigenvalues --- 0.23553 0.28227 0.28913 0.30327 0.32308 Eigenvalues --- 0.37443 0.39465 0.39749 0.39961 0.40057 Eigenvalues --- 0.40381 0.40620 0.40993 0.41102 0.41927 Eigenvalues --- 0.44242 0.44350 0.46634 0.56728 0.79863 Eigenvalues --- 0.82405 0.94433 0.96110 Eigenvectors required to have negative eigenvalues: R8 R1 R15 D17 D54 1 0.58700 0.55908 0.19592 0.13714 -0.12353 D29 D53 D23 D15 D58 1 0.11749 -0.11425 -0.11397 -0.10737 0.10339 RFO step: Lambda0=5.536579505D-04 Lambda=-1.70333808D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.740 Iteration 1 RMS(Cart)= 0.07385173 RMS(Int)= 0.00206494 Iteration 2 RMS(Cart)= 0.00238399 RMS(Int)= 0.00069359 Iteration 3 RMS(Cart)= 0.00000386 RMS(Int)= 0.00069358 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00069358 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.92995 0.00708 0.00000 0.16896 0.16891 4.09886 R2 2.66259 0.00630 0.00000 -0.00967 -0.00896 2.65362 R3 2.81320 0.00356 0.00000 0.00387 0.00409 2.81729 R4 2.06512 0.00076 0.00000 -0.00201 -0.00201 2.06311 R5 2.65035 0.00114 0.00000 0.00405 0.00360 2.65395 R6 2.08638 0.00028 0.00000 0.00138 0.00138 2.08776 R7 2.82685 -0.00087 0.00000 -0.00510 -0.00531 2.82154 R8 4.07881 0.00347 0.00000 0.04713 0.04767 4.12649 R9 2.64929 -0.00236 0.00000 -0.00489 -0.00453 2.64476 R10 2.08150 0.00047 0.00000 -0.00062 -0.00062 2.08089 R11 2.79003 0.00683 0.00000 0.02343 0.02317 2.81320 R12 2.80724 0.00361 0.00000 0.00891 0.00885 2.81609 R13 2.06316 0.00161 0.00000 0.00365 0.00365 2.06682 R14 2.07526 -0.00160 0.00000 0.00160 0.00160 2.07685 R15 2.72167 -0.04539 0.00000 -0.08764 -0.08771 2.63396 R16 2.07527 -0.00205 0.00000 0.00072 0.00072 2.07599 R17 2.12998 0.00035 0.00000 0.00114 0.00114 2.13113 R18 2.12246 0.00066 0.00000 -0.00232 -0.00232 2.12013 R19 2.86820 -0.00155 0.00000 0.00434 0.00377 2.87197 R20 2.12538 0.00022 0.00000 0.00086 0.00086 2.12624 R21 2.12491 0.00027 0.00000 0.00059 0.00059 2.12551 R22 2.64353 0.00859 0.00000 0.02710 0.02699 2.67052 R23 2.30762 0.00096 0.00000 -0.00100 -0.00100 2.30662 R24 2.68060 -0.00041 0.00000 -0.00937 -0.00963 2.67097 R25 2.30454 0.00173 0.00000 0.00294 0.00294 2.30749 A1 1.83365 -0.00176 0.00000 0.00277 0.00187 1.83552 A2 1.57086 0.00990 0.00000 0.12375 0.12339 1.69425 A3 1.77365 -0.00470 0.00000 -0.11940 -0.11791 1.65574 A4 1.87924 -0.00199 0.00000 -0.00011 -0.00144 1.87781 A5 2.15296 0.00117 0.00000 0.03748 0.03524 2.18821 A6 2.11878 -0.00041 0.00000 -0.03128 -0.02784 2.09094 A7 1.56212 -0.00281 0.00000 0.02287 0.02253 1.58465 A8 1.72545 -0.00164 0.00000 0.02637 0.02652 1.75198 A9 1.80110 0.00783 0.00000 -0.04818 -0.04819 1.75292 A10 2.11130 0.00220 0.00000 -0.00411 -0.00441 2.10689 A11 2.08640 -0.00120 0.00000 0.00367 0.00378 2.09017 A12 2.00705 -0.00225 0.00000 -0.00046 -0.00018 2.00688 A13 1.66428 -0.00091 0.00000 0.03521 0.03591 1.70019 A14 1.71607 -0.00397 0.00000 -0.05154 -0.05166 1.66441 A15 1.65819 0.00854 0.00000 0.03163 0.03179 1.68998 A16 2.07375 0.00287 0.00000 0.00825 0.00859 2.08234 A17 2.09103 -0.00334 0.00000 -0.01740 -0.01851 2.07251 A18 2.05773 -0.00092 0.00000 0.00312 0.00367 2.06140 A19 1.87222 -0.00574 0.00000 -0.02184 -0.02157 1.85065 A20 1.85701 0.00112 0.00000 0.00203 0.00188 1.85889 A21 2.22003 -0.00121 0.00000 -0.00012 -0.00032 2.21972 A22 1.87716 0.00627 0.00000 0.05888 0.05878 1.93594 A23 1.49254 0.00125 0.00000 -0.00889 -0.00920 1.48333 A24 2.06411 -0.00072 0.00000 -0.01513 -0.01497 2.04914 A25 2.11900 -0.00077 0.00000 -0.01054 -0.01013 2.10887 A26 2.03971 0.00438 0.00000 0.01429 0.01340 2.05311 A27 2.11097 -0.00352 0.00000 -0.00550 -0.00511 2.10586 A28 2.05076 0.00615 0.00000 0.00558 0.00555 2.05631 A29 2.11973 -0.00199 0.00000 -0.00543 -0.00541 2.11431 A30 2.10550 -0.00412 0.00000 0.00041 0.00042 2.10592 A31 1.88424 0.00030 0.00000 -0.00677 -0.00666 1.87758 A32 1.91910 0.00303 0.00000 0.02131 0.02196 1.94106 A33 1.97235 -0.00472 0.00000 -0.01799 -0.01952 1.95283 A34 1.86004 -0.00129 0.00000 0.00075 0.00056 1.86060 A35 1.89239 0.00130 0.00000 -0.00313 -0.00292 1.88947 A36 1.93145 0.00150 0.00000 0.00610 0.00664 1.93810 A37 2.00016 -0.00388 0.00000 -0.00832 -0.00972 1.99044 A38 1.88134 0.00036 0.00000 0.00276 0.00329 1.88463 A39 1.90642 0.00234 0.00000 0.00655 0.00687 1.91329 A40 1.91060 0.00041 0.00000 -0.00088 -0.00054 1.91006 A41 1.90687 0.00203 0.00000 0.00546 0.00597 1.91284 A42 1.85266 -0.00112 0.00000 -0.00552 -0.00573 1.84693 A43 1.89506 0.00024 0.00000 -0.00383 -0.00368 1.89139 A44 2.35402 -0.00068 0.00000 -0.00418 -0.00457 2.34945 A45 2.03410 0.00045 0.00000 0.00812 0.00770 2.04179 A46 1.88856 -0.00022 0.00000 -0.00574 -0.00601 1.88255 A47 1.90198 0.00076 0.00000 0.00322 0.00310 1.90507 A48 2.36646 -0.00046 0.00000 -0.00812 -0.00806 2.35840 A49 2.01460 -0.00032 0.00000 0.00498 0.00503 2.01964 D1 -1.40283 0.00469 0.00000 0.03312 0.03322 -1.36962 D2 2.76334 0.00309 0.00000 0.03101 0.03039 2.79373 D3 0.69666 0.00369 0.00000 0.03690 0.03655 0.73321 D4 2.98974 0.00410 0.00000 -0.00210 -0.00363 2.98611 D5 0.87273 0.00250 0.00000 -0.00421 -0.00646 0.86626 D6 -1.19395 0.00310 0.00000 0.00168 -0.00030 -1.19425 D7 0.85812 0.00273 0.00000 0.01546 0.01829 0.87641 D8 -1.25889 0.00113 0.00000 0.01335 0.01546 -1.24343 D9 2.95761 0.00173 0.00000 0.01924 0.02162 2.97924 D10 0.41587 -0.00307 0.00000 -0.02381 -0.02370 0.39217 D11 -1.58916 -0.00811 0.00000 -0.08210 -0.08179 -1.67095 D12 2.12025 -0.00656 0.00000 -0.05326 -0.05317 2.06707 D13 2.07257 0.00654 0.00000 0.11211 0.11199 2.18456 D14 0.06754 0.00150 0.00000 0.05382 0.05390 0.12144 D15 -2.50624 0.00305 0.00000 0.08266 0.08251 -2.42372 D16 -1.59599 0.00404 0.00000 0.11136 0.11238 -1.48361 D17 2.68216 -0.00100 0.00000 0.05307 0.05429 2.73646 D18 0.10839 0.00054 0.00000 0.08191 0.08291 0.19130 D19 1.77420 0.00055 0.00000 -0.00888 -0.00780 1.76640 D20 -1.36382 0.00038 0.00000 -0.05032 -0.04964 -1.41346 D21 -0.07282 -0.00069 0.00000 -0.05277 -0.05300 -0.12582 D22 3.07235 -0.00087 0.00000 -0.09422 -0.09484 2.97751 D23 -2.69988 0.00117 0.00000 -0.07678 -0.07570 -2.77558 D24 0.44529 0.00099 0.00000 -0.11823 -0.11754 0.32775 D25 -1.76760 0.00359 0.00000 -0.02945 -0.02951 -1.79710 D26 1.19966 0.00382 0.00000 -0.04110 -0.04130 1.15836 D27 -0.02145 0.00018 0.00000 0.01491 0.01475 -0.00670 D28 2.94581 0.00041 0.00000 0.00327 0.00296 2.94877 D29 2.68437 -0.00367 0.00000 0.01247 0.01261 2.69699 D30 -0.63155 -0.00345 0.00000 0.00082 0.00082 -0.63073 D31 -1.19033 -0.00116 0.00000 -0.07183 -0.07155 -1.26188 D32 2.96119 0.00063 0.00000 -0.06720 -0.06683 2.89436 D33 0.95548 0.00054 0.00000 -0.06555 -0.06540 0.89009 D34 0.50342 -0.00016 0.00000 -0.07241 -0.07269 0.43074 D35 -1.62825 0.00162 0.00000 -0.06778 -0.06796 -1.69621 D36 2.64923 0.00154 0.00000 -0.06613 -0.06653 2.58270 D37 -3.04896 -0.00274 0.00000 -0.07568 -0.07581 -3.12477 D38 1.10255 -0.00095 0.00000 -0.07105 -0.07108 1.03147 D39 -0.90315 -0.00103 0.00000 -0.06940 -0.06965 -0.97280 D40 0.68460 -0.00238 0.00000 -0.00407 -0.00325 0.68136 D41 2.67613 -0.00085 0.00000 0.01606 0.01649 2.69262 D42 -1.54312 -0.00071 0.00000 0.00209 0.00266 -1.54046 D43 2.78247 -0.00040 0.00000 0.00233 0.00259 2.78506 D44 -1.50919 0.00113 0.00000 0.02245 0.02232 -1.48687 D45 0.55474 0.00127 0.00000 0.00848 0.00849 0.56324 D46 -1.42067 -0.00022 0.00000 0.00300 0.00296 -1.41770 D47 0.57086 0.00131 0.00000 0.02312 0.02270 0.59356 D48 2.63480 0.00145 0.00000 0.00915 0.00887 2.64366 D49 -1.13983 -0.00506 0.00000 -0.03411 -0.03384 -1.17368 D50 1.87384 -0.00503 0.00000 -0.02904 -0.02879 1.84505 D51 -2.92991 -0.00054 0.00000 0.00339 0.00328 -2.92663 D52 0.08377 -0.00051 0.00000 0.00847 0.00834 0.09210 D53 0.58633 0.00374 0.00000 0.02052 0.02046 0.60678 D54 -2.68319 0.00378 0.00000 0.02560 0.02552 -2.65767 D55 -3.13715 0.00146 0.00000 -0.04017 -0.04027 3.10576 D56 -1.11445 0.00171 0.00000 -0.03164 -0.03155 -1.14600 D57 1.05323 0.00255 0.00000 -0.02055 -0.02059 1.03263 D58 1.41638 -0.00195 0.00000 -0.09690 -0.09699 1.31939 D59 -2.84410 -0.00169 0.00000 -0.08836 -0.08827 -2.93237 D60 -0.67642 -0.00086 0.00000 -0.07728 -0.07732 -0.75374 D61 -1.35395 0.00149 0.00000 -0.08106 -0.08114 -1.43509 D62 0.66875 0.00175 0.00000 -0.07252 -0.07241 0.59634 D63 2.83643 0.00258 0.00000 -0.06144 -0.06146 2.77497 D64 -0.04118 -0.00180 0.00000 -0.03782 -0.03771 -0.07890 D65 3.12010 -0.00033 0.00000 -0.04321 -0.04309 3.07701 D66 -2.04286 0.00132 0.00000 -0.04134 -0.04216 -2.08502 D67 1.11842 0.00278 0.00000 -0.04673 -0.04754 1.07088 D68 2.59248 -0.00344 0.00000 -0.05851 -0.05813 2.53435 D69 -0.52942 -0.00198 0.00000 -0.06390 -0.06351 -0.59293 D70 0.08435 -0.00081 0.00000 0.01785 0.01796 0.10231 D71 -2.93042 -0.00100 0.00000 0.01327 0.01338 -2.91704 D72 3.05247 -0.00030 0.00000 0.00571 0.00565 3.05811 D73 0.03770 -0.00049 0.00000 0.00113 0.00106 0.03876 D74 0.13149 -0.00007 0.00000 0.09710 0.09686 0.22835 D75 2.24718 -0.00197 0.00000 0.09428 0.09405 2.34122 D76 -2.01408 -0.00194 0.00000 0.09024 0.09022 -1.92386 D77 -1.95662 0.00162 0.00000 0.11895 0.11891 -1.83772 D78 0.15906 -0.00028 0.00000 0.11613 0.11610 0.27515 D79 2.18099 -0.00025 0.00000 0.11209 0.11227 2.29326 D80 2.29240 0.00157 0.00000 0.11647 0.11623 2.40863 D81 -1.87511 -0.00033 0.00000 0.11365 0.11342 -1.76169 D82 0.14683 -0.00030 0.00000 0.10961 0.10959 0.25642 D83 0.04620 -0.00031 0.00000 0.02839 0.02872 0.07492 D84 -3.09823 -0.00018 0.00000 0.06119 0.06212 -3.03611 D85 -0.00429 0.00132 0.00000 0.00481 0.00438 0.00010 D86 3.12205 0.00018 0.00000 0.00882 0.00843 3.13048 Item Value Threshold Converged? Maximum Force 0.045388 0.000450 NO RMS Force 0.004617 0.000300 NO Maximum Displacement 0.429554 0.001800 NO RMS Displacement 0.073566 0.001200 NO Predicted change in Energy=-1.086954D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.245273 -0.937512 -0.430738 2 6 0 0.878637 -0.515213 -0.306889 3 6 0 -0.444161 1.817018 0.021934 4 6 0 -1.875373 0.173064 0.153622 5 6 0 0.790593 0.350766 -1.409022 6 1 0 1.135748 0.034001 -2.403194 7 6 0 0.052208 1.522620 -1.253085 8 1 0 -0.227336 2.128900 -2.125510 9 1 0 -1.193612 2.615464 0.137500 10 1 0 1.291112 -1.533744 -0.421046 11 6 0 0.368236 1.440121 1.211106 12 1 0 1.215834 2.179523 1.292758 13 1 0 -0.229104 1.531497 2.156387 14 6 0 0.962322 0.048065 1.073348 15 1 0 2.046438 0.072230 1.373499 16 1 0 0.459149 -0.650211 1.797455 17 6 0 -1.270484 -2.045933 0.565953 18 8 0 -1.763504 -1.534999 1.787813 19 6 0 -2.140099 -0.189461 1.574618 20 8 0 -1.001659 -3.236077 0.531489 21 8 0 -2.601307 0.391696 2.544440 22 1 0 -2.570910 0.867002 -0.326881 23 1 0 -1.231891 -1.167581 -1.497888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.169025 0.000000 3 C 2.904157 2.701337 0.000000 4 C 1.404237 2.875825 2.183642 0.000000 5 C 2.600279 1.404410 2.392101 3.095288 0.000000 6 H 3.240939 2.182255 3.399487 3.952657 1.099023 7 C 2.900338 2.393958 1.399545 2.741477 1.393833 8 H 3.648470 3.394391 2.180780 3.425750 2.170552 9 H 3.598500 3.780587 1.101158 2.535818 3.384916 10 H 2.605539 1.104795 3.799343 3.642810 2.185862 11 C 3.309411 2.527479 1.488681 2.785226 2.868824 12 H 4.329364 3.151852 2.121789 3.857339 3.290106 13 H 3.717771 3.388782 2.164177 2.926877 3.891793 14 C 2.847299 1.493097 2.492560 2.985637 2.506646 15 H 3.887185 2.128979 3.327776 4.108389 3.065477 16 H 2.820007 2.149990 3.171067 2.971525 3.375397 17 C 1.490847 2.779151 3.987625 2.336634 3.727295 18 O 2.355318 3.522592 4.011859 2.366553 4.505472 19 C 2.319858 3.571967 3.051719 1.490212 4.216978 20 O 2.503723 3.411963 5.109229 3.539548 4.454569 21 O 3.529490 4.589397 3.612181 2.508144 5.209272 22 H 2.241511 3.716220 2.355263 1.093711 3.568926 23 H 1.091751 2.509660 3.440670 2.222360 2.530556 6 7 8 9 10 6 H 0.000000 7 C 2.170898 0.000000 8 H 2.514699 1.098566 0.000000 9 H 4.306390 2.163355 2.508316 0.000000 10 H 2.531970 3.401254 4.315766 4.868444 0.000000 11 C 3.953406 2.485743 3.458632 2.230119 3.515607 12 H 4.274312 2.875216 3.710777 2.707415 4.090372 13 H 4.989499 3.421069 4.323371 2.486195 4.283681 14 C 3.480893 2.900846 3.997230 3.480718 2.200781 15 H 3.885129 3.602710 4.652204 4.300425 2.523898 16 H 4.309453 3.767305 4.856375 4.018918 2.528743 17 C 4.351082 4.218173 5.075565 4.681677 2.792540 18 O 5.332164 4.678986 5.576564 4.502738 3.769581 19 C 5.157916 3.966527 4.767012 3.290706 4.190820 20 O 4.886132 5.190427 6.036737 5.867930 3.010325 21 O 6.210685 4.768786 5.519243 3.566525 5.258550 22 H 4.329467 2.858048 3.212443 2.273701 4.548369 23 H 2.805190 2.990990 3.502831 4.121576 2.767527 11 12 13 14 15 11 C 0.000000 12 H 1.127743 0.000000 13 H 1.121927 1.803785 0.000000 14 C 1.519781 2.157665 2.189301 0.000000 15 H 2.171142 2.266518 2.814332 1.125158 0.000000 16 H 2.172915 2.972320 2.315681 1.124769 1.794755 17 C 3.905663 4.956259 4.051168 3.102854 4.017551 18 O 3.705165 4.787401 3.448714 3.232133 4.155779 19 C 3.013207 4.117501 2.636675 3.151619 4.199526 20 O 4.919890 5.901315 5.095772 3.864767 4.576545 21 O 3.419818 4.396998 2.660277 3.870613 4.803612 22 H 3.366370 4.322658 3.477388 3.887805 4.984260 23 H 4.086461 4.998217 4.652347 3.592161 4.530942 16 17 18 19 20 16 H 0.000000 17 C 2.540919 0.000000 18 O 2.392306 1.413176 0.000000 19 C 2.649158 2.284759 1.413417 0.000000 20 O 3.228518 1.220613 2.247760 3.415557 0.000000 21 O 3.318124 3.409917 2.233058 1.221070 4.446524 22 H 3.999500 3.312620 3.300521 2.217523 4.476003 23 H 3.739863 2.243308 3.348647 3.349903 2.906897 21 22 23 21 O 0.000000 22 H 2.910553 0.000000 23 H 4.543903 2.702547 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.377778 0.801761 -0.949586 2 6 0 -1.035576 1.335956 0.606606 3 6 0 -1.748107 -1.085546 -0.355605 4 6 0 0.238715 -0.586156 -1.111543 5 6 0 -2.097056 1.280553 -0.311305 6 1 0 -2.536515 2.201069 -0.720422 7 6 0 -2.418412 0.037494 -0.853803 8 1 0 -3.087538 -0.038905 -1.721720 9 1 0 -1.825697 -2.042683 -0.894507 10 1 0 -0.618739 2.306854 0.929372 11 6 0 -1.384712 -1.120644 1.087614 12 1 0 -2.325808 -1.335613 1.670651 13 1 0 -0.673051 -1.959823 1.306789 14 6 0 -0.823342 0.209229 1.563047 15 1 0 -1.302455 0.489495 2.541762 16 1 0 0.274900 0.099354 1.779604 17 6 0 1.619453 1.041047 -0.159897 18 8 0 2.114287 -0.207087 0.280977 19 6 0 1.299729 -1.218169 -0.277553 20 8 0 2.271345 2.030341 0.133753 21 8 0 1.610726 -2.364920 0.003972 22 1 0 -0.075923 -1.118062 -2.013919 23 1 0 0.029142 1.558495 -1.655085 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2395851 0.8507137 0.6532073 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.7878348198 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Y3 Computational\Diels_Alder\exo_new_tsberny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999811 -0.004246 0.017133 -0.008115 Ang= -2.23 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.446924046933E-01 A.U. after 15 cycles NFock= 14 Conv=0.73D-08 -V/T= 0.9991 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 0.002378716 -0.008736937 -0.001853303 2 6 0.001456675 0.004975122 -0.004690125 3 6 -0.002928089 -0.000941250 -0.001601076 4 6 -0.004090811 0.005999736 0.000123516 5 6 -0.001822506 -0.006674622 0.005603467 6 1 -0.000278448 -0.000660342 0.000013628 7 6 0.000520969 0.001987160 0.005170305 8 1 -0.000700575 -0.000105323 0.000080220 9 1 0.002095067 0.001644230 0.002424050 10 1 -0.002332857 0.001330973 -0.001271995 11 6 0.002033416 0.001421848 -0.003179430 12 1 -0.001372282 0.001050619 0.000384786 13 1 -0.001192363 -0.001606877 -0.000768036 14 6 -0.000504518 -0.004550381 0.001299544 15 1 0.000338435 0.000699010 -0.000938776 16 1 -0.000221130 -0.000595329 0.000127722 17 6 0.000361370 0.004395591 0.002779408 18 8 -0.000080714 -0.001721893 -0.003309600 19 6 0.002162646 -0.000477327 0.003309669 20 8 0.000624565 0.003268608 0.001907135 21 8 0.000791300 -0.000663106 -0.001861885 22 1 0.001388012 0.000279184 -0.002733375 23 1 0.001373122 -0.000318693 -0.001015849 ------------------------------------------------------------------- Cartesian Forces: Max 0.008736937 RMS 0.002608126 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007271174 RMS 0.001310341 Search for a saddle point. Step number 16 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07644 0.00070 0.00340 0.00885 0.01008 Eigenvalues --- 0.01209 0.01564 0.01693 0.01849 0.02172 Eigenvalues --- 0.02222 0.02681 0.02929 0.03124 0.03136 Eigenvalues --- 0.03458 0.03527 0.03670 0.03836 0.03984 Eigenvalues --- 0.04156 0.04253 0.04439 0.04824 0.06108 Eigenvalues --- 0.06412 0.06707 0.07049 0.07370 0.08243 Eigenvalues --- 0.09338 0.09413 0.09809 0.10237 0.11374 Eigenvalues --- 0.12149 0.13929 0.14885 0.17078 0.20492 Eigenvalues --- 0.23469 0.28264 0.29020 0.30458 0.32290 Eigenvalues --- 0.38239 0.39496 0.39770 0.39989 0.40058 Eigenvalues --- 0.40387 0.40647 0.41001 0.41101 0.42027 Eigenvalues --- 0.44280 0.45261 0.46703 0.56770 0.79944 Eigenvalues --- 0.82405 0.94436 0.96198 Eigenvectors required to have negative eigenvalues: R8 R1 R15 D17 D54 1 -0.58642 -0.56365 -0.19607 -0.14409 0.12164 D29 D23 D53 D15 R5 1 -0.11959 0.11424 0.11229 0.10512 0.10284 RFO step: Lambda0=1.216454812D-06 Lambda=-5.00156852D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08937047 RMS(Int)= 0.00316087 Iteration 2 RMS(Cart)= 0.00441109 RMS(Int)= 0.00106030 Iteration 3 RMS(Cart)= 0.00000892 RMS(Int)= 0.00106029 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00106029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.09886 -0.00374 0.00000 0.00659 0.00657 4.10543 R2 2.65362 0.00379 0.00000 0.01119 0.01051 2.66414 R3 2.81729 -0.00231 0.00000 -0.01103 -0.01096 2.80633 R4 2.06311 0.00108 0.00000 0.00089 0.00089 2.06400 R5 2.65395 -0.00727 0.00000 -0.01954 -0.01908 2.63487 R6 2.08776 -0.00197 0.00000 -0.00411 -0.00411 2.08365 R7 2.82154 -0.00105 0.00000 -0.00152 -0.00175 2.81980 R8 4.12649 -0.00233 0.00000 -0.03941 -0.03974 4.08674 R9 2.64476 -0.00360 0.00000 0.00582 0.00523 2.64999 R10 2.08089 0.00002 0.00000 0.00022 0.00022 2.08111 R11 2.81320 -0.00227 0.00000 0.00817 0.00869 2.82189 R12 2.81609 0.00022 0.00000 0.00125 0.00081 2.81690 R13 2.06682 0.00050 0.00000 0.00011 0.00011 2.06692 R14 2.07685 0.00009 0.00000 0.00106 0.00106 2.07792 R15 2.63396 0.00321 0.00000 0.00564 0.00552 2.63948 R16 2.07599 0.00006 0.00000 0.00108 0.00108 2.07707 R17 2.13113 -0.00031 0.00000 -0.00183 -0.00183 2.12929 R18 2.12013 -0.00014 0.00000 0.00072 0.00072 2.12085 R19 2.87197 0.00176 0.00000 -0.00210 -0.00158 2.87039 R20 2.12624 0.00009 0.00000 0.00011 0.00011 2.12635 R21 2.12551 0.00055 0.00000 -0.00035 -0.00035 2.12515 R22 2.67052 -0.00324 0.00000 -0.00836 -0.00769 2.66283 R23 2.30662 -0.00310 0.00000 -0.00058 -0.00058 2.30604 R24 2.67097 -0.00110 0.00000 -0.00591 -0.00557 2.66540 R25 2.30749 -0.00209 0.00000 -0.00137 -0.00137 2.30612 A1 1.83552 -0.00014 0.00000 0.00408 -0.00015 1.83537 A2 1.69425 -0.00122 0.00000 -0.00741 -0.00424 1.69000 A3 1.65574 -0.00022 0.00000 -0.02378 -0.02317 1.63257 A4 1.87781 -0.00122 0.00000 -0.00644 -0.00732 1.87049 A5 2.18821 0.00023 0.00000 -0.00863 -0.00769 2.18052 A6 2.09094 0.00184 0.00000 0.03152 0.03131 2.12225 A7 1.58465 -0.00054 0.00000 -0.00340 -0.00406 1.58059 A8 1.75198 -0.00091 0.00000 -0.02797 -0.02625 1.72573 A9 1.75292 0.00047 0.00000 0.00445 0.00276 1.75568 A10 2.10689 0.00024 0.00000 0.00308 0.00247 2.10936 A11 2.09017 0.00041 0.00000 0.01398 0.01430 2.10448 A12 2.00688 -0.00022 0.00000 -0.00539 -0.00535 2.00153 A13 1.70019 -0.00116 0.00000 -0.05259 -0.05332 1.64687 A14 1.66441 0.00094 0.00000 0.02345 0.02591 1.69031 A15 1.68998 0.00029 0.00000 0.04715 0.04565 1.73563 A16 2.08234 0.00160 0.00000 0.02536 0.02560 2.10794 A17 2.07251 -0.00113 0.00000 -0.01327 -0.01244 2.06008 A18 2.06140 -0.00049 0.00000 -0.01876 -0.01979 2.04161 A19 1.85065 0.00022 0.00000 0.04618 0.04180 1.89245 A20 1.85889 -0.00080 0.00000 0.00248 0.00352 1.86241 A21 2.21972 -0.00028 0.00000 -0.00917 -0.01048 2.20924 A22 1.93594 -0.00152 0.00000 -0.11583 -0.11430 1.82164 A23 1.48333 0.00055 0.00000 0.03072 0.03366 1.51700 A24 2.04914 0.00151 0.00000 0.02254 0.02263 2.07176 A25 2.10887 -0.00082 0.00000 -0.00005 0.00007 2.10894 A26 2.05311 0.00072 0.00000 0.00196 0.00179 2.05490 A27 2.10586 0.00023 0.00000 -0.00031 -0.00044 2.10542 A28 2.05631 0.00057 0.00000 0.00941 0.00832 2.06463 A29 2.11431 -0.00073 0.00000 -0.00799 -0.00758 2.10673 A30 2.10592 0.00009 0.00000 -0.00401 -0.00369 2.10223 A31 1.87758 -0.00069 0.00000 -0.00420 -0.00448 1.87310 A32 1.94106 -0.00063 0.00000 -0.01181 -0.01126 1.92980 A33 1.95283 0.00080 0.00000 0.01627 0.01574 1.96857 A34 1.86060 0.00038 0.00000 0.00267 0.00256 1.86315 A35 1.88947 0.00058 0.00000 0.00359 0.00463 1.89410 A36 1.93810 -0.00044 0.00000 -0.00667 -0.00734 1.93076 A37 1.99044 -0.00059 0.00000 -0.00570 -0.00631 1.98413 A38 1.88463 -0.00005 0.00000 -0.00016 0.00030 1.88493 A39 1.91329 -0.00003 0.00000 -0.00162 -0.00172 1.91157 A40 1.91006 -0.00003 0.00000 -0.00295 -0.00238 1.90768 A41 1.91284 0.00049 0.00000 0.00623 0.00601 1.91885 A42 1.84693 0.00026 0.00000 0.00487 0.00478 1.85171 A43 1.89139 0.00170 0.00000 0.01098 0.01074 1.90212 A44 2.34945 0.00077 0.00000 0.00572 0.00581 2.35527 A45 2.04179 -0.00245 0.00000 -0.01657 -0.01642 2.02538 A46 1.88255 0.00070 0.00000 0.00058 0.00074 1.88328 A47 1.90507 -0.00028 0.00000 -0.00160 -0.00262 1.90245 A48 2.35840 -0.00031 0.00000 -0.00455 -0.00415 2.35425 A49 2.01964 0.00059 0.00000 0.00642 0.00680 2.02643 D1 -1.36962 0.00068 0.00000 0.11585 0.11506 -1.25456 D2 2.79373 0.00067 0.00000 0.11704 0.11645 2.91018 D3 0.73321 0.00104 0.00000 0.12997 0.12915 0.86236 D4 2.98611 0.00242 0.00000 0.12423 0.12427 3.11037 D5 0.86626 0.00241 0.00000 0.12542 0.12567 0.99193 D6 -1.19425 0.00278 0.00000 0.13834 0.13836 -1.05589 D7 0.87641 0.00079 0.00000 0.09793 0.09738 0.97378 D8 -1.24343 0.00079 0.00000 0.09912 0.09877 -1.14466 D9 2.97924 0.00115 0.00000 0.11205 0.11147 3.09071 D10 0.39217 -0.00082 0.00000 -0.14092 -0.14318 0.24899 D11 -1.67095 0.00121 0.00000 -0.03153 -0.03331 -1.70426 D12 2.06707 -0.00003 0.00000 -0.06751 -0.06965 1.99743 D13 2.18456 -0.00266 0.00000 -0.14979 -0.15046 2.03410 D14 0.12144 -0.00063 0.00000 -0.04040 -0.04059 0.08085 D15 -2.42372 -0.00186 0.00000 -0.07638 -0.07693 -2.50065 D16 -1.48361 -0.00053 0.00000 -0.10837 -0.10875 -1.59236 D17 2.73646 0.00150 0.00000 0.00102 0.00112 2.73758 D18 0.19130 0.00026 0.00000 -0.03496 -0.03521 0.15608 D19 1.76640 0.00002 0.00000 0.04157 0.03881 1.80521 D20 -1.41346 0.00053 0.00000 0.04567 0.04343 -1.37002 D21 -0.12582 0.00092 0.00000 0.04149 0.04224 -0.08358 D22 2.97751 0.00143 0.00000 0.04558 0.04686 3.02437 D23 -2.77558 -0.00056 0.00000 0.01627 0.01561 -2.75997 D24 0.32775 -0.00005 0.00000 0.02036 0.02023 0.34798 D25 -1.79710 0.00080 0.00000 0.02967 0.02799 -1.76911 D26 1.15836 0.00157 0.00000 0.03922 0.03663 1.19499 D27 -0.00670 -0.00056 0.00000 -0.00475 -0.00492 -0.01161 D28 2.94877 0.00021 0.00000 0.00481 0.00372 2.95249 D29 2.69699 0.00051 0.00000 0.02454 0.02518 2.72216 D30 -0.63073 0.00128 0.00000 0.03410 0.03382 -0.59692 D31 -1.26188 -0.00032 0.00000 0.00031 0.00210 -1.25978 D32 2.89436 0.00014 0.00000 0.00795 0.00904 2.90340 D33 0.89009 -0.00013 0.00000 0.00312 0.00412 0.89420 D34 0.43074 -0.00057 0.00000 0.00253 0.00266 0.43339 D35 -1.69621 -0.00011 0.00000 0.01017 0.00960 -1.68661 D36 2.58270 -0.00037 0.00000 0.00534 0.00467 2.58738 D37 -3.12477 0.00054 0.00000 0.03191 0.03251 -3.09226 D38 1.03147 0.00100 0.00000 0.03956 0.03945 1.07092 D39 -0.97280 0.00074 0.00000 0.03472 0.03453 -0.93827 D40 0.68136 0.00014 0.00000 0.13064 0.13143 0.81279 D41 2.69262 -0.00144 0.00000 0.10166 0.10054 2.79316 D42 -1.54046 0.00025 0.00000 0.12616 0.12498 -1.41549 D43 2.78506 0.00176 0.00000 0.15172 0.15243 2.93749 D44 -1.48687 0.00018 0.00000 0.12274 0.12153 -1.36533 D45 0.56324 0.00187 0.00000 0.14724 0.14597 0.70921 D46 -1.41770 0.00149 0.00000 0.14521 0.14702 -1.27068 D47 0.59356 -0.00009 0.00000 0.11623 0.11612 0.70968 D48 2.64366 0.00160 0.00000 0.14073 0.14056 2.78423 D49 -1.17368 0.00063 0.00000 -0.01499 -0.01310 -1.18678 D50 1.84505 0.00006 0.00000 -0.03912 -0.03804 1.80701 D51 -2.92663 -0.00017 0.00000 -0.01715 -0.01659 -2.94322 D52 0.09210 -0.00074 0.00000 -0.04128 -0.04152 0.05058 D53 0.60678 0.00001 0.00000 0.00579 0.00625 0.61304 D54 -2.65767 -0.00057 0.00000 -0.01834 -0.01868 -2.67635 D55 3.10576 0.00022 0.00000 0.00303 0.00158 3.10734 D56 -1.14600 -0.00008 0.00000 -0.00268 -0.00402 -1.15002 D57 1.03263 -0.00052 0.00000 -0.00818 -0.01050 1.02214 D58 1.31939 0.00167 0.00000 0.03987 0.04037 1.35977 D59 -2.93237 0.00137 0.00000 0.03416 0.03477 -2.89759 D60 -0.75374 0.00093 0.00000 0.02866 0.02830 -0.72543 D61 -1.43509 0.00137 0.00000 0.05261 0.05216 -1.38293 D62 0.59634 0.00107 0.00000 0.04690 0.04656 0.64290 D63 2.77497 0.00063 0.00000 0.04140 0.04008 2.81505 D64 -0.07890 -0.00001 0.00000 0.02600 0.02582 -0.05308 D65 3.07701 -0.00028 0.00000 0.00012 -0.00042 3.07659 D66 -2.08502 0.00094 0.00000 0.02841 0.03029 -2.05473 D67 1.07088 0.00068 0.00000 0.00254 0.00406 1.07494 D68 2.53435 0.00047 0.00000 0.04605 0.04621 2.58057 D69 -0.59293 0.00020 0.00000 0.02018 0.01998 -0.57295 D70 0.10231 -0.00105 0.00000 -0.04370 -0.04384 0.05847 D71 -2.91704 -0.00042 0.00000 -0.01940 -0.01868 -2.93572 D72 3.05811 -0.00040 0.00000 -0.03414 -0.03517 3.02295 D73 0.03876 0.00024 0.00000 -0.00983 -0.01000 0.02876 D74 0.22835 0.00020 0.00000 -0.02273 -0.02331 0.20505 D75 2.34122 -0.00028 0.00000 -0.02898 -0.02890 2.31233 D76 -1.92386 0.00028 0.00000 -0.02129 -0.02111 -1.94496 D77 -1.83772 0.00021 0.00000 -0.02948 -0.03025 -1.86796 D78 0.27515 -0.00028 0.00000 -0.03573 -0.03584 0.23932 D79 2.29326 0.00029 0.00000 -0.02804 -0.02805 2.26521 D80 2.40863 -0.00035 0.00000 -0.03110 -0.03195 2.37668 D81 -1.76169 -0.00084 0.00000 -0.03735 -0.03754 -1.79923 D82 0.25642 -0.00027 0.00000 -0.02966 -0.02975 0.22667 D83 0.07492 -0.00082 0.00000 -0.02412 -0.02513 0.04978 D84 -3.03611 -0.00129 0.00000 -0.02782 -0.02920 -3.06531 D85 0.00010 0.00067 0.00000 0.00014 0.00069 0.00079 D86 3.13048 0.00087 0.00000 0.02031 0.02130 -3.13140 Item Value Threshold Converged? Maximum Force 0.007271 0.000450 NO RMS Force 0.001310 0.000300 NO Maximum Displacement 0.409530 0.001800 NO RMS Displacement 0.089459 0.001200 NO Predicted change in Energy=-3.573132D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.229778 -0.983790 -0.437757 2 6 0 0.888778 -0.510276 -0.352528 3 6 0 -0.465677 1.796301 0.090804 4 6 0 -1.884188 0.164340 0.053242 5 6 0 0.747766 0.375423 -1.420126 6 1 0 1.049919 0.085286 -2.436794 7 6 0 0.018503 1.546417 -1.201329 8 1 0 -0.285908 2.179225 -2.046899 9 1 0 -1.195554 2.600521 0.273337 10 1 0 1.295891 -1.523126 -0.507966 11 6 0 0.372148 1.366094 1.249619 12 1 0 1.196928 2.124727 1.367232 13 1 0 -0.226190 1.389015 2.198850 14 6 0 1.000171 -0.001857 1.045929 15 1 0 2.092341 0.046920 1.312185 16 1 0 0.539601 -0.744584 1.753682 17 6 0 -1.230047 -1.989551 0.654860 18 8 0 -1.778095 -1.406300 1.814620 19 6 0 -2.186720 -0.096066 1.489441 20 8 0 -0.901703 -3.161140 0.748203 21 8 0 -2.677514 0.554403 2.397875 22 1 0 -2.544675 0.829358 -0.510531 23 1 0 -1.190433 -1.280105 -1.488281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.172500 0.000000 3 C 2.931234 2.711344 0.000000 4 C 1.409800 2.882551 2.162611 0.000000 5 C 2.592911 1.394314 2.402966 3.023666 0.000000 6 H 3.214979 2.173666 3.407837 3.849093 1.099586 7 C 2.922874 2.389106 1.402312 2.665393 1.396755 8 H 3.672178 3.388834 2.179156 3.320370 2.171411 9 H 3.654328 3.796473 1.101277 2.541188 3.405199 10 H 2.583567 1.102618 3.805291 3.643543 2.176457 11 C 3.306866 2.520823 1.493279 2.822515 2.872292 12 H 4.337022 3.161609 2.121647 3.881104 3.321322 13 H 3.686338 3.370459 2.160346 2.975302 3.882390 14 C 2.852751 1.492173 2.508853 3.054926 2.507484 15 H 3.893730 2.128450 3.331000 4.172710 3.062894 16 H 2.826716 2.147777 3.198726 3.097159 3.372063 17 C 1.485048 2.773536 3.903216 2.330041 3.716236 18 O 2.356347 3.551282 3.866606 2.362333 4.474159 19 C 2.327635 3.608754 2.915344 1.490639 4.159218 20 O 2.500998 3.382974 5.019812 3.536533 4.464267 21 O 3.535928 4.627818 3.428865 2.505757 5.132418 22 H 2.240927 3.688927 2.370405 1.093769 3.445808 23 H 1.092223 2.491122 3.533137 2.223513 2.549909 6 7 8 9 10 6 H 0.000000 7 C 2.173729 0.000000 8 H 2.514166 1.099136 0.000000 9 H 4.325896 2.181676 2.527537 0.000000 10 H 2.523464 3.396258 4.310198 4.880799 0.000000 11 C 3.960996 2.482887 3.458504 2.221402 3.505710 12 H 4.318744 2.884551 3.722642 2.673379 4.102803 13 H 4.981703 3.412605 4.319072 2.472855 4.257247 14 C 3.484168 2.900171 3.997086 3.491487 2.194607 15 H 3.891396 3.587067 4.635325 4.290727 2.532257 16 H 4.302232 3.775225 4.865649 4.048693 2.508616 17 C 4.365950 4.184182 5.056639 4.606030 2.819589 18 O 5.319494 4.587183 5.476673 4.332381 3.854536 19 C 5.091566 3.847207 4.614731 3.119760 4.260835 20 O 4.948972 5.177697 6.058985 5.788660 3.015041 21 O 6.122733 4.605092 5.302438 3.300979 5.343032 22 H 4.145509 2.749774 3.047065 2.360423 4.503791 23 H 2.789829 3.087571 3.619003 4.261759 2.683633 11 12 13 14 15 11 C 0.000000 12 H 1.126773 0.000000 13 H 1.122307 1.805028 0.000000 14 C 1.518945 2.159701 2.183510 0.000000 15 H 2.168686 2.263200 2.821876 1.125215 0.000000 16 H 2.176484 2.968900 2.310164 1.124581 1.797888 17 C 3.765783 4.829592 3.847901 3.012927 3.951905 18 O 3.553723 4.638865 3.220222 3.206573 4.164681 19 C 2.956896 4.049189 2.559766 3.218983 4.285117 20 O 4.729690 5.720825 4.823340 3.699572 4.424254 21 O 3.358240 4.305745 2.597147 3.957594 4.918107 22 H 3.448779 4.382188 3.609617 3.959724 5.043453 23 H 4.115839 5.044435 4.652838 3.585371 4.514445 16 17 18 19 20 16 H 0.000000 17 C 2.426727 0.000000 18 O 2.411077 1.409107 0.000000 19 C 2.814822 2.279700 1.410471 0.000000 20 O 2.987990 1.220305 2.232660 3.405199 0.000000 21 O 3.528765 3.406606 2.234614 1.220345 4.436236 22 H 4.137235 3.321540 3.315439 2.232583 4.495313 23 H 3.713506 2.257861 3.357146 3.355796 2.936583 21 22 23 21 O 0.000000 22 H 2.924392 0.000000 23 H 4.547422 2.690688 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.375773 0.794272 -1.016949 2 6 0 -1.089736 1.398089 0.468798 3 6 0 -1.640946 -1.170542 -0.201791 4 6 0 0.223197 -0.601915 -1.139084 5 6 0 -2.123580 1.171484 -0.438908 6 1 0 -2.600991 2.007830 -0.969656 7 6 0 -2.383053 -0.149209 -0.812228 8 1 0 -3.047746 -0.368124 -1.659789 9 1 0 -1.674315 -2.200561 -0.590066 10 1 0 -0.722736 2.419237 0.664593 11 6 0 -1.257128 -0.998881 1.231073 12 1 0 -2.167559 -1.232376 1.852532 13 1 0 -0.468629 -1.743438 1.519999 14 6 0 -0.802408 0.414154 1.553185 15 1 0 -1.318859 0.766935 2.488563 16 1 0 0.298266 0.419697 1.783768 17 6 0 1.581214 1.032280 -0.182902 18 8 0 2.072784 -0.205953 0.276140 19 6 0 1.272776 -1.224244 -0.282874 20 8 0 2.220338 2.018082 0.147036 21 8 0 1.563869 -2.367713 0.028554 22 1 0 -0.123805 -1.144861 -2.022901 23 1 0 0.033801 1.527390 -1.750804 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2289648 0.8745240 0.6716971 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.4252264227 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Y3 Computational\Diels_Alder\exo_new_tsberny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999463 0.031576 -0.003464 -0.008004 Ang= 3.75 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.480457360298E-01 A.U. after 16 cycles NFock= 15 Conv=0.33D-08 -V/T= 0.9990 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 0.001744005 0.000337936 0.000024762 2 6 0.000945698 -0.002219933 0.001688875 3 6 0.003387895 -0.005745002 -0.003484293 4 6 -0.002698233 0.004995704 0.001351634 5 6 -0.002010110 0.003495952 0.000662908 6 1 -0.000214843 0.000056421 0.000120918 7 6 -0.000995155 0.002110096 0.003949992 8 1 -0.000181413 -0.000127201 0.000084285 9 1 0.001493199 0.000500752 0.000234928 10 1 -0.000848363 -0.000326674 -0.001515405 11 6 -0.001229590 0.002325784 -0.002422046 12 1 -0.001008518 0.000918805 0.000437909 13 1 -0.000690396 -0.000925595 -0.000176399 14 6 -0.000549639 -0.002364461 -0.000789456 15 1 0.000219817 0.000301892 -0.000698470 16 1 0.000449736 0.000070248 0.000764950 17 6 -0.000892507 -0.001413416 -0.000226721 18 8 -0.001394828 0.000546561 0.000935126 19 6 0.002000213 0.000264657 0.000057807 20 8 0.001769930 0.000014429 0.000142625 21 8 -0.000767078 -0.000430703 -0.000016481 22 1 0.000747124 -0.000573685 -0.001673105 23 1 0.000723059 -0.001812567 0.000545657 ------------------------------------------------------------------- Cartesian Forces: Max 0.005745002 RMS 0.001667871 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005170437 RMS 0.000765804 Search for a saddle point. Step number 17 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07703 -0.00110 0.00500 0.00877 0.01010 Eigenvalues --- 0.01212 0.01562 0.01682 0.01845 0.02173 Eigenvalues --- 0.02221 0.02722 0.02946 0.03125 0.03209 Eigenvalues --- 0.03479 0.03541 0.03663 0.03832 0.03991 Eigenvalues --- 0.04155 0.04256 0.04435 0.04828 0.06149 Eigenvalues --- 0.06437 0.06721 0.07089 0.07378 0.08257 Eigenvalues --- 0.09323 0.09434 0.09802 0.10249 0.11371 Eigenvalues --- 0.12252 0.13950 0.14888 0.17134 0.20531 Eigenvalues --- 0.23526 0.28250 0.29021 0.30487 0.32285 Eigenvalues --- 0.38289 0.39515 0.39777 0.39997 0.40060 Eigenvalues --- 0.40392 0.40653 0.41003 0.41106 0.42039 Eigenvalues --- 0.44284 0.45311 0.46727 0.56867 0.80118 Eigenvalues --- 0.83011 0.94435 0.96223 Eigenvectors required to have negative eigenvalues: R8 R1 R15 D17 D54 1 0.59101 0.56211 0.19673 0.14383 -0.12081 D29 D23 D53 R5 D15 1 0.11904 -0.11603 -0.11230 -0.10509 -0.10155 RFO step: Lambda0=2.174370890D-05 Lambda=-4.24836624D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10713671 RMS(Int)= 0.00457078 Iteration 2 RMS(Cart)= 0.00616983 RMS(Int)= 0.00103282 Iteration 3 RMS(Cart)= 0.00001237 RMS(Int)= 0.00103276 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00103276 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.10543 -0.00178 0.00000 -0.02274 -0.02252 4.08291 R2 2.66414 0.00184 0.00000 -0.00380 -0.00458 2.65956 R3 2.80633 0.00076 0.00000 0.01023 0.01009 2.81643 R4 2.06400 -0.00001 0.00000 0.00050 0.00050 2.06451 R5 2.63487 0.00161 0.00000 0.01179 0.01252 2.64739 R6 2.08365 0.00020 0.00000 -0.00076 -0.00076 2.08289 R7 2.81980 -0.00129 0.00000 0.00004 -0.00022 2.81958 R8 4.08674 -0.00085 0.00000 0.00264 0.00231 4.08906 R9 2.64999 -0.00517 0.00000 -0.02629 -0.02577 2.62421 R10 2.08111 -0.00059 0.00000 0.00231 0.00231 2.08342 R11 2.82189 -0.00305 0.00000 -0.02994 -0.03063 2.79126 R12 2.81690 0.00014 0.00000 -0.00995 -0.01019 2.80671 R13 2.06692 0.00006 0.00000 -0.00104 -0.00104 2.06589 R14 2.07792 -0.00019 0.00000 -0.00030 -0.00030 2.07762 R15 2.63948 -0.00104 0.00000 0.00448 0.00582 2.64530 R16 2.07707 -0.00009 0.00000 -0.00068 -0.00068 2.07639 R17 2.12929 -0.00007 0.00000 -0.00010 -0.00010 2.12919 R18 2.12085 0.00020 0.00000 0.00323 0.00323 2.12408 R19 2.87039 0.00131 0.00000 0.01823 0.01706 2.88745 R20 2.12635 0.00006 0.00000 0.00080 0.00080 2.12715 R21 2.12515 0.00025 0.00000 -0.00156 -0.00156 2.12359 R22 2.66283 0.00145 0.00000 0.00334 0.00389 2.66671 R23 2.30604 0.00047 0.00000 0.00186 0.00186 2.30790 R24 2.66540 0.00037 0.00000 0.00676 0.00724 2.67265 R25 2.30612 0.00007 0.00000 0.00059 0.00059 2.30670 A1 1.83537 0.00005 0.00000 0.06100 0.05774 1.89311 A2 1.69000 -0.00012 0.00000 0.00749 0.00815 1.69815 A3 1.63257 -0.00038 0.00000 -0.06139 -0.06135 1.57122 A4 1.87049 0.00039 0.00000 0.01148 0.01075 1.88124 A5 2.18052 0.00026 0.00000 0.03231 0.03336 2.21388 A6 2.12225 -0.00043 0.00000 -0.04589 -0.04612 2.07613 A7 1.58059 -0.00007 0.00000 0.02259 0.02151 1.60210 A8 1.72573 -0.00041 0.00000 -0.00915 -0.00767 1.71806 A9 1.75568 0.00007 0.00000 -0.02212 -0.02247 1.73320 A10 2.10936 0.00059 0.00000 -0.01178 -0.01098 2.09838 A11 2.10448 -0.00113 0.00000 -0.02627 -0.02703 2.07744 A12 2.00153 0.00068 0.00000 0.03988 0.04003 2.04156 A13 1.64687 0.00095 0.00000 0.00912 0.00861 1.65548 A14 1.69031 -0.00008 0.00000 0.00331 0.00457 1.69488 A15 1.73563 -0.00021 0.00000 -0.02300 -0.02428 1.71135 A16 2.10794 -0.00060 0.00000 -0.03357 -0.03295 2.07499 A17 2.06008 0.00079 0.00000 0.05264 0.05205 2.11212 A18 2.04161 -0.00046 0.00000 -0.01517 -0.01491 2.02669 A19 1.89245 -0.00063 0.00000 -0.03411 -0.03756 1.85489 A20 1.86241 -0.00043 0.00000 -0.00125 -0.00123 1.86118 A21 2.20924 -0.00042 0.00000 -0.02815 -0.02797 2.18126 A22 1.82164 0.00045 0.00000 -0.00772 -0.00641 1.81523 A23 1.51700 0.00039 0.00000 0.02964 0.03050 1.54750 A24 2.07176 0.00079 0.00000 0.03644 0.03634 2.10811 A25 2.10894 -0.00015 0.00000 -0.01123 -0.01040 2.09854 A26 2.05490 0.00047 0.00000 0.01997 0.01847 2.07337 A27 2.10542 -0.00031 0.00000 -0.00893 -0.00829 2.09713 A28 2.06463 0.00015 0.00000 -0.01694 -0.01860 2.04603 A29 2.10673 -0.00017 0.00000 0.01151 0.01226 2.11898 A30 2.10223 0.00000 0.00000 0.00466 0.00550 2.10772 A31 1.87310 -0.00101 0.00000 -0.00129 -0.00012 1.87298 A32 1.92980 0.00009 0.00000 0.00218 0.00382 1.93362 A33 1.96857 0.00060 0.00000 0.00860 0.00386 1.97243 A34 1.86315 0.00013 0.00000 -0.01212 -0.01281 1.85034 A35 1.89410 0.00066 0.00000 0.01057 0.01254 1.90664 A36 1.93076 -0.00050 0.00000 -0.00866 -0.00784 1.92292 A37 1.98413 -0.00090 0.00000 0.00802 0.00391 1.98804 A38 1.88493 0.00014 0.00000 -0.00965 -0.00834 1.87659 A39 1.91157 0.00053 0.00000 0.01370 0.01495 1.92653 A40 1.90768 0.00017 0.00000 0.00262 0.00424 1.91192 A41 1.91885 0.00023 0.00000 -0.01423 -0.01343 1.90542 A42 1.85171 -0.00012 0.00000 -0.00098 -0.00159 1.85012 A43 1.90212 -0.00066 0.00000 -0.01161 -0.01239 1.88973 A44 2.35527 -0.00007 0.00000 -0.00376 -0.00361 2.35166 A45 2.02538 0.00074 0.00000 0.01628 0.01642 2.04180 A46 1.88328 0.00032 0.00000 0.00431 0.00431 1.88759 A47 1.90245 0.00040 0.00000 0.00333 0.00236 1.90482 A48 2.35425 0.00007 0.00000 0.00420 0.00435 2.35859 A49 2.02643 -0.00047 0.00000 -0.00716 -0.00697 2.01946 D1 -1.25456 0.00165 0.00000 0.12370 0.12524 -1.12932 D2 2.91018 0.00110 0.00000 0.13239 0.13322 3.04341 D3 0.86236 0.00048 0.00000 0.09909 0.09936 0.96172 D4 3.11037 0.00126 0.00000 0.09529 0.09642 -3.07639 D5 0.99193 0.00072 0.00000 0.10399 0.10440 1.09633 D6 -1.05589 0.00010 0.00000 0.07068 0.07054 -0.98535 D7 0.97378 0.00179 0.00000 0.15202 0.15230 1.12609 D8 -1.14466 0.00124 0.00000 0.16072 0.16028 -0.98438 D9 3.09071 0.00063 0.00000 0.12741 0.12642 -3.06606 D10 0.24899 -0.00013 0.00000 -0.12475 -0.12519 0.12379 D11 -1.70426 -0.00016 0.00000 -0.09967 -0.10073 -1.80498 D12 1.99743 -0.00032 0.00000 -0.12633 -0.12728 1.87015 D13 2.03410 -0.00011 0.00000 -0.08966 -0.08913 1.94497 D14 0.08085 -0.00014 0.00000 -0.06458 -0.06466 0.01619 D15 -2.50065 -0.00030 0.00000 -0.09123 -0.09121 -2.59186 D16 -1.59236 0.00021 0.00000 -0.10854 -0.10816 -1.70052 D17 2.73758 0.00018 0.00000 -0.08345 -0.08369 2.65389 D18 0.15608 0.00002 0.00000 -0.11011 -0.11024 0.04584 D19 1.80521 0.00045 0.00000 0.13317 0.13071 1.93593 D20 -1.37002 0.00094 0.00000 0.16980 0.16781 -1.20221 D21 -0.08358 0.00035 0.00000 0.06249 0.06273 -0.02084 D22 3.02437 0.00085 0.00000 0.09912 0.09983 3.12420 D23 -2.75997 -0.00017 0.00000 0.05498 0.05490 -2.70507 D24 0.34798 0.00032 0.00000 0.09161 0.09199 0.43997 D25 -1.76911 0.00017 0.00000 -0.02234 -0.02341 -1.79253 D26 1.19499 0.00020 0.00000 -0.02434 -0.02560 1.16939 D27 -0.01161 -0.00029 0.00000 -0.02073 -0.02083 -0.03245 D28 2.95249 -0.00025 0.00000 -0.02273 -0.02302 2.92947 D29 2.72216 0.00029 0.00000 -0.00643 -0.00610 2.71606 D30 -0.59692 0.00033 0.00000 -0.00844 -0.00829 -0.60521 D31 -1.25978 -0.00008 0.00000 0.10016 0.10155 -1.15823 D32 2.90340 0.00019 0.00000 0.09851 0.09959 3.00299 D33 0.89420 -0.00001 0.00000 0.09773 0.09823 0.99244 D34 0.43339 -0.00041 0.00000 0.10652 0.10672 0.54012 D35 -1.68661 -0.00014 0.00000 0.10487 0.10477 -1.58185 D36 2.58738 -0.00035 0.00000 0.10409 0.10341 2.69078 D37 -3.09226 0.00014 0.00000 0.10964 0.11032 -2.98194 D38 1.07092 0.00041 0.00000 0.10799 0.10836 1.17928 D39 -0.93827 0.00021 0.00000 0.10721 0.10700 -0.83127 D40 0.81279 0.00087 0.00000 0.12689 0.12576 0.93856 D41 2.79316 0.00033 0.00000 0.10734 0.10625 2.89941 D42 -1.41549 0.00129 0.00000 0.15225 0.15151 -1.26398 D43 2.93749 0.00042 0.00000 0.09489 0.09452 3.03201 D44 -1.36533 -0.00011 0.00000 0.07535 0.07501 -1.29033 D45 0.70921 0.00085 0.00000 0.12025 0.12026 0.82947 D46 -1.27068 -0.00013 0.00000 0.07471 0.07477 -1.19591 D47 0.70968 -0.00066 0.00000 0.05517 0.05527 0.76495 D48 2.78423 0.00030 0.00000 0.10007 0.10052 2.88475 D49 -1.18678 0.00002 0.00000 -0.01875 -0.01767 -1.20445 D50 1.80701 -0.00013 0.00000 -0.02430 -0.02362 1.78339 D51 -2.94322 -0.00036 0.00000 -0.02195 -0.02187 -2.96509 D52 0.05058 -0.00051 0.00000 -0.02750 -0.02783 0.02275 D53 0.61304 0.00048 0.00000 -0.02942 -0.02991 0.58313 D54 -2.67635 0.00033 0.00000 -0.03497 -0.03587 -2.71222 D55 3.10734 0.00120 0.00000 0.15681 0.15493 -3.02091 D56 -1.15002 0.00083 0.00000 0.14278 0.14161 -1.00841 D57 1.02214 0.00070 0.00000 0.13946 0.13710 1.15924 D58 1.35977 0.00001 0.00000 0.14543 0.14590 1.50566 D59 -2.89759 -0.00036 0.00000 0.13139 0.13257 -2.76502 D60 -0.72543 -0.00049 0.00000 0.12807 0.12807 -0.59736 D61 -1.38293 0.00087 0.00000 0.14345 0.14295 -1.23998 D62 0.64290 0.00050 0.00000 0.12942 0.12963 0.77253 D63 2.81505 0.00036 0.00000 0.12610 0.12512 2.94018 D64 -0.05308 -0.00007 0.00000 0.04735 0.04672 -0.00636 D65 3.07659 0.00032 0.00000 0.08863 0.08776 -3.11883 D66 -2.05473 0.00061 0.00000 0.08972 0.09206 -1.96267 D67 1.07494 0.00100 0.00000 0.13100 0.13311 1.20805 D68 2.58057 -0.00034 0.00000 0.04828 0.04821 2.62878 D69 -0.57295 0.00005 0.00000 0.08955 0.08926 -0.48369 D70 0.05847 -0.00016 0.00000 -0.01879 -0.01931 0.03916 D71 -2.93572 0.00000 0.00000 -0.01387 -0.01401 -2.94973 D72 3.02295 -0.00011 0.00000 -0.02105 -0.02172 3.00123 D73 0.02876 0.00005 0.00000 -0.01612 -0.01642 0.01234 D74 0.20505 -0.00042 0.00000 -0.17050 -0.17060 0.03445 D75 2.31233 -0.00072 0.00000 -0.17562 -0.17561 2.13671 D76 -1.94496 -0.00064 0.00000 -0.18337 -0.18270 -2.12766 D77 -1.86796 0.00003 0.00000 -0.18118 -0.18131 -2.04928 D78 0.23932 -0.00027 0.00000 -0.18630 -0.18633 0.05299 D79 2.26521 -0.00019 0.00000 -0.19405 -0.19341 2.07180 D80 2.37668 -0.00024 0.00000 -0.16788 -0.16873 2.20795 D81 -1.79923 -0.00054 0.00000 -0.17299 -0.17375 -1.97297 D82 0.22667 -0.00046 0.00000 -0.18074 -0.18083 0.04584 D83 0.04978 -0.00039 0.00000 -0.03271 -0.03312 0.01666 D84 -3.06531 -0.00077 0.00000 -0.06124 -0.06237 -3.12768 D85 0.00079 0.00030 0.00000 -0.00833 -0.00753 -0.00674 D86 -3.13140 -0.00001 0.00000 -0.04096 -0.03973 3.11205 Item Value Threshold Converged? Maximum Force 0.005170 0.000450 NO RMS Force 0.000766 0.000300 NO Maximum Displacement 0.448919 0.001800 NO RMS Displacement 0.106843 0.001200 NO Predicted change in Energy=-4.337076D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.218989 -0.969946 -0.378044 2 6 0 0.897087 -0.535603 -0.419229 3 6 0 -0.426600 1.768381 0.115633 4 6 0 -1.904397 0.190204 0.028133 5 6 0 0.730115 0.398238 -1.450101 6 1 0 0.994947 0.134732 -2.484110 7 6 0 0.025533 1.578082 -1.183513 8 1 0 -0.280490 2.246640 -2.000026 9 1 0 -1.124066 2.597200 0.320813 10 1 0 1.266014 -1.549732 -0.643547 11 6 0 0.344377 1.266091 1.271072 12 1 0 1.100677 2.057130 1.538964 13 1 0 -0.317089 1.151457 2.172591 14 6 0 1.070257 -0.046507 0.979711 15 1 0 2.173740 0.085717 1.158319 16 1 0 0.729190 -0.827361 1.712357 17 6 0 -1.196270 -1.912847 0.775940 18 8 0 -1.844105 -1.293696 1.866052 19 6 0 -2.291173 -0.019100 1.446778 20 8 0 -0.756795 -3.037598 0.958528 21 8 0 -2.903986 0.627874 2.280975 22 1 0 -2.505939 0.824788 -0.628052 23 1 0 -1.156474 -1.372910 -1.391575 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.160585 0.000000 3 C 2.893101 2.710455 0.000000 4 C 1.407377 2.928351 2.163835 0.000000 5 C 2.611559 1.400941 2.380504 3.028053 0.000000 6 H 3.249206 2.173167 3.383528 3.836748 1.099430 7 C 2.947891 2.410685 1.388674 2.668130 1.399835 8 H 3.722638 3.409763 2.173957 3.313522 2.177230 9 H 3.636199 3.800944 1.102496 2.547196 3.377803 10 H 2.565518 1.102217 3.801469 3.678319 2.175386 11 C 3.188033 2.531543 1.477071 2.785572 2.882143 12 H 4.268367 3.255493 2.107563 3.846880 3.438568 13 H 3.437952 3.322337 2.150271 2.835887 3.845500 14 C 2.817247 1.492057 2.506198 3.132107 2.493488 15 H 3.871103 2.122390 3.268076 4.233135 2.997595 16 H 2.861032 2.158001 3.259333 3.287526 3.391642 17 C 1.490388 2.776216 3.818355 2.341684 3.742637 18 O 2.351925 3.648472 3.801263 2.362952 4.526160 19 C 2.320272 3.730115 2.905799 1.485247 4.206454 20 O 2.505041 3.300534 4.890495 3.549836 4.451670 21 O 3.530244 4.805511 3.482371 2.503205 5.213478 22 H 2.222569 3.670812 2.401476 1.093220 3.365970 23 H 1.092489 2.421498 3.559789 2.240152 2.588360 6 7 8 9 10 6 H 0.000000 7 C 2.171308 0.000000 8 H 2.514206 1.098778 0.000000 9 H 4.292034 2.150156 2.494154 0.000000 10 H 2.509695 3.407870 4.317887 4.882572 0.000000 11 C 3.975501 2.494792 3.471601 2.197991 3.527611 12 H 4.460036 2.966025 3.803681 2.593270 4.219021 13 H 4.943686 3.400416 4.314104 2.484042 4.211088 14 C 3.469376 2.900047 3.995231 3.498340 2.221029 15 H 3.828739 3.510858 4.546205 4.229005 2.597186 16 H 4.313534 3.829798 4.924502 4.135041 2.521959 17 C 4.429665 4.185552 5.083894 4.533528 2.865246 18 O 5.387442 4.587211 5.470414 4.247975 4.004557 19 C 5.125829 3.851823 4.588778 3.078142 4.400667 20 O 4.998403 5.148289 6.074791 5.682650 2.978614 21 O 6.176642 4.635477 5.275425 3.299787 5.539286 22 H 4.022105 2.698951 2.976004 2.439541 4.457153 23 H 2.845211 3.185715 3.773421 4.323782 2.541507 11 12 13 14 15 11 C 0.000000 12 H 1.126720 0.000000 13 H 1.124017 1.797716 0.000000 14 C 1.527975 2.176919 2.186964 0.000000 15 H 2.180038 2.276582 2.892884 1.125637 0.000000 16 H 2.173788 2.913477 2.285221 1.123756 1.796494 17 C 3.567127 4.649611 3.480453 2.943109 3.936678 18 O 3.419936 4.472891 2.899055 3.291593 4.306593 19 C 2.937466 3.977923 2.407076 3.393834 4.475448 20 O 4.453314 5.453747 4.383546 3.505024 4.287545 21 O 3.461082 4.316327 2.641576 4.235880 5.228536 22 H 3.453364 4.384325 3.569507 4.016619 5.063274 23 H 4.038139 5.044597 4.447502 3.512928 4.440706 16 17 18 19 20 16 H 0.000000 17 C 2.400532 0.000000 18 O 2.619721 1.411164 0.000000 19 C 3.137899 2.288037 1.414304 0.000000 20 O 2.767952 1.221287 2.246562 3.421116 0.000000 21 O 3.954871 3.411259 2.233370 1.220655 4.449156 22 H 4.321246 3.343811 3.338646 2.250154 4.527115 23 H 3.672566 2.234108 3.330352 3.343141 2.907561 21 22 23 21 O 0.000000 22 H 2.942730 0.000000 23 H 4.532611 2.689591 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.285688 0.700842 -1.068915 2 6 0 -1.287826 1.370350 0.251669 3 6 0 -1.468377 -1.324380 0.022765 4 6 0 0.281834 -0.706380 -1.089449 5 6 0 -2.276688 0.831558 -0.581692 6 1 0 -2.862111 1.487479 -1.241838 7 6 0 -2.356657 -0.559004 -0.721261 8 1 0 -2.992661 -1.010522 -1.495176 9 1 0 -1.389599 -2.403759 -0.187549 10 1 0 -1.070224 2.450612 0.227884 11 6 0 -1.026138 -0.889037 1.363153 12 1 0 -1.789592 -1.258876 2.104676 13 1 0 -0.056520 -1.383664 1.643508 14 6 0 -0.898478 0.628603 1.486357 15 1 0 -1.555885 0.995095 2.323351 16 1 0 0.154036 0.887558 1.782981 17 6 0 1.436569 1.140788 -0.230358 18 8 0 2.089913 -0.008821 0.262513 19 6 0 1.419820 -1.147153 -0.242889 20 8 0 1.896860 2.223364 0.097826 21 8 0 1.894919 -2.225732 0.074836 22 1 0 -0.064228 -1.319992 -1.925422 23 1 0 -0.085227 1.368462 -1.850093 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2237718 0.8782560 0.6706511 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.4271801626 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Y3 Computational\Diels_Alder\exo_new_tsberny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996985 0.050836 -0.004243 -0.058471 Ang= 8.90 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.491578206922E-01 A.U. after 15 cycles NFock= 14 Conv=0.90D-08 -V/T= 0.9990 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 0.004005370 -0.009248175 -0.001985161 2 6 -0.003362217 0.009954639 -0.002219568 3 6 -0.011861891 0.007665026 0.000634669 4 6 0.000531429 0.000384198 -0.004301607 5 6 -0.001092570 -0.001977853 0.000291790 6 1 0.000012173 -0.000067094 -0.000288115 7 6 0.007841406 -0.008182950 -0.003256806 8 1 0.000214770 -0.000145047 0.000081613 9 1 -0.000701372 0.000866054 0.001722416 10 1 0.000154472 0.000573435 0.001311037 11 6 0.008618476 -0.005102294 0.003331853 12 1 0.000675689 -0.000480317 0.000288818 13 1 0.000090775 -0.000341091 -0.000219432 14 6 -0.000302950 -0.000014084 0.001615325 15 1 -0.000229217 0.000930590 -0.000412531 16 1 0.000313526 -0.000946863 -0.000193158 17 6 -0.001755270 0.004338324 0.001430961 18 8 0.000843548 -0.000592680 -0.000622924 19 6 -0.001461817 -0.002837332 0.002780904 20 8 -0.001963937 0.003130347 0.000827630 21 8 0.001129005 -0.000036498 -0.000527012 22 1 -0.000424314 0.000874099 0.001015397 23 1 -0.001275086 0.001255565 -0.001306099 ------------------------------------------------------------------- Cartesian Forces: Max 0.011861891 RMS 0.003348366 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007525060 RMS 0.001460676 Search for a saddle point. Step number 18 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07662 0.00118 0.00488 0.00879 0.01014 Eigenvalues --- 0.01116 0.01561 0.01675 0.01842 0.02174 Eigenvalues --- 0.02220 0.02760 0.02963 0.03125 0.03249 Eigenvalues --- 0.03480 0.03594 0.03682 0.03829 0.04001 Eigenvalues --- 0.04158 0.04284 0.04432 0.04835 0.06158 Eigenvalues --- 0.06426 0.06742 0.07159 0.07399 0.08271 Eigenvalues --- 0.09363 0.09462 0.09834 0.10255 0.11409 Eigenvalues --- 0.12295 0.13925 0.14907 0.17086 0.20656 Eigenvalues --- 0.23583 0.28224 0.29050 0.30424 0.32358 Eigenvalues --- 0.38270 0.39527 0.39785 0.40009 0.40061 Eigenvalues --- 0.40401 0.40659 0.41010 0.41113 0.42035 Eigenvalues --- 0.44263 0.45338 0.46718 0.56846 0.80372 Eigenvalues --- 0.83541 0.94443 0.96282 Eigenvectors required to have negative eigenvalues: R8 R1 R15 D17 D54 1 0.59082 0.56868 0.19521 0.14414 -0.12034 D29 D53 D23 R5 D15 1 0.11635 -0.11263 -0.11133 -0.10675 -0.09907 RFO step: Lambda0=1.425604695D-05 Lambda=-3.21137125D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05973415 RMS(Int)= 0.00156984 Iteration 2 RMS(Cart)= 0.00207273 RMS(Int)= 0.00049679 Iteration 3 RMS(Cart)= 0.00000217 RMS(Int)= 0.00049679 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00049679 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.08291 0.00122 0.00000 0.04106 0.04122 4.12413 R2 2.65956 0.00193 0.00000 0.00488 0.00488 2.66443 R3 2.81643 -0.00119 0.00000 -0.00389 -0.00388 2.81255 R4 2.06451 0.00068 0.00000 0.00006 0.00006 2.06457 R5 2.64739 -0.00419 0.00000 -0.01711 -0.01747 2.62992 R6 2.08289 -0.00074 0.00000 0.00034 0.00034 2.08323 R7 2.81958 -0.00009 0.00000 -0.00834 -0.00799 2.81159 R8 4.08906 0.00006 0.00000 0.01561 0.01560 4.10465 R9 2.62421 0.00615 0.00000 0.01237 0.01213 2.63634 R10 2.08342 0.00142 0.00000 -0.00125 -0.00125 2.08216 R11 2.79126 0.00753 0.00000 0.04358 0.04355 2.83481 R12 2.80671 0.00212 0.00000 0.01217 0.01203 2.81874 R13 2.06589 0.00013 0.00000 -0.00182 -0.00182 2.06406 R14 2.07762 0.00029 0.00000 0.00012 0.00012 2.07774 R15 2.64530 -0.00383 0.00000 -0.00661 -0.00725 2.63806 R16 2.07639 -0.00021 0.00000 0.00179 0.00179 2.07818 R17 2.12919 0.00019 0.00000 -0.00216 -0.00216 2.12704 R18 2.12408 -0.00019 0.00000 -0.00050 -0.00050 2.12358 R19 2.88745 -0.00381 0.00000 -0.01953 -0.01912 2.86833 R20 2.12715 -0.00018 0.00000 0.00112 0.00112 2.12826 R21 2.12359 0.00044 0.00000 0.00061 0.00061 2.12421 R22 2.66671 -0.00232 0.00000 -0.00115 -0.00091 2.66580 R23 2.30790 -0.00347 0.00000 -0.00272 -0.00272 2.30518 R24 2.67265 -0.00268 0.00000 -0.01433 -0.01420 2.65845 R25 2.30670 -0.00095 0.00000 -0.00040 -0.00040 2.30630 A1 1.89311 -0.00088 0.00000 -0.03179 -0.03319 1.85992 A2 1.69815 0.00173 0.00000 0.01088 0.01088 1.70904 A3 1.57122 0.00026 0.00000 0.01807 0.01807 1.58929 A4 1.88124 -0.00260 0.00000 -0.01597 -0.01632 1.86492 A5 2.21388 0.00002 0.00000 -0.02039 -0.01980 2.19409 A6 2.07613 0.00227 0.00000 0.04070 0.04050 2.11663 A7 1.60210 -0.00014 0.00000 0.00511 0.00452 1.60662 A8 1.71806 -0.00056 0.00000 -0.03093 -0.02997 1.68809 A9 1.73320 0.00178 0.00000 0.02396 0.02281 1.75601 A10 2.09838 -0.00051 0.00000 0.00882 0.00858 2.10696 A11 2.07744 0.00238 0.00000 0.02325 0.02331 2.10075 A12 2.04156 -0.00222 0.00000 -0.03049 -0.03023 2.01133 A13 1.65548 -0.00177 0.00000 -0.03838 -0.03834 1.61714 A14 1.69488 0.00009 0.00000 0.02407 0.02519 1.72007 A15 1.71135 0.00184 0.00000 0.02984 0.02839 1.73974 A16 2.07499 0.00262 0.00000 0.03494 0.03477 2.10975 A17 2.11212 -0.00343 0.00000 -0.03382 -0.03334 2.07878 A18 2.02669 0.00077 0.00000 -0.00646 -0.00677 2.01992 A19 1.85489 0.00005 0.00000 0.03468 0.03287 1.88776 A20 1.86118 -0.00015 0.00000 0.00424 0.00436 1.86555 A21 2.18126 0.00089 0.00000 0.02645 0.02666 2.20793 A22 1.81523 -0.00041 0.00000 -0.07302 -0.07206 1.74317 A23 1.54750 0.00010 0.00000 0.00899 0.00798 1.55547 A24 2.10811 -0.00062 0.00000 -0.01785 -0.01854 2.08957 A25 2.09854 0.00046 0.00000 0.01485 0.01500 2.11353 A26 2.07337 -0.00066 0.00000 -0.01817 -0.01850 2.05487 A27 2.09713 0.00033 0.00000 0.00596 0.00596 2.10308 A28 2.04603 0.00145 0.00000 0.02300 0.02276 2.06879 A29 2.11898 -0.00067 0.00000 -0.01569 -0.01565 2.10333 A30 2.10772 -0.00080 0.00000 -0.00990 -0.00994 2.09779 A31 1.87298 0.00124 0.00000 0.00067 0.00070 1.87368 A32 1.93362 0.00000 0.00000 -0.01477 -0.01447 1.91915 A33 1.97243 -0.00101 0.00000 0.01121 0.01058 1.98302 A34 1.85034 -0.00006 0.00000 0.00350 0.00341 1.85375 A35 1.90664 -0.00031 0.00000 0.00308 0.00345 1.91009 A36 1.92292 0.00022 0.00000 -0.00375 -0.00376 1.91916 A37 1.98804 0.00088 0.00000 -0.00838 -0.00863 1.97941 A38 1.87659 -0.00043 0.00000 -0.00638 -0.00637 1.87022 A39 1.92653 -0.00047 0.00000 -0.00261 -0.00259 1.92393 A40 1.91192 -0.00048 0.00000 -0.00853 -0.00848 1.90344 A41 1.90542 0.00014 0.00000 0.01844 0.01842 1.92384 A42 1.85012 0.00031 0.00000 0.00806 0.00805 1.85817 A43 1.88973 0.00316 0.00000 0.01824 0.01812 1.90785 A44 2.35166 0.00016 0.00000 0.00336 0.00340 2.35506 A45 2.04180 -0.00332 0.00000 -0.02162 -0.02159 2.02021 A46 1.88759 -0.00073 0.00000 -0.00808 -0.00804 1.87955 A47 1.90482 0.00032 0.00000 0.00224 0.00185 1.90666 A48 2.35859 -0.00036 0.00000 -0.00790 -0.00778 2.35082 A49 2.01946 0.00005 0.00000 0.00608 0.00621 2.02567 D1 -1.12932 -0.00155 0.00000 0.05897 0.05825 -1.07106 D2 3.04341 -0.00092 0.00000 0.05288 0.05232 3.09573 D3 0.96172 0.00108 0.00000 0.08690 0.08643 1.04815 D4 -3.07639 0.00081 0.00000 0.08046 0.08042 -2.99596 D5 1.09633 0.00143 0.00000 0.07437 0.07449 1.17083 D6 -0.98535 0.00344 0.00000 0.10838 0.10860 -0.87675 D7 1.12609 -0.00165 0.00000 0.03588 0.03552 1.16160 D8 -0.98438 -0.00103 0.00000 0.02979 0.02959 -0.95479 D9 -3.06606 0.00098 0.00000 0.06381 0.06369 -3.00237 D10 0.12379 -0.00093 0.00000 -0.09316 -0.09297 0.03082 D11 -1.80498 -0.00043 0.00000 -0.02756 -0.02738 -1.83236 D12 1.87015 -0.00038 0.00000 -0.04399 -0.04394 1.82621 D13 1.94497 -0.00044 0.00000 -0.10089 -0.10065 1.84431 D14 0.01619 0.00006 0.00000 -0.03529 -0.03506 -0.01887 D15 -2.59186 0.00010 0.00000 -0.05171 -0.05163 -2.64349 D16 -1.70052 -0.00054 0.00000 -0.07941 -0.07935 -1.77987 D17 2.65389 -0.00004 0.00000 -0.01381 -0.01375 2.64014 D18 0.04584 0.00001 0.00000 -0.03024 -0.03032 0.01552 D19 1.93593 -0.00106 0.00000 -0.00322 -0.00456 1.93137 D20 -1.20221 -0.00100 0.00000 0.00634 0.00525 -1.19697 D21 -0.02084 -0.00010 0.00000 0.03120 0.03140 0.01055 D22 3.12420 -0.00004 0.00000 0.04075 0.04120 -3.11778 D23 -2.70507 0.00060 0.00000 0.03063 0.03060 -2.67447 D24 0.43997 0.00066 0.00000 0.04018 0.04041 0.48038 D25 -1.79253 0.00095 0.00000 0.02992 0.02911 -1.76342 D26 1.16939 0.00173 0.00000 0.04712 0.04578 1.21517 D27 -0.03245 0.00014 0.00000 -0.00182 -0.00200 -0.03445 D28 2.92947 0.00092 0.00000 0.01538 0.01467 2.94414 D29 2.71606 -0.00137 0.00000 -0.00405 -0.00387 2.71219 D30 -0.60521 -0.00060 0.00000 0.01316 0.01280 -0.59240 D31 -1.15823 -0.00041 0.00000 0.00069 0.00116 -1.15707 D32 3.00299 -0.00006 0.00000 0.02146 0.02170 3.02470 D33 0.99244 0.00006 0.00000 0.01682 0.01705 1.00949 D34 0.54012 0.00102 0.00000 0.02606 0.02620 0.56632 D35 -1.58185 0.00137 0.00000 0.04683 0.04675 -1.53510 D36 2.69078 0.00149 0.00000 0.04219 0.04210 2.73288 D37 -2.98194 -0.00010 0.00000 0.03218 0.03230 -2.94964 D38 1.17928 0.00025 0.00000 0.05295 0.05284 1.23213 D39 -0.83127 0.00036 0.00000 0.04831 0.04819 -0.78308 D40 0.93856 -0.00143 0.00000 0.06591 0.06717 1.00572 D41 2.89941 -0.00174 0.00000 0.05360 0.05336 2.95277 D42 -1.26398 -0.00241 0.00000 0.02842 0.02872 -1.23525 D43 3.03201 0.00092 0.00000 0.09830 0.09905 3.13105 D44 -1.29033 0.00060 0.00000 0.08599 0.08524 -1.20508 D45 0.82947 -0.00006 0.00000 0.06081 0.06060 0.89008 D46 -1.19591 0.00214 0.00000 0.10348 0.10506 -1.09085 D47 0.76495 0.00182 0.00000 0.09117 0.09125 0.85620 D48 2.88475 0.00115 0.00000 0.06599 0.06661 2.95136 D49 -1.20445 -0.00020 0.00000 0.01599 0.01686 -1.18759 D50 1.78339 -0.00046 0.00000 -0.00373 -0.00343 1.77996 D51 -2.96509 0.00021 0.00000 0.00357 0.00412 -2.96097 D52 0.02275 -0.00005 0.00000 -0.01615 -0.01617 0.00658 D53 0.58313 0.00011 0.00000 0.01965 0.02033 0.60345 D54 -2.71222 -0.00015 0.00000 -0.00007 0.00004 -2.71218 D55 -3.02091 -0.00130 0.00000 -0.00489 -0.00555 -3.02647 D56 -1.00841 -0.00067 0.00000 -0.00808 -0.00864 -1.01705 D57 1.15924 -0.00113 0.00000 -0.01605 -0.01692 1.14233 D58 1.50566 0.00052 0.00000 0.03060 0.03096 1.53662 D59 -2.76502 0.00115 0.00000 0.02741 0.02787 -2.73715 D60 -0.59736 0.00069 0.00000 0.01945 0.01959 -0.57777 D61 -1.23998 -0.00002 0.00000 0.03683 0.03667 -1.20331 D62 0.77253 0.00061 0.00000 0.03364 0.03358 0.80610 D63 2.94018 0.00014 0.00000 0.02567 0.02530 2.96548 D64 -0.00636 -0.00006 0.00000 0.02787 0.02785 0.02149 D65 -3.11883 -0.00056 0.00000 0.00817 0.00799 -3.11084 D66 -1.96267 0.00012 0.00000 0.01852 0.01979 -1.94288 D67 1.20805 -0.00038 0.00000 -0.00119 -0.00008 1.20798 D68 2.62878 0.00045 0.00000 0.05947 0.05915 2.68793 D69 -0.48369 -0.00005 0.00000 0.03976 0.03929 -0.44440 D70 0.03916 -0.00113 0.00000 -0.04938 -0.04951 -0.01035 D71 -2.94973 -0.00088 0.00000 -0.02922 -0.02874 -2.97846 D72 3.00123 -0.00034 0.00000 -0.03125 -0.03196 2.96926 D73 0.01234 -0.00009 0.00000 -0.01109 -0.01119 0.00114 D74 0.03445 0.00081 0.00000 -0.02394 -0.02411 0.01033 D75 2.13671 0.00050 0.00000 -0.04394 -0.04388 2.09283 D76 -2.12766 0.00069 0.00000 -0.02868 -0.02862 -2.15628 D77 -2.04928 0.00011 0.00000 -0.03406 -0.03427 -2.08355 D78 0.05299 -0.00020 0.00000 -0.05406 -0.05404 -0.00105 D79 2.07180 -0.00001 0.00000 -0.03881 -0.03878 2.03302 D80 2.20795 0.00024 0.00000 -0.03795 -0.03824 2.16971 D81 -1.97297 -0.00008 0.00000 -0.05795 -0.05801 -2.03098 D82 0.04584 0.00012 0.00000 -0.04269 -0.04274 0.00309 D83 0.01666 0.00008 0.00000 -0.01327 -0.01372 0.00294 D84 -3.12768 0.00004 0.00000 -0.02085 -0.02139 3.13412 D85 -0.00674 0.00001 0.00000 -0.00832 -0.00805 -0.01479 D86 3.11205 0.00039 0.00000 0.00685 0.00742 3.11947 Item Value Threshold Converged? Maximum Force 0.007525 0.000450 NO RMS Force 0.001461 0.000300 NO Maximum Displacement 0.277886 0.001800 NO RMS Displacement 0.059792 0.001200 NO Predicted change in Energy=-1.933871D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.221684 -1.019372 -0.387400 2 6 0 0.900742 -0.514179 -0.441600 3 6 0 -0.447665 1.758687 0.158800 4 6 0 -1.907679 0.163087 -0.042170 5 6 0 0.705009 0.414263 -1.459688 6 1 0 0.942707 0.169461 -2.504894 7 6 0 0.015740 1.586959 -1.145826 8 1 0 -0.296227 2.275725 -1.944369 9 1 0 -1.136863 2.580685 0.410518 10 1 0 1.269034 -1.528385 -0.667500 11 6 0 0.363224 1.216523 1.298481 12 1 0 1.099966 2.013952 1.595541 13 1 0 -0.296074 1.049545 2.193056 14 6 0 1.110309 -0.060606 0.959823 15 1 0 2.215198 0.113912 1.090799 16 1 0 0.829343 -0.877573 1.678976 17 6 0 -1.197736 -1.875367 0.829912 18 8 0 -1.872631 -1.214968 1.877963 19 6 0 -2.328082 0.020128 1.381814 20 8 0 -0.731452 -2.968350 1.105579 21 8 0 -2.959709 0.712128 2.163904 22 1 0 -2.485464 0.799446 -0.716137 23 1 0 -1.164442 -1.454464 -1.387912 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.182395 0.000000 3 C 2.935141 2.710093 0.000000 4 C 1.409958 2.916412 2.172089 0.000000 5 C 2.630068 1.391696 2.399090 2.983049 0.000000 6 H 3.252951 2.174007 3.399123 3.766928 1.099493 7 C 2.983185 2.386199 1.395093 2.635338 1.396000 8 H 3.760092 3.387420 2.171078 3.267779 2.168509 9 H 3.688398 3.802120 1.101833 2.577569 3.403460 10 H 2.557582 1.102399 3.799299 3.652892 2.172457 11 C 3.217663 2.512397 1.500118 2.839730 2.892737 12 H 4.303856 3.252858 2.127098 3.892779 3.471227 13 H 3.434520 3.289227 2.159643 2.894704 3.840350 14 C 2.858747 1.487828 2.525618 3.187833 2.498759 15 H 3.909164 2.114365 3.265692 4.275996 2.979238 16 H 2.914915 2.152672 3.300235 3.396558 3.396397 17 C 1.488338 2.805920 3.770855 2.328055 3.755677 18 O 2.365135 3.682809 3.718693 2.363721 4.520900 19 C 2.331265 3.746416 2.838014 1.491613 4.174819 20 O 2.503563 3.328780 4.829266 3.536487 4.481751 21 O 3.539488 4.816177 3.380250 2.504990 5.162295 22 H 2.239042 3.642440 2.416254 1.092255 3.298537 23 H 1.092522 2.458582 3.637366 2.231567 2.644266 6 7 8 9 10 6 H 0.000000 7 C 2.171551 0.000000 8 H 2.507089 1.099724 0.000000 9 H 4.317202 2.176738 2.518960 0.000000 10 H 2.522932 3.391889 4.307167 4.882102 0.000000 11 C 3.987204 2.496518 3.474601 2.213520 3.495725 12 H 4.498939 2.978752 3.814294 2.594006 4.206910 13 H 4.937596 3.396200 4.315298 2.495747 4.156689 14 C 3.476389 2.888998 3.983857 3.511116 2.197213 15 H 3.814620 3.465541 4.493654 4.217114 2.585339 16 H 4.314383 3.836063 4.933440 4.175464 2.474436 17 C 4.459119 4.166985 5.073551 4.476158 2.906475 18 O 5.390010 4.534319 5.411120 4.135424 4.055573 19 C 5.082013 3.786480 4.503293 2.986448 4.420048 20 O 5.067956 5.135949 6.082099 5.607072 3.036323 21 O 6.109092 4.535740 5.139735 3.144620 5.560487 22 H 3.917765 2.657222 2.912166 2.502176 4.417852 23 H 2.885283 3.271344 3.870110 4.417865 2.538949 11 12 13 14 15 11 C 0.000000 12 H 1.125579 0.000000 13 H 1.123753 1.798898 0.000000 14 C 1.517856 2.169802 2.175135 0.000000 15 H 2.165338 2.260234 2.897734 1.126229 0.000000 16 H 2.178826 2.905360 2.290115 1.124081 1.802662 17 C 3.495130 4.581749 3.350562 2.938929 3.958966 18 O 3.353654 4.397957 2.777200 3.327682 4.369885 19 C 2.946427 3.971465 2.418030 3.465130 4.553557 20 O 4.329976 5.330806 4.185170 3.445041 4.264189 21 O 3.470627 4.301017 2.685079 4.314160 5.318747 22 H 3.513923 4.435559 3.649573 4.059324 5.082439 23 H 4.084683 5.104747 4.455048 3.553757 4.475017 16 17 18 19 20 16 H 0.000000 17 C 2.413618 0.000000 18 O 2.730219 1.410681 0.000000 19 C 3.295983 2.274902 1.406791 0.000000 20 O 2.671370 1.219847 2.230071 3.399490 0.000000 21 O 4.137538 3.402824 2.230964 1.220443 4.430699 22 H 4.420057 3.347109 3.341076 2.243548 4.537786 23 H 3.703212 2.257656 3.350348 3.346619 2.949038 21 22 23 21 O 0.000000 22 H 2.920132 0.000000 23 H 4.531280 2.697497 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.296150 0.703819 -1.122081 2 6 0 -1.353198 1.348178 0.153577 3 6 0 -1.380709 -1.361540 0.117874 4 6 0 0.290257 -0.706027 -1.105295 5 6 0 -2.292457 0.717814 -0.657135 6 1 0 -2.893424 1.288643 -1.379546 7 6 0 -2.308478 -0.678048 -0.668490 8 1 0 -2.923377 -1.218157 -1.403046 9 1 0 -1.243387 -2.449765 0.013264 10 1 0 -1.169273 2.431501 0.064880 11 6 0 -0.971690 -0.777332 1.437631 12 1 0 -1.701958 -1.148165 2.209719 13 1 0 0.034063 -1.177751 1.739200 14 6 0 -0.950222 0.740318 1.450399 15 1 0 -1.672913 1.111790 2.230219 16 1 0 0.065957 1.112088 1.754907 17 6 0 1.416497 1.141079 -0.245282 18 8 0 2.074098 0.005587 0.272637 19 6 0 1.425712 -1.133791 -0.237730 20 8 0 1.859253 2.219583 0.113639 21 8 0 1.891011 -2.210975 0.097907 22 1 0 -0.058405 -1.363909 -1.904448 23 1 0 -0.063337 1.333357 -1.939427 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2183824 0.8834695 0.6788462 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.7295432061 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Y3 Computational\Diels_Alder\exo_new_tsberny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999741 0.020521 0.001837 -0.009702 Ang= 2.61 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.500924435802E-01 A.U. after 15 cycles NFock= 14 Conv=0.77D-08 -V/T= 0.9989 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 -0.001377309 0.002978917 0.002882720 2 6 0.001365925 -0.004384900 -0.001712342 3 6 0.007722918 -0.003252850 0.003330711 4 6 -0.002407898 -0.001658136 0.002122847 5 6 0.001049428 -0.000039310 0.000975737 6 1 -0.000135226 -0.000174517 0.000195802 7 6 -0.003163617 0.003591386 0.001031603 8 1 -0.000064337 0.000106919 -0.000108876 9 1 -0.000249252 -0.000843409 -0.000297628 10 1 0.000295760 -0.000159002 -0.000857688 11 6 -0.006199927 0.004242948 -0.003216855 12 1 -0.000019184 0.000113070 -0.000514853 13 1 -0.000266279 0.000183231 0.000093264 14 6 0.000441616 0.000297457 -0.000814722 15 1 0.000276772 -0.000395538 0.000262868 16 1 0.000126218 0.000099560 0.000193201 17 6 0.000051700 -0.000148788 -0.000467131 18 8 0.000973826 -0.000583667 -0.001560054 19 6 -0.000198970 0.001853196 -0.001508203 20 8 0.000445082 -0.002188435 -0.000341768 21 8 -0.000312816 0.000802354 0.000269300 22 1 0.000362320 -0.000155725 -0.000849293 23 1 0.001283250 -0.000284759 0.000891360 ------------------------------------------------------------------- Cartesian Forces: Max 0.007722918 RMS 0.001914304 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006495347 RMS 0.000828309 Search for a saddle point. Step number 19 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07870 -0.00073 0.00171 0.00897 0.01015 Eigenvalues --- 0.01185 0.01539 0.01671 0.01839 0.02165 Eigenvalues --- 0.02214 0.02796 0.02984 0.03119 0.03436 Eigenvalues --- 0.03492 0.03609 0.03793 0.03920 0.03990 Eigenvalues --- 0.04179 0.04288 0.04436 0.04879 0.06182 Eigenvalues --- 0.06428 0.06785 0.07189 0.07430 0.08304 Eigenvalues --- 0.09372 0.09486 0.09837 0.10280 0.11469 Eigenvalues --- 0.12458 0.14327 0.14904 0.17153 0.20875 Eigenvalues --- 0.23769 0.28300 0.29387 0.30475 0.32520 Eigenvalues --- 0.38330 0.39539 0.39789 0.40020 0.40066 Eigenvalues --- 0.40416 0.40685 0.41022 0.41129 0.42058 Eigenvalues --- 0.44263 0.45396 0.46730 0.56848 0.80517 Eigenvalues --- 0.84001 0.94447 0.96332 Eigenvectors required to have negative eigenvalues: R1 R8 R15 D17 D29 1 0.59022 0.58544 0.19502 0.14248 0.11703 D54 D23 R5 D53 D15 1 -0.11598 -0.11328 -0.10796 -0.10566 -0.09795 RFO step: Lambda0=2.131321135D-05 Lambda=-1.65937099D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.12291602 RMS(Int)= 0.00805462 Iteration 2 RMS(Cart)= 0.01083441 RMS(Int)= 0.00255538 Iteration 3 RMS(Cart)= 0.00007730 RMS(Int)= 0.00255473 Iteration 4 RMS(Cart)= 0.00000020 RMS(Int)= 0.00255473 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.12413 0.00012 0.00000 0.01052 0.01031 4.13444 R2 2.66443 -0.00024 0.00000 -0.00008 -0.00084 2.66359 R3 2.81255 -0.00078 0.00000 -0.00958 -0.00975 2.80280 R4 2.06457 -0.00064 0.00000 -0.00080 -0.00080 2.06377 R5 2.62992 0.00014 0.00000 -0.00193 -0.00164 2.62828 R6 2.08323 0.00042 0.00000 -0.00134 -0.00134 2.08189 R7 2.81159 0.00065 0.00000 0.00474 0.00494 2.81653 R8 4.10465 0.00078 0.00000 -0.01899 -0.01944 4.08521 R9 2.63634 -0.00174 0.00000 -0.00397 -0.00369 2.63265 R10 2.08216 -0.00054 0.00000 0.00166 0.00166 2.08382 R11 2.83481 -0.00650 0.00000 -0.06235 -0.06215 2.77266 R12 2.81874 -0.00189 0.00000 -0.01600 -0.01564 2.80309 R13 2.06406 0.00024 0.00000 0.00133 0.00133 2.06539 R14 2.07774 -0.00018 0.00000 0.00036 0.00036 2.07810 R15 2.63806 0.00203 0.00000 0.00707 0.00767 2.64573 R16 2.07818 0.00016 0.00000 -0.00109 -0.00109 2.07708 R17 2.12704 -0.00007 0.00000 0.00349 0.00349 2.13053 R18 2.12358 0.00020 0.00000 0.00176 0.00176 2.12535 R19 2.86833 0.00286 0.00000 0.02340 0.02389 2.89222 R20 2.12826 0.00024 0.00000 0.00119 0.00119 2.12945 R21 2.12421 0.00002 0.00000 -0.00169 -0.00169 2.12251 R22 2.66580 -0.00030 0.00000 -0.00660 -0.00702 2.65878 R23 2.30518 0.00205 0.00000 0.00482 0.00482 2.31000 R24 2.65845 0.00157 0.00000 0.01510 0.01501 2.67346 R25 2.30630 0.00079 0.00000 0.00063 0.00063 2.30694 A1 1.85992 0.00052 0.00000 0.01825 0.00580 1.86572 A2 1.70904 0.00010 0.00000 0.09380 0.09732 1.80636 A3 1.58929 -0.00071 0.00000 -0.08238 -0.07648 1.51281 A4 1.86492 0.00095 0.00000 0.00209 0.00289 1.86781 A5 2.19409 0.00004 0.00000 0.01034 0.00994 2.20403 A6 2.11663 -0.00096 0.00000 -0.02043 -0.02013 2.09650 A7 1.60662 0.00035 0.00000 0.03768 0.03452 1.64115 A8 1.68809 0.00042 0.00000 0.00231 0.00694 1.69503 A9 1.75601 -0.00103 0.00000 -0.06050 -0.06314 1.69287 A10 2.10696 0.00025 0.00000 -0.00016 -0.00063 2.10633 A11 2.10075 -0.00145 0.00000 -0.01370 -0.01235 2.08839 A12 2.01133 0.00128 0.00000 0.02071 0.02015 2.03149 A13 1.61714 0.00041 0.00000 -0.04215 -0.04527 1.57187 A14 1.72007 -0.00039 0.00000 -0.03010 -0.02590 1.69417 A15 1.73974 -0.00015 0.00000 0.06163 0.05851 1.79825 A16 2.10975 -0.00092 0.00000 -0.00942 -0.01058 2.09917 A17 2.07878 0.00135 0.00000 0.02214 0.02376 2.10255 A18 2.01992 -0.00037 0.00000 -0.00746 -0.00754 2.01238 A19 1.88776 -0.00023 0.00000 -0.01237 -0.02449 1.86327 A20 1.86555 0.00043 0.00000 0.01136 0.01058 1.87612 A21 2.20793 -0.00039 0.00000 -0.02971 -0.03002 2.17790 A22 1.74317 -0.00022 0.00000 -0.11522 -0.11001 1.63316 A23 1.55547 0.00014 0.00000 0.07118 0.07678 1.63226 A24 2.08957 0.00010 0.00000 0.04123 0.04224 2.13180 A25 2.11353 -0.00040 0.00000 -0.01321 -0.01276 2.10078 A26 2.05487 0.00034 0.00000 0.01883 0.01799 2.07286 A27 2.10308 0.00001 0.00000 -0.00654 -0.00650 2.09659 A28 2.06879 -0.00040 0.00000 -0.02182 -0.02286 2.04592 A29 2.10333 0.00024 0.00000 0.01612 0.01669 2.12003 A30 2.09779 0.00017 0.00000 0.00428 0.00434 2.10212 A31 1.87368 -0.00060 0.00000 -0.00766 -0.00749 1.86619 A32 1.91915 -0.00016 0.00000 0.01297 0.01333 1.93248 A33 1.98302 0.00060 0.00000 0.00325 0.00230 1.98532 A34 1.85375 0.00021 0.00000 0.00512 0.00500 1.85875 A35 1.91009 -0.00010 0.00000 -0.01347 -0.01163 1.89846 A36 1.91916 0.00001 0.00000 -0.00045 -0.00181 1.91735 A37 1.97941 -0.00035 0.00000 -0.00414 -0.00505 1.97436 A38 1.87022 0.00020 0.00000 0.00702 0.00726 1.87748 A39 1.92393 0.00013 0.00000 0.00452 0.00487 1.92881 A40 1.90344 0.00025 0.00000 -0.00208 -0.00023 1.90321 A41 1.92384 0.00002 0.00000 0.00395 0.00270 1.92654 A42 1.85817 -0.00024 0.00000 -0.00973 -0.00989 1.84828 A43 1.90785 -0.00137 0.00000 -0.00943 -0.00981 1.89804 A44 2.35506 -0.00007 0.00000 -0.00289 -0.00280 2.35226 A45 2.02021 0.00144 0.00000 0.01253 0.01265 2.03286 A46 1.87955 0.00106 0.00000 0.01407 0.01385 1.89340 A47 1.90666 -0.00107 0.00000 -0.01846 -0.01809 1.88858 A48 2.35082 0.00007 0.00000 0.00354 0.00334 2.35416 A49 2.02567 0.00100 0.00000 0.01498 0.01478 2.04045 D1 -1.07106 0.00100 0.00000 0.22594 0.22684 -0.84422 D2 3.09573 0.00064 0.00000 0.21982 0.22050 -2.96695 D3 1.04815 -0.00057 0.00000 0.21147 0.21173 1.25988 D4 -2.99596 -0.00020 0.00000 0.18441 0.18305 -2.81291 D5 1.17083 -0.00056 0.00000 0.17829 0.17671 1.34754 D6 -0.87675 -0.00177 0.00000 0.16994 0.16795 -0.70881 D7 1.16160 0.00089 0.00000 0.20945 0.21080 1.37240 D8 -0.95479 0.00053 0.00000 0.20334 0.20446 -0.75033 D9 -3.00237 -0.00068 0.00000 0.19498 0.19569 -2.80668 D10 0.03082 -0.00038 0.00000 -0.24989 -0.24844 -0.21762 D11 -1.83236 -0.00022 0.00000 -0.11930 -0.11995 -1.95231 D12 1.82621 -0.00059 0.00000 -0.17965 -0.18167 1.64454 D13 1.84431 0.00029 0.00000 -0.13772 -0.13563 1.70868 D14 -0.01887 0.00045 0.00000 -0.00713 -0.00713 -0.02600 D15 -2.64349 0.00009 0.00000 -0.06748 -0.06885 -2.71234 D16 -1.77987 0.00012 0.00000 -0.16076 -0.15696 -1.93683 D17 2.64014 0.00028 0.00000 -0.03016 -0.02846 2.61167 D18 0.01552 -0.00008 0.00000 -0.09051 -0.09018 -0.07466 D19 1.93137 0.00040 0.00000 0.04795 0.04053 1.97190 D20 -1.19697 0.00032 0.00000 0.02624 0.02006 -1.17691 D21 0.01055 -0.00044 0.00000 -0.00724 -0.00583 0.00473 D22 -3.11778 -0.00052 0.00000 -0.02895 -0.02629 3.13911 D23 -2.67447 -0.00058 0.00000 0.00461 0.00438 -2.67009 D24 0.48038 -0.00067 0.00000 -0.01710 -0.01609 0.46429 D25 -1.76342 -0.00049 0.00000 -0.02429 -0.02777 -1.79118 D26 1.21517 -0.00083 0.00000 -0.03112 -0.03685 1.17832 D27 -0.03445 0.00024 0.00000 0.00129 0.00141 -0.03303 D28 2.94414 -0.00010 0.00000 -0.00554 -0.00767 2.93648 D29 2.71219 0.00076 0.00000 0.02606 0.02742 2.73961 D30 -0.59240 0.00042 0.00000 0.01923 0.01834 -0.57407 D31 -1.15707 0.00037 0.00000 -0.00666 -0.00174 -1.15882 D32 3.02470 0.00013 0.00000 -0.00632 -0.00331 3.02139 D33 1.00949 0.00023 0.00000 -0.00102 0.00184 1.01133 D34 0.56632 -0.00026 0.00000 -0.00316 -0.00241 0.56392 D35 -1.53510 -0.00050 0.00000 -0.00282 -0.00397 -1.53907 D36 2.73288 -0.00040 0.00000 0.00247 0.00118 2.73406 D37 -2.94964 0.00005 0.00000 0.01631 0.01840 -2.93124 D38 1.23213 -0.00019 0.00000 0.01665 0.01684 1.24896 D39 -0.78308 -0.00009 0.00000 0.02195 0.02198 -0.76110 D40 1.00572 0.00073 0.00000 0.23610 0.23351 1.23923 D41 2.95277 0.00104 0.00000 0.19611 0.19711 -3.13330 D42 -1.23525 0.00115 0.00000 0.24222 0.24073 -0.99452 D43 3.13105 -0.00018 0.00000 0.21337 0.21198 -2.94015 D44 -1.20508 0.00012 0.00000 0.17338 0.17559 -1.02949 D45 0.89008 0.00023 0.00000 0.21949 0.21920 1.10928 D46 -1.09085 -0.00072 0.00000 0.21344 0.21162 -0.87923 D47 0.85620 -0.00041 0.00000 0.17344 0.17523 1.03143 D48 2.95136 -0.00030 0.00000 0.21956 0.21884 -3.11299 D49 -1.18759 -0.00010 0.00000 -0.03949 -0.03320 -1.22079 D50 1.77996 -0.00005 0.00000 -0.04835 -0.04436 1.73560 D51 -2.96097 0.00026 0.00000 0.02370 0.02578 -2.93519 D52 0.00658 0.00031 0.00000 0.01483 0.01462 0.02120 D53 0.60345 0.00019 0.00000 0.01118 0.01191 0.61537 D54 -2.71218 0.00024 0.00000 0.00231 0.00075 -2.71143 D55 -3.02647 0.00042 0.00000 -0.02425 -0.02722 -3.05369 D56 -1.01705 0.00025 0.00000 -0.01571 -0.01857 -1.03562 D57 1.14233 0.00059 0.00000 -0.00397 -0.00887 1.13345 D58 1.53662 -0.00031 0.00000 -0.01677 -0.01579 1.52083 D59 -2.73715 -0.00048 0.00000 -0.00823 -0.00714 -2.74429 D60 -0.57777 -0.00014 0.00000 0.00351 0.00256 -0.57522 D61 -1.20331 -0.00022 0.00000 -0.02772 -0.02780 -1.23111 D62 0.80610 -0.00039 0.00000 -0.01918 -0.01915 0.78696 D63 2.96548 -0.00005 0.00000 -0.00744 -0.00945 2.95603 D64 0.02149 -0.00037 0.00000 0.01887 0.01718 0.03867 D65 -3.11084 -0.00022 0.00000 0.00999 0.00684 -3.10400 D66 -1.94288 -0.00017 0.00000 0.07500 0.08230 -1.86058 D67 1.20798 -0.00001 0.00000 0.06612 0.07196 1.27993 D68 2.68793 -0.00022 0.00000 0.05006 0.05172 2.73965 D69 -0.44440 -0.00006 0.00000 0.04118 0.04138 -0.40302 D70 -0.01035 0.00052 0.00000 -0.01294 -0.01280 -0.02315 D71 -2.97846 0.00046 0.00000 -0.00533 -0.00307 -2.98154 D72 2.96926 0.00014 0.00000 -0.02040 -0.02248 2.94679 D73 0.00114 0.00009 0.00000 -0.01279 -0.01275 -0.01160 D74 0.01033 -0.00042 0.00000 -0.01660 -0.01660 -0.00626 D75 2.09283 -0.00021 0.00000 -0.01182 -0.01082 2.08201 D76 -2.15628 -0.00034 0.00000 -0.02255 -0.02136 -2.17764 D77 -2.08355 0.00002 0.00000 0.00057 -0.00045 -2.08399 D78 -0.00105 0.00023 0.00000 0.00535 0.00533 0.00428 D79 2.03302 0.00010 0.00000 -0.00538 -0.00521 2.02781 D80 2.16971 -0.00018 0.00000 0.00244 0.00124 2.17095 D81 -2.03098 0.00003 0.00000 0.00723 0.00702 -2.02396 D82 0.00309 -0.00010 0.00000 -0.00350 -0.00352 -0.00043 D83 0.00294 0.00021 0.00000 0.01908 0.01676 0.01970 D84 3.13412 0.00027 0.00000 0.03605 0.03289 -3.11617 D85 -0.01479 0.00008 0.00000 -0.02333 -0.02089 -0.03568 D86 3.11947 -0.00004 0.00000 -0.01633 -0.01271 3.10677 Item Value Threshold Converged? Maximum Force 0.006495 0.000450 NO RMS Force 0.000828 0.000300 NO Maximum Displacement 0.532053 0.001800 NO RMS Displacement 0.129389 0.001200 NO Predicted change in Energy=-1.671943D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.171140 -1.062868 -0.309495 2 6 0 0.930772 -0.498229 -0.532760 3 6 0 -0.452981 1.690837 0.254926 4 6 0 -1.899101 0.130635 -0.129635 5 6 0 0.666864 0.490634 -1.474515 6 1 0 0.858776 0.307383 -2.541701 7 6 0 -0.035513 1.633253 -1.072946 8 1 0 -0.390098 2.359491 -1.817907 9 1 0 -1.169874 2.463387 0.579277 10 1 0 1.305133 -1.486245 -0.844842 11 6 0 0.376364 1.117797 1.321028 12 1 0 1.101326 1.920141 1.640040 13 1 0 -0.248426 0.874503 2.224002 14 6 0 1.168601 -0.118268 0.888677 15 1 0 2.269645 0.091381 1.005122 16 1 0 0.946385 -0.983300 1.569770 17 6 0 -1.199330 -1.787665 0.984218 18 8 0 -1.940535 -1.031124 1.910403 19 6 0 -2.411862 0.134730 1.262248 20 8 0 -0.743767 -2.848034 1.387129 21 8 0 -3.110607 0.888735 1.920678 22 1 0 -2.388814 0.689140 -0.931387 23 1 0 -1.056252 -1.615080 -1.244663 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.187852 0.000000 3 C 2.901243 2.706886 0.000000 4 C 1.409512 2.926800 2.161800 0.000000 5 C 2.673742 1.390827 2.384430 2.919328 0.000000 6 H 3.313743 2.165650 3.384638 3.668132 1.099681 7 C 3.023503 2.401817 1.393140 2.573064 1.400061 8 H 3.820716 3.400421 2.178919 3.177287 2.174330 9 H 3.636535 3.797435 1.102711 2.544811 3.388720 10 H 2.568613 1.101688 3.793983 3.659636 2.170697 11 C 3.131880 2.521000 1.467229 2.873439 2.879719 12 H 4.226479 3.255559 2.094515 3.916202 3.454373 13 H 3.320153 3.297672 2.141379 2.969457 3.829378 14 C 2.793254 1.490442 2.510783 3.241868 2.491420 15 H 3.859988 2.122570 3.245574 4.320608 2.979414 16 H 2.832292 2.157816 3.292119 3.496515 3.393859 17 C 1.483179 2.915682 3.631650 2.325989 3.836495 18 O 2.349664 3.807548 3.516033 2.348010 4.535630 19 C 2.333240 3.846543 2.696921 1.483334 4.134622 20 O 2.499600 3.465781 4.686981 3.536642 4.617964 21 O 3.541745 4.927045 3.237448 2.499249 5.094615 22 H 2.222389 3.548013 2.481569 1.092957 3.109914 23 H 1.092098 2.387975 3.679918 2.236337 2.730566 6 7 8 9 10 6 H 0.000000 7 C 2.171388 0.000000 8 H 2.508926 1.099144 0.000000 9 H 4.301660 2.169271 2.522962 0.000000 10 H 2.509117 3.403033 4.313971 4.873743 0.000000 11 C 3.976201 2.483233 3.461528 2.179829 3.512071 12 H 4.488516 2.955503 3.791407 2.564894 4.221331 13 H 4.925389 3.389823 4.308397 2.465509 4.171868 14 C 3.470542 2.892349 3.986781 3.497018 2.212485 15 H 3.823240 3.465471 4.493111 4.199767 2.615636 16 H 4.310189 3.846351 4.943358 4.164046 2.492389 17 C 4.588805 4.158013 5.070075 4.270397 3.115870 18 O 5.426690 4.430393 5.272610 3.818039 4.281689 19 C 5.019653 3.653182 4.304004 2.726102 4.569840 20 O 5.287770 5.160962 6.125002 5.389377 3.321769 21 O 6.000567 4.355720 4.851939 2.836429 5.726028 22 H 3.644954 2.539570 2.751519 2.629805 4.287778 23 H 3.007575 3.409262 4.070575 4.469180 2.398457 11 12 13 14 15 11 C 0.000000 12 H 1.127428 0.000000 13 H 1.124685 1.804494 0.000000 14 C 1.530499 2.173519 2.185556 0.000000 15 H 2.176658 2.261073 2.905105 1.126859 0.000000 16 H 2.191211 2.908421 2.303699 1.123186 1.795768 17 C 3.322343 4.412589 3.086814 2.898812 3.945255 18 O 3.214536 4.246878 2.567682 3.397639 4.450299 19 C 2.957039 3.958903 2.480462 3.608778 4.688763 20 O 4.121514 5.118967 3.847467 3.370048 4.226907 21 O 3.545563 4.345450 2.878244 4.515607 5.515535 22 H 3.592121 4.506515 3.817342 4.076732 5.080219 23 H 4.012952 5.047221 4.345371 3.426595 4.362927 16 17 18 19 20 16 H 0.000000 17 C 2.365157 0.000000 18 O 2.907340 1.406967 0.000000 19 C 3.552800 2.289790 1.414732 0.000000 20 O 2.523332 1.222398 2.237684 3.419798 0.000000 21 O 4.481834 3.419511 2.248340 1.220778 4.455340 22 H 4.491814 3.349475 3.352019 2.262728 4.537984 23 H 3.511515 2.240127 3.328273 3.344267 2.923038 21 22 23 21 O 0.000000 22 H 2.948745 0.000000 23 H 4.528670 2.680167 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.270168 0.673808 -1.131504 2 6 0 -1.544194 1.286624 -0.073561 3 6 0 -1.167459 -1.358970 0.357877 4 6 0 0.315059 -0.734260 -1.086165 5 6 0 -2.360088 0.384571 -0.748110 6 1 0 -3.015063 0.728350 -1.561819 7 6 0 -2.182411 -0.985350 -0.520257 8 1 0 -2.703011 -1.725759 -1.143866 9 1 0 -0.852984 -2.413584 0.427641 10 1 0 -1.519708 2.348900 -0.364572 11 6 0 -0.856321 -0.533005 1.529943 12 1 0 -1.536773 -0.873945 2.361711 13 1 0 0.195675 -0.720300 1.880859 14 6 0 -1.069344 0.965389 1.302209 15 1 0 -1.846655 1.340590 2.026656 16 1 0 -0.129785 1.534240 1.537124 17 6 0 1.363166 1.171208 -0.261006 18 8 0 2.045251 0.067730 0.283653 19 6 0 1.455937 -1.116308 -0.218572 20 8 0 1.774356 2.277419 0.057551 21 8 0 1.957471 -2.173580 0.129190 22 1 0 -0.068780 -1.395802 -1.866923 23 1 0 -0.086619 1.282507 -1.965090 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2155642 0.8955926 0.6823677 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.5463609625 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Y3 Computational\Diels_Alder\exo_new_tsberny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998357 0.049004 -0.000669 -0.029673 Ang= 6.57 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.482541214976E-01 A.U. after 16 cycles NFock= 15 Conv=0.30D-08 -V/T= 0.9990 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 -0.003524953 0.001961490 -0.005319781 2 6 0.000510317 0.002120461 0.003527460 3 6 -0.008775287 0.013333575 -0.012846708 4 6 -0.000264582 -0.004902173 -0.002413896 5 6 0.001591714 -0.000774366 -0.002920176 6 1 0.000226744 0.000455667 -0.000232920 7 6 0.002167199 -0.003342790 -0.000551573 8 1 -0.000066696 0.000074781 0.000477533 9 1 -0.001246707 0.001508757 -0.000554069 10 1 0.000756971 0.000451697 0.000308429 11 6 0.012303441 -0.011316533 0.010313047 12 1 0.000291736 -0.000479017 0.001037456 13 1 0.000110926 -0.000475944 -0.000087989 14 6 0.000363741 0.003178330 0.000260362 15 1 -0.000617539 0.000330857 -0.000382163 16 1 0.000099610 0.000437226 0.000280107 17 6 0.000865828 -0.002895238 0.000965611 18 8 -0.004448582 0.002703000 0.005407792 19 6 0.000708839 -0.004042291 0.001460803 20 8 -0.002017711 0.002960149 -0.000069592 21 8 0.001841815 -0.002782020 0.000263179 22 1 -0.000683370 0.001175864 0.001870694 23 1 -0.000193454 0.000318518 -0.000793603 ------------------------------------------------------------------- Cartesian Forces: Max 0.013333575 RMS 0.003917848 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016894424 RMS 0.001914107 Search for a saddle point. Step number 20 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08378 -0.00165 0.00461 0.00929 0.01016 Eigenvalues --- 0.01194 0.01539 0.01680 0.01817 0.02126 Eigenvalues --- 0.02220 0.02825 0.02983 0.03098 0.03441 Eigenvalues --- 0.03477 0.03585 0.03814 0.03925 0.04015 Eigenvalues --- 0.04173 0.04295 0.04436 0.04862 0.06165 Eigenvalues --- 0.06426 0.06648 0.07216 0.07513 0.08308 Eigenvalues --- 0.09348 0.09401 0.09862 0.10263 0.11267 Eigenvalues --- 0.12440 0.13654 0.14885 0.17238 0.20915 Eigenvalues --- 0.23587 0.28367 0.29579 0.30603 0.32642 Eigenvalues --- 0.38328 0.39565 0.39792 0.40029 0.40063 Eigenvalues --- 0.40428 0.40708 0.41019 0.41132 0.42054 Eigenvalues --- 0.44265 0.45371 0.46718 0.56923 0.80677 Eigenvalues --- 0.84350 0.94452 0.96316 Eigenvectors required to have negative eigenvalues: R8 R1 R15 D17 D54 1 0.57834 0.57306 0.19197 0.13957 -0.12265 D29 D53 D15 R5 D23 1 0.11821 -0.11708 -0.11684 -0.11079 -0.10699 RFO step: Lambda0=2.830083638D-04 Lambda=-3.71337493D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06874189 RMS(Int)= 0.00308402 Iteration 2 RMS(Cart)= 0.00362596 RMS(Int)= 0.00077447 Iteration 3 RMS(Cart)= 0.00000702 RMS(Int)= 0.00077445 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00077445 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.13444 0.00510 0.00000 -0.08845 -0.08920 4.04524 R2 2.66359 -0.00218 0.00000 -0.01094 -0.01100 2.65260 R3 2.80280 0.00441 0.00000 0.03153 0.03140 2.83421 R4 2.06377 0.00050 0.00000 0.00383 0.00383 2.06759 R5 2.62828 0.00161 0.00000 0.02336 0.02361 2.65189 R6 2.08189 -0.00024 0.00000 -0.00018 -0.00018 2.08171 R7 2.81653 0.00010 0.00000 -0.00577 -0.00626 2.81027 R8 4.08521 0.00458 0.00000 -0.01299 -0.01220 4.07301 R9 2.63265 0.00094 0.00000 -0.01062 -0.01029 2.62237 R10 2.08382 0.00170 0.00000 -0.00341 -0.00341 2.08041 R11 2.77266 0.01689 0.00000 0.12395 0.12383 2.89649 R12 2.80309 0.00377 0.00000 0.00712 0.00717 2.81027 R13 2.06539 -0.00047 0.00000 -0.00571 -0.00571 2.05968 R14 2.07810 0.00019 0.00000 0.00000 0.00000 2.07809 R15 2.64573 0.00015 0.00000 -0.02880 -0.02820 2.61753 R16 2.07708 -0.00025 0.00000 0.00193 0.00193 2.07901 R17 2.13053 0.00014 0.00000 -0.00744 -0.00744 2.12309 R18 2.12535 -0.00003 0.00000 -0.00104 -0.00104 2.12430 R19 2.89222 -0.00540 0.00000 -0.02548 -0.02610 2.86613 R20 2.12945 -0.00058 0.00000 -0.00139 -0.00139 2.12807 R21 2.12251 -0.00019 0.00000 0.00049 0.00049 2.12300 R22 2.65878 0.00209 0.00000 0.01760 0.01764 2.67643 R23 2.31000 -0.00334 0.00000 -0.00775 -0.00775 2.30225 R24 2.67346 -0.00353 0.00000 -0.01601 -0.01585 2.65761 R25 2.30694 -0.00263 0.00000 -0.00380 -0.00380 2.30313 A1 1.86572 0.00050 0.00000 0.01965 0.01870 1.88442 A2 1.80636 0.00084 0.00000 -0.02786 -0.02722 1.77914 A3 1.51281 -0.00018 0.00000 0.03936 0.03879 1.55159 A4 1.86781 -0.00141 0.00000 -0.00646 -0.00678 1.86103 A5 2.20403 0.00035 0.00000 0.01859 0.01781 2.22184 A6 2.09650 0.00060 0.00000 -0.03102 -0.03071 2.06579 A7 1.64115 -0.00066 0.00000 0.02821 0.02868 1.66983 A8 1.69503 0.00013 0.00000 -0.00427 -0.00414 1.69089 A9 1.69287 0.00159 0.00000 0.02761 0.02685 1.71972 A10 2.10633 -0.00079 0.00000 -0.03161 -0.03152 2.07481 A11 2.08839 0.00172 0.00000 -0.02021 -0.02173 2.06667 A12 2.03149 -0.00129 0.00000 0.03297 0.03300 2.06449 A13 1.57187 0.00060 0.00000 0.03675 0.03572 1.60758 A14 1.69417 0.00010 0.00000 0.03974 0.03778 1.73195 A15 1.79825 -0.00094 0.00000 -0.07975 -0.07986 1.71839 A16 2.09917 0.00105 0.00000 0.04220 0.04134 2.14052 A17 2.10255 -0.00222 0.00000 -0.02236 -0.02322 2.07933 A18 2.01238 0.00126 0.00000 -0.01732 -0.01577 1.99661 A19 1.86327 -0.00001 0.00000 -0.00277 -0.00229 1.86098 A20 1.87612 -0.00117 0.00000 -0.00637 -0.00699 1.86913 A21 2.17790 0.00117 0.00000 0.02779 0.02772 2.20562 A22 1.63316 0.00241 0.00000 0.02484 0.02478 1.65794 A23 1.63226 -0.00175 0.00000 -0.04592 -0.04579 1.58647 A24 2.13180 -0.00018 0.00000 -0.00846 -0.00824 2.12357 A25 2.10078 0.00061 0.00000 0.00067 0.00096 2.10173 A26 2.07286 -0.00028 0.00000 0.00374 0.00272 2.07558 A27 2.09659 -0.00033 0.00000 -0.00029 0.00009 2.09668 A28 2.04592 0.00033 0.00000 0.01692 0.01611 2.06204 A29 2.12003 -0.00065 0.00000 -0.02192 -0.02151 2.09852 A30 2.10212 0.00033 0.00000 0.00685 0.00721 2.10933 A31 1.86619 0.00103 0.00000 0.00121 0.00243 1.86862 A32 1.93248 0.00060 0.00000 -0.03210 -0.03091 1.90158 A33 1.98532 -0.00134 0.00000 0.00599 0.00179 1.98711 A34 1.85875 -0.00035 0.00000 0.00228 0.00148 1.86023 A35 1.89846 0.00003 0.00000 0.01575 0.01656 1.91502 A36 1.91735 0.00011 0.00000 0.00749 0.00889 1.92623 A37 1.97436 0.00140 0.00000 -0.00437 -0.00878 1.96559 A38 1.87748 -0.00041 0.00000 -0.01091 -0.00970 1.86778 A39 1.92881 -0.00017 0.00000 0.01362 0.01508 1.94389 A40 1.90321 -0.00030 0.00000 0.01613 0.01734 1.92056 A41 1.92654 -0.00091 0.00000 -0.01618 -0.01472 1.91182 A42 1.84828 0.00032 0.00000 0.00252 0.00193 1.85021 A43 1.89804 0.00224 0.00000 0.00656 0.00608 1.90412 A44 2.35226 0.00032 0.00000 -0.00047 -0.00041 2.35185 A45 2.03286 -0.00256 0.00000 -0.00626 -0.00619 2.02667 A46 1.89340 -0.00353 0.00000 -0.02103 -0.02117 1.87223 A47 1.88858 0.00387 0.00000 0.02569 0.02555 1.91413 A48 2.35416 0.00044 0.00000 0.01326 0.01331 2.36747 A49 2.04045 -0.00431 0.00000 -0.03896 -0.03891 2.00154 D1 -0.84422 -0.00153 0.00000 0.02892 0.02831 -0.81591 D2 -2.96695 -0.00063 0.00000 0.05649 0.05569 -2.91127 D3 1.25988 0.00035 0.00000 0.01777 0.01676 1.27664 D4 -2.81291 -0.00051 0.00000 0.04048 0.04065 -2.77226 D5 1.34754 0.00039 0.00000 0.06806 0.06803 1.41557 D6 -0.70881 0.00137 0.00000 0.02934 0.02910 -0.67971 D7 1.37240 -0.00115 0.00000 0.06488 0.06530 1.43770 D8 -0.75033 -0.00024 0.00000 0.09246 0.09267 -0.65766 D9 -2.80668 0.00073 0.00000 0.05374 0.05374 -2.75294 D10 -0.21762 0.00183 0.00000 -0.00481 -0.00460 -0.22222 D11 -1.95231 -0.00041 0.00000 -0.02902 -0.02867 -1.98098 D12 1.64454 0.00012 0.00000 -0.05340 -0.05334 1.59121 D13 1.70868 0.00238 0.00000 -0.03059 -0.03036 1.67833 D14 -0.02600 0.00014 0.00000 -0.05480 -0.05444 -0.08043 D15 -2.71234 0.00067 0.00000 -0.07917 -0.07910 -2.79143 D16 -1.93683 0.00153 0.00000 -0.07955 -0.07976 -2.01659 D17 2.61167 -0.00071 0.00000 -0.10376 -0.10384 2.50784 D18 -0.07466 -0.00018 0.00000 -0.12814 -0.12850 -0.20316 D19 1.97190 0.00036 0.00000 0.05286 0.05258 2.02448 D20 -1.17691 -0.00012 0.00000 0.02214 0.02180 -1.15511 D21 0.00473 -0.00001 0.00000 0.04548 0.04589 0.05062 D22 3.13911 -0.00049 0.00000 0.01476 0.01511 -3.12897 D23 -2.67009 0.00082 0.00000 0.07428 0.07413 -2.59596 D24 0.46429 0.00033 0.00000 0.04356 0.04335 0.50764 D25 -1.79118 0.00032 0.00000 -0.03185 -0.03209 -1.82327 D26 1.17832 0.00033 0.00000 -0.00476 -0.00514 1.17319 D27 -0.03303 -0.00008 0.00000 -0.02529 -0.02595 -0.05898 D28 2.93648 -0.00007 0.00000 0.00180 0.00100 2.93748 D29 2.73961 -0.00145 0.00000 -0.07712 -0.07566 2.66395 D30 -0.57407 -0.00144 0.00000 -0.05004 -0.04871 -0.62278 D31 -1.15882 0.00043 0.00000 0.09793 0.09862 -1.06020 D32 3.02139 0.00021 0.00000 0.08789 0.08894 3.11032 D33 1.01133 0.00015 0.00000 0.08387 0.08425 1.09558 D34 0.56392 0.00097 0.00000 0.14308 0.14277 0.70668 D35 -1.53907 0.00075 0.00000 0.13305 0.13309 -1.40598 D36 2.73406 0.00069 0.00000 0.12902 0.12840 2.86246 D37 -2.93124 -0.00027 0.00000 0.08064 0.08016 -2.85108 D38 1.24896 -0.00049 0.00000 0.07061 0.07048 1.31944 D39 -0.76110 -0.00055 0.00000 0.06658 0.06579 -0.69530 D40 1.23923 -0.00159 0.00000 -0.02556 -0.02611 1.21312 D41 -3.13330 -0.00201 0.00000 -0.02430 -0.02541 3.12447 D42 -0.99452 -0.00211 0.00000 -0.03524 -0.03658 -1.03111 D43 -2.94015 -0.00044 0.00000 0.02535 0.02664 -2.91351 D44 -1.02949 -0.00086 0.00000 0.02660 0.02734 -1.00216 D45 1.10928 -0.00096 0.00000 0.01567 0.01617 1.12545 D46 -0.87923 0.00068 0.00000 -0.00102 0.00021 -0.87902 D47 1.03143 0.00026 0.00000 0.00024 0.00090 1.03233 D48 -3.11299 0.00016 0.00000 -0.01070 -0.01026 -3.12325 D49 -1.22079 0.00031 0.00000 0.05838 0.05887 -1.16191 D50 1.73560 0.00039 0.00000 0.07050 0.07109 1.80669 D51 -2.93519 -0.00025 0.00000 -0.01305 -0.01345 -2.94864 D52 0.02120 -0.00017 0.00000 -0.00093 -0.00123 0.01996 D53 0.61537 -0.00078 0.00000 -0.01622 -0.01635 0.59902 D54 -2.71143 -0.00070 0.00000 -0.00411 -0.00413 -2.71556 D55 -3.05369 -0.00032 0.00000 0.13021 0.13024 -2.92345 D56 -1.03562 0.00016 0.00000 0.11694 0.11760 -0.91803 D57 1.13345 -0.00024 0.00000 0.10606 0.10665 1.24010 D58 1.52083 0.00025 0.00000 0.14300 0.14233 1.66317 D59 -2.74429 0.00072 0.00000 0.12974 0.12969 -2.61460 D60 -0.57522 0.00033 0.00000 0.11886 0.11874 -0.45647 D61 -1.23111 -0.00026 0.00000 0.12652 0.12655 -1.10455 D62 0.78696 0.00022 0.00000 0.11325 0.11391 0.90087 D63 2.95603 -0.00018 0.00000 0.10237 0.10296 3.05900 D64 0.03867 -0.00003 0.00000 0.04731 0.04781 0.08648 D65 -3.10400 0.00012 0.00000 0.03733 0.03758 -3.06642 D66 -1.86058 -0.00067 0.00000 0.04257 0.04275 -1.81783 D67 1.27993 -0.00052 0.00000 0.03259 0.03253 1.31246 D68 2.73965 -0.00011 0.00000 0.08240 0.08247 2.82211 D69 -0.40302 0.00004 0.00000 0.07242 0.07224 -0.33078 D70 -0.02315 -0.00039 0.00000 -0.03337 -0.03278 -0.05593 D71 -2.98154 -0.00036 0.00000 -0.04212 -0.04188 -3.02342 D72 2.94679 -0.00029 0.00000 -0.00626 -0.00583 2.94096 D73 -0.01160 -0.00026 0.00000 -0.01501 -0.01493 -0.02653 D74 -0.00626 0.00000 0.00000 -0.16734 -0.16704 -0.17331 D75 2.08201 0.00017 0.00000 -0.17281 -0.17308 1.90893 D76 -2.17764 -0.00012 0.00000 -0.16954 -0.16916 -2.34680 D77 -2.08399 -0.00047 0.00000 -0.18356 -0.18296 -2.26696 D78 0.00428 -0.00029 0.00000 -0.18903 -0.18900 -0.18472 D79 2.02781 -0.00059 0.00000 -0.18575 -0.18508 1.84273 D80 2.17095 -0.00012 0.00000 -0.19944 -0.19955 1.97140 D81 -2.02396 0.00006 0.00000 -0.20491 -0.20559 -2.22955 D82 -0.00043 -0.00024 0.00000 -0.20163 -0.20167 -0.20210 D83 0.01970 -0.00007 0.00000 -0.01625 -0.01650 0.00320 D84 -3.11617 0.00031 0.00000 0.00810 0.00783 -3.10834 D85 -0.03568 0.00010 0.00000 -0.01814 -0.01806 -0.05374 D86 3.10677 -0.00002 0.00000 -0.01024 -0.01022 3.09655 Item Value Threshold Converged? Maximum Force 0.016894 0.000450 NO RMS Force 0.001914 0.000300 NO Maximum Displacement 0.327880 0.001800 NO RMS Displacement 0.069072 0.001200 NO Predicted change in Energy=-2.699110D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.166457 -1.045587 -0.293582 2 6 0 0.893427 -0.519531 -0.543631 3 6 0 -0.465154 1.710748 0.214370 4 6 0 -1.899962 0.140465 -0.133557 5 6 0 0.664433 0.492814 -1.488102 6 1 0 0.881340 0.320825 -2.552370 7 6 0 0.002413 1.642674 -1.090409 8 1 0 -0.291877 2.407000 -1.824960 9 1 0 -1.148915 2.501476 0.559654 10 1 0 1.239786 -1.505012 -0.893440 11 6 0 0.339582 1.037287 1.331599 12 1 0 0.995068 1.827382 1.788021 13 1 0 -0.366954 0.700997 2.138687 14 6 0 1.192084 -0.124564 0.858640 15 1 0 2.282064 0.155842 0.897001 16 1 0 1.070148 -0.991251 1.562994 17 6 0 -1.152925 -1.725542 1.043156 18 8 0 -1.930969 -0.970920 1.954808 19 6 0 -2.432085 0.141335 1.255110 20 8 0 -0.666536 -2.754836 1.477008 21 8 0 -3.167728 0.862817 1.906018 22 1 0 -2.369688 0.721970 -0.926756 23 1 0 -1.095530 -1.665152 -1.192590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.140650 0.000000 3 C 2.889156 2.719274 0.000000 4 C 1.403694 2.899444 2.155345 0.000000 5 C 2.673147 1.403320 2.378600 2.921482 0.000000 6 H 3.341059 2.177470 3.376356 3.690369 1.099680 7 C 3.037752 2.401667 1.387696 2.605998 1.385138 8 H 3.876902 3.407541 2.161865 3.253300 2.166128 9 H 3.648283 3.809839 1.100908 2.572738 3.393560 10 H 2.522084 1.101592 3.804626 3.625332 2.162397 11 C 3.041009 2.499382 1.532759 2.822504 2.890102 12 H 4.154421 3.309823 2.149937 3.862556 3.552938 13 H 3.099305 3.205164 2.175370 2.797749 3.776333 14 C 2.781837 1.487131 2.555365 3.258135 2.483298 15 H 3.840992 2.111838 3.229695 4.307160 2.901551 16 H 2.907273 2.166015 3.387734 3.602863 3.417052 17 C 1.499797 2.856556 3.601112 2.329099 3.825070 18 O 2.375987 3.797784 3.516971 2.365884 4.553269 19 C 2.325735 3.838130 2.723052 1.487129 4.151767 20 O 2.511264 3.393089 4.645024 3.535255 4.594625 21 O 3.533459 4.940106 3.299176 2.507766 5.132485 22 H 2.230006 3.512269 2.430453 1.089933 3.094109 23 H 1.094124 2.385277 3.711282 2.242525 2.800288 6 7 8 9 10 6 H 0.000000 7 C 2.158038 0.000000 8 H 2.501537 1.100167 0.000000 9 H 4.308347 2.187647 2.535709 0.000000 10 H 2.492832 3.387892 4.303203 4.885623 0.000000 11 C 3.986481 2.519186 3.498388 2.226066 3.496348 12 H 4.595828 3.050383 3.878893 2.561240 4.284269 13 H 4.869166 3.383821 4.315852 2.519232 4.079446 14 C 3.453972 2.887428 3.976514 3.530687 2.231076 15 H 3.726581 3.370056 4.370579 4.169822 2.655270 16 H 4.323588 3.888209 4.988132 4.257942 2.515312 17 C 4.610169 4.151119 5.103470 4.254583 3.086115 18 O 5.467389 4.454457 5.327628 3.823035 4.295516 19 C 5.050535 3.698953 4.381845 2.774969 4.561728 20 O 5.300141 5.135875 6.139048 5.357522 3.288639 21 O 6.046977 4.431314 4.957340 2.928056 5.733215 22 H 3.656873 2.549773 2.821949 2.620371 4.241328 23 H 3.114662 3.486780 4.198592 4.520398 2.359838 11 12 13 14 15 11 C 0.000000 12 H 1.123491 0.000000 13 H 1.124133 1.801891 0.000000 14 C 1.516689 2.170865 2.179603 0.000000 15 H 2.176938 2.290048 2.975950 1.126124 0.000000 16 H 2.168465 2.828598 2.293554 1.123446 1.796694 17 C 3.153412 4.218052 2.775974 2.845390 3.919199 18 O 3.094623 4.052160 2.296794 3.416338 4.487560 19 C 2.913883 3.856439 2.314885 3.655474 4.727753 20 O 3.926018 4.884094 3.531338 3.279509 4.183622 21 O 3.558317 4.274714 2.815076 4.591283 5.587322 22 H 3.541149 4.462458 3.661738 4.073141 5.028458 23 H 3.966643 5.045040 4.150529 3.437170 4.369273 16 17 18 19 20 16 H 0.000000 17 C 2.398222 0.000000 18 O 3.026654 1.416304 0.000000 19 C 3.693667 2.272972 1.406344 0.000000 20 O 2.476630 1.218297 2.238178 3.399148 0.000000 21 O 4.638408 3.391691 2.212362 1.218765 4.418984 22 H 4.578914 3.369181 3.370721 2.258666 4.557081 23 H 3.568970 2.237298 3.329570 3.322802 2.915168 21 22 23 21 O 0.000000 22 H 2.946407 0.000000 23 H 4.503999 2.718915 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.209975 0.616907 -1.163074 2 6 0 -1.575829 1.214276 -0.145018 3 6 0 -1.113346 -1.405017 0.420551 4 6 0 0.318957 -0.778996 -1.063402 5 6 0 -2.399257 0.236442 -0.723908 6 1 0 -3.110320 0.506333 -1.518165 7 6 0 -2.183186 -1.094516 -0.406935 8 1 0 -2.734014 -1.894292 -0.923959 9 1 0 -0.764638 -2.437266 0.578226 10 1 0 -1.614078 2.242660 -0.538042 11 6 0 -0.724260 -0.428015 1.535643 12 1 0 -1.231834 -0.779832 2.474166 13 1 0 0.381813 -0.506526 1.720338 14 6 0 -1.111349 1.010952 1.253007 15 1 0 -1.955651 1.323442 1.929513 16 1 0 -0.249312 1.687507 1.500589 17 6 0 1.277370 1.194751 -0.282077 18 8 0 2.042807 0.139515 0.271547 19 6 0 1.511008 -1.065374 -0.221646 20 8 0 1.626839 2.323598 0.014273 21 8 0 2.105907 -2.067696 0.134493 22 1 0 -0.070122 -1.509956 -1.772112 23 1 0 -0.116762 1.196116 -2.031905 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2337700 0.8974990 0.6839406 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 472.3614720334 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Y3 Computational\Diels_Alder\exo_new_tsberny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999481 0.020828 -0.009052 -0.022842 Ang= 3.69 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.458639162027E-01 A.U. after 15 cycles NFock= 14 Conv=0.69D-08 -V/T= 0.9990 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 0.011242499 -0.011128514 0.003444939 2 6 -0.007176866 0.001782265 -0.004790868 3 6 0.011012700 -0.015460221 0.030352006 4 6 -0.002857296 0.009709503 0.005500064 5 6 0.006381753 -0.008550538 -0.003127819 6 1 0.000264650 -0.000636128 -0.000218818 7 6 -0.001474826 0.006530072 -0.005065134 8 1 0.000123292 -0.000074809 -0.000905453 9 1 0.000209382 0.000093379 -0.001655622 10 1 0.002245551 -0.000176770 0.002855876 11 6 -0.012605765 0.016154747 -0.016073539 12 1 0.000129094 -0.000008283 -0.000767108 13 1 0.002922532 0.001430677 0.000645716 14 6 0.001347317 0.000243365 -0.000005374 15 1 0.000077440 0.001091524 0.000621528 16 1 0.000552396 -0.000937903 -0.000704116 17 6 -0.008745088 0.003120386 -0.003268113 18 8 0.005497908 -0.008544693 -0.007299472 19 6 -0.001570632 0.000566196 0.000298194 20 8 0.001806888 -0.002630978 0.001541571 21 8 -0.004650190 0.006603109 0.000379327 22 1 -0.003829203 -0.001153929 -0.000741337 23 1 -0.000903536 0.001977543 -0.001016449 ------------------------------------------------------------------- Cartesian Forces: Max 0.030352006 RMS 0.006612429 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021877278 RMS 0.002902890 Search for a saddle point. Step number 21 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.08412 -0.00222 0.00347 0.00931 0.01016 Eigenvalues --- 0.01192 0.01542 0.01705 0.01816 0.02152 Eigenvalues --- 0.02226 0.02852 0.03043 0.03262 0.03445 Eigenvalues --- 0.03493 0.03659 0.03871 0.03946 0.04047 Eigenvalues --- 0.04176 0.04290 0.04444 0.04880 0.06153 Eigenvalues --- 0.06430 0.06684 0.07233 0.07567 0.08279 Eigenvalues --- 0.09392 0.09638 0.09902 0.10328 0.11350 Eigenvalues --- 0.12498 0.13706 0.14922 0.17043 0.21118 Eigenvalues --- 0.23707 0.28389 0.29726 0.30631 0.32827 Eigenvalues --- 0.38274 0.39560 0.39813 0.40027 0.40063 Eigenvalues --- 0.40441 0.40710 0.41028 0.41137 0.42051 Eigenvalues --- 0.44242 0.45475 0.46699 0.56883 0.80698 Eigenvalues --- 0.84583 0.94476 0.96413 Eigenvectors required to have negative eigenvalues: R1 R8 R15 D17 D54 1 0.57483 0.57416 0.19153 0.14443 -0.12297 D29 D53 D15 R5 D23 1 0.11984 -0.11782 -0.11742 -0.10936 -0.10806 RFO step: Lambda0=3.212518176D-05 Lambda=-7.87973424D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.827 Iteration 1 RMS(Cart)= 0.05746704 RMS(Int)= 0.00190634 Iteration 2 RMS(Cart)= 0.00210574 RMS(Int)= 0.00062053 Iteration 3 RMS(Cart)= 0.00000280 RMS(Int)= 0.00062052 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00062052 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.04524 0.00096 0.00000 -0.06777 -0.06752 3.97772 R2 2.65260 0.01173 0.00000 0.00658 0.00670 2.65929 R3 2.83421 -0.00439 0.00000 -0.01127 -0.01119 2.82301 R4 2.06759 -0.00034 0.00000 0.00474 0.00474 2.07234 R5 2.65189 -0.00444 0.00000 -0.01664 -0.01646 2.63543 R6 2.08171 -0.00004 0.00000 0.00240 0.00240 2.08410 R7 2.81027 0.00160 0.00000 0.00860 0.00893 2.81920 R8 4.07301 0.00285 0.00000 0.17360 0.17337 4.24638 R9 2.62237 0.00865 0.00000 0.01470 0.01491 2.63728 R10 2.08041 -0.00058 0.00000 0.00318 0.00318 2.08360 R11 2.89649 -0.02188 0.00000 -0.12700 -0.12766 2.76884 R12 2.81027 -0.00129 0.00000 -0.00675 -0.00686 2.80341 R13 2.05968 0.00157 0.00000 0.00345 0.00345 2.06313 R14 2.07809 0.00036 0.00000 -0.00236 -0.00236 2.07573 R15 2.61753 0.00510 0.00000 0.02110 0.02150 2.63904 R16 2.07901 0.00052 0.00000 -0.00070 -0.00070 2.07831 R17 2.12309 -0.00024 0.00000 0.00270 0.00270 2.12579 R18 2.12430 -0.00180 0.00000 0.00014 0.00014 2.12445 R19 2.86613 0.00460 0.00000 0.01436 0.01382 2.87995 R20 2.12807 0.00037 0.00000 -0.00012 -0.00012 2.12795 R21 2.12300 0.00022 0.00000 -0.00015 -0.00015 2.12285 R22 2.67643 -0.00509 0.00000 -0.02884 -0.02875 2.64767 R23 2.30225 0.00349 0.00000 0.00571 0.00571 2.30796 R24 2.65761 0.00449 0.00000 0.02421 0.02419 2.68180 R25 2.30313 0.00692 0.00000 0.00558 0.00558 2.30871 A1 1.88442 -0.00147 0.00000 0.00105 0.00116 1.88558 A2 1.77914 0.00529 0.00000 0.03350 0.03365 1.81279 A3 1.55159 -0.00138 0.00000 0.03687 0.03700 1.58860 A4 1.86103 -0.00189 0.00000 -0.00823 -0.00866 1.85237 A5 2.22184 0.00169 0.00000 -0.03246 -0.03308 2.18876 A6 2.06579 -0.00076 0.00000 0.00235 0.00045 2.06624 A7 1.66983 0.00098 0.00000 0.02423 0.02378 1.69361 A8 1.69089 -0.00071 0.00000 -0.02254 -0.02207 1.66882 A9 1.71972 0.00174 0.00000 0.05754 0.05862 1.77834 A10 2.07481 -0.00018 0.00000 0.02521 0.02494 2.09975 A11 2.06667 -0.00166 0.00000 -0.01279 -0.01483 2.05184 A12 2.06449 0.00100 0.00000 -0.03658 -0.03636 2.02813 A13 1.60758 -0.00315 0.00000 -0.03472 -0.03372 1.57386 A14 1.73195 -0.00101 0.00000 0.00951 0.00882 1.74077 A15 1.71839 0.00606 0.00000 -0.01428 -0.01449 1.70390 A16 2.14052 -0.00117 0.00000 -0.05983 -0.06026 2.08026 A17 2.07933 0.00060 0.00000 0.04216 0.04111 2.12043 A18 1.99661 -0.00004 0.00000 0.03291 0.03342 2.03003 A19 1.86098 -0.00185 0.00000 -0.02480 -0.02551 1.83547 A20 1.86913 0.00069 0.00000 0.01206 0.01248 1.88161 A21 2.20562 0.00053 0.00000 0.00460 0.00425 2.20987 A22 1.65794 0.00214 0.00000 0.04976 0.05002 1.70796 A23 1.58647 0.00104 0.00000 -0.00426 -0.00371 1.58276 A24 2.12357 -0.00187 0.00000 -0.02503 -0.02518 2.09839 A25 2.10173 0.00031 0.00000 0.01983 0.01981 2.12155 A26 2.07558 -0.00225 0.00000 -0.04213 -0.04226 2.03331 A27 2.09668 0.00199 0.00000 0.02505 0.02510 2.12177 A28 2.06204 -0.00018 0.00000 0.01044 0.01044 2.07248 A29 2.09852 0.00101 0.00000 0.00054 0.00043 2.09895 A30 2.10933 -0.00071 0.00000 -0.00810 -0.00807 2.10126 A31 1.86862 -0.00056 0.00000 0.03202 0.03270 1.90132 A32 1.90158 0.00042 0.00000 0.02356 0.02405 1.92563 A33 1.98711 0.00154 0.00000 -0.01693 -0.01915 1.96796 A34 1.86023 -0.00026 0.00000 -0.02227 -0.02312 1.83710 A35 1.91502 -0.00007 0.00000 -0.00478 -0.00344 1.91158 A36 1.92623 -0.00115 0.00000 -0.01093 -0.01064 1.91559 A37 1.96559 0.00055 0.00000 -0.00091 -0.00308 1.96251 A38 1.86778 -0.00009 0.00000 -0.00271 -0.00251 1.86527 A39 1.94389 -0.00034 0.00000 -0.01661 -0.01588 1.92801 A40 1.92056 -0.00062 0.00000 -0.02972 -0.02883 1.89172 A41 1.91182 0.00034 0.00000 0.02740 0.02780 1.93962 A42 1.85021 0.00011 0.00000 0.02245 0.02234 1.87254 A43 1.90412 0.00119 0.00000 0.00698 0.00705 1.91117 A44 2.35185 -0.00040 0.00000 -0.00651 -0.00658 2.34527 A45 2.02667 -0.00078 0.00000 -0.00088 -0.00096 2.02571 A46 1.87223 0.00455 0.00000 0.01062 0.01064 1.88286 A47 1.91413 -0.00445 0.00000 -0.02222 -0.02240 1.89173 A48 2.36747 -0.00259 0.00000 -0.01507 -0.01500 2.35247 A49 2.00154 0.00705 0.00000 0.03737 0.03744 2.03898 D1 -0.81591 -0.00295 0.00000 -0.03901 -0.03924 -0.85515 D2 -2.91127 -0.00282 0.00000 -0.06543 -0.06510 -2.97637 D3 1.27664 -0.00408 0.00000 -0.03506 -0.03458 1.24205 D4 -2.77226 -0.00263 0.00000 -0.04484 -0.04496 -2.81722 D5 1.41557 -0.00251 0.00000 -0.07126 -0.07082 1.34475 D6 -0.67971 -0.00376 0.00000 -0.04089 -0.04030 -0.72002 D7 1.43770 -0.00202 0.00000 -0.05892 -0.05940 1.37830 D8 -0.65766 -0.00190 0.00000 -0.08534 -0.08526 -0.74292 D9 -2.75294 -0.00316 0.00000 -0.05497 -0.05475 -2.80768 D10 -0.22222 -0.00185 0.00000 0.00411 0.00385 -0.21837 D11 -1.98098 -0.00378 0.00000 -0.04618 -0.04630 -2.02728 D12 1.59121 -0.00175 0.00000 -0.01997 -0.02020 1.57101 D13 1.67833 0.00269 0.00000 0.03890 0.03866 1.71698 D14 -0.08043 0.00076 0.00000 -0.01139 -0.01149 -0.09192 D15 -2.79143 0.00280 0.00000 0.01482 0.01461 -2.77682 D16 -2.01659 0.00041 0.00000 -0.03032 -0.02984 -2.04642 D17 2.50784 -0.00152 0.00000 -0.08062 -0.07998 2.42786 D18 -0.20316 0.00052 0.00000 -0.05441 -0.05388 -0.25704 D19 2.02448 -0.00057 0.00000 0.02480 0.02484 2.04932 D20 -1.15511 -0.00024 0.00000 0.01057 0.01046 -1.14465 D21 0.05062 -0.00047 0.00000 0.01269 0.01270 0.06332 D22 -3.12897 -0.00014 0.00000 -0.00154 -0.00168 -3.13065 D23 -2.59596 0.00060 0.00000 0.08722 0.08774 -2.50822 D24 0.50764 0.00093 0.00000 0.07300 0.07335 0.58099 D25 -1.82327 0.00163 0.00000 0.02767 0.02766 -1.79561 D26 1.17319 0.00223 0.00000 0.05125 0.05182 1.22501 D27 -0.05898 0.00134 0.00000 0.02086 0.02163 -0.03735 D28 2.93748 0.00194 0.00000 0.04444 0.04580 2.98327 D29 2.66395 -0.00058 0.00000 -0.05014 -0.05042 2.61353 D30 -0.62278 0.00001 0.00000 -0.02655 -0.02626 -0.64903 D31 -1.06020 -0.00020 0.00000 0.04903 0.04964 -1.01056 D32 3.11032 0.00030 0.00000 0.08833 0.08865 -3.08421 D33 1.09558 0.00040 0.00000 0.07178 0.07179 1.16737 D34 0.70668 0.00153 0.00000 0.10741 0.10740 0.81408 D35 -1.40598 0.00202 0.00000 0.14671 0.14641 -1.25957 D36 2.86246 0.00213 0.00000 0.13016 0.12954 2.99200 D37 -2.85108 -0.00066 0.00000 0.05174 0.05293 -2.79815 D38 1.31944 -0.00017 0.00000 0.09103 0.09194 1.41139 D39 -0.69530 -0.00006 0.00000 0.07449 0.07508 -0.62022 D40 1.21312 0.00135 0.00000 0.00217 0.00217 1.21529 D41 3.12447 0.00246 0.00000 0.02736 0.02697 -3.13174 D42 -1.03111 0.00085 0.00000 0.00531 0.00525 -1.02585 D43 -2.91351 -0.00069 0.00000 -0.06530 -0.06533 -2.97884 D44 -1.00216 0.00042 0.00000 -0.04011 -0.04052 -1.04268 D45 1.12545 -0.00119 0.00000 -0.06215 -0.06224 1.06320 D46 -0.87902 0.00058 0.00000 -0.03228 -0.03208 -0.91110 D47 1.03233 0.00169 0.00000 -0.00709 -0.00728 1.02505 D48 -3.12325 0.00007 0.00000 -0.02914 -0.02900 3.13094 D49 -1.16191 -0.00336 0.00000 0.00624 0.00685 -1.15507 D50 1.80669 -0.00271 0.00000 0.02399 0.02532 1.83201 D51 -2.94864 0.00015 0.00000 0.02853 0.02604 -2.92261 D52 0.01996 0.00080 0.00000 0.04628 0.04451 0.06447 D53 0.59902 0.00191 0.00000 -0.02409 -0.02512 0.57390 D54 -2.71556 0.00256 0.00000 -0.00633 -0.00664 -2.72220 D55 -2.92345 -0.00099 0.00000 0.06235 0.06198 -2.86147 D56 -0.91803 -0.00138 0.00000 0.06475 0.06504 -0.85299 D57 1.24010 -0.00147 0.00000 0.05645 0.05564 1.29574 D58 1.66317 -0.00097 0.00000 0.10184 0.10200 1.76516 D59 -2.61460 -0.00136 0.00000 0.10423 0.10506 -2.50955 D60 -0.45647 -0.00145 0.00000 0.09593 0.09566 -0.36082 D61 -1.10455 0.00092 0.00000 0.07472 0.07339 -1.03117 D62 0.90087 0.00053 0.00000 0.07711 0.07645 0.97731 D63 3.05900 0.00044 0.00000 0.06882 0.06705 3.12604 D64 0.08648 -0.00122 0.00000 0.00514 0.00526 0.09174 D65 -3.06642 0.00001 0.00000 0.01473 0.01469 -3.05172 D66 -1.81783 -0.00014 0.00000 0.01145 0.01124 -1.80659 D67 1.31246 0.00109 0.00000 0.02104 0.02067 1.33313 D68 2.82211 -0.00246 0.00000 -0.01130 -0.01086 2.81125 D69 -0.33078 -0.00123 0.00000 -0.00171 -0.00143 -0.33222 D70 -0.05593 0.00105 0.00000 0.00935 0.00926 -0.04667 D71 -3.02342 0.00021 0.00000 -0.00942 -0.01012 -3.03353 D72 2.94096 0.00150 0.00000 0.03245 0.03298 2.97394 D73 -0.02653 0.00066 0.00000 0.01367 0.01360 -0.01293 D74 -0.17331 0.00058 0.00000 -0.12257 -0.12235 -0.29566 D75 1.90893 0.00040 0.00000 -0.14688 -0.14651 1.76242 D76 -2.34680 0.00037 0.00000 -0.12089 -0.12039 -2.46719 D77 -2.26696 0.00032 0.00000 -0.14886 -0.14887 -2.41583 D78 -0.18472 0.00015 0.00000 -0.17316 -0.17303 -0.35775 D79 1.84273 0.00012 0.00000 -0.14718 -0.14691 1.69582 D80 1.97140 0.00136 0.00000 -0.11232 -0.11274 1.85865 D81 -2.22955 0.00119 0.00000 -0.13663 -0.13690 -2.36645 D82 -0.20210 0.00116 0.00000 -0.11064 -0.11078 -0.31288 D83 0.00320 -0.00028 0.00000 -0.00940 -0.00947 -0.00626 D84 -3.10834 -0.00054 0.00000 0.00203 0.00216 -3.10618 D85 -0.05374 0.00072 0.00000 0.00292 0.00286 -0.05088 D86 3.09655 -0.00018 0.00000 -0.00418 -0.00435 3.09220 Item Value Threshold Converged? Maximum Force 0.021877 0.000450 NO RMS Force 0.002903 0.000300 NO Maximum Displacement 0.261195 0.001800 NO RMS Displacement 0.057560 0.001200 NO Predicted change in Energy=-5.298268D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.165152 -1.054325 -0.281606 2 6 0 0.856033 -0.523131 -0.533260 3 6 0 -0.378931 1.735720 0.249125 4 6 0 -1.907968 0.128119 -0.107341 5 6 0 0.655209 0.458393 -1.503426 6 1 0 0.862065 0.267938 -2.565255 7 6 0 0.039817 1.637815 -1.078553 8 1 0 -0.241567 2.412254 -1.806989 9 1 0 -1.044410 2.564124 0.543395 10 1 0 1.197171 -1.530948 -0.823479 11 6 0 0.351154 1.072827 1.332813 12 1 0 0.988503 1.833597 1.862402 13 1 0 -0.365387 0.693508 2.111615 14 6 0 1.228310 -0.071417 0.838965 15 1 0 2.292061 0.294060 0.785384 16 1 0 1.208028 -0.935873 1.556080 17 6 0 -1.189074 -1.757571 1.036169 18 8 0 -1.996490 -1.044662 1.932208 19 6 0 -2.493555 0.099376 1.255390 20 8 0 -0.711089 -2.799734 1.456943 21 8 0 -3.265863 0.814604 1.875539 22 1 0 -2.373233 0.726604 -0.893014 23 1 0 -1.140068 -1.660043 -1.195434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.104920 0.000000 3 C 2.946891 2.690663 0.000000 4 C 1.407237 2.871452 2.247088 0.000000 5 C 2.663620 1.394611 2.402591 2.937347 0.000000 6 H 3.327618 2.180557 3.408107 3.705938 1.098428 7 C 3.055273 2.373445 1.395587 2.648830 1.396517 8 H 3.898329 3.382838 2.168910 3.298934 2.171158 9 H 3.713271 3.781800 1.102593 2.665204 3.392975 10 H 2.470095 1.102859 3.782288 3.592666 2.171067 11 C 3.070881 2.506834 1.465207 2.840800 2.917915 12 H 4.192266 3.363170 2.117102 3.895906 3.651174 13 H 3.069535 3.157125 2.134305 2.760975 3.763697 14 C 2.819654 1.491858 2.489353 3.282003 2.468996 15 H 3.861209 2.113954 3.082233 4.297062 2.818677 16 H 3.003848 2.158610 3.371050 3.688967 3.407369 17 C 1.493873 2.858219 3.671356 2.319536 3.842059 18 O 2.364781 3.806234 3.630398 2.354360 4.592849 19 C 2.336244 3.847925 2.856891 1.483501 4.201746 20 O 2.505031 3.405834 4.705263 3.528714 4.609332 21 O 3.543890 4.958012 3.439194 2.499391 5.188361 22 H 2.237183 3.481296 2.509988 1.091760 3.100967 23 H 1.096633 2.390703 3.767928 2.229605 2.793859 6 7 8 9 10 6 H 0.000000 7 C 2.182416 0.000000 8 H 2.528055 1.099796 0.000000 9 H 4.309388 2.159701 2.488358 0.000000 10 H 2.526276 3.383134 4.311160 4.864427 0.000000 11 C 4.012956 2.496162 3.464641 2.189690 3.484966 12 H 4.698024 3.096377 3.913099 2.531044 4.310182 13 H 4.853953 3.351578 4.280756 2.533691 4.000571 14 C 3.440642 2.830347 3.915384 3.492662 2.212448 15 H 3.643124 3.217537 4.198382 4.042745 2.667936 16 H 4.307465 3.863920 4.962007 4.283572 2.452862 17 C 4.613038 4.184599 5.135052 4.352103 3.033779 18 O 5.488300 4.517400 5.386243 3.982285 4.246147 19 C 5.087822 3.772540 4.449609 2.946514 4.538845 20 O 5.297500 5.165698 6.167537 5.451298 3.232893 21 O 6.087634 4.509086 5.025919 3.125745 5.718828 22 H 3.670684 2.586028 2.867188 2.684311 4.224828 23 H 3.098719 3.504519 4.214843 4.569055 2.370169 11 12 13 14 15 11 C 0.000000 12 H 1.124922 0.000000 13 H 1.124209 1.787437 0.000000 14 C 1.524002 2.175777 2.178214 0.000000 15 H 2.161777 2.286790 2.996745 1.126060 0.000000 16 H 2.195213 2.794994 2.332195 1.123365 1.811584 17 C 3.235963 4.280303 2.800506 2.953938 4.048505 18 O 3.217836 4.147220 2.390380 3.541429 4.636708 19 C 3.007652 3.937095 2.369644 3.748981 4.812581 20 O 4.017524 4.951845 3.570832 3.403950 4.363653 21 O 3.666612 4.374718 2.912586 4.696500 5.687700 22 H 3.535034 4.485423 3.613909 4.075255 4.976855 23 H 4.010530 5.107513 4.132299 3.503102 4.418333 16 17 18 19 20 16 H 0.000000 17 C 2.586812 0.000000 18 O 3.228350 1.401088 0.000000 19 C 3.855369 2.279908 1.419147 0.000000 20 O 2.677091 1.221321 2.226750 3.409201 0.000000 21 O 4.814762 3.410818 2.251974 1.221718 4.445845 22 H 4.646216 3.360819 3.355771 2.241324 4.551932 23 H 3.689011 2.234270 3.300651 3.306663 2.918565 21 22 23 21 O 0.000000 22 H 2.910227 0.000000 23 H 4.480374 2.703375 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.251072 0.638416 -1.122685 2 6 0 -1.543796 1.205198 -0.180404 3 6 0 -1.202068 -1.389029 0.446399 4 6 0 0.365047 -0.761566 -1.036789 5 6 0 -2.371549 0.283693 -0.821181 6 1 0 -3.034927 0.581975 -1.644286 7 6 0 -2.204623 -1.056471 -0.465714 8 1 0 -2.750179 -1.846524 -1.002124 9 1 0 -0.922770 -2.447735 0.576181 10 1 0 -1.515123 2.255270 -0.516299 11 6 0 -0.820157 -0.479115 1.529465 12 1 0 -1.297257 -0.829574 2.486023 13 1 0 0.287470 -0.534390 1.713730 14 6 0 -1.225632 0.964491 1.257119 15 1 0 -2.162660 1.186420 1.840847 16 1 0 -0.435170 1.680584 1.609724 17 6 0 1.313914 1.196733 -0.233693 18 8 0 2.082564 0.149431 0.291076 19 6 0 1.559392 -1.069823 -0.212598 20 8 0 1.662235 2.325567 0.076197 21 8 0 2.146562 -2.093739 0.102716 22 1 0 -0.007624 -1.490762 -1.758821 23 1 0 -0.022247 1.199497 -2.024399 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2307353 0.8690914 0.6686247 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.1728094781 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Y3 Computational\Diels_Alder\exo_new_tsberny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999870 -0.008716 0.013381 0.002235 Ang= -1.85 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.463121402711E-01 A.U. after 15 cycles NFock= 14 Conv=0.65D-08 -V/T= 0.9990 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 0.002896834 -0.001476949 -0.001182789 2 6 0.002729947 -0.009975152 0.002006005 3 6 -0.011630250 0.007088556 -0.016513585 4 6 -0.003267015 0.008181599 0.000076023 5 6 -0.001092898 0.005706419 -0.000080101 6 1 -0.001662853 0.000069094 0.000021437 7 6 -0.000970115 0.001646333 -0.001962405 8 1 -0.000761395 -0.000373073 -0.000294081 9 1 -0.001598604 -0.000531724 0.000453735 10 1 0.001667314 0.000264107 0.000275081 11 6 0.008693357 -0.010163075 0.012599813 12 1 0.001628157 0.000728481 -0.000843225 13 1 0.000073362 -0.000096103 0.001849494 14 6 -0.000428066 -0.000148321 0.001616672 15 1 0.000774633 -0.001462216 0.000894421 16 1 -0.001461280 0.001605139 0.000007506 17 6 -0.000205461 -0.006948859 -0.002235303 18 8 -0.006312194 0.007340402 0.002135398 19 6 0.003233158 0.000508415 0.002442282 20 8 0.001472733 0.000960759 0.000025013 21 8 0.003644474 -0.004608763 -0.000820275 22 1 0.000372589 -0.000423042 -0.000161095 23 1 0.002203576 0.002107973 -0.000310021 ------------------------------------------------------------------- Cartesian Forces: Max 0.016513585 RMS 0.004310284 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019066201 RMS 0.002088337 Search for a saddle point. Step number 22 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.08393 -0.00239 0.00286 0.00937 0.01018 Eigenvalues --- 0.01197 0.01546 0.01724 0.01848 0.02152 Eigenvalues --- 0.02291 0.02877 0.03064 0.03298 0.03420 Eigenvalues --- 0.03490 0.03754 0.03873 0.03951 0.04094 Eigenvalues --- 0.04177 0.04296 0.04595 0.04993 0.06157 Eigenvalues --- 0.06446 0.06815 0.07253 0.07618 0.08275 Eigenvalues --- 0.09426 0.09759 0.09966 0.10370 0.11328 Eigenvalues --- 0.12470 0.13731 0.14972 0.16890 0.21276 Eigenvalues --- 0.23819 0.28379 0.29999 0.31049 0.33123 Eigenvalues --- 0.38264 0.39569 0.39834 0.40014 0.40061 Eigenvalues --- 0.40441 0.40738 0.41032 0.41140 0.42043 Eigenvalues --- 0.44277 0.45553 0.46627 0.56987 0.80696 Eigenvalues --- 0.84595 0.94551 0.96458 Eigenvectors required to have negative eigenvalues: R1 R8 R15 D17 D54 1 0.58093 0.56496 0.18952 0.14725 -0.12416 D29 D15 D53 D23 R5 1 0.12026 -0.11736 -0.11710 -0.11362 -0.10915 RFO step: Lambda0=8.513527739D-05 Lambda=-4.55984773D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06881845 RMS(Int)= 0.00309376 Iteration 2 RMS(Cart)= 0.00346872 RMS(Int)= 0.00075129 Iteration 3 RMS(Cart)= 0.00000788 RMS(Int)= 0.00075125 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00075125 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.97772 -0.00168 0.00000 0.08820 0.08836 4.06608 R2 2.65929 0.00513 0.00000 0.00360 0.00319 2.66248 R3 2.82301 0.00143 0.00000 -0.00522 -0.00518 2.81783 R4 2.07234 -0.00086 0.00000 -0.00498 -0.00498 2.06736 R5 2.63543 0.00739 0.00000 -0.00027 0.00011 2.63555 R6 2.08410 0.00020 0.00000 -0.00104 -0.00104 2.08306 R7 2.81920 0.00239 0.00000 -0.00314 -0.00316 2.81604 R8 4.24638 -0.00454 0.00000 -0.10374 -0.10415 4.14223 R9 2.63728 -0.00033 0.00000 -0.00100 -0.00057 2.63671 R10 2.08360 0.00069 0.00000 -0.00040 -0.00040 2.08320 R11 2.76884 0.01907 0.00000 0.03595 0.03559 2.80443 R12 2.80341 -0.00024 0.00000 0.00509 0.00502 2.80843 R13 2.06313 -0.00027 0.00000 0.00064 0.00064 2.06377 R14 2.07573 -0.00035 0.00000 0.00146 0.00146 2.07718 R15 2.63904 0.00095 0.00000 -0.00225 -0.00138 2.63766 R16 2.07831 0.00013 0.00000 -0.00038 -0.00038 2.07793 R17 2.12579 0.00102 0.00000 0.00131 0.00131 2.12710 R18 2.12445 0.00127 0.00000 -0.00057 -0.00057 2.12388 R19 2.87995 -0.00047 0.00000 -0.00121 -0.00170 2.87825 R20 2.12795 0.00021 0.00000 0.00040 0.00040 2.12834 R21 2.12285 -0.00120 0.00000 0.00017 0.00017 2.12303 R22 2.64767 0.00519 0.00000 0.00969 0.00976 2.65743 R23 2.30796 -0.00023 0.00000 -0.00091 -0.00091 2.30705 R24 2.68180 -0.00435 0.00000 -0.01137 -0.01135 2.67045 R25 2.30871 -0.00542 0.00000 -0.00160 -0.00160 2.30712 A1 1.88558 0.00121 0.00000 -0.00767 -0.00840 1.87719 A2 1.81279 -0.00075 0.00000 -0.01446 -0.01402 1.79877 A3 1.58860 -0.00054 0.00000 -0.03593 -0.03526 1.55334 A4 1.85237 -0.00002 0.00000 0.00748 0.00711 1.85947 A5 2.18876 -0.00038 0.00000 0.01499 0.01433 2.20309 A6 2.06624 0.00045 0.00000 0.01464 0.01367 2.07991 A7 1.69361 -0.00333 0.00000 -0.03299 -0.03236 1.66125 A8 1.66882 0.00133 0.00000 0.01955 0.01948 1.68830 A9 1.77834 0.00140 0.00000 -0.03991 -0.03957 1.73877 A10 2.09975 0.00095 0.00000 -0.00423 -0.00394 2.09580 A11 2.05184 0.00025 0.00000 0.02469 0.02210 2.07394 A12 2.02813 -0.00085 0.00000 0.00461 0.00522 2.03335 A13 1.57386 0.00014 0.00000 0.01662 0.01742 1.59128 A14 1.74077 -0.00047 0.00000 -0.02228 -0.02196 1.71881 A15 1.70390 -0.00034 0.00000 0.04144 0.04092 1.74483 A16 2.08026 0.00045 0.00000 0.02171 0.02192 2.10218 A17 2.12043 -0.00080 0.00000 -0.02221 -0.02403 2.09640 A18 2.03003 0.00057 0.00000 -0.01204 -0.01115 2.01888 A19 1.83547 0.00027 0.00000 0.02614 0.02486 1.86033 A20 1.88161 -0.00146 0.00000 -0.00692 -0.00698 1.87464 A21 2.20987 0.00053 0.00000 -0.00926 -0.00913 2.20074 A22 1.70796 0.00052 0.00000 -0.01316 -0.01234 1.69563 A23 1.58276 -0.00122 0.00000 0.00197 0.00247 1.58523 A24 2.09839 0.00125 0.00000 0.00924 0.00910 2.10749 A25 2.12155 -0.00081 0.00000 -0.01067 -0.01039 2.11116 A26 2.03331 0.00290 0.00000 0.02310 0.02223 2.05554 A27 2.12177 -0.00217 0.00000 -0.01525 -0.01488 2.10689 A28 2.07248 -0.00149 0.00000 -0.00799 -0.00871 2.06377 A29 2.09895 0.00068 0.00000 0.00584 0.00612 2.10507 A30 2.10126 0.00080 0.00000 0.00006 0.00044 2.10170 A31 1.90132 0.00015 0.00000 -0.02383 -0.02234 1.87898 A32 1.92563 0.00053 0.00000 -0.00524 -0.00408 1.92154 A33 1.96796 -0.00029 0.00000 0.01847 0.01407 1.98204 A34 1.83710 0.00008 0.00000 0.01563 0.01491 1.85201 A35 1.91158 -0.00001 0.00000 -0.00619 -0.00461 1.90697 A36 1.91559 -0.00042 0.00000 0.00061 0.00176 1.91734 A37 1.96251 0.00018 0.00000 0.01590 0.01160 1.97411 A38 1.86527 -0.00039 0.00000 0.00410 0.00497 1.87024 A39 1.92801 0.00093 0.00000 -0.00160 0.00000 1.92801 A40 1.89172 0.00052 0.00000 0.00773 0.00897 1.90069 A41 1.93962 -0.00111 0.00000 -0.01388 -0.01276 1.92687 A42 1.87254 -0.00014 0.00000 -0.01267 -0.01329 1.85926 A43 1.91117 -0.00153 0.00000 -0.00337 -0.00352 1.90765 A44 2.34527 0.00030 0.00000 0.00523 0.00520 2.35047 A45 2.02571 0.00128 0.00000 -0.00097 -0.00098 2.02474 A46 1.88286 0.00043 0.00000 0.00013 -0.00002 1.88285 A47 1.89173 0.00270 0.00000 0.00699 0.00673 1.89846 A48 2.35247 0.00144 0.00000 0.00086 0.00098 2.35345 A49 2.03898 -0.00414 0.00000 -0.00784 -0.00771 2.03127 D1 -0.85515 0.00064 0.00000 -0.03552 -0.03553 -0.89068 D2 -2.97637 0.00003 0.00000 -0.02889 -0.02901 -3.00538 D3 1.24205 0.00022 0.00000 -0.03044 -0.03088 1.21118 D4 -2.81722 0.00051 0.00000 -0.03430 -0.03397 -2.85119 D5 1.34475 -0.00009 0.00000 -0.02767 -0.02745 1.31730 D6 -0.72002 0.00010 0.00000 -0.02922 -0.02931 -0.74933 D7 1.37830 0.00032 0.00000 -0.03667 -0.03652 1.34178 D8 -0.74292 -0.00028 0.00000 -0.03004 -0.03000 -0.77292 D9 -2.80768 -0.00009 0.00000 -0.03159 -0.03186 -2.83954 D10 -0.21837 0.00182 0.00000 0.05182 0.05206 -0.16632 D11 -2.02728 0.00166 0.00000 0.05853 0.05854 -1.96874 D12 1.57101 0.00067 0.00000 0.07180 0.07153 1.64254 D13 1.71698 0.00149 0.00000 0.03548 0.03572 1.75270 D14 -0.09192 0.00133 0.00000 0.04219 0.04220 -0.04973 D15 -2.77682 0.00034 0.00000 0.05546 0.05519 -2.72163 D16 -2.04642 0.00175 0.00000 0.09819 0.09869 -1.94774 D17 2.42786 0.00159 0.00000 0.10491 0.10517 2.53302 D18 -0.25704 0.00060 0.00000 0.11817 0.11816 -0.13888 D19 2.04932 -0.00003 0.00000 -0.04782 -0.04856 2.00076 D20 -1.14465 0.00136 0.00000 -0.02533 -0.02586 -1.17051 D21 0.06332 -0.00105 0.00000 -0.03611 -0.03605 0.02727 D22 -3.13065 0.00034 0.00000 -0.01362 -0.01335 3.13919 D23 -2.50822 -0.00095 0.00000 -0.09397 -0.09421 -2.60243 D24 0.58099 0.00043 0.00000 -0.07148 -0.07150 0.50948 D25 -1.79561 0.00030 0.00000 -0.00140 -0.00164 -1.79726 D26 1.22501 -0.00062 0.00000 -0.02827 -0.02806 1.19695 D27 -0.03735 0.00004 0.00000 0.00031 0.00061 -0.03675 D28 2.98327 -0.00088 0.00000 -0.02657 -0.02581 2.95746 D29 2.61353 0.00055 0.00000 0.05720 0.05765 2.67118 D30 -0.64903 -0.00037 0.00000 0.03033 0.03124 -0.61779 D31 -1.01056 0.00149 0.00000 -0.08682 -0.08621 -1.09677 D32 -3.08421 0.00099 0.00000 -0.10802 -0.10735 3.09162 D33 1.16737 0.00088 0.00000 -0.09445 -0.09437 1.07300 D34 0.81408 -0.00153 0.00000 -0.14080 -0.14083 0.67325 D35 -1.25957 -0.00203 0.00000 -0.16200 -0.16197 -1.42154 D36 2.99200 -0.00214 0.00000 -0.14843 -0.14898 2.84302 D37 -2.79815 -0.00055 0.00000 -0.08904 -0.08860 -2.88674 D38 1.41139 -0.00105 0.00000 -0.11024 -0.10974 1.30165 D39 -0.62022 -0.00115 0.00000 -0.09667 -0.09675 -0.71697 D40 1.21529 0.00011 0.00000 -0.03942 -0.03934 1.17595 D41 -3.13174 -0.00119 0.00000 -0.04474 -0.04498 3.10647 D42 -1.02585 -0.00008 0.00000 -0.03631 -0.03652 -1.06237 D43 -2.97884 0.00055 0.00000 -0.01623 -0.01602 -2.99485 D44 -1.04268 -0.00076 0.00000 -0.02155 -0.02166 -1.06434 D45 1.06320 0.00036 0.00000 -0.01312 -0.01320 1.05000 D46 -0.91110 0.00093 0.00000 -0.02317 -0.02258 -0.93368 D47 1.02505 -0.00037 0.00000 -0.02849 -0.02822 0.99683 D48 3.13094 0.00074 0.00000 -0.02006 -0.01977 3.11117 D49 -1.15507 -0.00081 0.00000 -0.02846 -0.02820 -1.18326 D50 1.83201 -0.00082 0.00000 -0.04374 -0.04311 1.78890 D51 -2.92261 -0.00040 0.00000 -0.01477 -0.01563 -2.93824 D52 0.06447 -0.00041 0.00000 -0.03006 -0.03055 0.03393 D53 0.57390 -0.00120 0.00000 0.02839 0.02735 0.60126 D54 -2.72220 -0.00121 0.00000 0.01311 0.01244 -2.70977 D55 -2.86147 -0.00068 0.00000 -0.10380 -0.10453 -2.96600 D56 -0.85299 -0.00021 0.00000 -0.10149 -0.10149 -0.95448 D57 1.29574 -0.00058 0.00000 -0.09137 -0.09210 1.20364 D58 1.76516 -0.00049 0.00000 -0.14534 -0.14513 1.62003 D59 -2.50955 -0.00002 0.00000 -0.14303 -0.14209 -2.65163 D60 -0.36082 -0.00039 0.00000 -0.13290 -0.13270 -0.49352 D61 -1.03117 -0.00126 0.00000 -0.10995 -0.11069 -1.14186 D62 0.97731 -0.00079 0.00000 -0.10764 -0.10765 0.86966 D63 3.12604 -0.00115 0.00000 -0.09752 -0.09827 3.02778 D64 0.09174 -0.00108 0.00000 -0.03492 -0.03504 0.05670 D65 -3.05172 -0.00031 0.00000 -0.03325 -0.03351 -3.08524 D66 -1.80659 -0.00120 0.00000 -0.05632 -0.05539 -1.86198 D67 1.33313 -0.00043 0.00000 -0.05465 -0.05386 1.27927 D68 2.81125 -0.00033 0.00000 -0.05255 -0.05255 2.75870 D69 -0.33222 0.00044 0.00000 -0.05087 -0.05102 -0.38323 D70 -0.04667 0.00001 0.00000 0.01638 0.01630 -0.03037 D71 -3.03353 0.00003 0.00000 0.03116 0.03066 -3.00287 D72 2.97394 -0.00081 0.00000 -0.01016 -0.00972 2.96422 D73 -0.01293 -0.00079 0.00000 0.00462 0.00464 -0.00828 D74 -0.29566 0.00061 0.00000 0.17433 0.17465 -0.12101 D75 1.76242 0.00058 0.00000 0.19384 0.19386 1.95628 D76 -2.46719 0.00009 0.00000 0.17511 0.17579 -2.29140 D77 -2.41583 0.00063 0.00000 0.19670 0.19704 -2.21879 D78 -0.35775 0.00060 0.00000 0.21621 0.21625 -0.14150 D79 1.69582 0.00011 0.00000 0.19748 0.19818 1.89400 D80 1.85865 0.00078 0.00000 0.18107 0.18074 2.03939 D81 -2.36645 0.00074 0.00000 0.20057 0.19995 -2.16651 D82 -0.31288 0.00025 0.00000 0.18185 0.18188 -0.13100 D83 -0.00626 0.00030 0.00000 0.01474 0.01445 0.00819 D84 -3.10618 -0.00078 0.00000 -0.00338 -0.00374 -3.10992 D85 -0.05088 0.00036 0.00000 0.01135 0.01171 -0.03917 D86 3.09220 -0.00026 0.00000 0.01001 0.01049 3.10269 Item Value Threshold Converged? Maximum Force 0.019066 0.000450 NO RMS Force 0.002088 0.000300 NO Maximum Displacement 0.329536 0.001800 NO RMS Displacement 0.068678 0.001200 NO Predicted change in Energy=-3.779305D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.176788 -1.050063 -0.308859 2 6 0 0.896214 -0.512926 -0.518307 3 6 0 -0.429035 1.726433 0.225220 4 6 0 -1.904405 0.137899 -0.098185 5 6 0 0.675437 0.466222 -1.486621 6 1 0 0.890521 0.271657 -2.546866 7 6 0 0.008507 1.628502 -1.096065 8 1 0 -0.303997 2.369699 -1.845783 9 1 0 -1.119787 2.530913 0.526743 10 1 0 1.259008 -1.510838 -0.814336 11 6 0 0.367145 1.118625 1.320226 12 1 0 1.059213 1.911350 1.719772 13 1 0 -0.305532 0.832687 2.173989 14 6 0 1.185992 -0.087933 0.880285 15 1 0 2.279734 0.176654 0.927268 16 1 0 1.033645 -0.944761 1.590772 17 6 0 -1.202476 -1.797981 0.980881 18 8 0 -1.962382 -1.078554 1.920305 19 6 0 -2.435842 0.093734 1.289003 20 8 0 -0.746858 -2.863763 1.364247 21 8 0 -3.155006 0.818016 1.958889 22 1 0 -2.400479 0.733510 -0.867498 23 1 0 -1.107263 -1.607844 -1.247412 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.151678 0.000000 3 C 2.924603 2.706260 0.000000 4 C 1.408923 2.905777 2.191974 0.000000 5 C 2.667767 1.394671 2.395493 2.948073 0.000000 6 H 3.321052 2.175007 3.397361 3.718271 1.099198 7 C 3.033039 2.389046 1.395287 2.622383 1.395787 8 H 3.849503 3.392967 2.172207 3.255202 2.170602 9 H 3.677617 3.797544 1.102380 2.594740 3.396970 10 H 2.530004 1.102307 3.796062 3.638459 2.168246 11 C 3.121035 2.514374 1.484039 2.851956 2.898114 12 H 4.229068 3.303435 2.117253 3.902964 3.537885 13 H 3.235485 3.240883 2.147495 2.863895 3.807448 14 C 2.814691 1.490184 2.515819 3.249455 2.483948 15 H 3.870451 2.116444 3.198767 4.308140 2.912813 16 H 2.916454 2.157216 3.337580 3.557649 3.404340 17 C 1.491130 2.881567 3.686560 2.324805 3.839497 18 O 2.363714 3.799780 3.618345 2.357418 4.577288 19 C 2.333806 3.838879 2.797251 1.486158 4.186035 20 O 2.504721 3.430762 4.740073 3.533920 4.608598 21 O 3.541998 4.931561 3.355853 2.501623 5.164067 22 H 2.233972 3.541711 2.463031 1.092101 3.148970 23 H 1.093999 2.396739 3.707566 2.236912 2.745358 6 7 8 9 10 6 H 0.000000 7 C 2.173430 0.000000 8 H 2.513995 1.099595 0.000000 9 H 4.311919 2.172763 2.514037 0.000000 10 H 2.512913 3.390955 4.308763 4.877797 0.000000 11 C 3.993204 2.495408 3.469760 2.198895 3.502264 12 H 4.573975 3.018762 3.844686 2.560316 4.262979 13 H 4.902220 3.380117 4.303601 2.502079 4.107308 14 C 3.458608 2.870293 3.961246 3.507130 2.213985 15 H 3.742799 3.370491 4.378919 4.154479 2.631102 16 H 4.315114 3.858974 4.958311 4.224894 2.481084 17 C 4.594457 4.185805 5.115355 4.353435 3.060091 18 O 5.469711 4.506777 5.368809 3.959827 4.247645 19 C 5.080377 3.744182 4.421726 2.872783 4.544293 20 O 5.273393 5.177273 6.155449 5.472021 3.255784 21 O 6.080019 4.471850 5.001151 3.021121 5.709454 22 H 3.723474 2.580012 2.833619 2.610505 4.293223 23 H 3.035168 3.426628 4.101724 4.503009 2.407530 11 12 13 14 15 11 C 0.000000 12 H 1.125614 0.000000 13 H 1.123907 1.797876 0.000000 14 C 1.523102 2.172083 2.178498 0.000000 15 H 2.167884 2.264267 2.944196 1.126271 0.000000 16 H 2.185172 2.859137 2.300621 1.123456 1.802927 17 C 3.329483 4.406851 3.024636 2.939245 4.003479 18 O 3.257973 4.255558 2.542115 3.460525 4.534007 19 C 2.984646 3.962915 2.422286 3.649347 4.730156 20 O 4.135499 5.117616 3.809750 3.416922 4.312232 21 O 3.592187 4.360298 2.857619 4.563814 5.568841 22 H 3.548830 4.477806 3.694493 4.073363 5.043378 23 H 4.024957 5.087487 4.278428 3.477965 4.402887 16 17 18 19 20 16 H 0.000000 17 C 2.469856 0.000000 18 O 3.017064 1.406254 0.000000 19 C 3.634126 2.279192 1.413140 0.000000 20 O 2.627561 1.220840 2.230173 3.406628 0.000000 21 O 4.559352 3.407685 2.240718 1.220873 4.439401 22 H 4.544545 3.355616 3.353707 2.249680 4.544834 23 H 3.616415 2.238416 3.323523 3.330749 2.920271 21 22 23 21 O 0.000000 22 H 2.926588 0.000000 23 H 4.512030 2.701607 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.265455 0.664581 -1.119567 2 6 0 -1.514618 1.273986 -0.075688 3 6 0 -1.227284 -1.385002 0.337911 4 6 0 0.330496 -0.741727 -1.063612 5 6 0 -2.366396 0.410887 -0.764629 6 1 0 -3.023707 0.783188 -1.563109 7 6 0 -2.228874 -0.959017 -0.535119 8 1 0 -2.784064 -1.684536 -1.147079 9 1 0 -0.958279 -2.452173 0.401348 10 1 0 -1.467445 2.340230 -0.351334 11 6 0 -0.867785 -0.560081 1.518012 12 1 0 -1.480087 -0.925167 2.389107 13 1 0 0.206863 -0.733651 1.797602 14 6 0 -1.116309 0.929277 1.318290 15 1 0 -1.957534 1.252600 1.993782 16 1 0 -0.213035 1.521859 1.626671 17 6 0 1.360250 1.175287 -0.245454 18 8 0 2.077275 0.087911 0.284677 19 6 0 1.499225 -1.099501 -0.218191 20 8 0 1.760624 2.284925 0.068956 21 8 0 2.033489 -2.145855 0.113825 22 1 0 -0.043283 -1.433716 -1.821322 23 1 0 -0.055488 1.263371 -1.977052 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2238964 0.8759970 0.6720338 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.3242584988 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Y3 Computational\Diels_Alder\exo_new_tsberny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999700 -0.016789 -0.002313 0.017677 Ang= -2.81 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.494335437614E-01 A.U. after 15 cycles NFock= 14 Conv=0.60D-08 -V/T= 0.9990 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 0.001017416 -0.000705395 -0.000545113 2 6 0.000458815 -0.002650624 0.000971495 3 6 -0.001806660 0.001450566 -0.004445267 4 6 -0.000878552 0.002605618 0.000589576 5 6 0.000285937 0.001116749 -0.000389355 6 1 -0.000606374 -0.000036155 -0.000025297 7 6 -0.001075812 0.000764723 -0.000238609 8 1 -0.000294255 -0.000100925 -0.000109383 9 1 -0.000738118 -0.000275229 -0.000445837 10 1 0.000795242 0.000116807 0.000875308 11 6 0.001635621 -0.002703543 0.003058110 12 1 0.000477617 0.000106960 -0.000183400 13 1 -0.000175517 -0.000092630 0.000657955 14 6 0.000022523 0.000262891 0.000094794 15 1 0.000188262 -0.000478796 0.000219146 16 1 -0.000593498 0.000348417 -0.000098260 17 6 -0.000279343 -0.002736285 -0.001256772 18 8 -0.002397453 0.003128658 0.000723396 19 6 0.001672721 -0.000030720 0.001169628 20 8 0.000806216 0.000308124 0.000010234 21 8 0.001312006 -0.001562000 -0.000389488 22 1 -0.000460227 -0.000229959 0.000212523 23 1 0.000633433 0.001392749 -0.000455384 ------------------------------------------------------------------- Cartesian Forces: Max 0.004445267 RMS 0.001246914 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004669705 RMS 0.000628035 Search for a saddle point. Step number 23 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 21 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.08376 -0.00336 0.00230 0.00928 0.01018 Eigenvalues --- 0.01201 0.01543 0.01722 0.01849 0.02142 Eigenvalues --- 0.02289 0.02882 0.03065 0.03231 0.03429 Eigenvalues --- 0.03504 0.03770 0.03860 0.03934 0.04093 Eigenvalues --- 0.04178 0.04295 0.04610 0.05039 0.06171 Eigenvalues --- 0.06453 0.06859 0.07285 0.07628 0.08317 Eigenvalues --- 0.09403 0.09774 0.09977 0.10325 0.11487 Eigenvalues --- 0.12592 0.13823 0.14981 0.17217 0.21332 Eigenvalues --- 0.23801 0.28402 0.30278 0.31357 0.33334 Eigenvalues --- 0.38356 0.39618 0.39842 0.40028 0.40067 Eigenvalues --- 0.40438 0.40760 0.41034 0.41143 0.42074 Eigenvalues --- 0.44368 0.45603 0.46729 0.57185 0.80687 Eigenvalues --- 0.84453 0.94582 0.96461 Eigenvectors required to have negative eigenvalues: R1 R8 R15 D17 D54 1 0.57926 0.56389 0.19053 0.14747 -0.12352 D29 D15 D53 D23 R5 1 0.12220 -0.11898 -0.11656 -0.11418 -0.10785 RFO step: Lambda0=4.973570077D-06 Lambda=-4.42448234D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09569981 RMS(Int)= 0.00361342 Iteration 2 RMS(Cart)= 0.00479318 RMS(Int)= 0.00137080 Iteration 3 RMS(Cart)= 0.00000962 RMS(Int)= 0.00137078 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00137078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.06608 -0.00071 0.00000 -0.01982 -0.02012 4.04596 R2 2.66248 0.00134 0.00000 0.00548 0.00433 2.66681 R3 2.81783 0.00029 0.00000 -0.00738 -0.00750 2.81033 R4 2.06736 -0.00028 0.00000 0.00019 0.00019 2.06755 R5 2.63555 0.00215 0.00000 0.00661 0.00613 2.64167 R6 2.08306 -0.00008 0.00000 -0.00002 -0.00002 2.08304 R7 2.81604 0.00005 0.00000 0.00320 0.00394 2.81998 R8 4.14223 -0.00172 0.00000 -0.00016 -0.00026 4.14197 R9 2.63671 -0.00043 0.00000 -0.01258 -0.01245 2.62426 R10 2.08320 0.00014 0.00000 -0.00200 -0.00200 2.08120 R11 2.80443 0.00467 0.00000 0.02939 0.02947 2.83390 R12 2.80843 -0.00019 0.00000 -0.00560 -0.00576 2.80267 R13 2.06377 -0.00007 0.00000 -0.00132 -0.00132 2.06246 R14 2.07718 -0.00009 0.00000 -0.00042 -0.00042 2.07677 R15 2.63766 0.00079 0.00000 0.00913 0.00875 2.64640 R16 2.07793 0.00009 0.00000 0.00020 0.00020 2.07814 R17 2.12710 0.00030 0.00000 -0.00003 -0.00003 2.12707 R18 2.12388 0.00063 0.00000 0.00312 0.00312 2.12700 R19 2.87825 -0.00024 0.00000 -0.00565 -0.00456 2.87368 R20 2.12834 0.00008 0.00000 0.00079 0.00079 2.12913 R21 2.12303 -0.00025 0.00000 -0.00020 -0.00020 2.12282 R22 2.65743 0.00210 0.00000 0.02108 0.02148 2.67891 R23 2.30705 0.00004 0.00000 -0.00180 -0.00180 2.30526 R24 2.67045 -0.00189 0.00000 -0.01462 -0.01425 2.65620 R25 2.30712 -0.00191 0.00000 -0.00276 -0.00276 2.30435 A1 1.87719 0.00044 0.00000 0.03369 0.02813 1.90532 A2 1.79877 -0.00054 0.00000 -0.08635 -0.08386 1.71491 A3 1.55334 -0.00001 0.00000 0.02080 0.02477 1.57810 A4 1.85947 0.00002 0.00000 0.01238 0.01300 1.87247 A5 2.20309 -0.00030 0.00000 -0.03607 -0.03614 2.16695 A6 2.07991 0.00033 0.00000 0.03735 0.03714 2.11705 A7 1.66125 -0.00085 0.00000 -0.05096 -0.05152 1.60973 A8 1.68830 0.00049 0.00000 0.02141 0.02434 1.71264 A9 1.73877 0.00015 0.00000 0.03646 0.03419 1.77296 A10 2.09580 0.00038 0.00000 0.02570 0.02564 2.12144 A11 2.07394 0.00021 0.00000 -0.00105 -0.00020 2.07373 A12 2.03335 -0.00049 0.00000 -0.02658 -0.02703 2.00632 A13 1.59128 0.00031 0.00000 0.02162 0.02099 1.61228 A14 1.71881 -0.00032 0.00000 -0.02503 -0.02278 1.69603 A15 1.74483 -0.00050 0.00000 -0.03633 -0.03831 1.70652 A16 2.10218 -0.00015 0.00000 -0.00849 -0.00909 2.09309 A17 2.09640 0.00009 0.00000 0.01176 0.01216 2.10856 A18 2.01888 0.00025 0.00000 0.01138 0.01094 2.02982 A19 1.86033 -0.00005 0.00000 -0.00640 -0.01227 1.84807 A20 1.87464 -0.00034 0.00000 -0.00980 -0.01041 1.86423 A21 2.20074 0.00015 0.00000 0.00390 0.00501 2.20575 A22 1.69563 -0.00007 0.00000 0.04715 0.05075 1.74638 A23 1.58523 -0.00019 0.00000 -0.02825 -0.02660 1.55863 A24 2.10749 0.00036 0.00000 0.00331 0.00310 2.11059 A25 2.11116 -0.00013 0.00000 -0.00403 -0.00381 2.10735 A26 2.05554 0.00062 0.00000 0.00836 0.00756 2.06310 A27 2.10689 -0.00053 0.00000 -0.00833 -0.00833 2.09856 A28 2.06377 -0.00057 0.00000 -0.00228 -0.00233 2.06144 A29 2.10507 0.00023 0.00000 0.00229 0.00235 2.10742 A30 2.10170 0.00035 0.00000 0.00040 0.00022 2.10192 A31 1.87898 0.00009 0.00000 0.00862 0.00897 1.88794 A32 1.92154 0.00010 0.00000 -0.00351 -0.00337 1.91817 A33 1.98204 -0.00001 0.00000 -0.00089 -0.00165 1.98038 A34 1.85201 0.00004 0.00000 -0.00473 -0.00484 1.84717 A35 1.90697 -0.00016 0.00000 -0.00227 -0.00139 1.90558 A36 1.91734 -0.00005 0.00000 0.00260 0.00218 1.91952 A37 1.97411 0.00004 0.00000 0.00531 0.00471 1.97882 A38 1.87024 -0.00005 0.00000 -0.01087 -0.01085 1.85940 A39 1.92801 0.00008 0.00000 0.00306 0.00344 1.93144 A40 1.90069 0.00014 0.00000 -0.00031 0.00077 1.90146 A41 1.92687 -0.00022 0.00000 -0.00576 -0.00645 1.92041 A42 1.85926 0.00002 0.00000 0.00865 0.00857 1.86782 A43 1.90765 -0.00068 0.00000 -0.01131 -0.01226 1.89539 A44 2.35047 0.00004 0.00000 0.00713 0.00697 2.35745 A45 2.02474 0.00065 0.00000 0.00549 0.00526 2.03000 A46 1.88285 0.00019 0.00000 -0.00019 -0.00027 1.88258 A47 1.89846 0.00085 0.00000 0.01223 0.01163 1.91009 A48 2.35345 0.00049 0.00000 0.00707 0.00732 2.36077 A49 2.03127 -0.00134 0.00000 -0.01930 -0.01902 2.01225 D1 -0.89068 -0.00008 0.00000 -0.14813 -0.14892 -1.03961 D2 -3.00538 -0.00039 0.00000 -0.16838 -0.16895 3.10886 D3 1.21118 -0.00004 0.00000 -0.15450 -0.15595 1.05522 D4 -2.85119 -0.00003 0.00000 -0.13701 -0.13639 -2.98758 D5 1.31730 -0.00034 0.00000 -0.15726 -0.15642 1.16088 D6 -0.74933 0.00001 0.00000 -0.14337 -0.14342 -0.89275 D7 1.34178 -0.00030 0.00000 -0.17121 -0.17088 1.17091 D8 -0.77292 -0.00061 0.00000 -0.19146 -0.19090 -0.96381 D9 -2.83954 -0.00026 0.00000 -0.17757 -0.17790 -3.01745 D10 -0.16632 0.00077 0.00000 0.17040 0.17145 0.00513 D11 -1.96874 0.00099 0.00000 0.12408 0.12373 -1.84501 D12 1.64254 0.00055 0.00000 0.12949 0.12859 1.77113 D13 1.75270 0.00035 0.00000 0.09251 0.09392 1.84662 D14 -0.04973 0.00058 0.00000 0.04619 0.04620 -0.00352 D15 -2.72163 0.00013 0.00000 0.05159 0.05107 -2.67056 D16 -1.94774 0.00056 0.00000 0.13256 0.13436 -1.81338 D17 2.53302 0.00079 0.00000 0.08624 0.08664 2.61967 D18 -0.13888 0.00034 0.00000 0.09164 0.09151 -0.04738 D19 2.00076 -0.00017 0.00000 -0.01694 -0.02116 1.97961 D20 -1.17051 0.00050 0.00000 0.04237 0.03925 -1.13126 D21 0.02727 -0.00044 0.00000 -0.02260 -0.02193 0.00534 D22 3.13919 0.00023 0.00000 0.03670 0.03848 -3.10552 D23 -2.60243 -0.00040 0.00000 -0.03203 -0.03333 -2.63576 D24 0.50948 0.00027 0.00000 0.02728 0.02708 0.53656 D25 -1.79726 0.00004 0.00000 0.04053 0.03866 -1.75860 D26 1.19695 -0.00030 0.00000 0.00934 0.00635 1.20330 D27 -0.03675 0.00018 0.00000 0.03994 0.04004 0.00329 D28 2.95746 -0.00016 0.00000 0.00875 0.00773 2.96519 D29 2.67118 0.00032 0.00000 0.02837 0.02913 2.70031 D30 -0.61779 -0.00003 0.00000 -0.00282 -0.00318 -0.62097 D31 -1.09677 0.00034 0.00000 0.02717 0.02957 -1.06721 D32 3.09162 0.00018 0.00000 0.03165 0.03307 3.12469 D33 1.07300 0.00014 0.00000 0.02589 0.02723 1.10023 D34 0.67325 -0.00051 0.00000 -0.01135 -0.01089 0.66236 D35 -1.42154 -0.00067 0.00000 -0.00688 -0.00739 -1.42893 D36 2.84302 -0.00071 0.00000 -0.01264 -0.01323 2.82979 D37 -2.88674 -0.00017 0.00000 -0.00995 -0.00864 -2.89538 D38 1.30165 -0.00033 0.00000 -0.00547 -0.00513 1.29652 D39 -0.71697 -0.00037 0.00000 -0.01123 -0.01097 -0.72795 D40 1.17595 0.00000 0.00000 -0.14098 -0.13956 1.03640 D41 3.10647 -0.00040 0.00000 -0.13583 -0.13538 2.97109 D42 -1.06237 -0.00007 0.00000 -0.13250 -0.13223 -1.19460 D43 -2.99485 -0.00013 0.00000 -0.14843 -0.14773 3.14060 D44 -1.06434 -0.00053 0.00000 -0.14329 -0.14356 -1.20790 D45 1.05000 -0.00020 0.00000 -0.13996 -0.14041 0.90960 D46 -0.93368 -0.00009 0.00000 -0.15302 -0.15118 -1.08487 D47 0.99683 -0.00049 0.00000 -0.14788 -0.14701 0.84982 D48 3.11117 -0.00016 0.00000 -0.14455 -0.14386 2.96731 D49 -1.18326 -0.00029 0.00000 -0.01435 -0.01121 -1.19448 D50 1.78890 -0.00021 0.00000 -0.01157 -0.00963 1.77926 D51 -2.93824 -0.00009 0.00000 0.00297 0.00403 -2.93421 D52 0.03393 -0.00001 0.00000 0.00575 0.00561 0.03953 D53 0.60126 -0.00067 0.00000 -0.04202 -0.04148 0.55978 D54 -2.70977 -0.00059 0.00000 -0.03925 -0.03990 -2.74966 D55 -2.96600 0.00002 0.00000 0.03485 0.03337 -2.93263 D56 -0.95448 0.00017 0.00000 0.03218 0.03080 -0.92368 D57 1.20364 0.00018 0.00000 0.03224 0.02987 1.23351 D58 1.62003 -0.00007 0.00000 0.02838 0.02918 1.64921 D59 -2.65163 0.00008 0.00000 0.02570 0.02661 -2.62502 D60 -0.49352 0.00009 0.00000 0.02577 0.02568 -0.46783 D61 -1.14186 -0.00053 0.00000 -0.01017 -0.01033 -1.15218 D62 0.86966 -0.00039 0.00000 -0.01284 -0.01289 0.85677 D63 3.02778 -0.00038 0.00000 -0.01278 -0.01382 3.01395 D64 0.05670 -0.00051 0.00000 -0.05524 -0.05614 0.00056 D65 -3.08524 -0.00025 0.00000 -0.04032 -0.04179 -3.12702 D66 -1.86198 -0.00035 0.00000 -0.06380 -0.05946 -1.92144 D67 1.27927 -0.00009 0.00000 -0.04887 -0.04511 1.23416 D68 2.75870 -0.00015 0.00000 -0.05984 -0.05978 2.69893 D69 -0.38323 0.00011 0.00000 -0.04492 -0.04542 -0.42866 D70 -0.03037 0.00012 0.00000 0.02836 0.02827 -0.00209 D71 -3.00287 0.00005 0.00000 0.02540 0.02648 -2.97639 D72 2.96422 -0.00018 0.00000 -0.00237 -0.00347 2.96075 D73 -0.00828 -0.00025 0.00000 -0.00533 -0.00527 -0.01355 D74 -0.12101 0.00003 0.00000 -0.00501 -0.00477 -0.12579 D75 1.95628 0.00009 0.00000 -0.01554 -0.01492 1.94135 D76 -2.29140 0.00006 0.00000 -0.00854 -0.00780 -2.29920 D77 -2.21879 0.00004 0.00000 -0.01380 -0.01412 -2.23291 D78 -0.14150 0.00010 0.00000 -0.02432 -0.02427 -0.16578 D79 1.89400 0.00008 0.00000 -0.01732 -0.01715 1.87685 D80 2.03939 0.00011 0.00000 -0.00827 -0.00873 2.03066 D81 -2.16651 0.00017 0.00000 -0.01879 -0.01888 -2.18538 D82 -0.13100 0.00015 0.00000 -0.01179 -0.01175 -0.14275 D83 0.00819 0.00011 0.00000 -0.01187 -0.01315 -0.00497 D84 -3.10992 -0.00042 0.00000 -0.05889 -0.06084 3.11242 D85 -0.03917 0.00022 0.00000 0.04031 0.04197 0.00280 D86 3.10269 0.00002 0.00000 0.02849 0.03079 3.13348 Item Value Threshold Converged? Maximum Force 0.004670 0.000450 NO RMS Force 0.000628 0.000300 NO Maximum Displacement 0.415711 0.001800 NO RMS Displacement 0.095468 0.001200 NO Predicted change in Energy=-2.849423D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.205605 -0.994834 -0.365289 2 6 0 0.885226 -0.541626 -0.449205 3 6 0 -0.419066 1.761147 0.159110 4 6 0 -1.921523 0.178420 -0.045187 5 6 0 0.695743 0.401833 -1.463179 6 1 0 0.910892 0.150965 -2.511286 7 6 0 0.023881 1.588841 -1.145722 8 1 0 -0.282399 2.285046 -1.939975 9 1 0 -1.114388 2.580664 0.399584 10 1 0 1.256010 -1.556455 -0.667600 11 6 0 0.339312 1.173466 1.311670 12 1 0 1.035931 1.961783 1.711984 13 1 0 -0.368362 0.932937 2.153230 14 6 0 1.143911 -0.062270 0.940101 15 1 0 2.241574 0.185918 0.994520 16 1 0 0.955009 -0.882486 1.684062 17 6 0 -1.190298 -1.849087 0.851951 18 8 0 -1.901280 -1.182235 1.881252 19 6 0 -2.352203 0.046085 1.367828 20 8 0 -0.700359 -2.927346 1.144262 21 8 0 -2.993862 0.731837 2.145635 22 1 0 -2.473356 0.810716 -0.742931 23 1 0 -1.159221 -1.432084 -1.367146 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.141031 0.000000 3 C 2.913601 2.715509 0.000000 4 C 1.411215 2.925669 2.191836 0.000000 5 C 2.602146 1.397913 2.392145 2.985079 0.000000 6 H 3.224549 2.175435 3.390057 3.755659 1.098978 7 C 2.965820 2.401237 1.388697 2.642927 1.400417 8 H 3.753606 3.402325 2.167788 3.273350 2.174992 9 H 3.657532 3.803629 1.101322 2.572949 3.390246 10 H 2.542904 1.102296 3.807337 3.673405 2.186718 11 C 3.146503 2.517984 1.499633 2.818254 2.902111 12 H 4.252191 3.310665 2.137448 3.874864 3.553988 13 H 3.280276 3.243222 2.159865 2.795469 3.806942 14 C 2.844986 1.492270 2.525410 3.228872 2.488373 15 H 3.889254 2.110294 3.202851 4.290970 2.911442 16 H 2.980052 2.161454 3.346992 3.519980 3.409078 17 C 1.487163 2.776736 3.756144 2.334594 3.739467 18 O 2.359244 3.688635 3.718364 2.358593 4.520954 19 C 2.324197 3.758718 2.852973 1.483108 4.175060 20 O 2.503722 3.277939 4.799127 3.542854 4.453233 21 O 3.533269 4.837584 3.411060 2.501176 5.171617 22 H 2.238262 3.632517 2.436618 1.091405 3.275535 23 H 1.094101 2.411492 3.615800 2.218648 2.610242 6 7 8 9 10 6 H 0.000000 7 C 2.172335 0.000000 8 H 2.510905 1.099703 0.000000 9 H 4.298647 2.160403 2.500627 0.000000 10 H 2.536448 3.411691 4.329292 4.886044 0.000000 11 C 3.998400 2.512133 3.492181 2.219313 3.494326 12 H 4.596814 3.054474 3.896062 2.594086 4.253099 13 H 4.899559 3.386318 4.311603 2.519293 4.097895 14 C 3.465810 2.886398 3.979836 3.518121 2.197694 15 H 3.750014 3.386294 4.403185 4.165482 2.601892 16 H 4.320984 3.870676 4.969716 4.233875 2.464782 17 C 4.441460 4.157436 5.070521 4.453436 2.894666 18 O 5.383319 4.532955 5.407827 4.119946 4.074944 19 C 5.070139 3.787321 4.498732 2.982242 4.441881 20 O 5.043328 5.115125 6.070934 5.573522 2.998261 21 O 6.105032 4.546895 5.143607 3.162163 5.586768 22 H 3.874982 2.646491 2.899458 2.506961 4.417844 23 H 2.846132 3.251884 3.861865 4.384688 2.517573 11 12 13 14 15 11 C 0.000000 12 H 1.125599 0.000000 13 H 1.125558 1.795902 0.000000 14 C 1.520687 2.168929 2.179241 0.000000 15 H 2.166665 2.263189 2.951680 1.126686 0.000000 16 H 2.178233 2.845557 2.295036 1.123350 1.808924 17 C 3.418607 4.496496 3.179396 2.940921 3.992407 18 O 3.300607 4.305893 2.626359 3.378355 4.452121 19 C 2.918628 3.907402 2.310624 3.523848 4.611040 20 O 4.233864 5.219252 4.003751 3.413455 4.286001 21 O 3.464185 4.235570 2.633200 4.382360 5.388216 22 H 3.502010 4.434711 3.582414 4.084033 5.063563 23 H 4.026232 5.081148 4.314143 3.536128 4.445312 16 17 18 19 20 16 H 0.000000 17 C 2.495810 0.000000 18 O 2.878736 1.417621 0.000000 19 C 3.449623 2.282067 1.405599 0.000000 20 O 2.685718 1.219889 2.242940 3.408792 0.000000 21 O 4.290998 3.404060 2.219753 1.219411 4.433116 22 H 4.528898 3.356254 3.344468 2.248253 4.547321 23 H 3.752585 2.258152 3.341432 3.329905 2.958637 21 22 23 21 O 0.000000 22 H 2.936147 0.000000 23 H 4.515317 2.673339 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.253688 0.672586 -1.114752 2 6 0 -1.387102 1.319722 0.098935 3 6 0 -1.340730 -1.394192 0.179593 4 6 0 0.316675 -0.737088 -1.095306 5 6 0 -2.311160 0.616487 -0.679356 6 1 0 -2.921761 1.134883 -1.431808 7 6 0 -2.285349 -0.782970 -0.634400 8 1 0 -2.884591 -1.374142 -1.342051 9 1 0 -1.159535 -2.477089 0.093505 10 1 0 -1.245975 2.406983 -0.015098 11 6 0 -0.887668 -0.743835 1.452648 12 1 0 -1.509762 -1.153209 2.296676 13 1 0 0.173232 -1.043609 1.679602 14 6 0 -1.006603 0.772078 1.433917 15 1 0 -1.817185 1.084297 2.151480 16 1 0 -0.050287 1.237578 1.795419 17 6 0 1.362445 1.176255 -0.261154 18 8 0 2.078375 0.065502 0.251995 19 6 0 1.467090 -1.103248 -0.233866 20 8 0 1.747565 2.278215 0.093101 21 8 0 1.985382 -2.148430 0.121004 22 1 0 -0.035298 -1.411675 -1.877747 23 1 0 -0.127129 1.258932 -1.956319 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2195373 0.8876229 0.6802183 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.0848999130 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Y3 Computational\Diels_Alder\exo_new_tsberny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999378 -0.032258 -0.003605 0.013810 Ang= -4.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.493444791975E-01 A.U. after 16 cycles NFock= 15 Conv=0.22D-08 -V/T= 0.9990 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 -0.002479645 -0.000924278 -0.003360393 2 6 0.000693616 0.004017974 0.000097750 3 6 0.000478768 -0.003313284 0.009091154 4 6 0.003429259 -0.000209677 -0.000359359 5 6 -0.001048925 0.000365555 0.001101148 6 1 0.000328811 -0.000010040 -0.000178062 7 6 0.004713447 -0.004301626 -0.002529162 8 1 0.000366892 -0.000236523 -0.000095093 9 1 0.000454410 0.000487434 0.001667144 10 1 -0.000609594 0.000323341 -0.001891161 11 6 -0.003504024 0.003959141 -0.004551665 12 1 -0.000298969 0.000392447 -0.001326082 13 1 0.001364831 0.000981778 -0.000100510 14 6 -0.000667691 0.001220336 -0.001759230 15 1 0.000038220 -0.000764324 0.001046420 16 1 -0.000256810 -0.000115419 -0.000576419 17 6 -0.001851604 0.003995244 0.004570661 18 8 0.005891430 -0.007749706 -0.003825219 19 6 -0.002972255 -0.000668344 -0.000023126 20 8 -0.001598537 -0.000036088 0.000134528 21 8 -0.002881947 0.004511809 0.002034989 22 1 -0.000322396 -0.000196727 -0.000138170 23 1 0.000732712 -0.001729024 0.000969858 ------------------------------------------------------------------- Cartesian Forces: Max 0.009091154 RMS 0.002574959 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008392378 RMS 0.001330969 Search for a saddle point. Step number 24 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.08383 0.00086 0.00383 0.00940 0.01018 Eigenvalues --- 0.01205 0.01551 0.01714 0.01845 0.02144 Eigenvalues --- 0.02299 0.02862 0.03062 0.03334 0.03406 Eigenvalues --- 0.03496 0.03763 0.03853 0.03907 0.04085 Eigenvalues --- 0.04164 0.04273 0.04599 0.05040 0.06186 Eigenvalues --- 0.06459 0.06877 0.07242 0.07627 0.08307 Eigenvalues --- 0.09387 0.09743 0.09912 0.10259 0.11442 Eigenvalues --- 0.12487 0.13783 0.15017 0.17104 0.21388 Eigenvalues --- 0.23920 0.28376 0.30242 0.31473 0.33393 Eigenvalues --- 0.38342 0.39627 0.39845 0.40023 0.40064 Eigenvalues --- 0.40436 0.40765 0.41030 0.41140 0.42052 Eigenvalues --- 0.44387 0.45608 0.46714 0.57289 0.80501 Eigenvalues --- 0.83878 0.94701 0.96460 Eigenvectors required to have negative eigenvalues: R1 R8 R15 D17 D29 1 0.58172 0.56142 0.19026 0.14538 0.12308 D23 D54 D15 D53 D34 1 -0.12212 -0.12138 -0.11861 -0.11391 -0.10698 RFO step: Lambda0=1.878686632D-06 Lambda=-2.05064182D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03665714 RMS(Int)= 0.00097290 Iteration 2 RMS(Cart)= 0.00112381 RMS(Int)= 0.00026665 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00026665 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.04596 0.00160 0.00000 0.05907 0.05899 4.10496 R2 2.66681 0.00015 0.00000 -0.00417 -0.00399 2.66282 R3 2.81033 0.00083 0.00000 0.00218 0.00220 2.81253 R4 2.06755 -0.00017 0.00000 -0.00235 -0.00235 2.06520 R5 2.64167 -0.00325 0.00000 -0.00751 -0.00746 2.63421 R6 2.08304 -0.00013 0.00000 -0.00008 -0.00008 2.08296 R7 2.81998 -0.00057 0.00000 -0.00484 -0.00487 2.81512 R8 4.14197 0.00138 0.00000 -0.02976 -0.02963 4.11234 R9 2.62426 0.00401 0.00000 0.00986 0.00984 2.63410 R10 2.08120 0.00044 0.00000 0.00167 0.00167 2.08286 R11 2.83390 -0.00839 0.00000 -0.02814 -0.02822 2.80568 R12 2.80267 0.00244 0.00000 0.01000 0.01003 2.81269 R13 2.06246 0.00014 0.00000 0.00216 0.00216 2.06462 R14 2.07677 0.00024 0.00000 0.00090 0.00090 2.07767 R15 2.64640 -0.00377 0.00000 -0.00926 -0.00922 2.63718 R16 2.07814 -0.00018 0.00000 -0.00047 -0.00047 2.07767 R17 2.12707 -0.00038 0.00000 0.00085 0.00085 2.12792 R18 2.12700 -0.00114 0.00000 -0.00310 -0.00310 2.12390 R19 2.87368 0.00024 0.00000 0.00354 0.00342 2.87710 R20 2.12913 -0.00008 0.00000 -0.00079 -0.00079 2.12833 R21 2.12282 -0.00025 0.00000 0.00073 0.00073 2.12355 R22 2.67891 -0.00571 0.00000 -0.01554 -0.01561 2.66331 R23 2.30526 -0.00058 0.00000 0.00147 0.00147 2.30673 R24 2.65620 0.00439 0.00000 0.00962 0.00955 2.66575 R25 2.30435 0.00535 0.00000 0.00246 0.00246 2.30681 A1 1.90532 -0.00111 0.00000 -0.02879 -0.02881 1.87651 A2 1.71491 0.00172 0.00000 0.01379 0.01366 1.72858 A3 1.57810 -0.00055 0.00000 -0.00831 -0.00780 1.57030 A4 1.87247 -0.00086 0.00000 -0.00431 -0.00422 1.86825 A5 2.16695 0.00152 0.00000 0.02957 0.02946 2.19641 A6 2.11705 -0.00065 0.00000 -0.01339 -0.01360 2.10345 A7 1.60973 0.00098 0.00000 0.00603 0.00628 1.61601 A8 1.71264 -0.00086 0.00000 -0.01551 -0.01528 1.69736 A9 1.77296 0.00016 0.00000 -0.02132 -0.02156 1.75140 A10 2.12144 -0.00095 0.00000 -0.01679 -0.01691 2.10453 A11 2.07373 -0.00045 0.00000 0.01161 0.01126 2.08499 A12 2.00632 0.00123 0.00000 0.01748 0.01748 2.02379 A13 1.61228 -0.00097 0.00000 0.01129 0.01157 1.62385 A14 1.69603 0.00012 0.00000 0.01157 0.01161 1.70764 A15 1.70652 0.00182 0.00000 0.02652 0.02656 1.73309 A16 2.09309 0.00120 0.00000 0.01031 0.00990 2.10299 A17 2.10856 -0.00069 0.00000 -0.01497 -0.01579 2.09277 A18 2.02982 -0.00082 0.00000 -0.01205 -0.01224 2.01758 A19 1.84807 0.00012 0.00000 0.02410 0.02397 1.87204 A20 1.86423 0.00045 0.00000 0.00319 0.00299 1.86722 A21 2.20575 -0.00034 0.00000 -0.00323 -0.00337 2.20238 A22 1.74638 0.00058 0.00000 0.00366 0.00359 1.74997 A23 1.55863 0.00013 0.00000 0.00043 0.00046 1.55910 A24 2.11059 -0.00052 0.00000 -0.01383 -0.01393 2.09666 A25 2.10735 0.00033 0.00000 0.00121 0.00131 2.10865 A26 2.06310 -0.00085 0.00000 -0.00305 -0.00331 2.05980 A27 2.09856 0.00055 0.00000 0.00357 0.00370 2.10227 A28 2.06144 0.00113 0.00000 0.00161 0.00130 2.06274 A29 2.10742 -0.00014 0.00000 0.00039 0.00054 2.10796 A30 2.10192 -0.00099 0.00000 -0.00164 -0.00147 2.10045 A31 1.88794 -0.00035 0.00000 -0.01241 -0.01188 1.87606 A32 1.91817 0.00008 0.00000 0.00552 0.00586 1.92403 A33 1.98038 -0.00031 0.00000 0.00218 0.00072 1.98110 A34 1.84717 -0.00010 0.00000 0.00417 0.00397 1.85114 A35 1.90558 0.00046 0.00000 -0.00165 -0.00125 1.90432 A36 1.91952 0.00023 0.00000 0.00203 0.00244 1.92196 A37 1.97882 0.00057 0.00000 0.00337 0.00194 1.98076 A38 1.85940 -0.00027 0.00000 0.01028 0.01055 1.86995 A39 1.93144 -0.00011 0.00000 -0.00805 -0.00747 1.92398 A40 1.90146 0.00012 0.00000 0.00149 0.00201 1.90347 A41 1.92041 -0.00018 0.00000 0.00271 0.00296 1.92338 A42 1.86782 -0.00016 0.00000 -0.01030 -0.01048 1.85734 A43 1.89539 0.00200 0.00000 0.00769 0.00761 1.90300 A44 2.35745 -0.00015 0.00000 -0.00495 -0.00514 2.35230 A45 2.03000 -0.00184 0.00000 -0.00193 -0.00212 2.02787 A46 1.88258 0.00070 0.00000 0.00078 0.00077 1.88335 A47 1.91009 -0.00229 0.00000 -0.00730 -0.00722 1.90288 A48 2.36077 -0.00119 0.00000 -0.00721 -0.00726 2.35351 A49 2.01225 0.00348 0.00000 0.01458 0.01454 2.02679 D1 -1.03961 -0.00081 0.00000 -0.01069 -0.01077 -1.05038 D2 3.10886 0.00009 0.00000 0.00737 0.00732 3.11617 D3 1.05522 -0.00099 0.00000 -0.00060 -0.00109 1.05414 D4 -2.98758 -0.00028 0.00000 -0.00344 -0.00338 -2.99097 D5 1.16088 0.00062 0.00000 0.01462 0.01470 1.17559 D6 -0.89275 -0.00046 0.00000 0.00664 0.00630 -0.88645 D7 1.17091 0.00031 0.00000 0.01025 0.01052 1.18143 D8 -0.96381 0.00121 0.00000 0.02831 0.02861 -0.93521 D9 -3.01745 0.00013 0.00000 0.02034 0.02020 -2.99724 D10 0.00513 -0.00090 0.00000 0.00973 0.00971 0.01484 D11 -1.84501 -0.00177 0.00000 -0.00511 -0.00519 -1.85021 D12 1.77113 -0.00078 0.00000 0.02833 0.02824 1.79938 D13 1.84662 0.00021 0.00000 0.01143 0.01146 1.85808 D14 -0.00352 -0.00066 0.00000 -0.00341 -0.00345 -0.00697 D15 -2.67056 0.00033 0.00000 0.03003 0.02999 -2.64057 D16 -1.81338 -0.00010 0.00000 0.02770 0.02806 -1.78531 D17 2.61967 -0.00097 0.00000 0.01286 0.01316 2.63282 D18 -0.04738 0.00002 0.00000 0.04630 0.04659 -0.00078 D19 1.97961 -0.00027 0.00000 -0.03272 -0.03283 1.94678 D20 -1.13126 -0.00095 0.00000 -0.06824 -0.06834 -1.19959 D21 0.00534 0.00050 0.00000 -0.00570 -0.00571 -0.00036 D22 -3.10552 -0.00018 0.00000 -0.04121 -0.04122 3.13645 D23 -2.63576 0.00002 0.00000 -0.03673 -0.03651 -2.67227 D24 0.53656 -0.00067 0.00000 -0.07224 -0.07202 0.46454 D25 -1.75860 0.00043 0.00000 -0.01241 -0.01259 -1.77119 D26 1.20330 0.00074 0.00000 -0.00117 -0.00119 1.20211 D27 0.00329 -0.00012 0.00000 -0.02963 -0.02930 -0.02601 D28 2.96519 0.00019 0.00000 -0.01839 -0.01790 2.94730 D29 2.70031 -0.00024 0.00000 0.00662 0.00668 2.70699 D30 -0.62097 0.00007 0.00000 0.01786 0.01808 -0.60289 D31 -1.06721 -0.00046 0.00000 -0.06513 -0.06485 -1.13205 D32 3.12469 -0.00076 0.00000 -0.07583 -0.07566 3.04903 D33 1.10023 -0.00036 0.00000 -0.06528 -0.06529 1.03494 D34 0.66236 0.00066 0.00000 -0.06716 -0.06707 0.59529 D35 -1.42893 0.00036 0.00000 -0.07786 -0.07788 -1.50681 D36 2.82979 0.00076 0.00000 -0.06731 -0.06751 2.76228 D37 -2.89538 0.00004 0.00000 -0.04168 -0.04118 -2.93656 D38 1.29652 -0.00027 0.00000 -0.05239 -0.05200 1.24452 D39 -0.72795 0.00014 0.00000 -0.04184 -0.04162 -0.76957 D40 1.03640 -0.00091 0.00000 -0.01469 -0.01463 1.02177 D41 2.97109 -0.00017 0.00000 -0.00269 -0.00261 2.96848 D42 -1.19460 -0.00062 0.00000 -0.01637 -0.01639 -1.21100 D43 3.14060 0.00016 0.00000 -0.00088 -0.00089 3.13971 D44 -1.20790 0.00090 0.00000 0.01112 0.01113 -1.19677 D45 0.90960 0.00045 0.00000 -0.00255 -0.00266 0.90694 D46 -1.08487 -0.00027 0.00000 -0.00506 -0.00475 -1.08961 D47 0.84982 0.00047 0.00000 0.00694 0.00727 0.85710 D48 2.96731 0.00002 0.00000 -0.00674 -0.00651 2.96080 D49 -1.19448 -0.00033 0.00000 0.00331 0.00340 -1.19108 D50 1.77926 -0.00038 0.00000 0.00558 0.00579 1.78506 D51 -2.93421 -0.00006 0.00000 -0.01825 -0.01863 -2.95284 D52 0.03953 -0.00011 0.00000 -0.01598 -0.01624 0.02330 D53 0.55978 0.00111 0.00000 0.03909 0.03889 0.59867 D54 -2.74966 0.00106 0.00000 0.04136 0.04128 -2.70838 D55 -2.93263 -0.00039 0.00000 -0.06979 -0.06989 -3.00252 D56 -0.92368 -0.00066 0.00000 -0.06876 -0.06867 -0.99235 D57 1.23351 -0.00053 0.00000 -0.06032 -0.06044 1.17307 D58 1.64921 -0.00022 0.00000 -0.09635 -0.09614 1.55307 D59 -2.62502 -0.00049 0.00000 -0.09532 -0.09493 -2.71995 D60 -0.46783 -0.00036 0.00000 -0.08688 -0.08670 -0.55453 D61 -1.15218 0.00052 0.00000 -0.04536 -0.04569 -1.19788 D62 0.85677 0.00025 0.00000 -0.04433 -0.04447 0.81229 D63 3.01395 0.00038 0.00000 -0.03589 -0.03624 2.97771 D64 0.00056 0.00063 0.00000 0.01162 0.01157 0.01214 D65 -3.12702 0.00033 0.00000 0.00437 0.00431 -3.12271 D66 -1.92144 0.00014 0.00000 -0.01694 -0.01688 -1.93832 D67 1.23416 -0.00016 0.00000 -0.02419 -0.02414 1.21002 D68 2.69893 -0.00026 0.00000 -0.01649 -0.01635 2.68257 D69 -0.42866 -0.00056 0.00000 -0.02373 -0.02361 -0.45227 D70 -0.00209 -0.00002 0.00000 -0.00323 -0.00325 -0.00534 D71 -2.97639 -0.00005 0.00000 -0.00569 -0.00583 -2.98222 D72 2.96075 0.00027 0.00000 0.00771 0.00786 2.96861 D73 -0.01355 0.00024 0.00000 0.00524 0.00528 -0.00827 D74 -0.12579 0.00050 0.00000 0.09812 0.09832 -0.02747 D75 1.94135 0.00060 0.00000 0.11414 0.11422 2.05557 D76 -2.29920 0.00037 0.00000 0.10412 0.10442 -2.19478 D77 -2.23291 0.00082 0.00000 0.11369 0.11384 -2.11907 D78 -0.16578 0.00092 0.00000 0.12971 0.12975 -0.03603 D79 1.87685 0.00069 0.00000 0.11969 0.11995 1.99680 D80 2.03066 0.00055 0.00000 0.10848 0.10841 2.13907 D81 -2.18538 0.00065 0.00000 0.12450 0.12431 -2.06107 D82 -0.14275 0.00042 0.00000 0.11448 0.11451 -0.02824 D83 -0.00497 -0.00011 0.00000 0.01292 0.01295 0.00798 D84 3.11242 0.00045 0.00000 0.04080 0.04094 -3.12983 D85 0.00280 -0.00031 0.00000 -0.01519 -0.01514 -0.01234 D86 3.13348 -0.00011 0.00000 -0.00970 -0.00956 3.12392 Item Value Threshold Converged? Maximum Force 0.008392 0.000450 NO RMS Force 0.001331 0.000300 NO Maximum Displacement 0.184626 0.001800 NO RMS Displacement 0.036677 0.001200 NO Predicted change in Energy=-1.271671D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.213266 -1.013461 -0.368955 2 6 0 0.901029 -0.521738 -0.450387 3 6 0 -0.435797 1.753343 0.161367 4 6 0 -1.910184 0.164889 -0.035233 5 6 0 0.708301 0.417739 -1.462008 6 1 0 0.943494 0.175128 -2.508253 7 6 0 0.022386 1.591014 -1.145037 8 1 0 -0.282532 2.287926 -1.938850 9 1 0 -1.129484 2.572051 0.413096 10 1 0 1.270057 -1.533037 -0.687154 11 6 0 0.353063 1.209419 1.295467 12 1 0 1.081457 2.006776 1.614284 13 1 0 -0.314498 1.026056 2.180869 14 6 0 1.121930 -0.057877 0.947907 15 1 0 2.225093 0.138192 1.062204 16 1 0 0.868070 -0.877191 1.673894 17 6 0 -1.206460 -1.874816 0.844776 18 8 0 -1.891275 -1.211683 1.882841 19 6 0 -2.342718 0.027512 1.382307 20 8 0 -0.759331 -2.978435 1.113355 21 8 0 -2.977558 0.722204 2.159814 22 1 0 -2.478483 0.795066 -0.723404 23 1 0 -1.147728 -1.457844 -1.365232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.172249 0.000000 3 C 2.922483 2.708753 0.000000 4 C 1.409104 2.923479 2.176156 0.000000 5 C 2.633537 1.393965 2.393355 2.992672 0.000000 6 H 3.262047 2.173071 3.394123 3.776163 1.099456 7 C 2.985369 2.391291 1.393906 2.645812 1.395538 8 H 3.772266 3.392721 2.172598 3.283336 2.169500 9 H 3.670765 3.800015 1.102203 2.570003 3.396253 10 H 2.556971 1.102255 3.798713 3.663589 2.172900 11 C 3.188241 2.518964 1.484701 2.825613 2.890783 12 H 4.280282 3.269374 2.115952 3.881155 3.482508 13 H 3.386594 3.285831 2.149895 2.863378 3.832326 14 C 2.846122 1.489695 2.515090 3.195294 2.490982 15 H 3.898311 2.115794 3.240456 4.278503 2.958116 16 H 2.919548 2.154067 3.302653 3.424287 3.396506 17 C 1.488329 2.819535 3.771540 2.330245 3.774039 18 O 2.359995 3.703639 3.724684 2.360999 4.538814 19 C 2.329421 3.765944 2.847022 1.488414 4.189406 20 O 2.502883 3.352230 4.837425 3.538955 4.507819 21 O 3.538352 4.837767 3.393758 2.503622 5.176472 22 H 2.235437 3.637254 2.423568 1.092550 3.292948 23 H 1.092858 2.431181 3.626165 2.232375 2.640458 6 7 8 9 10 6 H 0.000000 7 C 2.170606 0.000000 8 H 2.508241 1.099455 0.000000 9 H 4.310076 2.171869 2.515890 0.000000 10 H 2.518110 3.395001 4.310109 4.880583 0.000000 11 C 3.985807 2.492193 3.468136 2.198475 3.506099 12 H 4.513234 2.984684 3.816317 2.578885 4.226400 13 H 4.928944 3.390328 4.308762 2.485825 4.157562 14 C 3.468598 2.882404 3.976012 3.503057 2.207139 15 H 3.793682 3.440134 4.462720 4.195020 2.601029 16 H 4.313168 3.841040 4.939005 4.180563 2.483198 17 C 4.479662 4.181076 5.092213 4.468433 2.932022 18 O 5.407482 4.548104 5.425923 4.130026 4.086828 19 C 5.094843 3.798120 4.514855 2.980936 4.446360 20 O 5.095156 5.156673 6.105559 5.606716 3.073991 21 O 6.120849 4.547146 5.149146 3.144572 5.588701 22 H 3.908956 2.658130 2.920298 2.503818 4.412814 23 H 2.888997 3.273100 3.886952 4.404864 2.512196 11 12 13 14 15 11 C 0.000000 12 H 1.126046 0.000000 13 H 1.123920 1.797642 0.000000 14 C 1.522496 2.169905 2.181383 0.000000 15 H 2.169432 2.259270 2.913629 1.126265 0.000000 16 H 2.182288 2.892465 2.297355 1.123734 1.801854 17 C 3.485361 4.570937 3.315992 2.955217 3.984348 18 O 3.353177 4.389503 2.753638 3.359283 4.409092 19 C 2.944771 3.961851 2.397596 3.492819 4.580350 20 O 4.336900 5.337766 4.168142 3.477955 4.315410 21 O 3.475271 4.292241 2.680422 4.345464 5.349149 22 H 3.502168 4.427888 3.629186 4.060021 5.073806 23 H 4.055365 5.084326 4.408953 3.530137 4.451482 16 17 18 19 20 16 H 0.000000 17 C 2.446705 0.000000 18 O 2.787387 1.409361 0.000000 19 C 3.348532 2.280104 1.410652 0.000000 20 O 2.716222 1.220669 2.234909 3.408103 0.000000 21 O 4.193214 3.407438 2.235318 1.220712 4.439633 22 H 4.443298 3.347462 3.341312 2.245348 4.535248 23 H 3.692815 2.249766 3.341172 3.344136 2.933674 21 22 23 21 O 0.000000 22 H 2.927000 0.000000 23 H 4.530655 2.694152 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.291936 0.701566 -1.101153 2 6 0 -1.369387 1.348740 0.139750 3 6 0 -1.376463 -1.359971 0.126614 4 6 0 0.300546 -0.707506 -1.097144 5 6 0 -2.305059 0.699359 -0.663967 6 1 0 -2.908702 1.260601 -1.391583 7 6 0 -2.310124 -0.696165 -0.667497 8 1 0 -2.924462 -1.247590 -1.393666 9 1 0 -1.225119 -2.446709 0.021979 10 1 0 -1.202289 2.433783 0.041133 11 6 0 -0.964389 -0.777321 1.428555 12 1 0 -1.676401 -1.161490 2.211775 13 1 0 0.052625 -1.156807 1.719875 14 6 0 -0.979747 0.745012 1.444695 15 1 0 -1.727444 1.097202 2.209800 16 1 0 0.020021 1.139714 1.772494 17 6 0 1.417764 1.147133 -0.235645 18 8 0 2.082609 0.013533 0.273502 19 6 0 1.438133 -1.132880 -0.236720 20 8 0 1.864385 2.231276 0.103760 21 8 0 1.909475 -2.208124 0.097684 22 1 0 -0.050884 -1.357027 -1.902305 23 1 0 -0.068357 1.337043 -1.913985 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2204265 0.8789839 0.6741294 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.4176274245 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Y3 Computational\Diels_Alder\exo_new_tsberny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999811 -0.011210 0.002704 0.015634 Ang= -2.23 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.503414606496E-01 A.U. after 15 cycles NFock= 14 Conv=0.39D-08 -V/T= 0.9989 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 -0.000115687 0.000022961 0.000039562 2 6 0.000549141 -0.000298938 -0.000410952 3 6 -0.001421102 0.002066365 -0.002177493 4 6 -0.000768216 -0.000051302 -0.000081480 5 6 0.000656306 -0.001578977 -0.000428305 6 1 -0.000018364 -0.000021450 -0.000053064 7 6 -0.001134811 0.001834311 0.000150528 8 1 -0.000273686 0.000012087 -0.000030930 9 1 -0.000552933 0.000012842 -0.000416591 10 1 0.000085298 0.000067934 0.000039563 11 6 0.002034964 -0.001797785 0.002740153 12 1 0.000303492 0.000179086 -0.000071330 13 1 0.000077104 -0.000221005 0.000374468 14 6 -0.000134428 -0.000281224 0.000100935 15 1 0.000035012 -0.000192719 0.000203861 16 1 -0.000363472 0.000114662 0.000046855 17 6 -0.000175646 -0.000220234 -0.000116698 18 8 0.000073081 0.000677784 -0.000058063 19 6 0.000078698 -0.000215405 0.000386480 20 8 -0.000136250 0.000356658 0.000098655 21 8 0.000434496 -0.000504147 -0.000325174 22 1 0.000300138 0.000022025 -0.000264226 23 1 0.000466866 0.000016471 0.000253244 ------------------------------------------------------------------- Cartesian Forces: Max 0.002740153 RMS 0.000742217 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003926321 RMS 0.000403172 Search for a saddle point. Step number 25 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 18 19 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.07563 0.00161 0.00378 0.00953 0.01017 Eigenvalues --- 0.01104 0.01543 0.01661 0.01823 0.02163 Eigenvalues --- 0.02276 0.02835 0.03081 0.03357 0.03386 Eigenvalues --- 0.03501 0.03780 0.03832 0.03905 0.04092 Eigenvalues --- 0.04165 0.04317 0.04591 0.05009 0.06189 Eigenvalues --- 0.06465 0.06879 0.07232 0.07633 0.08346 Eigenvalues --- 0.09405 0.09789 0.09954 0.10296 0.11516 Eigenvalues --- 0.12614 0.14017 0.15035 0.17322 0.21554 Eigenvalues --- 0.24064 0.28414 0.30360 0.31700 0.33887 Eigenvalues --- 0.38359 0.39651 0.39845 0.40035 0.40071 Eigenvalues --- 0.40449 0.40817 0.41034 0.41159 0.42072 Eigenvalues --- 0.44471 0.45626 0.46766 0.57350 0.80637 Eigenvalues --- 0.84042 0.94725 0.96503 Eigenvectors required to have negative eigenvalues: R1 R8 R15 D17 D29 1 0.58424 0.56915 0.18807 0.14617 0.12293 D23 D54 D15 D53 D34 1 -0.12261 -0.11455 -0.11215 -0.11103 -0.10812 RFO step: Lambda0=6.360429440D-06 Lambda=-1.98015910D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01495178 RMS(Int)= 0.00012871 Iteration 2 RMS(Cart)= 0.00014742 RMS(Int)= 0.00004277 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004277 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.10496 -0.00005 0.00000 0.00346 0.00347 4.10842 R2 2.66282 0.00021 0.00000 0.00095 0.00094 2.66376 R3 2.81253 -0.00008 0.00000 -0.00234 -0.00234 2.81019 R4 2.06520 -0.00021 0.00000 -0.00033 -0.00033 2.06487 R5 2.63421 0.00042 0.00000 -0.00064 -0.00063 2.63359 R6 2.08296 -0.00004 0.00000 0.00014 0.00014 2.08310 R7 2.81512 0.00047 0.00000 -0.00008 -0.00007 2.81504 R8 4.11234 0.00003 0.00000 -0.02789 -0.02791 4.08443 R9 2.63410 -0.00001 0.00000 0.00104 0.00103 2.63513 R10 2.08286 0.00026 0.00000 -0.00021 -0.00021 2.08266 R11 2.80568 0.00393 0.00000 0.01395 0.01395 2.81963 R12 2.81269 -0.00009 0.00000 -0.00137 -0.00137 2.81133 R13 2.06462 0.00002 0.00000 0.00037 0.00037 2.06499 R14 2.07767 0.00005 0.00000 0.00006 0.00006 2.07773 R15 2.63718 0.00214 0.00000 0.00455 0.00455 2.64174 R16 2.07767 0.00011 0.00000 -0.00011 -0.00011 2.07756 R17 2.12792 0.00030 0.00000 0.00012 0.00012 2.12804 R18 2.12390 0.00029 0.00000 -0.00016 -0.00016 2.12374 R19 2.87710 -0.00006 0.00000 -0.00018 -0.00017 2.87694 R20 2.12833 0.00002 0.00000 0.00000 0.00000 2.12834 R21 2.12355 0.00003 0.00000 0.00044 0.00044 2.12399 R22 2.66331 -0.00013 0.00000 0.00217 0.00216 2.66547 R23 2.30673 -0.00035 0.00000 -0.00036 -0.00036 2.30637 R24 2.66575 -0.00069 0.00000 -0.00282 -0.00283 2.66292 R25 2.30681 -0.00072 0.00000 -0.00080 -0.00080 2.30601 A1 1.87651 0.00034 0.00000 -0.00168 -0.00177 1.87474 A2 1.72858 -0.00017 0.00000 0.01105 0.01110 1.73968 A3 1.57030 -0.00021 0.00000 -0.01065 -0.01063 1.55967 A4 1.86825 -0.00011 0.00000 0.00045 0.00042 1.86868 A5 2.19641 0.00006 0.00000 0.00123 0.00124 2.19766 A6 2.10345 0.00008 0.00000 -0.00016 -0.00014 2.10331 A7 1.61601 -0.00027 0.00000 0.00540 0.00545 1.62145 A8 1.69736 0.00016 0.00000 0.00205 0.00202 1.69939 A9 1.75140 -0.00005 0.00000 -0.01390 -0.01394 1.73746 A10 2.10453 0.00001 0.00000 0.00086 0.00085 2.10538 A11 2.08499 0.00035 0.00000 0.00363 0.00358 2.08857 A12 2.02379 -0.00029 0.00000 -0.00200 -0.00196 2.02183 A13 1.62385 -0.00005 0.00000 0.00248 0.00256 1.62640 A14 1.70764 0.00001 0.00000 -0.00730 -0.00735 1.70029 A15 1.73309 -0.00031 0.00000 0.01401 0.01395 1.74704 A16 2.10299 -0.00025 0.00000 -0.00607 -0.00607 2.09692 A17 2.09277 -0.00008 0.00000 -0.00757 -0.00767 2.08511 A18 2.01758 0.00046 0.00000 0.00983 0.00988 2.02746 A19 1.87204 0.00009 0.00000 0.00425 0.00416 1.87620 A20 1.86722 -0.00016 0.00000 -0.00041 -0.00041 1.86681 A21 2.20238 0.00001 0.00000 -0.00576 -0.00576 2.19663 A22 1.74997 -0.00011 0.00000 -0.01286 -0.01284 1.73713 A23 1.55910 -0.00010 0.00000 0.00686 0.00694 1.56603 A24 2.09666 0.00023 0.00000 0.00655 0.00656 2.10322 A25 2.10865 -0.00004 0.00000 -0.00018 -0.00017 2.10849 A26 2.05980 0.00009 0.00000 0.00222 0.00219 2.06198 A27 2.10227 -0.00006 0.00000 -0.00124 -0.00124 2.10103 A28 2.06274 -0.00028 0.00000 -0.00299 -0.00305 2.05969 A29 2.10796 0.00000 0.00000 0.00059 0.00061 2.10857 A30 2.10045 0.00026 0.00000 0.00147 0.00149 2.10194 A31 1.87606 0.00014 0.00000 -0.00665 -0.00659 1.86947 A32 1.92403 0.00030 0.00000 0.00089 0.00097 1.92500 A33 1.98110 -0.00036 0.00000 -0.00162 -0.00184 1.97926 A34 1.85114 -0.00002 0.00000 0.00642 0.00639 1.85753 A35 1.90432 0.00013 0.00000 0.00206 0.00210 1.90642 A36 1.92196 -0.00016 0.00000 -0.00064 -0.00057 1.92139 A37 1.98076 0.00043 0.00000 0.00120 0.00099 1.98175 A38 1.86995 -0.00013 0.00000 0.00311 0.00317 1.87312 A39 1.92398 -0.00002 0.00000 0.00086 0.00092 1.92490 A40 1.90347 -0.00006 0.00000 0.00122 0.00126 1.90473 A41 1.92338 -0.00032 0.00000 -0.00310 -0.00302 1.92036 A42 1.85734 0.00008 0.00000 -0.00340 -0.00344 1.85390 A43 1.90300 0.00001 0.00000 -0.00091 -0.00091 1.90209 A44 2.35230 0.00019 0.00000 0.00336 0.00336 2.35566 A45 2.02787 -0.00020 0.00000 -0.00245 -0.00245 2.02543 A46 1.88335 0.00005 0.00000 0.00028 0.00026 1.88360 A47 1.90288 0.00021 0.00000 0.00056 0.00056 1.90344 A48 2.35351 0.00009 0.00000 0.00101 0.00101 2.35451 A49 2.02679 -0.00030 0.00000 -0.00156 -0.00156 2.02523 D1 -1.05038 -0.00002 0.00000 0.01856 0.01852 -1.03185 D2 3.11617 0.00000 0.00000 0.01647 0.01641 3.13258 D3 1.05414 0.00027 0.00000 0.02135 0.02124 1.07537 D4 -2.99097 0.00007 0.00000 0.01414 0.01413 -2.97683 D5 1.17559 0.00009 0.00000 0.01204 0.01201 1.18760 D6 -0.88645 0.00036 0.00000 0.01693 0.01685 -0.86961 D7 1.18143 0.00005 0.00000 0.01522 0.01526 1.19669 D8 -0.93521 0.00007 0.00000 0.01313 0.01314 -0.92206 D9 -2.99724 0.00034 0.00000 0.01801 0.01797 -2.97927 D10 0.01484 0.00007 0.00000 -0.01788 -0.01790 -0.00306 D11 -1.85021 0.00023 0.00000 -0.00498 -0.00499 -1.85519 D12 1.79938 0.00002 0.00000 -0.00805 -0.00808 1.79130 D13 1.85808 -0.00003 0.00000 -0.00594 -0.00596 1.85212 D14 -0.00697 0.00013 0.00000 0.00695 0.00695 -0.00001 D15 -2.64057 -0.00008 0.00000 0.00388 0.00387 -2.63671 D16 -1.78531 0.00005 0.00000 -0.00297 -0.00297 -1.78828 D17 2.63282 0.00021 0.00000 0.00992 0.00994 2.64277 D18 -0.00078 -0.00001 0.00000 0.00686 0.00685 0.00607 D19 1.94678 0.00008 0.00000 -0.00707 -0.00711 1.93967 D20 -1.19959 0.00024 0.00000 -0.00590 -0.00594 -1.20554 D21 -0.00036 -0.00018 0.00000 -0.00972 -0.00970 -0.01007 D22 3.13645 -0.00002 0.00000 -0.00855 -0.00853 3.12792 D23 -2.67227 -0.00025 0.00000 -0.01297 -0.01296 -2.68523 D24 0.46454 -0.00009 0.00000 -0.01180 -0.01179 0.45275 D25 -1.77119 -0.00007 0.00000 -0.01541 -0.01544 -1.78663 D26 1.20211 -0.00015 0.00000 -0.01019 -0.01023 1.19189 D27 -0.02601 -0.00004 0.00000 -0.00960 -0.00962 -0.03562 D28 2.94730 -0.00012 0.00000 -0.00438 -0.00440 2.94290 D29 2.70699 0.00008 0.00000 -0.00310 -0.00310 2.70389 D30 -0.60289 0.00001 0.00000 0.00213 0.00212 -0.60077 D31 -1.13205 0.00010 0.00000 -0.02259 -0.02260 -1.15465 D32 3.04903 -0.00001 0.00000 -0.02699 -0.02696 3.02207 D33 1.03494 -0.00002 0.00000 -0.02512 -0.02513 1.00981 D34 0.59529 -0.00015 0.00000 -0.02357 -0.02360 0.57169 D35 -1.50681 -0.00026 0.00000 -0.02797 -0.02797 -1.53478 D36 2.76228 -0.00027 0.00000 -0.02610 -0.02614 2.73615 D37 -2.93656 0.00003 0.00000 -0.01678 -0.01682 -2.95338 D38 1.24452 -0.00008 0.00000 -0.02118 -0.02119 1.22334 D39 -0.76957 -0.00009 0.00000 -0.01932 -0.01935 -0.78892 D40 1.02177 0.00021 0.00000 0.01569 0.01574 1.03751 D41 2.96848 0.00001 0.00000 0.01138 0.01139 2.97987 D42 -1.21100 0.00021 0.00000 0.01826 0.01824 -1.19276 D43 3.13971 -0.00006 0.00000 0.00891 0.00897 -3.13450 D44 -1.19677 -0.00025 0.00000 0.00460 0.00462 -1.19214 D45 0.90694 -0.00005 0.00000 0.01148 0.01148 0.91842 D46 -1.08961 0.00035 0.00000 0.02066 0.02072 -1.06889 D47 0.85710 0.00016 0.00000 0.01634 0.01637 0.87347 D48 2.96080 0.00036 0.00000 0.02322 0.02322 2.98403 D49 -1.19108 0.00011 0.00000 -0.00314 -0.00309 -1.19417 D50 1.78506 0.00001 0.00000 -0.00938 -0.00935 1.77571 D51 -2.95284 0.00018 0.00000 0.00493 0.00497 -2.94787 D52 0.02330 0.00008 0.00000 -0.00131 -0.00129 0.02201 D53 0.59867 -0.00030 0.00000 0.01333 0.01327 0.61194 D54 -2.70838 -0.00040 0.00000 0.00709 0.00702 -2.70136 D55 -3.00252 -0.00021 0.00000 -0.02771 -0.02777 -3.03029 D56 -0.99235 0.00000 0.00000 -0.02332 -0.02336 -1.01571 D57 1.17307 -0.00024 0.00000 -0.02467 -0.02472 1.14835 D58 1.55307 0.00006 0.00000 -0.03721 -0.03721 1.51586 D59 -2.71995 0.00027 0.00000 -0.03282 -0.03279 -2.75274 D60 -0.55453 0.00003 0.00000 -0.03418 -0.03415 -0.58868 D61 -1.19788 -0.00023 0.00000 -0.02584 -0.02581 -1.22368 D62 0.81229 -0.00003 0.00000 -0.02145 -0.02139 0.79090 D63 2.97771 -0.00026 0.00000 -0.02280 -0.02275 2.95496 D64 0.01214 -0.00003 0.00000 -0.00203 -0.00203 0.01010 D65 -3.12271 -0.00008 0.00000 -0.00469 -0.00471 -3.12742 D66 -1.93832 -0.00004 0.00000 -0.00138 -0.00133 -1.93965 D67 1.21002 -0.00009 0.00000 -0.00405 -0.00401 1.20601 D68 2.68257 0.00010 0.00000 -0.00330 -0.00328 2.67929 D69 -0.45227 0.00005 0.00000 -0.00597 -0.00596 -0.45823 D70 -0.00534 -0.00004 0.00000 0.00102 0.00100 -0.00434 D71 -2.98222 0.00009 0.00000 0.00731 0.00731 -2.97491 D72 2.96861 -0.00011 0.00000 0.00632 0.00629 2.97490 D73 -0.00827 0.00002 0.00000 0.01262 0.01261 0.00434 D74 -0.02747 0.00009 0.00000 0.03689 0.03689 0.00942 D75 2.05557 0.00017 0.00000 0.04244 0.04241 2.09799 D76 -2.19478 0.00004 0.00000 0.03728 0.03729 -2.15750 D77 -2.11907 0.00006 0.00000 0.04494 0.04497 -2.07410 D78 -0.03603 0.00014 0.00000 0.05049 0.05050 0.01447 D79 1.99680 0.00001 0.00000 0.04533 0.04537 2.04217 D80 2.13907 0.00010 0.00000 0.03638 0.03636 2.17544 D81 -2.06107 0.00018 0.00000 0.04193 0.04189 -2.01918 D82 -0.02824 0.00006 0.00000 0.03677 0.03676 0.00852 D83 0.00798 0.00016 0.00000 0.00842 0.00840 0.01638 D84 -3.12983 0.00003 0.00000 0.00748 0.00746 -3.12237 D85 -0.01234 -0.00008 0.00000 -0.00408 -0.00406 -0.01640 D86 3.12392 -0.00004 0.00000 -0.00196 -0.00194 3.12198 Item Value Threshold Converged? Maximum Force 0.003926 0.000450 NO RMS Force 0.000403 0.000300 NO Maximum Displacement 0.056065 0.001800 NO RMS Displacement 0.014953 0.001200 NO Predicted change in Energy=-9.945339D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.207253 -1.018462 -0.364183 2 6 0 0.906037 -0.516701 -0.458437 3 6 0 -0.450264 1.744741 0.167247 4 6 0 -1.907127 0.161878 -0.041762 5 6 0 0.709179 0.429584 -1.462431 6 1 0 0.954305 0.199273 -2.509208 7 6 0 0.012077 1.597658 -1.140081 8 1 0 -0.301306 2.295094 -1.930048 9 1 0 -1.154795 2.554498 0.417328 10 1 0 1.279906 -1.524640 -0.702171 11 6 0 0.361012 1.206003 1.297693 12 1 0 1.098296 2.006387 1.587382 13 1 0 -0.290208 1.033136 2.197155 14 6 0 1.116453 -0.068225 0.946436 15 1 0 2.220693 0.108524 1.080192 16 1 0 0.840812 -0.889099 1.663020 17 6 0 -1.207354 -1.872328 0.853335 18 8 0 -1.888652 -1.196907 1.887337 19 6 0 -2.339626 0.036384 1.376131 20 8 0 -0.769062 -2.976682 1.132400 21 8 0 -2.972509 0.737324 2.148947 22 1 0 -2.472799 0.782012 -0.741430 23 1 0 -1.132248 -1.468216 -1.357186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.174084 0.000000 3 C 2.913888 2.710194 0.000000 4 C 1.409603 2.923693 2.161386 0.000000 5 C 2.641155 1.393633 2.393699 2.989152 0.000000 6 H 3.279687 2.172697 3.394804 3.778556 1.099487 7 C 2.988791 2.394644 1.394453 2.636497 1.397948 8 H 3.775226 3.395513 2.173413 3.270306 2.172527 9 H 3.657807 3.800823 1.102094 2.549784 3.394577 10 H 2.560549 1.102327 3.799767 3.665742 2.173182 11 C 3.188971 2.519673 1.492084 2.833512 2.888310 12 H 4.274796 3.253969 2.117376 3.884443 3.455298 13 H 3.407415 3.299267 2.156971 2.895905 3.841305 14 C 2.832010 1.489656 2.519639 3.189282 2.493257 15 H 3.886789 2.118161 3.262620 4.277912 2.975347 16 H 2.884590 2.154881 3.292617 3.400295 3.394804 17 C 1.487090 2.832824 3.758602 2.329995 3.786116 18 O 2.359129 3.711552 3.698778 2.359673 4.540390 19 C 2.328876 3.769067 2.819498 1.487690 4.184167 20 O 2.503277 3.374644 4.829594 3.538983 4.530010 21 O 3.537617 4.838817 3.362104 2.503075 5.166390 22 H 2.232853 3.630878 2.417269 1.092743 3.281620 23 H 1.092684 2.422341 3.621062 2.233380 2.646427 6 7 8 9 10 6 H 0.000000 7 C 2.172046 0.000000 8 H 2.510867 1.099397 0.000000 9 H 4.308132 2.168561 2.511157 0.000000 10 H 2.518586 3.398221 4.312573 4.880616 0.000000 11 C 3.982210 2.493569 3.470316 2.211595 3.507169 12 H 4.479782 2.964116 3.796650 2.597282 4.212267 13 H 4.939027 3.398118 4.315839 2.495964 4.172957 14 C 3.469773 2.889354 3.983651 3.509586 2.205849 15 H 3.807331 3.467725 4.494787 4.220912 2.594055 16 H 4.313342 3.837726 4.934942 4.170439 2.488140 17 C 4.502333 4.183483 5.092696 4.448556 2.954141 18 O 5.418610 4.537359 5.411669 4.095425 4.105206 19 C 5.096310 3.781456 4.493032 2.943471 4.456136 20 O 5.130107 5.167101 6.114655 5.590533 3.110039 21 O 6.116190 4.523896 5.118610 3.099146 5.597177 22 H 3.899957 2.645526 2.901312 2.494305 4.405109 23 H 2.908845 3.279665 3.896299 4.396776 2.500143 11 12 13 14 15 11 C 0.000000 12 H 1.126109 0.000000 13 H 1.123834 1.801939 0.000000 14 C 1.522409 2.171441 2.180823 0.000000 15 H 2.170295 2.262499 2.899507 1.126267 0.000000 16 H 2.180167 2.907896 2.293359 1.123968 1.799725 17 C 3.483296 4.571573 3.329975 2.943389 3.965696 18 O 3.344046 4.390094 2.761177 3.345126 4.386610 19 C 2.944080 3.967978 2.422335 3.484259 4.570481 20 O 4.335809 5.340881 4.176319 3.471148 4.296493 21 O 3.472269 4.300852 2.698993 4.337574 5.339192 22 H 3.516856 4.435672 3.669067 4.056418 5.079445 23 H 4.053351 5.071358 4.427091 3.510456 4.434989 16 17 18 19 20 16 H 0.000000 17 C 2.411911 0.000000 18 O 2.755910 1.410503 0.000000 19 C 3.324758 2.280030 1.409154 0.000000 20 O 2.689099 1.220481 2.234056 3.406558 0.000000 21 O 4.174062 3.406562 2.232585 1.220288 4.436483 22 H 4.421992 3.345169 3.341821 2.248947 4.532300 23 H 3.653763 2.248411 3.342556 3.345535 2.933498 21 22 23 21 O 0.000000 22 H 2.933597 0.000000 23 H 4.532542 2.690680 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.292309 0.703372 -1.100269 2 6 0 -1.376422 1.354816 0.131640 3 6 0 -1.361082 -1.355335 0.132113 4 6 0 0.292870 -0.706230 -1.098616 5 6 0 -2.312094 0.693040 -0.661319 6 1 0 -2.929756 1.245936 -1.383587 7 6 0 -2.306836 -0.704898 -0.659707 8 1 0 -2.916798 -1.264897 -1.382909 9 1 0 -1.201253 -2.440457 0.024526 10 1 0 -1.216341 2.440136 0.024026 11 6 0 -0.963668 -0.758293 1.440516 12 1 0 -1.697866 -1.128086 2.210145 13 1 0 0.045226 -1.141842 1.753608 14 6 0 -0.965985 0.764108 1.436124 15 1 0 -1.690642 1.134397 2.214735 16 1 0 0.044857 1.151468 1.738539 17 6 0 1.423746 1.141286 -0.240317 18 8 0 2.076791 0.001804 0.274108 19 6 0 1.425770 -1.138740 -0.236818 20 8 0 1.885119 2.220384 0.094731 21 8 0 1.888819 -2.216094 0.100818 22 1 0 -0.064601 -1.347418 -1.908048 23 1 0 -0.070296 1.343256 -1.908369 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2210123 0.8807319 0.6752072 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5797978883 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Y3 Computational\Diels_Alder\exo_new_tsberny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.002455 -0.000968 0.001795 Ang= 0.37 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.503922044059E-01 A.U. after 14 cycles NFock= 13 Conv=0.62D-08 -V/T= 0.9989 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 0.001187938 -0.000561991 -0.001253719 2 6 -0.000600931 -0.000646368 0.000937228 3 6 0.000637577 -0.000013278 0.001282746 4 6 0.000167207 0.001120769 -0.000361886 5 6 -0.000489984 0.001921713 -0.000477543 6 1 -0.000210090 -0.000076328 -0.000009152 7 6 0.000845145 -0.002113061 -0.001055522 8 1 0.000044653 -0.000056291 -0.000033349 9 1 0.000074605 0.000016156 0.000751780 10 1 0.000151427 0.000194330 -0.000134072 11 6 -0.000990613 0.000520417 -0.001412695 12 1 0.000019722 -0.000195973 0.000208688 13 1 0.000030571 -0.000016744 -0.000131252 14 6 0.000128930 0.000325777 0.000405801 15 1 -0.000028591 0.000038904 -0.000036742 16 1 -0.000051994 -0.000023437 -0.000005255 17 6 -0.000419312 0.000075649 0.000679697 18 8 0.000359938 -0.000563372 -0.000123842 19 6 -0.000192525 -0.000323548 0.000351241 20 8 0.000075911 -0.000022841 -0.000065348 21 8 -0.000347645 0.000590590 0.000310963 22 1 -0.000258268 -0.000060778 0.000063297 23 1 -0.000133669 -0.000130295 0.000108935 ------------------------------------------------------------------- Cartesian Forces: Max 0.002113061 RMS 0.000605480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001526707 RMS 0.000260221 Search for a saddle point. Step number 26 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 18 19 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.07750 0.00181 0.00303 0.00956 0.01017 Eigenvalues --- 0.01117 0.01579 0.01631 0.01825 0.02166 Eigenvalues --- 0.02292 0.02826 0.03080 0.03332 0.03419 Eigenvalues --- 0.03507 0.03754 0.03827 0.03908 0.04094 Eigenvalues --- 0.04177 0.04322 0.04603 0.05009 0.06221 Eigenvalues --- 0.06474 0.06942 0.07223 0.07640 0.08363 Eigenvalues --- 0.09403 0.09774 0.09956 0.10308 0.11531 Eigenvalues --- 0.12636 0.14075 0.15039 0.17421 0.21579 Eigenvalues --- 0.24125 0.28437 0.30411 0.31801 0.34077 Eigenvalues --- 0.38393 0.39675 0.39846 0.40042 0.40088 Eigenvalues --- 0.40452 0.40876 0.41035 0.41168 0.42072 Eigenvalues --- 0.44521 0.45729 0.46784 0.57403 0.80701 Eigenvalues --- 0.84077 0.94733 0.96516 Eigenvectors required to have negative eigenvalues: R1 R8 R15 D17 D29 1 0.58033 0.56994 0.19148 0.14888 0.12321 D23 D54 D53 D15 R5 1 -0.12297 -0.11672 -0.11381 -0.10933 -0.10332 RFO step: Lambda0=9.150500050D-06 Lambda=-5.97675875D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00343648 RMS(Int)= 0.00001194 Iteration 2 RMS(Cart)= 0.00001214 RMS(Int)= 0.00000597 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000597 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.10842 -0.00044 0.00000 -0.00290 -0.00290 4.10553 R2 2.66376 0.00079 0.00000 -0.00002 -0.00002 2.66374 R3 2.81019 0.00046 0.00000 0.00302 0.00302 2.81322 R4 2.06487 -0.00005 0.00000 -0.00035 -0.00035 2.06452 R5 2.63359 0.00077 0.00000 0.00165 0.00166 2.63524 R6 2.08310 -0.00010 0.00000 -0.00012 -0.00012 2.08298 R7 2.81504 0.00010 0.00000 0.00005 0.00005 2.81509 R8 4.08443 -0.00015 0.00000 0.01330 0.01330 4.09773 R9 2.63513 0.00104 0.00000 0.00010 0.00011 2.63524 R10 2.08266 0.00013 0.00000 0.00015 0.00015 2.08281 R11 2.81963 -0.00147 0.00000 -0.00531 -0.00531 2.81432 R12 2.81133 0.00071 0.00000 0.00154 0.00155 2.81287 R13 2.06499 0.00006 0.00000 -0.00008 -0.00008 2.06491 R14 2.07773 -0.00002 0.00000 0.00010 0.00010 2.07782 R15 2.64174 -0.00153 0.00000 -0.00239 -0.00238 2.63936 R16 2.07756 -0.00002 0.00000 0.00015 0.00015 2.07771 R17 2.12804 -0.00007 0.00000 0.00015 0.00015 2.12819 R18 2.12374 -0.00012 0.00000 0.00031 0.00031 2.12405 R19 2.87694 -0.00024 0.00000 -0.00092 -0.00092 2.87601 R20 2.12834 -0.00003 0.00000 -0.00002 -0.00002 2.12832 R21 2.12399 0.00003 0.00000 0.00010 0.00010 2.12409 R22 2.66547 -0.00018 0.00000 -0.00100 -0.00100 2.66446 R23 2.30637 0.00003 0.00000 0.00011 0.00011 2.30649 R24 2.66292 0.00046 0.00000 0.00060 0.00060 2.66351 R25 2.30601 0.00072 0.00000 0.00054 0.00054 2.30655 A1 1.87474 -0.00015 0.00000 -0.00001 -0.00001 1.87473 A2 1.73968 0.00014 0.00000 -0.00291 -0.00291 1.73677 A3 1.55967 0.00009 0.00000 0.00252 0.00252 1.56219 A4 1.86868 -0.00020 0.00000 -0.00141 -0.00141 1.86727 A5 2.19766 0.00017 0.00000 0.00238 0.00238 2.20003 A6 2.10331 0.00000 0.00000 -0.00102 -0.00101 2.10230 A7 1.62145 -0.00002 0.00000 -0.00244 -0.00244 1.61901 A8 1.69939 -0.00006 0.00000 0.00101 0.00100 1.70038 A9 1.73746 0.00011 0.00000 0.00422 0.00422 1.74169 A10 2.10538 -0.00007 0.00000 -0.00169 -0.00169 2.10369 A11 2.08857 -0.00005 0.00000 -0.00019 -0.00019 2.08837 A12 2.02183 0.00011 0.00000 0.00082 0.00082 2.02265 A13 1.62640 -0.00023 0.00000 -0.00548 -0.00548 1.62093 A14 1.70029 0.00001 0.00000 0.00154 0.00154 1.70183 A15 1.74704 0.00017 0.00000 -0.00194 -0.00194 1.74510 A16 2.09692 0.00041 0.00000 0.00804 0.00805 2.10497 A17 2.08511 0.00001 0.00000 0.00221 0.00220 2.08730 A18 2.02746 -0.00038 0.00000 -0.00763 -0.00764 2.01981 A19 1.87620 -0.00013 0.00000 -0.00077 -0.00077 1.87543 A20 1.86681 -0.00005 0.00000 0.00063 0.00063 1.86744 A21 2.19663 0.00008 0.00000 0.00199 0.00200 2.19862 A22 1.73713 0.00010 0.00000 -0.00041 -0.00040 1.73673 A23 1.56603 0.00011 0.00000 -0.00039 -0.00039 1.56565 A24 2.10322 -0.00006 0.00000 -0.00195 -0.00195 2.10127 A25 2.10849 0.00006 0.00000 -0.00152 -0.00153 2.10696 A26 2.06198 -0.00015 0.00000 -0.00013 -0.00013 2.06185 A27 2.10103 0.00008 0.00000 0.00076 0.00075 2.10178 A28 2.05969 0.00023 0.00000 0.00080 0.00080 2.06049 A29 2.10857 -0.00003 0.00000 -0.00093 -0.00093 2.10764 A30 2.10194 -0.00017 0.00000 0.00001 0.00001 2.10195 A31 1.86947 0.00010 0.00000 0.00287 0.00288 1.87235 A32 1.92500 -0.00013 0.00000 -0.00087 -0.00087 1.92412 A33 1.97926 0.00028 0.00000 0.00218 0.00218 1.98144 A34 1.85753 0.00001 0.00000 -0.00157 -0.00157 1.85596 A35 1.90642 -0.00025 0.00000 -0.00204 -0.00205 1.90437 A36 1.92139 -0.00003 0.00000 -0.00074 -0.00074 1.92065 A37 1.98175 -0.00017 0.00000 -0.00098 -0.00099 1.98076 A38 1.87312 0.00010 0.00000 -0.00044 -0.00044 1.87268 A39 1.92490 -0.00001 0.00000 0.00021 0.00021 1.92511 A40 1.90473 -0.00003 0.00000 0.00028 0.00027 1.90500 A41 1.92036 0.00012 0.00000 0.00050 0.00050 1.92086 A42 1.85390 0.00000 0.00000 0.00052 0.00052 1.85443 A43 1.90209 0.00024 0.00000 0.00107 0.00107 1.90316 A44 2.35566 -0.00023 0.00000 -0.00189 -0.00189 2.35377 A45 2.02543 -0.00002 0.00000 0.00083 0.00083 2.02625 A46 1.88360 0.00014 0.00000 -0.00029 -0.00029 1.88331 A47 1.90344 -0.00013 0.00000 0.00002 0.00002 1.90346 A48 2.35451 -0.00019 0.00000 -0.00140 -0.00140 2.35311 A49 2.02523 0.00032 0.00000 0.00139 0.00139 2.02661 D1 -1.03185 -0.00018 0.00000 -0.00265 -0.00264 -1.03450 D2 3.13258 -0.00009 0.00000 -0.00062 -0.00061 3.13197 D3 1.07537 -0.00022 0.00000 -0.00272 -0.00273 1.07265 D4 -2.97683 0.00003 0.00000 0.00007 0.00007 -2.97677 D5 1.18760 0.00012 0.00000 0.00210 0.00210 1.18970 D6 -0.86961 0.00000 0.00000 -0.00001 -0.00001 -0.86962 D7 1.19669 0.00000 0.00000 0.00088 0.00088 1.19757 D8 -0.92206 0.00009 0.00000 0.00291 0.00291 -0.91915 D9 -2.97927 -0.00003 0.00000 0.00080 0.00080 -2.97847 D10 -0.00306 0.00001 0.00000 0.00159 0.00159 -0.00147 D11 -1.85519 -0.00003 0.00000 0.00209 0.00210 -1.85310 D12 1.79130 0.00008 0.00000 0.00142 0.00142 1.79272 D13 1.85212 0.00001 0.00000 -0.00228 -0.00227 1.84985 D14 -0.00001 -0.00002 0.00000 -0.00177 -0.00177 -0.00178 D15 -2.63671 0.00009 0.00000 -0.00244 -0.00244 -2.63915 D16 -1.78828 -0.00007 0.00000 -0.00288 -0.00288 -1.79116 D17 2.64277 -0.00010 0.00000 -0.00237 -0.00237 2.64039 D18 0.00607 0.00000 0.00000 -0.00305 -0.00305 0.00302 D19 1.93967 -0.00015 0.00000 0.00034 0.00034 1.94001 D20 -1.20554 -0.00011 0.00000 0.00144 0.00144 -1.20410 D21 -0.01007 0.00002 0.00000 0.00194 0.00194 -0.00813 D22 3.12792 0.00006 0.00000 0.00303 0.00303 3.13095 D23 -2.68523 0.00004 0.00000 0.00133 0.00133 -2.68390 D24 0.45275 0.00007 0.00000 0.00242 0.00242 0.45517 D25 -1.78663 0.00022 0.00000 0.01014 0.01014 -1.77649 D26 1.19189 0.00022 0.00000 0.00407 0.00407 1.19596 D27 -0.03562 0.00012 0.00000 0.00955 0.00955 -0.02607 D28 2.94290 0.00012 0.00000 0.00348 0.00348 2.94638 D29 2.70389 0.00012 0.00000 0.00672 0.00671 2.71060 D30 -0.60077 0.00012 0.00000 0.00064 0.00064 -0.60013 D31 -1.15465 -0.00009 0.00000 0.00219 0.00219 -1.15247 D32 3.02207 -0.00001 0.00000 0.00276 0.00276 3.02483 D33 1.00981 -0.00006 0.00000 0.00228 0.00228 1.01209 D34 0.57169 -0.00006 0.00000 0.00180 0.00180 0.57349 D35 -1.53478 0.00002 0.00000 0.00237 0.00237 -1.53241 D36 2.73615 -0.00004 0.00000 0.00189 0.00189 2.73804 D37 -2.95338 -0.00011 0.00000 -0.00146 -0.00147 -2.95485 D38 1.22334 -0.00003 0.00000 -0.00089 -0.00089 1.22245 D39 -0.78892 -0.00008 0.00000 -0.00137 -0.00137 -0.79029 D40 1.03751 -0.00009 0.00000 -0.00005 -0.00005 1.03746 D41 2.97987 -0.00015 0.00000 0.00024 0.00024 2.98011 D42 -1.19276 -0.00018 0.00000 -0.00186 -0.00186 -1.19461 D43 -3.13450 0.00029 0.00000 0.00735 0.00735 -3.12715 D44 -1.19214 0.00023 0.00000 0.00764 0.00764 -1.18450 D45 0.91842 0.00019 0.00000 0.00554 0.00555 0.92396 D46 -1.06889 -0.00007 0.00000 -0.00068 -0.00068 -1.06958 D47 0.87347 -0.00013 0.00000 -0.00039 -0.00039 0.87307 D48 2.98403 -0.00016 0.00000 -0.00249 -0.00249 2.98154 D49 -1.19417 -0.00024 0.00000 -0.00137 -0.00137 -1.19554 D50 1.77571 -0.00008 0.00000 -0.00213 -0.00214 1.77357 D51 -2.94787 -0.00018 0.00000 -0.00119 -0.00116 -2.94903 D52 0.02201 -0.00002 0.00000 -0.00195 -0.00193 0.02009 D53 0.61194 -0.00018 0.00000 -0.00647 -0.00647 0.60547 D54 -2.70136 -0.00002 0.00000 -0.00723 -0.00724 -2.70860 D55 -3.03029 -0.00002 0.00000 0.00212 0.00212 -3.02817 D56 -1.01571 -0.00002 0.00000 0.00141 0.00141 -1.01430 D57 1.14835 0.00004 0.00000 0.00137 0.00137 1.14972 D58 1.51586 0.00015 0.00000 0.00916 0.00916 1.52502 D59 -2.75274 0.00015 0.00000 0.00845 0.00845 -2.74429 D60 -0.58868 0.00021 0.00000 0.00841 0.00841 -0.58027 D61 -1.22368 -0.00003 0.00000 0.00054 0.00056 -1.22313 D62 0.79090 -0.00003 0.00000 -0.00017 -0.00015 0.79075 D63 2.95496 0.00003 0.00000 -0.00022 -0.00019 2.95477 D64 0.01010 0.00001 0.00000 0.00104 0.00104 0.01114 D65 -3.12742 -0.00004 0.00000 -0.00057 -0.00057 -3.12799 D66 -1.93965 0.00013 0.00000 0.00185 0.00185 -1.93780 D67 1.20601 0.00008 0.00000 0.00023 0.00024 1.20625 D68 2.67929 -0.00004 0.00000 0.00299 0.00299 2.68228 D69 -0.45823 -0.00009 0.00000 0.00138 0.00137 -0.45686 D70 -0.00434 0.00011 0.00000 0.00200 0.00200 -0.00235 D71 -2.97491 -0.00007 0.00000 0.00285 0.00286 -2.97205 D72 2.97490 0.00011 0.00000 -0.00427 -0.00427 2.97063 D73 0.00434 -0.00007 0.00000 -0.00341 -0.00341 0.00092 D74 0.00942 -0.00001 0.00000 -0.00602 -0.00601 0.00341 D75 2.09799 -0.00002 0.00000 -0.00702 -0.00702 2.09097 D76 -2.15750 0.00004 0.00000 -0.00595 -0.00595 -2.16345 D77 -2.07410 -0.00014 0.00000 -0.00964 -0.00963 -2.08373 D78 0.01447 -0.00015 0.00000 -0.01064 -0.01064 0.00383 D79 2.04217 -0.00010 0.00000 -0.00957 -0.00957 2.03260 D80 2.17544 0.00000 0.00000 -0.00613 -0.00613 2.16931 D81 -2.01918 -0.00001 0.00000 -0.00714 -0.00714 -2.02632 D82 0.00852 0.00005 0.00000 -0.00607 -0.00607 0.00245 D83 0.01638 -0.00002 0.00000 -0.00128 -0.00128 0.01510 D84 -3.12237 -0.00005 0.00000 -0.00213 -0.00214 -3.12450 D85 -0.01640 0.00001 0.00000 0.00018 0.00018 -0.01622 D86 3.12198 0.00004 0.00000 0.00144 0.00145 3.12343 Item Value Threshold Converged? Maximum Force 0.001527 0.000450 NO RMS Force 0.000260 0.000300 YES Maximum Displacement 0.017312 0.001800 NO RMS Displacement 0.003437 0.001200 NO Predicted change in Energy=-2.538091D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.207379 -1.018475 -0.367496 2 6 0 0.904689 -0.517211 -0.456264 3 6 0 -0.445390 1.748333 0.168029 4 6 0 -1.907734 0.161342 -0.044264 5 6 0 0.707135 0.428371 -1.462000 6 1 0 0.945282 0.192629 -2.509232 7 6 0 0.012705 1.596719 -1.140336 8 1 0 -0.303635 2.292143 -1.931011 9 1 0 -1.147600 2.557584 0.426489 10 1 0 1.279988 -1.524427 -0.700509 11 6 0 0.361075 1.207083 1.297009 12 1 0 1.098998 2.004524 1.593422 13 1 0 -0.293424 1.032755 2.194010 14 6 0 1.117331 -0.066588 0.947612 15 1 0 2.221652 0.111800 1.078402 16 1 0 0.843916 -0.886649 1.666063 17 6 0 -1.206572 -1.871815 0.852344 18 8 0 -1.889236 -1.197872 1.885686 19 6 0 -2.341327 0.035211 1.374096 20 8 0 -0.764689 -2.974876 1.131117 21 8 0 -2.974689 0.737354 2.145881 22 1 0 -2.473368 0.783578 -0.742032 23 1 0 -1.132161 -1.470276 -1.359349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.172550 0.000000 3 C 2.919357 2.710193 0.000000 4 C 1.409590 2.922311 2.168424 0.000000 5 C 2.637549 1.394510 2.393242 2.986440 0.000000 6 H 3.269213 2.172602 3.394394 3.770511 1.099538 7 C 2.987495 2.394221 1.394509 2.636242 1.396689 8 H 3.771144 3.395202 2.172968 3.266996 2.171468 9 H 3.663630 3.800725 1.102174 2.557614 3.397055 10 H 2.560055 1.102266 3.800296 3.665249 2.172890 11 C 3.191196 2.518466 1.489274 2.835504 2.887609 12 H 4.278212 3.255475 2.117195 3.888416 3.460264 13 H 3.406490 3.295728 2.154007 2.893999 3.838335 14 C 2.835468 1.489680 2.518688 3.191675 2.493888 15 H 3.889266 2.117840 3.258854 4.279563 2.974495 16 H 2.891461 2.155098 3.293865 3.405155 3.395992 17 C 1.488691 2.829280 3.762068 2.330077 3.782766 18 O 2.360920 3.708645 3.703399 2.360616 4.537930 19 C 2.330072 3.767228 2.825591 1.488508 4.182241 20 O 2.503860 3.368488 4.830962 3.538916 4.524666 21 O 3.538840 4.836803 3.366205 2.503381 5.164117 22 H 2.233921 3.631114 2.423151 1.092703 3.280263 23 H 1.092499 2.423356 3.628220 2.234533 2.645450 6 7 8 9 10 6 H 0.000000 7 C 2.171416 0.000000 8 H 2.510397 1.099478 0.000000 9 H 4.311801 2.173594 2.518044 0.000000 10 H 2.516305 3.397206 4.311404 4.881202 0.000000 11 C 3.982197 2.492755 3.469771 2.204033 3.506513 12 H 4.487579 2.969810 3.804173 2.591295 4.212882 13 H 4.935656 3.395531 4.312999 2.485729 4.170498 14 C 3.470817 2.888999 3.983620 3.505391 2.206368 15 H 3.808775 3.465144 4.493053 4.214108 2.593934 16 H 4.313723 3.838476 4.935639 4.167184 2.489495 17 C 4.493618 4.181882 5.089293 4.450214 2.952120 18 O 5.411404 4.536951 5.409391 4.096673 4.103539 19 C 5.089874 3.781817 4.491065 2.947085 4.455377 20 O 5.119494 5.163653 6.109884 5.590280 3.104731 21 O 6.110072 4.523522 5.115951 3.099645 5.596416 22 H 3.893506 2.645828 2.897790 2.504037 4.406393 23 H 2.898836 3.281028 3.894747 4.406032 2.501093 11 12 13 14 15 11 C 0.000000 12 H 1.126190 0.000000 13 H 1.123997 1.801077 0.000000 14 C 1.521919 2.169542 2.179976 0.000000 15 H 2.170064 2.260089 2.901439 1.126256 0.000000 16 H 2.180149 2.903313 2.292681 1.124023 1.800112 17 C 3.483512 4.570651 3.327226 2.944222 3.967184 18 O 3.345781 4.389795 2.759960 3.346525 4.389345 19 C 2.946558 3.970155 2.421004 3.486340 4.573191 20 O 4.334010 5.336804 4.172882 3.468978 4.295180 21 O 3.473982 4.301843 2.697918 4.338986 5.341609 22 H 3.517260 4.439241 3.665323 4.058424 5.080204 23 H 4.056383 5.076531 4.426625 3.514630 4.437753 16 17 18 19 20 16 H 0.000000 17 C 2.416027 0.000000 18 O 2.759568 1.409974 0.000000 19 C 3.328790 2.279615 1.409469 0.000000 20 O 2.689696 1.220540 2.234217 3.406677 0.000000 21 O 4.177242 3.406940 2.234056 1.220575 4.437848 22 H 4.426392 3.346329 3.342492 2.248441 4.533679 23 H 3.660412 2.249080 3.343295 3.346685 2.932793 21 22 23 21 O 0.000000 22 H 2.931468 0.000000 23 H 4.533782 2.694397 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.292335 0.703604 -1.102484 2 6 0 -1.373297 1.354295 0.131309 3 6 0 -1.365434 -1.355884 0.135642 4 6 0 0.293648 -0.705984 -1.100133 5 6 0 -2.308525 0.693121 -0.664214 6 1 0 -2.918321 1.247117 -1.392376 7 6 0 -2.305786 -0.703562 -0.661145 8 1 0 -2.912632 -1.263268 -1.387313 9 1 0 -1.202278 -2.441397 0.036502 10 1 0 -1.214481 2.439774 0.024060 11 6 0 -0.965507 -0.758505 1.439917 12 1 0 -1.695591 -1.126680 2.214338 13 1 0 0.044523 -1.142017 1.749962 14 6 0 -0.967295 0.763410 1.437128 15 1 0 -1.695165 1.133408 2.212860 16 1 0 0.042531 1.150653 1.743266 17 6 0 1.423503 1.141017 -0.239160 18 8 0 2.077136 0.002258 0.274666 19 6 0 1.426966 -1.138594 -0.237524 20 8 0 1.881641 2.220887 0.098048 21 8 0 1.888581 -2.216955 0.099896 22 1 0 -0.063291 -1.349502 -1.907894 23 1 0 -0.067808 1.344890 -1.910323 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200671 0.8809345 0.6755059 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5626537385 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Y3 Computational\Diels_Alder\exo_new_tsberny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000088 0.000301 0.000028 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.504145883738E-01 A.U. after 13 cycles NFock= 12 Conv=0.52D-08 -V/T= 0.9989 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 0.000425028 -0.000450438 0.000385747 2 6 -0.000115047 0.000098712 -0.000074117 3 6 0.000069487 0.000470414 -0.000069456 4 6 -0.000252643 0.000275268 0.000147122 5 6 0.000136895 -0.000326025 -0.000032865 6 1 -0.000019292 0.000071994 0.000005207 7 6 -0.000454507 -0.000159210 -0.000080125 8 1 0.000083608 -0.000001010 -0.000021605 9 1 -0.000123738 0.000092321 -0.000237811 10 1 0.000059368 0.000093688 -0.000020830 11 6 0.000134215 -0.000233155 0.000427599 12 1 -0.000034757 0.000031001 0.000107121 13 1 0.000014288 -0.000038741 0.000014320 14 6 0.000154886 -0.000141148 0.000013246 15 1 -0.000014475 -0.000002364 0.000002025 16 1 -0.000057417 0.000000266 -0.000057911 17 6 -0.000134831 0.000211932 -0.000201463 18 8 0.000142559 -0.000097971 -0.000258863 19 6 0.000038613 0.000112936 -0.000018650 20 8 -0.000058425 0.000094115 -0.000035019 21 8 0.000048383 -0.000067849 -0.000055950 22 1 0.000031805 -0.000009350 0.000037763 23 1 -0.000074005 -0.000025386 0.000024516 ------------------------------------------------------------------- Cartesian Forces: Max 0.000470414 RMS 0.000169969 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000551896 RMS 0.000084715 Search for a saddle point. Step number 27 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 18 19 25 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.07531 -0.00187 0.00387 0.00957 0.01004 Eigenvalues --- 0.01128 0.01407 0.01633 0.01891 0.02177 Eigenvalues --- 0.02298 0.02813 0.03078 0.03321 0.03479 Eigenvalues --- 0.03572 0.03711 0.03843 0.03924 0.04091 Eigenvalues --- 0.04258 0.04365 0.04652 0.05015 0.06138 Eigenvalues --- 0.06454 0.06930 0.07246 0.07695 0.08355 Eigenvalues --- 0.09407 0.09804 0.09934 0.10314 0.11534 Eigenvalues --- 0.12622 0.14071 0.15118 0.17415 0.21669 Eigenvalues --- 0.24147 0.28478 0.30498 0.31961 0.34255 Eigenvalues --- 0.38367 0.39693 0.39846 0.40045 0.40102 Eigenvalues --- 0.40451 0.40913 0.41042 0.41181 0.42109 Eigenvalues --- 0.44604 0.45841 0.46780 0.57394 0.80716 Eigenvalues --- 0.84105 0.94740 0.96557 Eigenvectors required to have negative eigenvalues: R1 R8 R15 D17 D29 1 0.57947 0.57222 0.19141 0.14375 0.12325 D53 D23 D54 D15 R5 1 -0.11987 -0.11873 -0.11816 -0.10876 -0.10361 RFO step: Lambda0=1.008078926D-09 Lambda=-1.88310299D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06127494 RMS(Int)= 0.00234742 Iteration 2 RMS(Cart)= 0.00281647 RMS(Int)= 0.00062754 Iteration 3 RMS(Cart)= 0.00000365 RMS(Int)= 0.00062753 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00062753 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.10553 -0.00008 0.00000 -0.07810 -0.07814 4.02738 R2 2.66374 0.00028 0.00000 0.00554 0.00567 2.66941 R3 2.81322 -0.00047 0.00000 -0.00917 -0.00909 2.80413 R4 2.06452 -0.00002 0.00000 0.00327 0.00327 2.06779 R5 2.63524 -0.00009 0.00000 -0.00192 -0.00170 2.63354 R6 2.08298 -0.00006 0.00000 0.00047 0.00047 2.08345 R7 2.81509 0.00006 0.00000 0.00304 0.00302 2.81811 R8 4.09773 -0.00009 0.00000 0.05384 0.05391 4.15164 R9 2.63524 0.00008 0.00000 -0.00329 -0.00325 2.63199 R10 2.08281 0.00009 0.00000 0.00047 0.00047 2.08328 R11 2.81432 0.00055 0.00000 0.01940 0.01918 2.83349 R12 2.81287 -0.00020 0.00000 -0.01284 -0.01287 2.80001 R13 2.06491 -0.00005 0.00000 -0.00251 -0.00251 2.06240 R14 2.07782 -0.00002 0.00000 -0.00083 -0.00083 2.07699 R15 2.63936 0.00018 0.00000 0.00372 0.00400 2.64336 R16 2.07771 -0.00001 0.00000 0.00043 0.00043 2.07815 R17 2.12819 0.00003 0.00000 -0.00101 -0.00101 2.12718 R18 2.12405 0.00001 0.00000 0.00138 0.00138 2.12543 R19 2.87601 0.00015 0.00000 0.00270 0.00238 2.87839 R20 2.12832 -0.00001 0.00000 0.00016 0.00016 2.12847 R21 2.12409 -0.00002 0.00000 -0.00180 -0.00180 2.12229 R22 2.66446 -0.00020 0.00000 -0.01449 -0.01454 2.64993 R23 2.30649 -0.00011 0.00000 0.00015 0.00015 2.30663 R24 2.66351 0.00001 0.00000 0.01134 0.01124 2.67475 R25 2.30655 -0.00010 0.00000 -0.00179 -0.00179 2.30476 A1 1.87473 -0.00001 0.00000 0.01558 0.01470 1.88943 A2 1.73677 0.00005 0.00000 0.01840 0.01882 1.75559 A3 1.56219 0.00002 0.00000 0.02226 0.02288 1.58506 A4 1.86727 0.00002 0.00000 -0.00110 -0.00150 1.86577 A5 2.20003 -0.00003 0.00000 -0.01393 -0.01446 2.18558 A6 2.10230 -0.00001 0.00000 -0.01391 -0.01479 2.08751 A7 1.61901 -0.00003 0.00000 0.01498 0.01549 1.63450 A8 1.70038 0.00004 0.00000 0.01612 0.01646 1.71684 A9 1.74169 -0.00002 0.00000 0.02645 0.02590 1.76758 A10 2.10369 -0.00004 0.00000 -0.00023 -0.00076 2.10293 A11 2.08837 0.00010 0.00000 -0.01611 -0.01737 2.07101 A12 2.02265 -0.00005 0.00000 -0.00609 -0.00621 2.01644 A13 1.62093 -0.00009 0.00000 -0.02548 -0.02486 1.59606 A14 1.70183 0.00000 0.00000 0.00348 0.00387 1.70570 A15 1.74510 -0.00005 0.00000 -0.04005 -0.04031 1.70479 A16 2.10497 -0.00007 0.00000 -0.01688 -0.01726 2.08771 A17 2.08730 0.00001 0.00000 0.02063 0.01862 2.10592 A18 2.01981 0.00011 0.00000 0.02057 0.02079 2.04060 A19 1.87543 0.00003 0.00000 -0.01132 -0.01218 1.86326 A20 1.86744 -0.00004 0.00000 0.00358 0.00368 1.87111 A21 2.19862 0.00000 0.00000 -0.00357 -0.00388 2.19474 A22 1.73673 0.00000 0.00000 0.00181 0.00215 1.73888 A23 1.56565 -0.00002 0.00000 -0.01700 -0.01667 1.54898 A24 2.10127 0.00005 0.00000 0.01484 0.01463 2.11590 A25 2.10696 0.00006 0.00000 0.00813 0.00827 2.11522 A26 2.06185 0.00001 0.00000 -0.00627 -0.00675 2.05510 A27 2.10178 -0.00008 0.00000 -0.00514 -0.00494 2.09685 A28 2.06049 0.00003 0.00000 0.01221 0.01161 2.07209 A29 2.10764 0.00005 0.00000 0.00067 0.00091 2.10855 A30 2.10195 -0.00006 0.00000 -0.01122 -0.01085 2.09110 A31 1.87235 0.00006 0.00000 0.00913 0.01013 1.88248 A32 1.92412 0.00005 0.00000 0.00009 0.00107 1.92520 A33 1.98144 -0.00012 0.00000 -0.00674 -0.01005 1.97139 A34 1.85596 -0.00005 0.00000 -0.01402 -0.01449 1.84148 A35 1.90437 0.00002 0.00000 0.01424 0.01569 1.92005 A36 1.92065 0.00005 0.00000 -0.00272 -0.00221 1.91844 A37 1.98076 0.00008 0.00000 0.00834 0.00488 1.98564 A38 1.87268 0.00000 0.00000 -0.01160 -0.01064 1.86203 A39 1.92511 -0.00007 0.00000 -0.00117 -0.00001 1.92510 A40 1.90500 -0.00005 0.00000 0.00089 0.00229 1.90729 A41 1.92086 0.00001 0.00000 -0.00586 -0.00518 1.91568 A42 1.85443 0.00003 0.00000 0.00948 0.00896 1.86339 A43 1.90316 0.00002 0.00000 0.00033 0.00043 1.90359 A44 2.35377 -0.00001 0.00000 0.00079 0.00071 2.35448 A45 2.02625 -0.00001 0.00000 -0.00109 -0.00117 2.02508 A46 1.88331 0.00012 0.00000 0.00536 0.00529 1.88860 A47 1.90346 -0.00012 0.00000 -0.00813 -0.00820 1.89526 A48 2.35311 0.00007 0.00000 0.00891 0.00889 2.36200 A49 2.02661 0.00004 0.00000 -0.00080 -0.00081 2.02580 D1 -1.03450 -0.00001 0.00000 0.04190 0.04199 -0.99251 D2 3.13197 0.00004 0.00000 0.03722 0.03725 -3.11397 D3 1.07265 0.00009 0.00000 0.03298 0.03243 1.10508 D4 -2.97677 -0.00004 0.00000 0.03100 0.03113 -2.94564 D5 1.18970 0.00000 0.00000 0.02633 0.02639 1.21609 D6 -0.86962 0.00005 0.00000 0.02208 0.02157 -0.84805 D7 1.19757 -0.00004 0.00000 0.03927 0.03946 1.23703 D8 -0.91915 0.00001 0.00000 0.03460 0.03472 -0.88444 D9 -2.97847 0.00006 0.00000 0.03036 0.02990 -2.94857 D10 -0.00147 -0.00002 0.00000 -0.05171 -0.05190 -0.05336 D11 -1.85310 -0.00002 0.00000 -0.05061 -0.05084 -1.90393 D12 1.79272 -0.00003 0.00000 -0.08525 -0.08548 1.70725 D13 1.84985 0.00003 0.00000 -0.02511 -0.02516 1.82469 D14 -0.00178 0.00004 0.00000 -0.02401 -0.02410 -0.02588 D15 -2.63915 0.00002 0.00000 -0.05865 -0.05874 -2.69789 D16 -1.79116 -0.00002 0.00000 -0.08724 -0.08702 -1.87818 D17 2.64039 -0.00002 0.00000 -0.08614 -0.08596 2.55444 D18 0.00302 -0.00003 0.00000 -0.12079 -0.12059 -0.11757 D19 1.94001 -0.00003 0.00000 0.04701 0.04640 1.98642 D20 -1.20410 -0.00002 0.00000 0.05893 0.05846 -1.14564 D21 -0.00813 -0.00004 0.00000 0.02312 0.02325 0.01512 D22 3.13095 -0.00003 0.00000 0.03504 0.03531 -3.11693 D23 -2.68390 0.00002 0.00000 0.08137 0.08114 -2.60276 D24 0.45517 0.00003 0.00000 0.09328 0.09320 0.54837 D25 -1.77649 -0.00001 0.00000 0.03532 0.03486 -1.74163 D26 1.19596 0.00000 0.00000 0.01292 0.01288 1.20883 D27 -0.02607 0.00001 0.00000 0.06328 0.06351 0.03744 D28 2.94638 0.00002 0.00000 0.04088 0.04153 2.98791 D29 2.71060 0.00001 0.00000 -0.00150 -0.00094 2.70967 D30 -0.60013 0.00002 0.00000 -0.02390 -0.02292 -0.62305 D31 -1.15247 -0.00002 0.00000 0.08307 0.08397 -1.06849 D32 3.02483 -0.00001 0.00000 0.08479 0.08544 3.11027 D33 1.01209 -0.00001 0.00000 0.08061 0.08074 1.09283 D34 0.57349 -0.00004 0.00000 0.11246 0.11280 0.68628 D35 -1.53241 -0.00003 0.00000 0.11418 0.11427 -1.41814 D36 2.73804 -0.00003 0.00000 0.11000 0.10957 2.84761 D37 -2.95485 -0.00004 0.00000 0.05206 0.05286 -2.90198 D38 1.22245 -0.00003 0.00000 0.05378 0.05433 1.27678 D39 -0.79029 -0.00003 0.00000 0.04960 0.04963 -0.74066 D40 1.03746 -0.00001 0.00000 0.03855 0.03858 1.07604 D41 2.98011 -0.00005 0.00000 0.03977 0.03977 3.01988 D42 -1.19461 0.00000 0.00000 0.05179 0.05170 -1.14292 D43 -3.12715 -0.00010 0.00000 0.01714 0.01708 -3.11007 D44 -1.18450 -0.00014 0.00000 0.01836 0.01827 -1.16623 D45 0.92396 -0.00009 0.00000 0.03037 0.03020 0.95416 D46 -1.06958 0.00001 0.00000 0.02984 0.03016 -1.03942 D47 0.87307 -0.00003 0.00000 0.03106 0.03134 0.90442 D48 2.98154 0.00001 0.00000 0.04308 0.04327 3.02481 D49 -1.19554 -0.00004 0.00000 0.01335 0.01343 -1.18211 D50 1.77357 0.00003 0.00000 0.02309 0.02368 1.79725 D51 -2.94903 0.00002 0.00000 0.02753 0.02618 -2.92285 D52 0.02009 0.00010 0.00000 0.03728 0.03643 0.05651 D53 0.60547 -0.00015 0.00000 -0.04465 -0.04562 0.55985 D54 -2.70860 -0.00008 0.00000 -0.03491 -0.03537 -2.74397 D55 -3.02817 0.00000 0.00000 0.10521 0.10466 -2.92352 D56 -1.01430 0.00001 0.00000 0.09371 0.09365 -0.92065 D57 1.14972 0.00002 0.00000 0.08522 0.08423 1.23395 D58 1.52502 0.00013 0.00000 0.15391 0.15408 1.67910 D59 -2.74429 0.00014 0.00000 0.14242 0.14308 -2.60121 D60 -0.58027 0.00015 0.00000 0.13393 0.13365 -0.44662 D61 -1.22313 0.00001 0.00000 0.09378 0.09288 -1.13025 D62 0.79075 0.00001 0.00000 0.08228 0.08187 0.87262 D63 2.95477 0.00003 0.00000 0.07379 0.07245 3.02722 D64 0.01114 -0.00003 0.00000 0.01733 0.01720 0.02834 D65 -3.12799 0.00000 0.00000 0.03309 0.03283 -3.09516 D66 -1.93780 -0.00004 0.00000 0.02785 0.02850 -1.90930 D67 1.20625 -0.00001 0.00000 0.04361 0.04413 1.25038 D68 2.68228 -0.00003 0.00000 0.04351 0.04372 2.72600 D69 -0.45686 0.00000 0.00000 0.05928 0.05935 -0.39751 D70 -0.00235 0.00004 0.00000 -0.00675 -0.00699 -0.00933 D71 -2.97205 -0.00005 0.00000 -0.01768 -0.01831 -2.99036 D72 2.97063 0.00006 0.00000 -0.02775 -0.02740 2.94323 D73 0.00092 -0.00002 0.00000 -0.03868 -0.03872 -0.03780 D74 0.00341 -0.00002 0.00000 -0.15569 -0.15555 -0.15214 D75 2.09097 0.00000 0.00000 -0.16439 -0.16429 1.92667 D76 -2.16345 0.00001 0.00000 -0.15576 -0.15511 -2.31856 D77 -2.08373 -0.00002 0.00000 -0.17284 -0.17283 -2.25656 D78 0.00383 -0.00001 0.00000 -0.18154 -0.18158 -0.17775 D79 2.03260 0.00001 0.00000 -0.17291 -0.17239 1.86020 D80 2.16931 -0.00001 0.00000 -0.16263 -0.16313 2.00618 D81 -2.02632 0.00001 0.00000 -0.17133 -0.17187 -2.19819 D82 0.00245 0.00002 0.00000 -0.16270 -0.16269 -0.16024 D83 0.01510 0.00002 0.00000 -0.01214 -0.01241 0.00269 D84 -3.12450 0.00002 0.00000 -0.02155 -0.02192 3.13677 D85 -0.01622 0.00000 0.00000 -0.00282 -0.00262 -0.01884 D86 3.12343 -0.00002 0.00000 -0.01525 -0.01483 3.10860 Item Value Threshold Converged? Maximum Force 0.000552 0.000450 NO RMS Force 0.000085 0.000300 YES Maximum Displacement 0.288907 0.001800 NO RMS Displacement 0.061219 0.001200 NO Predicted change in Energy=-6.378575D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.189025 -1.016975 -0.341321 2 6 0 0.881862 -0.531419 -0.474241 3 6 0 -0.413895 1.764014 0.184741 4 6 0 -1.903797 0.167437 -0.055527 5 6 0 0.686027 0.419502 -1.474018 6 1 0 0.875330 0.182145 -2.530351 7 6 0 0.023507 1.601749 -1.127589 8 1 0 -0.276112 2.310835 -1.912943 9 1 0 -1.111283 2.582023 0.429376 10 1 0 1.266108 -1.534270 -0.723614 11 6 0 0.347627 1.157392 1.325073 12 1 0 1.027523 1.949482 1.746305 13 1 0 -0.353094 0.886368 2.162062 14 6 0 1.161149 -0.062862 0.913696 15 1 0 2.257918 0.190170 0.955071 16 1 0 0.993071 -0.896256 1.647514 17 6 0 -1.198230 -1.835643 0.896257 18 8 0 -1.921374 -1.158049 1.888387 19 6 0 -2.383337 0.063455 1.342565 20 8 0 -0.726787 -2.914166 1.219420 21 8 0 -3.065449 0.755795 2.079367 22 1 0 -2.420519 0.792332 -0.786011 23 1 0 -1.151656 -1.511822 -1.316549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.131198 0.000000 3 C 2.934531 2.717030 0.000000 4 C 1.412590 2.902347 2.196951 0.000000 5 C 2.619597 1.393612 2.401879 2.963586 0.000000 6 H 3.239028 2.176420 3.396488 3.721360 1.099097 7 C 2.991014 2.390406 1.392789 2.630792 1.398804 8 H 3.791798 3.389568 2.172159 3.270093 2.166912 9 H 3.681414 3.805610 1.102423 2.587167 3.395546 10 H 2.537995 1.102516 3.811324 3.659295 2.171825 11 C 3.141026 2.524880 1.499421 2.820457 2.914431 12 H 4.251016 3.332703 2.133205 3.874909 3.581611 13 H 3.253986 3.238105 2.164199 2.799865 3.810356 14 C 2.829968 1.491280 2.519844 3.222783 2.481852 15 H 3.875467 2.111197 3.195149 4.282721 2.902397 16 H 2.954925 2.155764 3.346086 3.524718 3.401390 17 C 1.483880 2.811770 3.752195 2.327241 3.775488 18 O 2.351135 3.719249 3.703155 2.352876 4.537948 19 C 2.330061 3.783673 2.848010 1.481699 4.181017 20 O 2.499782 3.336724 4.801441 3.536541 4.512648 21 O 3.538843 4.874330 3.411283 2.500674 5.178147 22 H 2.233365 3.571447 2.431679 1.091376 3.203589 23 H 1.094229 2.409537 3.678215 2.230651 2.670560 6 7 8 9 10 6 H 0.000000 7 C 2.169935 0.000000 8 H 2.497665 1.099707 0.000000 9 H 4.297212 2.161672 2.501502 0.000000 10 H 2.522516 3.397332 4.310195 4.891343 0.000000 11 C 4.011717 2.513575 3.493455 2.227165 3.505106 12 H 4.629949 3.064022 3.901299 2.590155 4.277142 13 H 4.901397 3.387536 4.317488 2.540137 4.099807 14 C 3.464560 2.869146 3.961066 3.520501 2.203824 15 H 3.749637 3.364910 4.375389 4.165193 2.602953 16 H 4.316406 3.857626 4.957127 4.243888 2.470598 17 C 4.484726 4.171841 5.092661 4.443120 2.964417 18 O 5.398418 4.527158 5.402792 4.095497 4.138131 19 C 5.062852 3.776361 4.482126 2.965673 4.487790 20 O 5.120030 5.144403 6.108637 5.565977 3.106626 21 O 6.091659 4.532312 5.112445 3.142665 5.644774 22 H 3.778580 2.597132 2.859075 2.528687 4.359838 23 H 2.907149 3.333322 3.966734 4.450781 2.489510 11 12 13 14 15 11 C 0.000000 12 H 1.125656 0.000000 13 H 1.124728 1.791415 0.000000 14 C 1.523177 2.181885 2.179997 0.000000 15 H 2.172931 2.288034 2.959543 1.126338 0.000000 16 H 2.176703 2.847661 2.292306 1.123070 1.805446 17 C 3.395853 4.472553 3.118632 2.951226 4.006537 18 O 3.290434 4.286365 2.591146 3.413416 4.489460 19 C 2.941966 3.918426 2.338941 3.572571 4.659125 20 O 4.212258 5.197142 3.933482 3.433324 4.314539 21 O 3.518427 4.276475 2.716755 4.460170 5.470119 22 H 3.500368 4.431773 3.601975 4.055700 5.028094 23 H 4.043602 5.109845 4.299970 3.524563 4.436466 16 17 18 19 20 16 H 0.000000 17 C 2.499727 0.000000 18 O 2.936076 1.402282 0.000000 19 C 3.523374 2.282596 1.415416 0.000000 20 O 2.685729 1.220617 2.226770 3.409626 0.000000 21 O 4.403107 3.406142 2.237896 1.219626 4.435928 22 H 4.519509 3.351159 3.347467 2.250218 4.541873 23 H 3.710046 2.236858 3.315001 3.327074 2.928860 21 22 23 21 O 0.000000 22 H 2.937288 0.000000 23 H 4.509648 2.683395 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.263199 0.678596 -1.104043 2 6 0 -1.422217 1.310398 0.037100 3 6 0 -1.321680 -1.397665 0.233407 4 6 0 0.315012 -0.732694 -1.072598 5 6 0 -2.325472 0.565616 -0.718932 6 1 0 -2.930836 1.034816 -1.507220 7 6 0 -2.272934 -0.827904 -0.609415 8 1 0 -2.867281 -1.452734 -1.291835 9 1 0 -1.124286 -2.480890 0.178668 10 1 0 -1.323947 2.397251 -0.119862 11 6 0 -0.883068 -0.689914 1.480391 12 1 0 -1.485160 -1.098595 2.339207 13 1 0 0.187249 -0.942290 1.716486 14 6 0 -1.053587 0.821381 1.396838 15 1 0 -1.881022 1.141211 2.090883 16 1 0 -0.117469 1.329377 1.753081 17 6 0 1.371493 1.170129 -0.248486 18 8 0 2.077397 0.071610 0.262737 19 6 0 1.473675 -1.110101 -0.229689 20 8 0 1.772757 2.270954 0.093678 21 8 0 2.000888 -2.159098 0.100673 22 1 0 -0.063130 -1.402050 -1.847242 23 1 0 -0.068992 1.279121 -1.956308 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2212533 0.8813526 0.6755085 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.6831817500 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Y3 Computational\Diels_Alder\exo_new_tsberny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999653 0.017423 -0.000155 -0.019742 Ang= 3.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.494213421705E-01 A.U. after 15 cycles NFock= 14 Conv=0.41D-08 -V/T= 0.9990 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 0.000048221 0.001320630 -0.005453421 2 6 0.001621028 -0.001558406 0.002370073 3 6 0.000745486 -0.005989902 0.004366522 4 6 0.002034481 0.002132216 -0.002994696 5 6 -0.004170512 0.004596312 -0.001215311 6 1 0.001076394 0.000032422 0.000042490 7 6 0.003456372 -0.001183874 -0.001294275 8 1 -0.000487275 0.000370927 0.000337822 9 1 0.001207341 -0.000444683 0.001969709 10 1 -0.000804320 -0.000446659 -0.000104056 11 6 -0.002896850 0.003559885 -0.006582689 12 1 0.000822733 -0.000684254 -0.001557094 13 1 0.000338449 0.000566180 -0.000383345 14 6 -0.000523487 0.001183430 0.001444066 15 1 -0.000091090 0.000055905 0.000867796 16 1 -0.000348010 -0.000365751 -0.000004978 17 6 0.002124157 -0.002701267 0.001910159 18 8 -0.004044163 0.004224101 0.005258559 19 6 -0.000124518 -0.003746978 0.000598138 20 8 0.000429791 -0.001860167 -0.000267434 21 8 0.000072280 0.000500537 0.000973280 22 1 -0.001511416 -0.000294651 0.000173456 23 1 0.001024909 0.000734045 -0.000454770 ------------------------------------------------------------------- Cartesian Forces: Max 0.006582689 RMS 0.002260379 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007750957 RMS 0.001157398 Search for a saddle point. Step number 28 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 23 24 27 28 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07548 0.00011 0.00343 0.00937 0.01004 Eigenvalues --- 0.01142 0.01319 0.01635 0.01886 0.02171 Eigenvalues --- 0.02282 0.02825 0.03074 0.03325 0.03475 Eigenvalues --- 0.03585 0.03704 0.03849 0.03941 0.04087 Eigenvalues --- 0.04272 0.04342 0.04649 0.04991 0.06106 Eigenvalues --- 0.06441 0.06977 0.07310 0.07752 0.08333 Eigenvalues --- 0.09433 0.09857 0.09947 0.10256 0.11462 Eigenvalues --- 0.12553 0.14052 0.15140 0.17207 0.22562 Eigenvalues --- 0.24272 0.28476 0.30402 0.32022 0.34195 Eigenvalues --- 0.38315 0.39686 0.39858 0.40043 0.40097 Eigenvalues --- 0.40453 0.40907 0.41044 0.41181 0.42111 Eigenvalues --- 0.44576 0.45893 0.46722 0.57370 0.80700 Eigenvalues --- 0.84276 0.94814 0.96579 Eigenvectors required to have negative eigenvalues: R1 R8 R15 D17 D23 1 0.58653 0.56670 0.19150 0.14609 -0.12181 D29 D53 D54 D15 D34 1 0.11928 -0.11662 -0.11565 -0.10728 -0.10620 RFO step: Lambda0=3.483360670D-05 Lambda=-1.63479317D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02736242 RMS(Int)= 0.00053291 Iteration 2 RMS(Cart)= 0.00061318 RMS(Int)= 0.00020995 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00020995 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.02738 -0.00063 0.00000 0.03676 0.03676 4.06414 R2 2.66941 0.00023 0.00000 -0.00466 -0.00449 2.66492 R3 2.80413 0.00590 0.00000 0.01765 0.01763 2.82175 R4 2.06779 0.00011 0.00000 -0.00179 -0.00179 2.06600 R5 2.63354 0.00299 0.00000 0.00491 0.00482 2.63837 R6 2.08345 0.00015 0.00000 -0.00050 -0.00050 2.08296 R7 2.81811 -0.00010 0.00000 -0.00167 -0.00161 2.81650 R8 4.15164 0.00009 0.00000 -0.01398 -0.01390 4.13774 R9 2.63199 0.00047 0.00000 0.00198 0.00192 2.63391 R10 2.08328 -0.00066 0.00000 0.00021 0.00021 2.08348 R11 2.83349 -0.00775 0.00000 -0.02563 -0.02569 2.80780 R12 2.80001 0.00328 0.00000 0.00997 0.01001 2.81001 R13 2.06240 0.00043 0.00000 0.00097 0.00097 2.06337 R14 2.07699 0.00014 0.00000 0.00062 0.00062 2.07761 R15 2.64336 -0.00307 0.00000 -0.00337 -0.00352 2.63983 R16 2.07815 0.00013 0.00000 -0.00001 -0.00001 2.07814 R17 2.12718 -0.00057 0.00000 0.00064 0.00064 2.12782 R18 2.12543 -0.00063 0.00000 -0.00052 -0.00052 2.12491 R19 2.87839 -0.00183 0.00000 -0.00255 -0.00255 2.87584 R20 2.12847 -0.00004 0.00000 -0.00046 -0.00046 2.12801 R21 2.12229 0.00032 0.00000 0.00154 0.00154 2.12383 R22 2.64993 0.00527 0.00000 0.02456 0.02452 2.67445 R23 2.30663 0.00174 0.00000 -0.00075 -0.00075 2.30588 R24 2.67475 -0.00160 0.00000 -0.01772 -0.01771 2.65703 R25 2.30476 0.00083 0.00000 0.00180 0.00180 2.30656 A1 1.88943 0.00009 0.00000 -0.00501 -0.00519 1.88424 A2 1.75559 0.00026 0.00000 0.00860 0.00864 1.76423 A3 1.58506 -0.00034 0.00000 -0.02469 -0.02446 1.56060 A4 1.86577 -0.00084 0.00000 -0.00392 -0.00393 1.86184 A5 2.18558 0.00036 0.00000 0.01197 0.01180 2.19738 A6 2.08751 0.00055 0.00000 0.00555 0.00543 2.09294 A7 1.63450 -0.00002 0.00000 -0.00089 -0.00068 1.63381 A8 1.71684 -0.00050 0.00000 -0.01053 -0.01029 1.70654 A9 1.76758 0.00021 0.00000 -0.01936 -0.01970 1.74788 A10 2.10293 0.00030 0.00000 -0.00535 -0.00557 2.09735 A11 2.07101 -0.00069 0.00000 0.01041 0.01021 2.08122 A12 2.01644 0.00053 0.00000 0.00857 0.00848 2.02492 A13 1.59606 0.00048 0.00000 0.00116 0.00135 1.59741 A14 1.70570 0.00001 0.00000 0.00146 0.00179 1.70750 A15 1.70479 0.00064 0.00000 0.03241 0.03216 1.73694 A16 2.08771 0.00051 0.00000 0.01126 0.01101 2.09872 A17 2.10592 0.00027 0.00000 -0.00606 -0.00647 2.09945 A18 2.04060 -0.00114 0.00000 -0.01659 -0.01660 2.02400 A19 1.86326 -0.00085 0.00000 0.00037 0.00004 1.86330 A20 1.87111 -0.00008 0.00000 -0.00083 -0.00088 1.87023 A21 2.19474 0.00056 0.00000 0.01079 0.01076 2.20550 A22 1.73888 0.00049 0.00000 -0.02084 -0.02071 1.71816 A23 1.54898 0.00049 0.00000 0.02040 0.02030 1.56927 A24 2.11590 -0.00058 0.00000 -0.01194 -0.01186 2.10404 A25 2.11522 -0.00009 0.00000 -0.00631 -0.00631 2.10891 A26 2.05510 -0.00047 0.00000 0.00520 0.00505 2.06015 A27 2.09685 0.00064 0.00000 0.00389 0.00396 2.10080 A28 2.07209 -0.00017 0.00000 -0.01066 -0.01074 2.06135 A29 2.10855 -0.00060 0.00000 -0.00216 -0.00213 2.10642 A30 2.09110 0.00077 0.00000 0.01229 0.01236 2.10346 A31 1.88248 -0.00042 0.00000 -0.00454 -0.00421 1.87828 A32 1.92520 -0.00105 0.00000 -0.00420 -0.00397 1.92123 A33 1.97139 0.00231 0.00000 0.01409 0.01324 1.98463 A34 1.84148 0.00075 0.00000 0.01130 0.01115 1.85263 A35 1.92005 -0.00119 0.00000 -0.01544 -0.01493 1.90513 A36 1.91844 -0.00052 0.00000 -0.00163 -0.00160 1.91684 A37 1.98564 -0.00151 0.00000 -0.00806 -0.00891 1.97673 A38 1.86203 0.00083 0.00000 0.01162 0.01183 1.87386 A39 1.92510 0.00042 0.00000 -0.00005 0.00027 1.92537 A40 1.90729 -0.00008 0.00000 -0.00266 -0.00211 1.90518 A41 1.91568 0.00069 0.00000 0.00566 0.00564 1.92132 A42 1.86339 -0.00028 0.00000 -0.00646 -0.00659 1.85680 A43 1.90359 -0.00002 0.00000 0.00078 0.00070 1.90429 A44 2.35448 -0.00069 0.00000 -0.00405 -0.00410 2.35039 A45 2.02508 0.00071 0.00000 0.00343 0.00337 2.02845 A46 1.88860 -0.00160 0.00000 -0.00962 -0.00961 1.87899 A47 1.89526 0.00253 0.00000 0.01362 0.01366 1.90892 A48 2.36200 -0.00083 0.00000 -0.00881 -0.00888 2.35312 A49 2.02580 -0.00170 0.00000 -0.00458 -0.00466 2.02115 D1 -0.99251 -0.00016 0.00000 0.02256 0.02246 -0.97005 D2 -3.11397 -0.00038 0.00000 0.02997 0.02995 -3.08402 D3 1.10508 -0.00085 0.00000 0.02944 0.02921 1.13429 D4 -2.94564 0.00062 0.00000 0.02486 0.02485 -2.92079 D5 1.21609 0.00041 0.00000 0.03227 0.03234 1.24843 D6 -0.84805 -0.00006 0.00000 0.03175 0.03160 -0.81645 D7 1.23703 0.00011 0.00000 0.02364 0.02375 1.26078 D8 -0.88444 -0.00011 0.00000 0.03105 0.03124 -0.85319 D9 -2.94857 -0.00058 0.00000 0.03053 0.03050 -2.91807 D10 -0.05336 0.00020 0.00000 -0.02385 -0.02377 -0.07713 D11 -1.90393 0.00003 0.00000 -0.00030 -0.00024 -1.90418 D12 1.70725 0.00042 0.00000 0.00796 0.00800 1.71524 D13 1.82469 0.00016 0.00000 -0.01795 -0.01789 1.80679 D14 -0.02588 -0.00002 0.00000 0.00561 0.00563 -0.02025 D15 -2.69789 0.00038 0.00000 0.01386 0.01387 -2.68402 D16 -1.87818 0.00039 0.00000 0.00683 0.00700 -1.87118 D17 2.55444 0.00021 0.00000 0.03039 0.03052 2.58496 D18 -0.11757 0.00060 0.00000 0.03864 0.03876 -0.07881 D19 1.98642 0.00001 0.00000 -0.01468 -0.01486 1.97155 D20 -1.14564 -0.00027 0.00000 -0.03676 -0.03691 -1.18255 D21 0.01512 0.00008 0.00000 -0.01141 -0.01138 0.00375 D22 -3.11693 -0.00020 0.00000 -0.03349 -0.03343 3.13283 D23 -2.60276 -0.00010 0.00000 -0.03723 -0.03718 -2.63994 D24 0.54837 -0.00037 0.00000 -0.05931 -0.05923 0.48915 D25 -1.74163 -0.00015 0.00000 -0.02349 -0.02367 -1.76531 D26 1.20883 0.00040 0.00000 -0.00656 -0.00658 1.20225 D27 0.03744 -0.00069 0.00000 -0.03744 -0.03719 0.00025 D28 2.98791 -0.00014 0.00000 -0.02051 -0.02010 2.96780 D29 2.70967 -0.00023 0.00000 -0.00274 -0.00251 2.70716 D30 -0.62305 0.00032 0.00000 0.01419 0.01458 -0.60847 D31 -1.06849 -0.00040 0.00000 -0.04767 -0.04716 -1.11565 D32 3.11027 0.00006 0.00000 -0.04743 -0.04718 3.06309 D33 1.09283 -0.00028 0.00000 -0.04621 -0.04610 1.04673 D34 0.68628 -0.00050 0.00000 -0.05703 -0.05673 0.62955 D35 -1.41814 -0.00005 0.00000 -0.05679 -0.05675 -1.47489 D36 2.84761 -0.00039 0.00000 -0.05557 -0.05567 2.79194 D37 -2.90198 -0.00011 0.00000 -0.02773 -0.02719 -2.92917 D38 1.27678 0.00034 0.00000 -0.02749 -0.02721 1.24957 D39 -0.74066 0.00000 0.00000 -0.02627 -0.02613 -0.76679 D40 1.07604 0.00050 0.00000 0.02874 0.02888 1.10492 D41 3.01988 0.00035 0.00000 0.01982 0.01997 3.03985 D42 -1.14292 -0.00011 0.00000 0.00982 0.00984 -1.13307 D43 -3.11007 0.00111 0.00000 0.04052 0.04048 -3.06958 D44 -1.16623 0.00096 0.00000 0.03160 0.03158 -1.13465 D45 0.95416 0.00050 0.00000 0.02160 0.02145 0.97561 D46 -1.03942 0.00007 0.00000 0.03109 0.03130 -1.00812 D47 0.90442 -0.00007 0.00000 0.02217 0.02240 0.92682 D48 3.02481 -0.00053 0.00000 0.01217 0.01227 3.03708 D49 -1.18211 -0.00037 0.00000 -0.01142 -0.01140 -1.19351 D50 1.79725 -0.00026 0.00000 -0.01404 -0.01380 1.78345 D51 -2.92285 -0.00073 0.00000 -0.01516 -0.01567 -2.93852 D52 0.05651 -0.00062 0.00000 -0.01778 -0.01807 0.03845 D53 0.55985 0.00070 0.00000 0.02641 0.02608 0.58594 D54 -2.74397 0.00081 0.00000 0.02379 0.02369 -2.72028 D55 -2.92352 -0.00024 0.00000 -0.06075 -0.06089 -2.98441 D56 -0.92065 -0.00013 0.00000 -0.05206 -0.05206 -0.97271 D57 1.23395 0.00007 0.00000 -0.04715 -0.04755 1.18640 D58 1.67910 -0.00125 0.00000 -0.08071 -0.08068 1.59843 D59 -2.60121 -0.00114 0.00000 -0.07202 -0.07185 -2.67306 D60 -0.44662 -0.00094 0.00000 -0.06711 -0.06734 -0.51395 D61 -1.13025 -0.00016 0.00000 -0.04542 -0.04577 -1.17602 D62 0.87262 -0.00005 0.00000 -0.03672 -0.03694 0.83568 D63 3.02722 0.00015 0.00000 -0.03181 -0.03243 2.99479 D64 0.02834 0.00004 0.00000 0.00236 0.00236 0.03070 D65 -3.09516 -0.00047 0.00000 -0.01571 -0.01574 -3.11090 D66 -1.90930 0.00079 0.00000 0.01048 0.01066 -1.89864 D67 1.25038 0.00029 0.00000 -0.00759 -0.00744 1.24294 D68 2.72600 0.00003 0.00000 0.00176 0.00181 2.72781 D69 -0.39751 -0.00047 0.00000 -0.01631 -0.01629 -0.41380 D70 -0.00933 -0.00013 0.00000 -0.00158 -0.00162 -0.01095 D71 -2.99036 -0.00011 0.00000 0.00236 0.00215 -2.98821 D72 2.94323 0.00033 0.00000 0.01399 0.01422 2.95744 D73 -0.03780 0.00036 0.00000 0.01793 0.01799 -0.01981 D74 -0.15214 0.00039 0.00000 0.07536 0.07539 -0.07675 D75 1.92667 0.00040 0.00000 0.08304 0.08316 2.00984 D76 -2.31856 0.00040 0.00000 0.07694 0.07721 -2.24135 D77 -2.25656 0.00021 0.00000 0.08259 0.08252 -2.17404 D78 -0.17775 0.00022 0.00000 0.09027 0.09030 -0.08745 D79 1.86020 0.00023 0.00000 0.08418 0.08435 1.94455 D80 2.00618 0.00029 0.00000 0.07878 0.07855 2.08474 D81 -2.19819 0.00030 0.00000 0.08646 0.08633 -2.11186 D82 -0.16024 0.00031 0.00000 0.08036 0.08038 -0.07986 D83 0.00269 -0.00008 0.00000 0.01277 0.01269 0.01538 D84 3.13677 0.00013 0.00000 0.03013 0.03013 -3.11629 D85 -0.01884 0.00005 0.00000 -0.00934 -0.00929 -0.02813 D86 3.10860 0.00045 0.00000 0.00471 0.00488 3.11348 Item Value Threshold Converged? Maximum Force 0.007751 0.000450 NO RMS Force 0.001157 0.000300 NO Maximum Displacement 0.135988 0.001800 NO RMS Displacement 0.027379 0.001200 NO Predicted change in Energy=-9.194032D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.186579 -1.029618 -0.342958 2 6 0 0.897850 -0.518763 -0.482509 3 6 0 -0.428488 1.745322 0.194427 4 6 0 -1.906769 0.152290 -0.072531 5 6 0 0.686909 0.441216 -1.474080 6 1 0 0.895880 0.216225 -2.529751 7 6 0 0.009082 1.610864 -1.122062 8 1 0 -0.306157 2.327570 -1.894271 9 1 0 -1.126517 2.553760 0.467855 10 1 0 1.278641 -1.517775 -0.750724 11 6 0 0.361586 1.162975 1.309924 12 1 0 1.072709 1.956300 1.674343 13 1 0 -0.312875 0.925100 2.177629 14 6 0 1.153858 -0.075619 0.917295 15 1 0 2.254374 0.146951 1.003403 16 1 0 0.942498 -0.912987 1.636503 17 6 0 -1.200786 -1.836916 0.913122 18 8 0 -1.926156 -1.136214 1.906002 19 6 0 -2.386488 0.061966 1.332056 20 8 0 -0.750261 -2.922767 1.240066 21 8 0 -3.062715 0.773242 2.057741 22 1 0 -2.436806 0.768599 -0.801531 23 1 0 -1.117224 -1.530484 -1.312282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.150650 0.000000 3 C 2.926394 2.709889 0.000000 4 C 1.410216 2.912779 2.189597 0.000000 5 C 2.636807 1.396163 2.393474 2.962260 0.000000 6 H 3.266623 2.175181 3.393116 3.727849 1.099423 7 C 3.001459 2.394629 1.393804 2.626679 1.396940 8 H 3.801635 3.397693 2.171781 3.257689 2.172802 9 H 3.674456 3.800217 1.102532 2.582222 3.394476 10 H 2.545954 1.102254 3.802026 3.660040 2.170492 11 C 3.152189 2.515678 1.485826 2.842200 2.894382 12 H 4.253187 3.287632 2.118550 3.896577 3.515237 13 H 3.307210 3.259897 2.149237 2.863731 3.816895 14 C 2.824181 1.490426 2.518370 3.224769 2.490750 15 H 3.877778 2.119261 3.225986 4.297997 2.946432 16 H 2.909440 2.155834 3.320511 3.489117 3.402194 17 C 1.493208 2.844220 3.734354 2.329563 3.801581 18 O 2.369844 3.749833 3.670933 2.361189 4.554268 19 C 2.331740 3.796943 2.821640 1.486995 4.178996 20 O 2.506063 3.385672 4.794576 3.537852 4.555045 21 O 3.540275 4.879367 3.369870 2.501970 5.161752 22 H 2.237619 3.588733 2.445252 1.091887 3.212024 23 H 1.093282 2.402629 3.670890 2.234298 2.677439 6 7 8 9 10 6 H 0.000000 7 C 2.170949 0.000000 8 H 2.511276 1.099704 0.000000 9 H 4.305787 2.169441 2.510735 0.000000 10 H 2.513602 3.396771 4.313462 4.883350 0.000000 11 C 3.990603 2.497883 3.474050 2.204044 3.503381 12 H 4.553410 3.011729 3.843711 2.578597 4.241763 13 H 4.911519 3.385541 4.306661 2.497573 4.132288 14 C 3.468985 2.883352 3.976413 3.509379 2.208545 15 H 3.785959 3.420816 4.439362 4.184491 2.607744 16 H 4.316824 3.853670 4.952445 4.202962 2.485481 17 C 4.523800 4.182457 5.101446 4.413820 3.002964 18 O 5.428525 4.523357 5.391129 4.040247 4.180252 19 C 5.070630 3.763049 4.457569 2.922911 4.501858 20 O 5.174415 5.168178 6.130851 5.543485 3.170756 21 O 6.084885 4.499855 5.062898 3.073571 5.655404 22 H 3.794556 2.606630 2.857294 2.552449 4.362869 23 H 2.930155 3.342576 3.985112 4.455336 2.460828 11 12 13 14 15 11 C 0.000000 12 H 1.125994 0.000000 13 H 1.124452 1.799031 0.000000 14 C 1.521830 2.169886 2.177426 0.000000 15 H 2.170002 2.262794 2.928325 1.126094 0.000000 16 H 2.180305 2.872489 2.290707 1.123885 1.801472 17 C 3.405554 4.487396 3.164821 2.940498 3.985223 18 O 3.297778 4.313989 2.631629 3.404246 4.465202 19 C 2.960510 3.958750 2.399972 3.567212 4.653261 20 O 4.234899 5.226578 3.984522 3.440364 4.301978 21 O 3.526606 4.318373 2.756638 4.449794 5.456675 22 H 3.527714 4.456151 3.662099 4.069390 5.064721 23 H 4.039500 5.086590 4.342389 3.499351 4.420844 16 17 18 19 20 16 H 0.000000 17 C 2.443479 0.000000 18 O 2.889920 1.415259 0.000000 19 C 3.482150 2.277531 1.406042 0.000000 20 O 2.657408 1.220221 2.240083 3.405046 0.000000 21 O 4.366067 3.404388 2.227288 1.220579 4.435822 22 H 4.493488 3.355069 3.349599 2.248123 4.542988 23 H 3.649533 2.247956 3.341732 3.337582 2.930460 21 22 23 21 O 0.000000 22 H 2.926982 0.000000 23 H 4.522073 2.699619 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.270565 0.683800 -1.110175 2 6 0 -1.436977 1.320369 0.031917 3 6 0 -1.306786 -1.378376 0.240076 4 6 0 0.310123 -0.725624 -1.084257 5 6 0 -2.334125 0.558823 -0.719379 6 1 0 -2.954978 1.025090 -1.497754 7 6 0 -2.270429 -0.832039 -0.605854 8 1 0 -2.854164 -1.474763 -1.280767 9 1 0 -1.094398 -2.459960 0.214693 10 1 0 -1.342401 2.403473 -0.149477 11 6 0 -0.909598 -0.666360 1.482233 12 1 0 -1.567838 -1.041329 2.315289 13 1 0 0.142564 -0.943254 1.766272 14 6 0 -1.037371 0.847138 1.387548 15 1 0 -1.825404 1.197517 2.111652 16 1 0 -0.076166 1.336133 1.703911 17 6 0 1.389337 1.159856 -0.243348 18 8 0 2.078795 0.040080 0.279822 19 6 0 1.463015 -1.116446 -0.230294 20 8 0 1.816516 2.255858 0.081051 21 8 0 1.964220 -2.177435 0.105725 22 1 0 -0.057655 -1.398035 -1.861958 23 1 0 -0.072328 1.300253 -1.945444 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2210363 0.8792190 0.6746713 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.4747847584 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Y3 Computational\Diels_Alder\exo_new_tsberny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 0.002614 0.000438 0.004157 Ang= 0.56 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.501005098121E-01 A.U. after 15 cycles NFock= 14 Conv=0.27D-08 -V/T= 0.9989 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 -0.001021700 -0.001124905 0.002468058 2 6 0.001003699 0.000696296 -0.000616358 3 6 -0.002203153 0.000638015 -0.002510005 4 6 0.000493924 0.000251167 0.001208600 5 6 -0.000560621 -0.000063117 0.000305708 6 1 0.000343517 0.000071949 0.000124543 7 6 0.000875242 -0.000215985 0.000017434 8 1 -0.000089693 -0.000313148 -0.000032394 9 1 -0.000059424 -0.000143689 0.000201754 10 1 -0.000146012 -0.000183466 0.000382952 11 6 0.001008604 -0.000745653 0.002332346 12 1 0.000134174 0.000169165 -0.000215332 13 1 0.000085873 0.000221321 0.000390423 14 6 -0.000336581 -0.000322739 -0.000390649 15 1 0.000017991 -0.000157276 -0.000052082 16 1 -0.000175704 0.000068547 -0.000138361 17 6 -0.001918229 0.001675967 0.000400154 18 8 0.004035840 -0.005077770 -0.004230536 19 6 -0.000223122 0.002050731 -0.000158694 20 8 -0.000368431 0.001056637 0.000404646 21 8 -0.000899995 0.001531938 0.000236909 22 1 -0.000220396 -0.000334794 -0.000124320 23 1 0.000224196 0.000250807 -0.000004794 ------------------------------------------------------------------- Cartesian Forces: Max 0.005077770 RMS 0.001256419 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004688777 RMS 0.000622766 Search for a saddle point. Step number 29 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 19 23 24 25 26 27 28 29 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07657 -0.00050 0.00200 0.00963 0.01026 Eigenvalues --- 0.01146 0.01293 0.01643 0.01886 0.02184 Eigenvalues --- 0.02298 0.02830 0.03081 0.03338 0.03483 Eigenvalues --- 0.03602 0.03694 0.03846 0.03942 0.04089 Eigenvalues --- 0.04274 0.04359 0.04679 0.05001 0.06122 Eigenvalues --- 0.06451 0.06989 0.07344 0.07789 0.08347 Eigenvalues --- 0.09425 0.09860 0.09986 0.10301 0.11570 Eigenvalues --- 0.12608 0.14105 0.15151 0.17350 0.23352 Eigenvalues --- 0.24428 0.28503 0.30528 0.32222 0.34284 Eigenvalues --- 0.38390 0.39695 0.39859 0.40045 0.40104 Eigenvalues --- 0.40459 0.40929 0.41045 0.41183 0.42200 Eigenvalues --- 0.44626 0.45891 0.46758 0.57437 0.80771 Eigenvalues --- 0.84378 0.94890 0.96588 Eigenvectors required to have negative eigenvalues: R1 R8 R15 D17 D23 1 0.58838 0.56638 0.19139 0.14820 -0.12183 D29 D54 D53 D15 R5 1 0.11921 -0.11477 -0.11447 -0.10641 -0.10476 RFO step: Lambda0=1.073228868D-06 Lambda=-1.22461747D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07426535 RMS(Int)= 0.00575853 Iteration 2 RMS(Cart)= 0.00557560 RMS(Int)= 0.00126857 Iteration 3 RMS(Cart)= 0.00005342 RMS(Int)= 0.00126738 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00126738 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.06414 0.00037 0.00000 0.10580 0.10574 4.16988 R2 2.66492 0.00014 0.00000 -0.00171 -0.00123 2.66370 R3 2.82175 -0.00245 0.00000 -0.04181 -0.04194 2.77981 R4 2.06600 -0.00010 0.00000 0.00018 0.00018 2.06618 R5 2.63837 -0.00043 0.00000 -0.00504 -0.00570 2.63267 R6 2.08296 0.00002 0.00000 0.00109 0.00109 2.08404 R7 2.81650 -0.00016 0.00000 -0.00667 -0.00631 2.81019 R8 4.13774 -0.00056 0.00000 -0.08497 -0.08477 4.05297 R9 2.63391 0.00013 0.00000 -0.00374 -0.00370 2.63021 R10 2.08348 -0.00002 0.00000 -0.00361 -0.00361 2.07987 R11 2.80780 0.00231 0.00000 0.04162 0.04154 2.84934 R12 2.81001 -0.00094 0.00000 -0.00731 -0.00705 2.80296 R13 2.06337 0.00000 0.00000 0.00230 0.00230 2.06566 R14 2.07761 -0.00007 0.00000 0.00049 0.00049 2.07810 R15 2.63983 -0.00037 0.00000 0.00703 0.00637 2.64620 R16 2.07814 -0.00016 0.00000 -0.00199 -0.00199 2.07615 R17 2.12782 0.00013 0.00000 0.00117 0.00117 2.12899 R18 2.12491 0.00020 0.00000 -0.00154 -0.00154 2.12336 R19 2.87584 0.00027 0.00000 0.00053 0.00098 2.87683 R20 2.12801 -0.00002 0.00000 0.00018 0.00018 2.12819 R21 2.12383 -0.00011 0.00000 0.00093 0.00093 2.12476 R22 2.67445 -0.00469 0.00000 -0.06451 -0.06481 2.60964 R23 2.30588 -0.00097 0.00000 0.00414 0.00414 2.31002 R24 2.65703 0.00264 0.00000 0.04197 0.04192 2.69896 R25 2.30656 0.00153 0.00000 -0.00012 -0.00012 2.30644 A1 1.88424 -0.00010 0.00000 -0.02822 -0.03063 1.85360 A2 1.76423 -0.00027 0.00000 0.04920 0.05021 1.81444 A3 1.56060 0.00012 0.00000 -0.04002 -0.03922 1.52139 A4 1.86184 0.00054 0.00000 0.01365 0.01353 1.87536 A5 2.19738 -0.00017 0.00000 0.00489 0.00471 2.20209 A6 2.09294 -0.00027 0.00000 -0.00504 -0.00497 2.08797 A7 1.63381 0.00002 0.00000 0.02615 0.02736 1.66118 A8 1.70654 0.00000 0.00000 0.00588 0.00648 1.71302 A9 1.74788 -0.00009 0.00000 -0.08087 -0.08243 1.66545 A10 2.09735 0.00006 0.00000 -0.00674 -0.00728 2.09007 A11 2.08122 0.00013 0.00000 0.02549 0.02421 2.10543 A12 2.02492 -0.00016 0.00000 0.00122 0.00180 2.02672 A13 1.59741 0.00016 0.00000 0.01571 0.01777 1.61518 A14 1.70750 -0.00003 0.00000 -0.01846 -0.01725 1.69024 A15 1.73694 -0.00007 0.00000 0.06163 0.06001 1.79695 A16 2.09872 0.00031 0.00000 0.06101 0.05980 2.15852 A17 2.09945 -0.00024 0.00000 -0.03504 -0.03730 2.06215 A18 2.02400 -0.00008 0.00000 -0.04655 -0.04472 1.97928 A19 1.86330 0.00018 0.00000 0.02391 0.02165 1.88495 A20 1.87023 0.00000 0.00000 0.00043 0.00025 1.87048 A21 2.20550 -0.00022 0.00000 -0.02844 -0.02797 2.17753 A22 1.71816 -0.00013 0.00000 -0.05669 -0.05564 1.66252 A23 1.56927 -0.00001 0.00000 0.02938 0.03088 1.60016 A24 2.10404 0.00021 0.00000 0.02754 0.02759 2.13163 A25 2.10891 -0.00021 0.00000 -0.01043 -0.00975 2.09916 A26 2.06015 0.00027 0.00000 0.01855 0.01713 2.07727 A27 2.10080 -0.00006 0.00000 -0.00492 -0.00433 2.09648 A28 2.06135 0.00010 0.00000 -0.01657 -0.01735 2.04400 A29 2.10642 0.00009 0.00000 0.00988 0.00993 2.11636 A30 2.10346 -0.00021 0.00000 0.00260 0.00302 2.10648 A31 1.87828 0.00015 0.00000 -0.02588 -0.02421 1.85407 A32 1.92123 0.00024 0.00000 -0.00939 -0.00706 1.91417 A33 1.98463 -0.00070 0.00000 0.00963 0.00269 1.98732 A34 1.85263 -0.00015 0.00000 0.02150 0.02043 1.87306 A35 1.90513 0.00022 0.00000 -0.01269 -0.01007 1.89506 A36 1.91684 0.00026 0.00000 0.01677 0.01809 1.93493 A37 1.97673 0.00040 0.00000 -0.00462 -0.01043 1.96630 A38 1.87386 -0.00033 0.00000 0.00570 0.00761 1.88147 A39 1.92537 -0.00003 0.00000 0.00710 0.00878 1.93415 A40 1.90518 0.00002 0.00000 0.00721 0.00945 1.91463 A41 1.92132 -0.00017 0.00000 0.00106 0.00234 1.92366 A42 1.85680 0.00010 0.00000 -0.01718 -0.01807 1.83873 A43 1.90429 0.00020 0.00000 -0.00144 -0.00167 1.90262 A44 2.35039 0.00063 0.00000 0.01646 0.01645 2.36683 A45 2.02845 -0.00083 0.00000 -0.01477 -0.01479 2.01367 A46 1.87899 0.00143 0.00000 0.02527 0.02521 1.90420 A47 1.90892 -0.00215 0.00000 -0.03785 -0.03750 1.87142 A48 2.35312 0.00000 0.00000 0.00707 0.00673 2.35985 A49 2.02115 0.00215 0.00000 0.03078 0.03046 2.05161 D1 -0.97005 0.00006 0.00000 0.09557 0.09429 -0.87576 D2 -3.08402 -0.00001 0.00000 0.09636 0.09487 -2.98914 D3 1.13429 0.00018 0.00000 0.11380 0.11054 1.24483 D4 -2.92079 -0.00038 0.00000 0.06907 0.06922 -2.85157 D5 1.24843 -0.00045 0.00000 0.06986 0.06981 1.31824 D6 -0.81645 -0.00026 0.00000 0.08730 0.08548 -0.73097 D7 1.26078 -0.00010 0.00000 0.07801 0.07899 1.33976 D8 -0.85319 -0.00017 0.00000 0.07880 0.07958 -0.77362 D9 -2.91807 0.00002 0.00000 0.09623 0.09524 -2.82283 D10 -0.07713 0.00014 0.00000 -0.08666 -0.08620 -0.16333 D11 -1.90418 0.00021 0.00000 -0.03298 -0.03253 -1.93670 D12 1.71524 0.00017 0.00000 -0.04142 -0.04156 1.67368 D13 1.80679 0.00002 0.00000 -0.03684 -0.03674 1.77005 D14 -0.02025 0.00010 0.00000 0.01684 0.01693 -0.00333 D15 -2.68402 0.00005 0.00000 0.00839 0.00789 -2.67613 D16 -1.87118 0.00014 0.00000 -0.01281 -0.01224 -1.88342 D17 2.58496 0.00022 0.00000 0.04087 0.04143 2.62639 D18 -0.07881 0.00017 0.00000 0.03243 0.03240 -0.04641 D19 1.97155 -0.00012 0.00000 -0.02893 -0.03004 1.94152 D20 -1.18255 0.00012 0.00000 -0.00288 -0.00376 -1.18631 D21 0.00375 -0.00008 0.00000 -0.02261 -0.02235 -0.01860 D22 3.13283 0.00016 0.00000 0.00345 0.00393 3.13676 D23 -2.63994 -0.00021 0.00000 -0.04808 -0.04799 -2.68793 D24 0.48915 0.00003 0.00000 -0.02203 -0.02172 0.46743 D25 -1.76531 -0.00022 0.00000 -0.06902 -0.07017 -1.83547 D26 1.20225 -0.00019 0.00000 -0.04871 -0.04944 1.15281 D27 0.00025 -0.00019 0.00000 -0.04752 -0.04747 -0.04722 D28 2.96780 -0.00016 0.00000 -0.02720 -0.02674 2.94106 D29 2.70716 -0.00016 0.00000 0.00446 0.00505 2.71221 D30 -0.60847 -0.00012 0.00000 0.02477 0.02578 -0.58269 D31 -1.11565 -0.00007 0.00000 -0.13240 -0.13047 -1.24612 D32 3.06309 -0.00011 0.00000 -0.14247 -0.14100 2.92209 D33 1.04673 -0.00002 0.00000 -0.12897 -0.12839 0.91834 D34 0.62955 -0.00006 0.00000 -0.14293 -0.14258 0.48697 D35 -1.47489 -0.00010 0.00000 -0.15299 -0.15311 -1.62800 D36 2.79194 -0.00001 0.00000 -0.13949 -0.14050 2.65144 D37 -2.92917 0.00003 0.00000 -0.09532 -0.09435 -3.02352 D38 1.24957 -0.00002 0.00000 -0.10538 -0.10488 1.14469 D39 -0.76679 0.00007 0.00000 -0.09188 -0.09227 -0.85906 D40 1.10492 -0.00041 0.00000 0.07710 0.07898 1.18390 D41 3.03985 -0.00042 0.00000 0.06262 0.06347 3.10332 D42 -1.13307 -0.00022 0.00000 0.09069 0.09096 -1.04211 D43 -3.06958 -0.00007 0.00000 0.13975 0.14071 -2.92888 D44 -1.13465 -0.00008 0.00000 0.12527 0.12519 -1.00945 D45 0.97561 0.00012 0.00000 0.15334 0.15269 1.12830 D46 -1.00812 -0.00019 0.00000 0.10146 0.10357 -0.90455 D47 0.92682 -0.00019 0.00000 0.08698 0.08806 1.01487 D48 3.03708 0.00001 0.00000 0.11505 0.11555 -3.13056 D49 -1.19351 0.00009 0.00000 -0.01896 -0.01767 -1.21118 D50 1.78345 -0.00005 0.00000 -0.04675 -0.04509 1.73836 D51 -2.93852 -0.00001 0.00000 -0.01475 -0.01725 -2.95577 D52 0.03845 -0.00015 0.00000 -0.04254 -0.04468 -0.00623 D53 0.58594 0.00006 0.00000 0.05720 0.05574 0.64168 D54 -2.72028 -0.00007 0.00000 0.02941 0.02832 -2.69197 D55 -2.98441 -0.00004 0.00000 -0.15209 -0.15305 -3.13745 D56 -0.97271 -0.00001 0.00000 -0.14583 -0.14576 -1.11847 D57 1.18640 0.00001 0.00000 -0.12397 -0.12543 1.06097 D58 1.59843 -0.00013 0.00000 -0.19975 -0.19916 1.39927 D59 -2.67306 -0.00010 0.00000 -0.19349 -0.19187 -2.86493 D60 -0.51395 -0.00008 0.00000 -0.17163 -0.17154 -0.68550 D61 -1.17602 -0.00015 0.00000 -0.15344 -0.15565 -1.33167 D62 0.83568 -0.00011 0.00000 -0.14719 -0.14836 0.68731 D63 2.99479 -0.00009 0.00000 -0.12532 -0.12804 2.86675 D64 0.03070 -0.00016 0.00000 -0.00718 -0.00748 0.02322 D65 -3.11090 0.00003 0.00000 0.02142 0.02077 -3.09013 D66 -1.89864 -0.00031 0.00000 -0.01132 -0.00993 -1.90857 D67 1.24294 -0.00011 0.00000 0.01728 0.01832 1.26126 D68 2.72781 -0.00025 0.00000 -0.01713 -0.01672 2.71110 D69 -0.41380 -0.00006 0.00000 0.01147 0.01154 -0.40226 D70 -0.01095 -0.00004 0.00000 0.00527 0.00471 -0.00624 D71 -2.98821 0.00007 0.00000 0.03230 0.03128 -2.95693 D72 2.95744 -0.00002 0.00000 0.02490 0.02484 2.98229 D73 -0.01981 0.00009 0.00000 0.05193 0.05141 0.03160 D74 -0.07675 0.00018 0.00000 0.19941 0.19902 0.12227 D75 2.00984 0.00003 0.00000 0.20863 0.20840 2.21823 D76 -2.24135 0.00006 0.00000 0.19267 0.19337 -2.04798 D77 -2.17404 0.00029 0.00000 0.23507 0.23494 -1.93910 D78 -0.08745 0.00014 0.00000 0.24429 0.24431 0.15686 D79 1.94455 0.00017 0.00000 0.22834 0.22929 2.17384 D80 2.08474 0.00019 0.00000 0.20702 0.20583 2.29057 D81 -2.11186 0.00004 0.00000 0.21624 0.21521 -1.89665 D82 -0.07986 0.00007 0.00000 0.20029 0.20018 0.12033 D83 0.01538 0.00001 0.00000 0.01871 0.01826 0.03364 D84 -3.11629 -0.00019 0.00000 -0.00218 -0.00232 -3.11861 D85 -0.02813 0.00008 0.00000 -0.00766 -0.00714 -0.03527 D86 3.11348 -0.00008 0.00000 -0.03019 -0.02959 3.08389 Item Value Threshold Converged? Maximum Force 0.004689 0.000450 NO RMS Force 0.000623 0.000300 NO Maximum Displacement 0.309877 0.001800 NO RMS Displacement 0.075881 0.001200 NO Predicted change in Energy=-1.290148D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.181824 -1.066956 -0.306096 2 6 0 0.934982 -0.481086 -0.518211 3 6 0 -0.486142 1.708349 0.212395 4 6 0 -1.901458 0.127053 -0.097895 5 6 0 0.697029 0.507434 -1.470611 6 1 0 0.949780 0.332331 -2.526434 7 6 0 -0.032786 1.644252 -1.101985 8 1 0 -0.385099 2.355232 -1.861864 9 1 0 -1.205315 2.458969 0.573954 10 1 0 1.336986 -1.458675 -0.832763 11 6 0 0.402614 1.158215 1.299111 12 1 0 1.171299 1.954302 1.510363 13 1 0 -0.195271 1.012680 2.239276 14 6 0 1.126131 -0.124276 0.912725 15 1 0 2.231413 -0.005782 1.093316 16 1 0 0.804078 -0.968723 1.581614 17 6 0 -1.215163 -1.827316 0.952720 18 8 0 -1.912872 -1.101804 1.898176 19 6 0 -2.390073 0.105330 1.302410 20 8 0 -0.774709 -2.901068 1.336576 21 8 0 -3.083991 0.837816 1.989143 22 1 0 -2.410335 0.692962 -0.882538 23 1 0 -1.073709 -1.598002 -1.255714 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.206605 0.000000 3 C 2.907770 2.710536 0.000000 4 C 1.409567 2.931193 2.144737 0.000000 5 C 2.713832 1.393147 2.382142 2.963304 0.000000 6 H 3.381071 2.166754 3.384742 3.750933 1.099684 7 C 3.050307 2.407161 1.391846 2.608069 1.400311 8 H 3.842727 3.404807 2.175136 3.221135 2.176795 9 H 3.634170 3.797054 1.100620 2.524644 3.407000 10 H 2.602926 1.102828 3.800814 3.679957 2.163788 11 C 3.168362 2.504672 1.507808 2.885076 2.860341 12 H 4.238480 3.178376 2.119511 3.920098 3.347322 13 H 3.431776 3.333548 2.162593 3.026182 3.848991 14 C 2.775036 1.487087 2.539370 3.201689 2.502693 15 H 3.838571 2.122184 3.331572 4.303167 3.031740 16 H 2.741698 2.159674 3.272024 3.367700 3.392134 17 C 1.471012 2.932422 3.685170 2.322574 3.870409 18 O 2.322598 3.786092 3.574126 2.344039 4.555212 19 C 2.328392 3.835953 2.717123 1.483263 4.169116 20 O 2.495612 3.495653 4.753291 3.535079 4.654480 21 O 3.537586 4.917161 3.265499 2.501858 5.135675 22 H 2.222349 3.564024 2.435653 1.093102 3.167958 23 H 1.093377 2.413763 3.665043 2.236410 2.759448 6 7 8 9 10 6 H 0.000000 7 C 2.171549 0.000000 8 H 2.513101 1.098651 0.000000 9 H 4.333523 2.201672 2.572300 0.000000 10 H 2.495226 3.402486 4.309351 4.877508 0.000000 11 C 3.951742 2.488185 3.470606 2.191632 3.502291 12 H 4.356098 2.893150 3.735644 2.603813 4.143199 13 H 4.948333 3.404307 4.319471 2.425951 4.229991 14 C 3.473817 2.920588 4.016232 3.496221 2.207217 15 H 3.854801 3.559291 4.599305 4.260966 2.573067 16 H 4.311616 3.837927 4.931568 4.099038 2.520567 17 C 4.632015 4.203761 5.109265 4.302999 3.136448 18 O 5.461565 4.480682 5.331331 3.864364 4.259925 19 C 5.085881 3.702188 4.369738 2.733847 4.571219 20 O 5.324619 5.211234 6.165265 5.431115 3.353473 21 O 6.075957 4.417608 4.941339 2.856628 5.725562 22 H 3.758033 2.570184 2.797106 2.586934 4.321392 23 H 3.071713 3.408718 4.058283 4.452418 2.451479 11 12 13 14 15 11 C 0.000000 12 H 1.126614 0.000000 13 H 1.123636 1.812589 0.000000 14 C 1.522351 2.163261 2.190550 0.000000 15 H 2.177555 2.267090 2.870415 1.126189 0.000000 16 H 2.182853 2.946863 2.314557 1.124377 1.789686 17 C 3.413295 4.506307 3.280394 2.895445 3.900851 18 O 3.290599 4.359162 2.745459 3.340990 4.361670 19 C 2.984573 4.018123 2.553068 3.545174 4.627547 20 O 4.226732 5.233714 4.058083 3.391668 4.180744 21 O 3.568643 4.425298 2.904797 4.450778 5.455976 22 H 3.590088 4.488324 3.841152 4.049375 5.092942 23 H 4.037746 5.030915 4.449974 3.422469 4.356253 16 17 18 19 20 16 H 0.000000 17 C 2.282547 0.000000 18 O 2.738565 1.380961 0.000000 19 C 3.381441 2.288627 1.428226 0.000000 20 O 2.507302 1.222411 2.201854 3.413062 0.000000 21 O 4.306593 3.416082 2.267580 1.220517 4.442733 22 H 4.377864 3.338923 3.346793 2.262680 4.529546 23 H 3.460131 2.224809 3.301126 3.343374 2.916736 21 22 23 21 O 0.000000 22 H 2.953193 0.000000 23 H 4.528084 2.678497 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.310103 0.679155 -1.113216 2 6 0 -1.490929 1.334521 -0.019651 3 6 0 -1.247307 -1.349412 0.270444 4 6 0 0.299347 -0.729982 -1.080135 5 6 0 -2.368888 0.506475 -0.715628 6 1 0 -3.042232 0.927199 -1.476487 7 6 0 -2.253734 -0.881409 -0.569384 8 1 0 -2.808728 -1.562740 -1.228780 9 1 0 -0.949120 -2.406889 0.335189 10 1 0 -1.440755 2.408492 -0.265209 11 6 0 -0.940224 -0.562963 1.519718 12 1 0 -1.724617 -0.852453 2.274822 13 1 0 0.055082 -0.881801 1.932349 14 6 0 -0.988097 0.946107 1.324865 15 1 0 -1.669982 1.406733 2.093733 16 1 0 0.024491 1.395140 1.517886 17 6 0 1.424097 1.131807 -0.265869 18 8 0 2.050260 0.029109 0.280969 19 6 0 1.420466 -1.156071 -0.207431 20 8 0 1.891413 2.213894 0.058156 21 8 0 1.894672 -2.228223 0.132098 22 1 0 -0.094155 -1.369096 -1.874844 23 1 0 -0.029751 1.307816 -1.940718 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2210132 0.8828520 0.6743834 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.8072984152 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Y3 Computational\Diels_Alder\exo_new_tsberny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999865 0.015177 -0.000357 0.006231 Ang= 1.88 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.463660295214E-01 A.U. after 15 cycles NFock= 14 Conv=0.86D-08 -V/T= 0.9990 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 0.000171089 0.004200784 -0.019773553 2 6 -0.000146640 0.000238954 -0.000943454 3 6 0.009971585 -0.001653691 0.012641296 4 6 0.001655572 -0.000386238 -0.003585221 5 6 0.000794997 -0.000720365 0.000213373 6 1 -0.000585141 -0.000015420 -0.000275555 7 6 -0.001105205 -0.004322984 -0.000352510 8 1 0.000401631 0.000260096 -0.000285098 9 1 -0.000971906 0.002217291 -0.004154760 10 1 -0.000533546 0.000058558 0.000723369 11 6 -0.004830010 0.002808223 -0.006553107 12 1 -0.001133645 -0.000098391 0.001262230 13 1 0.000812082 -0.001343699 -0.001122605 14 6 -0.000478275 0.002562747 0.000684037 15 1 -0.000098043 0.001418216 -0.000406360 16 1 0.001391886 0.000444576 0.000174680 17 6 0.009823505 -0.012418201 -0.002175875 18 8 -0.021878449 0.023906488 0.023024629 19 6 0.000272488 -0.008495170 0.002779879 20 8 0.001962585 -0.005038274 -0.002090546 21 8 0.005358738 -0.006019915 -0.000383795 22 1 -0.001286171 0.000740294 0.001590620 23 1 0.000430874 0.001656122 -0.000991671 ------------------------------------------------------------------- Cartesian Forces: Max 0.023906488 RMS 0.006425406 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026369889 RMS 0.003198528 Search for a saddle point. Step number 30 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 29 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07222 -0.00926 0.00463 0.00938 0.00999 Eigenvalues --- 0.01042 0.01254 0.01651 0.01862 0.02199 Eigenvalues --- 0.02490 0.02835 0.03110 0.03314 0.03484 Eigenvalues --- 0.03619 0.03740 0.03851 0.03951 0.04105 Eigenvalues --- 0.04283 0.04449 0.04681 0.04901 0.06213 Eigenvalues --- 0.06478 0.06921 0.07445 0.07803 0.08245 Eigenvalues --- 0.09403 0.09671 0.09997 0.10341 0.11041 Eigenvalues --- 0.11970 0.13463 0.15126 0.17772 0.23606 Eigenvalues --- 0.25912 0.28533 0.30709 0.32636 0.34474 Eigenvalues --- 0.38503 0.39706 0.39865 0.40040 0.40099 Eigenvalues --- 0.40468 0.40953 0.41051 0.41187 0.42346 Eigenvalues --- 0.44696 0.45970 0.46845 0.57555 0.80885 Eigenvalues --- 0.84500 0.95024 0.96595 Eigenvectors required to have negative eigenvalues: R1 R8 R15 D17 D15 1 0.57769 0.54860 0.17631 0.14220 -0.12759 D53 D29 D34 D23 D69 1 -0.12271 0.12054 -0.11859 -0.11800 0.11755 RFO step: Lambda0=1.707556669D-04 Lambda=-1.22606531D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09317738 RMS(Int)= 0.00326833 Iteration 2 RMS(Cart)= 0.00446323 RMS(Int)= 0.00081526 Iteration 3 RMS(Cart)= 0.00000616 RMS(Int)= 0.00081523 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00081523 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.16988 0.00119 0.00000 -0.07838 -0.07845 4.09142 R2 2.66370 -0.00061 0.00000 -0.00479 -0.00444 2.65926 R3 2.77981 0.01481 0.00000 0.07470 0.07437 2.85418 R4 2.06618 0.00010 0.00000 -0.00563 -0.00563 2.06055 R5 2.63267 -0.00252 0.00000 -0.00594 -0.00632 2.62634 R6 2.08404 -0.00045 0.00000 -0.00071 -0.00071 2.08334 R7 2.81019 0.00101 0.00000 0.01000 0.01009 2.82028 R8 4.05297 0.00261 0.00000 -0.06868 -0.06862 3.98434 R9 2.63021 0.00085 0.00000 0.01515 0.01608 2.64629 R10 2.07987 0.00078 0.00000 0.00277 0.00277 2.08264 R11 2.84934 -0.00846 0.00000 -0.05923 -0.05973 2.78961 R12 2.80296 0.00727 0.00000 0.01653 0.01705 2.82001 R13 2.06566 -0.00016 0.00000 -0.00005 -0.00005 2.06561 R14 2.07810 0.00013 0.00000 0.00154 0.00154 2.07965 R15 2.64620 -0.00184 0.00000 -0.04738 -0.04683 2.59937 R16 2.07615 0.00024 0.00000 0.00162 0.00162 2.07777 R17 2.12899 -0.00061 0.00000 -0.00170 -0.00170 2.12729 R18 2.12336 -0.00120 0.00000 0.00095 0.00095 2.12431 R19 2.87683 -0.00132 0.00000 0.00181 0.00121 2.87803 R20 2.12819 -0.00001 0.00000 -0.00211 -0.00211 2.12608 R21 2.12476 -0.00063 0.00000 0.00182 0.00182 2.12658 R22 2.60964 0.02637 0.00000 0.14672 0.14621 2.75585 R23 2.31002 0.00448 0.00000 -0.00637 -0.00637 2.30365 R24 2.69896 -0.01037 0.00000 -0.07486 -0.07484 2.62411 R25 2.30644 -0.00688 0.00000 -0.00141 -0.00141 2.30504 A1 1.85360 -0.00024 0.00000 -0.01273 -0.01742 1.83618 A2 1.81444 0.00194 0.00000 -0.08688 -0.08798 1.72646 A3 1.52139 -0.00070 0.00000 0.04752 0.05009 1.57148 A4 1.87536 -0.00301 0.00000 -0.02341 -0.02418 1.85118 A5 2.20209 0.00129 0.00000 0.02172 0.02077 2.22286 A6 2.08797 0.00150 0.00000 0.02574 0.02638 2.11434 A7 1.66118 -0.00097 0.00000 -0.02680 -0.02775 1.63343 A8 1.71302 -0.00034 0.00000 0.01703 0.01805 1.73107 A9 1.66545 0.00158 0.00000 0.00814 0.00775 1.67320 A10 2.09007 0.00009 0.00000 0.00471 0.00552 2.09559 A11 2.10543 -0.00090 0.00000 -0.00454 -0.00490 2.10053 A12 2.02672 0.00072 0.00000 0.00076 0.00040 2.02712 A13 1.61518 -0.00225 0.00000 -0.01752 -0.01831 1.59687 A14 1.69024 -0.00033 0.00000 -0.00066 -0.00025 1.68999 A15 1.79695 0.00240 0.00000 -0.00153 -0.00228 1.79468 A16 2.15852 -0.00145 0.00000 -0.04362 -0.04383 2.11468 A17 2.06215 0.00022 0.00000 0.00022 0.00030 2.06244 A18 1.97928 0.00135 0.00000 0.05043 0.05057 2.02985 A19 1.88495 -0.00051 0.00000 0.04152 0.03870 1.92365 A20 1.87048 0.00112 0.00000 0.00941 0.01013 1.88061 A21 2.17753 0.00016 0.00000 0.00025 0.00049 2.17802 A22 1.66252 0.00075 0.00000 -0.00721 -0.00608 1.65645 A23 1.60016 -0.00027 0.00000 -0.02039 -0.02010 1.58005 A24 2.13163 -0.00131 0.00000 -0.01627 -0.01698 2.11465 A25 2.09916 0.00074 0.00000 0.00021 0.00101 2.10018 A26 2.07727 -0.00109 0.00000 -0.00857 -0.01024 2.06704 A27 2.09648 0.00037 0.00000 0.00946 0.01025 2.10672 A28 2.04400 0.00115 0.00000 0.02505 0.02465 2.06866 A29 2.11636 -0.00020 0.00000 -0.00478 -0.00469 2.11167 A30 2.10648 -0.00085 0.00000 -0.01601 -0.01607 2.09041 A31 1.85407 -0.00027 0.00000 0.00610 0.00693 1.86100 A32 1.91417 0.00061 0.00000 0.01696 0.01710 1.93126 A33 1.98732 0.00046 0.00000 -0.01912 -0.02137 1.96595 A34 1.87306 -0.00009 0.00000 0.00007 -0.00023 1.87283 A35 1.89506 0.00013 0.00000 0.02260 0.02360 1.91865 A36 1.93493 -0.00085 0.00000 -0.02408 -0.02358 1.91135 A37 1.96630 0.00031 0.00000 0.01840 0.01733 1.98363 A38 1.88147 0.00012 0.00000 0.00258 0.00264 1.88411 A39 1.93415 0.00017 0.00000 -0.01169 -0.01113 1.92302 A40 1.91463 -0.00028 0.00000 0.00091 0.00163 1.91627 A41 1.92366 -0.00039 0.00000 -0.02042 -0.02059 1.90307 A42 1.83873 0.00006 0.00000 0.01033 0.01019 1.84892 A43 1.90262 -0.00044 0.00000 -0.00144 -0.00184 1.90078 A44 2.36683 -0.00379 0.00000 -0.02048 -0.02035 2.34648 A45 2.01367 0.00423 0.00000 0.02171 0.02182 2.03549 A46 1.90420 -0.00771 0.00000 -0.04674 -0.04678 1.85742 A47 1.87142 0.01007 0.00000 0.06260 0.06301 1.93443 A48 2.35985 -0.00039 0.00000 -0.01380 -0.01478 2.34508 A49 2.05161 -0.00966 0.00000 -0.04743 -0.04840 2.00321 D1 -0.87576 -0.00190 0.00000 -0.13123 -0.12924 -1.00500 D2 -2.98914 -0.00171 0.00000 -0.13340 -0.13196 -3.12110 D3 1.24483 -0.00271 0.00000 -0.13898 -0.13755 1.10728 D4 -2.85157 0.00073 0.00000 -0.06340 -0.06364 -2.91521 D5 1.31824 0.00092 0.00000 -0.06558 -0.06636 1.25188 D6 -0.73097 -0.00008 0.00000 -0.07116 -0.07195 -0.80293 D7 1.33976 -0.00081 0.00000 -0.09484 -0.09366 1.24610 D8 -0.77362 -0.00062 0.00000 -0.09702 -0.09639 -0.87000 D9 -2.82283 -0.00162 0.00000 -0.10260 -0.10198 -2.92481 D10 -0.16333 0.00022 0.00000 0.13360 0.13521 -0.02812 D11 -1.93670 -0.00087 0.00000 0.12207 0.12252 -1.81419 D12 1.67368 -0.00046 0.00000 0.14023 0.14018 1.81387 D13 1.77005 0.00102 0.00000 0.01941 0.02062 1.79067 D14 -0.00333 -0.00007 0.00000 0.00789 0.00793 0.00460 D15 -2.67613 0.00034 0.00000 0.02605 0.02560 -2.65053 D16 -1.88342 0.00080 0.00000 0.07287 0.07456 -1.80885 D17 2.62639 -0.00029 0.00000 0.06135 0.06187 2.68826 D18 -0.04641 0.00012 0.00000 0.07951 0.07954 0.03313 D19 1.94152 -0.00022 0.00000 -0.06168 -0.06184 1.87968 D20 -1.18631 -0.00108 0.00000 -0.04134 -0.04153 -1.22784 D21 -0.01860 0.00039 0.00000 0.00028 0.00020 -0.01840 D22 3.13676 -0.00047 0.00000 0.02062 0.02051 -3.12592 D23 -2.68793 0.00054 0.00000 -0.04896 -0.04899 -2.73692 D24 0.46743 -0.00032 0.00000 -0.02862 -0.02869 0.43874 D25 -1.83547 0.00129 0.00000 -0.00030 -0.00083 -1.83630 D26 1.15281 0.00143 0.00000 0.00869 0.00780 1.16061 D27 -0.04722 0.00033 0.00000 0.00448 0.00464 -0.04259 D28 2.94106 0.00047 0.00000 0.01347 0.01327 2.95432 D29 2.71221 0.00020 0.00000 0.00747 0.00782 2.72003 D30 -0.58269 0.00034 0.00000 0.01646 0.01645 -0.56624 D31 -1.24612 0.00106 0.00000 -0.05787 -0.05622 -1.30234 D32 2.92209 0.00114 0.00000 -0.07232 -0.07126 2.85083 D33 0.91834 0.00091 0.00000 -0.07993 -0.07899 0.83935 D34 0.48697 0.00072 0.00000 -0.08530 -0.08503 0.40194 D35 -1.62800 0.00079 0.00000 -0.09976 -0.10007 -1.72807 D36 2.65144 0.00056 0.00000 -0.10736 -0.10780 2.54364 D37 -3.02352 0.00048 0.00000 -0.08153 -0.08083 -3.10435 D38 1.14469 0.00055 0.00000 -0.09599 -0.09587 1.04882 D39 -0.85906 0.00032 0.00000 -0.10359 -0.10360 -0.96266 D40 1.18390 -0.00047 0.00000 -0.12911 -0.12955 1.05435 D41 3.10332 0.00091 0.00000 -0.11277 -0.11236 2.99096 D42 -1.04211 -0.00038 0.00000 -0.13247 -0.13228 -1.17439 D43 -2.92888 -0.00238 0.00000 -0.17660 -0.17708 -3.10596 D44 -1.00945 -0.00101 0.00000 -0.16027 -0.15989 -1.16934 D45 1.12830 -0.00230 0.00000 -0.17996 -0.17981 0.94849 D46 -0.90455 -0.00047 0.00000 -0.12398 -0.12430 -1.02885 D47 1.01487 0.00090 0.00000 -0.10764 -0.10710 0.90777 D48 -3.13056 -0.00039 0.00000 -0.12733 -0.12702 3.02560 D49 -1.21118 -0.00148 0.00000 -0.01141 -0.00992 -1.22110 D50 1.73836 -0.00096 0.00000 0.01170 0.01285 1.75120 D51 -2.95577 0.00069 0.00000 0.00845 0.00846 -2.94731 D52 -0.00623 0.00122 0.00000 0.03156 0.03123 0.02500 D53 0.64168 0.00004 0.00000 -0.02311 -0.02285 0.61883 D54 -2.69197 0.00056 0.00000 0.00000 -0.00009 -2.69205 D55 -3.13745 -0.00011 0.00000 -0.04282 -0.04372 3.10202 D56 -1.11847 -0.00006 0.00000 -0.03106 -0.03148 -1.14995 D57 1.06097 -0.00036 0.00000 -0.06376 -0.06495 0.99601 D58 1.39927 0.00107 0.00000 -0.02131 -0.02091 1.37836 D59 -2.86493 0.00113 0.00000 -0.00955 -0.00867 -2.87360 D60 -0.68550 0.00082 0.00000 -0.04226 -0.04215 -0.72764 D61 -1.33167 0.00117 0.00000 -0.02718 -0.02748 -1.35915 D62 0.68731 0.00122 0.00000 -0.01542 -0.01525 0.67207 D63 2.86675 0.00092 0.00000 -0.04813 -0.04872 2.81803 D64 0.02322 0.00012 0.00000 -0.01086 -0.01177 0.01145 D65 -3.09013 -0.00053 0.00000 -0.07471 -0.07578 3.11727 D66 -1.90857 0.00015 0.00000 -0.05462 -0.05322 -1.96179 D67 1.26126 -0.00050 0.00000 -0.11846 -0.11723 1.14403 D68 2.71110 0.00019 0.00000 -0.02328 -0.02332 2.68778 D69 -0.40226 -0.00047 0.00000 -0.08713 -0.08733 -0.48959 D70 -0.00624 0.00049 0.00000 0.05185 0.05186 0.04562 D71 -2.95693 -0.00011 0.00000 0.02760 0.02812 -2.92880 D72 2.98229 0.00066 0.00000 0.06000 0.05968 3.04197 D73 0.03160 0.00007 0.00000 0.03575 0.03595 0.06755 D74 0.12227 -0.00045 0.00000 0.09712 0.09712 0.21939 D75 2.21823 -0.00029 0.00000 0.11308 0.11324 2.33148 D76 -2.04798 -0.00060 0.00000 0.11440 0.11473 -1.93325 D77 -1.93910 -0.00049 0.00000 0.08587 0.08587 -1.85324 D78 0.15686 -0.00033 0.00000 0.10183 0.10199 0.25885 D79 2.17384 -0.00064 0.00000 0.10315 0.10348 2.27732 D80 2.29057 0.00004 0.00000 0.08603 0.08587 2.37644 D81 -1.89665 0.00020 0.00000 0.10199 0.10200 -1.79466 D82 0.12033 -0.00011 0.00000 0.10331 0.10348 0.22381 D83 0.03364 -0.00050 0.00000 -0.00840 -0.00840 0.02524 D84 -3.11861 0.00011 0.00000 -0.02448 -0.02495 3.13963 D85 -0.03527 0.00032 0.00000 0.01238 0.01265 -0.02262 D86 3.08389 0.00095 0.00000 0.06335 0.06325 -3.13605 Item Value Threshold Converged? Maximum Force 0.026370 0.000450 NO RMS Force 0.003199 0.000300 NO Maximum Displacement 0.474123 0.001800 NO RMS Displacement 0.093703 0.001200 NO Predicted change in Energy=-9.479352D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.187029 -1.047138 -0.398225 2 6 0 0.905102 -0.495844 -0.479914 3 6 0 -0.497309 1.718526 0.194858 4 6 0 -1.869183 0.140165 -0.073819 5 6 0 0.701067 0.476022 -1.452225 6 1 0 1.002460 0.291369 -2.494418 7 6 0 -0.035223 1.589616 -1.120761 8 1 0 -0.381277 2.270582 -1.911613 9 1 0 -1.236289 2.489606 0.466775 10 1 0 1.333842 -1.472980 -0.757028 11 6 0 0.362850 1.222732 1.287321 12 1 0 1.152901 2.006636 1.456291 13 1 0 -0.223528 1.127801 2.241696 14 6 0 1.018005 -0.112091 0.957906 15 1 0 2.110968 -0.075586 1.222269 16 1 0 0.569043 -0.912113 1.609659 17 6 0 -1.162222 -1.873605 0.865714 18 8 0 -1.821808 -1.127580 1.931134 19 6 0 -2.258177 0.062846 1.364799 20 8 0 -0.701524 -2.961804 1.165120 21 8 0 -2.833096 0.814503 2.134425 22 1 0 -2.441146 0.744455 -0.782695 23 1 0 -1.102864 -1.514882 -1.379599 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.165089 0.000000 3 C 2.911418 2.706568 0.000000 4 C 1.407217 2.875079 2.108423 0.000000 5 C 2.644964 1.389800 2.385959 2.935810 0.000000 6 H 3.313531 2.165043 3.393861 3.758789 1.100501 7 C 2.966679 2.375719 1.400355 2.561329 1.375529 8 H 3.734547 3.370111 2.180699 3.182770 2.145449 9 H 3.641319 3.794033 1.102087 2.492522 3.389753 10 H 2.581641 1.102454 3.800646 3.650805 2.163865 11 C 3.224205 2.524017 1.476198 2.829598 2.859559 12 H 4.270835 3.173751 2.097001 3.867550 3.317588 13 H 3.553571 3.364103 2.147896 3.007526 3.863255 14 C 2.752376 1.492427 2.495912 3.076352 2.501011 15 H 3.800881 2.127946 3.328291 4.191419 3.073274 16 H 2.670883 2.156973 3.171598 3.144254 3.364444 17 C 1.510366 2.825379 3.714238 2.331906 3.790175 18 O 2.415642 3.694357 3.587376 2.372606 4.514814 19 C 2.342579 3.704245 2.685274 1.492286 4.106514 20 O 2.519069 3.371697 4.784203 3.538447 4.542731 21 O 3.548177 4.746146 3.167819 2.502040 5.046675 22 H 2.220457 3.581535 2.383889 1.093075 3.223945 23 H 1.090397 2.424830 3.646991 2.243097 2.687590 6 7 8 9 10 6 H 0.000000 7 C 2.156192 0.000000 8 H 2.484285 1.099507 0.000000 9 H 4.314268 2.184677 2.536877 0.000000 10 H 2.498253 3.374335 4.276559 4.879073 0.000000 11 C 3.946909 2.468182 3.447447 2.198980 3.519808 12 H 4.309625 2.868229 3.710275 2.630709 4.127862 13 H 4.963209 3.399242 4.310546 2.455716 4.264013 14 C 3.475854 2.885472 3.983624 3.477338 2.211961 15 H 3.895794 3.587314 4.640798 4.284287 2.544455 16 H 4.298799 3.752197 4.840663 4.017101 2.549646 17 C 4.545706 4.148507 5.049525 4.382037 3.004018 18 O 5.438328 4.459720 5.328164 3.946037 4.159764 19 C 5.057424 3.667500 4.373983 2.782061 4.445617 20 O 5.184488 5.136597 6.078380 5.521913 3.170798 21 O 6.034182 4.361781 4.949950 2.852510 5.563852 22 H 3.872170 2.572363 2.801174 2.461383 4.378151 23 H 2.989607 3.293139 3.890175 4.411669 2.515330 11 12 13 14 15 11 C 0.000000 12 H 1.125716 0.000000 13 H 1.124137 1.812118 0.000000 14 C 1.522989 2.180731 2.174132 0.000000 15 H 2.178481 2.303976 2.817312 1.125073 0.000000 16 H 2.168867 2.980521 2.277913 1.125338 1.796492 17 C 3.477198 4.556846 3.432624 2.804428 3.751503 18 O 3.272796 4.347145 2.781669 3.169057 4.132301 19 C 2.867250 3.927103 2.458225 3.305984 4.373661 20 O 4.319510 5.311220 4.255861 3.334753 4.030339 21 O 3.331412 4.215355 2.630495 4.132039 5.105689 22 H 3.517969 4.418521 3.769844 3.965991 5.041239 23 H 4.093326 5.052904 4.568455 3.453960 4.378357 16 17 18 19 20 16 H 0.000000 17 C 2.115467 0.000000 18 O 2.421970 1.458331 0.000000 19 C 3.000613 2.280361 1.388620 0.000000 20 O 2.452180 1.219042 2.281708 3.407572 0.000000 21 O 3.851121 3.409894 2.199026 1.219772 4.443382 22 H 4.186743 3.347706 3.354543 2.260487 4.533941 23 H 3.477682 2.274563 3.409962 3.369821 2.954700 21 22 23 21 O 0.000000 22 H 2.944168 0.000000 23 H 4.557204 2.692934 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.283580 0.752261 -1.132421 2 6 0 -1.313980 1.401402 0.176788 3 6 0 -1.341801 -1.304683 0.133863 4 6 0 0.205773 -0.652777 -1.141081 5 6 0 -2.300255 0.764780 -0.567200 6 1 0 -2.974805 1.349100 -1.211137 7 6 0 -2.300391 -0.609950 -0.614097 8 1 0 -2.934161 -1.131194 -1.345913 9 1 0 -1.181669 -2.385826 -0.007849 10 1 0 -1.177149 2.492184 0.093876 11 6 0 -0.943423 -0.750474 1.442797 12 1 0 -1.756008 -1.027825 2.170820 13 1 0 0.006981 -1.230153 1.803801 14 6 0 -0.769393 0.762195 1.410554 15 1 0 -1.285558 1.224069 2.297142 16 1 0 0.322566 1.008605 1.525847 17 6 0 1.462049 1.100195 -0.254151 18 8 0 2.046021 -0.131972 0.263022 19 6 0 1.308025 -1.174798 -0.281167 20 8 0 1.974380 2.143666 0.112930 21 8 0 1.668369 -2.288858 0.060690 22 1 0 -0.203721 -1.249717 -1.960099 23 1 0 -0.067735 1.439174 -1.902936 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2262784 0.9160887 0.6952491 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.5398387042 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Y3 Computational\Diels_Alder\exo_new_tsberny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998408 -0.043624 -0.012563 0.033463 Ang= -6.47 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.432278892097E-01 A.U. after 16 cycles NFock= 15 Conv=0.34D-08 -V/T= 0.9991 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 0.007864602 -0.011070323 0.020417120 2 6 -0.003468755 -0.009604431 0.010106034 3 6 -0.009812617 0.000823910 -0.008322440 4 6 -0.004587496 0.007664257 0.004875206 5 6 0.011285631 -0.007516521 -0.011707643 6 1 -0.000584182 -0.000501402 -0.000529435 7 6 -0.007490209 0.018172125 -0.002786517 8 1 -0.000511601 0.002190518 0.000586124 9 1 0.000576153 0.002033443 -0.000626555 10 1 -0.000221281 -0.000195888 0.001020921 11 6 0.006400145 -0.004668525 0.006774865 12 1 0.001110766 -0.000876589 0.001873013 13 1 0.000639269 0.000611626 0.000549044 14 6 0.005608754 0.000972906 0.000716496 15 1 -0.000006827 0.001408735 -0.000192831 16 1 0.006569468 0.001581228 0.002280523 17 6 -0.011778361 0.012806578 0.001857438 18 8 0.019623453 -0.029349164 -0.028621408 19 6 -0.002667768 0.002685702 -0.004101413 20 8 -0.005756962 0.005006314 0.001667529 21 8 -0.007140615 0.009891954 0.002959060 22 1 -0.003337109 -0.000809939 0.000530071 23 1 -0.002314456 -0.001256514 0.000674799 ------------------------------------------------------------------- Cartesian Forces: Max 0.029349164 RMS 0.008206413 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030800213 RMS 0.004663891 Search for a saddle point. Step number 31 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 30 31 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07247 -0.00495 0.00368 0.00945 0.01036 Eigenvalues --- 0.01049 0.01260 0.01650 0.01880 0.02206 Eigenvalues --- 0.02481 0.02837 0.03106 0.03315 0.03496 Eigenvalues --- 0.03617 0.03744 0.03841 0.03939 0.04140 Eigenvalues --- 0.04282 0.04493 0.04736 0.04980 0.06287 Eigenvalues --- 0.06507 0.07003 0.07443 0.07888 0.08442 Eigenvalues --- 0.09431 0.09812 0.09929 0.10365 0.11315 Eigenvalues --- 0.12144 0.13549 0.15096 0.17983 0.23463 Eigenvalues --- 0.27644 0.28548 0.30711 0.33388 0.34498 Eigenvalues --- 0.38523 0.39698 0.39867 0.40043 0.40092 Eigenvalues --- 0.40468 0.40956 0.41050 0.41194 0.42559 Eigenvalues --- 0.44738 0.46308 0.47157 0.57720 0.80696 Eigenvalues --- 0.84232 0.95371 0.96572 Eigenvectors required to have negative eigenvalues: R1 R8 R15 D17 D15 1 0.57544 0.54562 0.17509 0.13976 -0.13296 D53 D69 D29 D23 D54 1 -0.12305 0.12239 0.12018 -0.11732 -0.11617 RFO step: Lambda0=1.022458378D-04 Lambda=-1.47948196D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.854 Iteration 1 RMS(Cart)= 0.11112186 RMS(Int)= 0.00422675 Iteration 2 RMS(Cart)= 0.00539346 RMS(Int)= 0.00137766 Iteration 3 RMS(Cart)= 0.00001134 RMS(Int)= 0.00137762 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00137762 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.09142 0.00626 0.00000 0.13280 0.13262 4.22404 R2 2.65926 0.01215 0.00000 -0.00165 -0.00281 2.65644 R3 2.85418 -0.01703 0.00000 -0.05017 -0.05006 2.80411 R4 2.06055 -0.00025 0.00000 0.00223 0.00223 2.06278 R5 2.62634 0.01138 0.00000 0.01683 0.01753 2.64387 R6 2.08334 -0.00017 0.00000 -0.00072 -0.00072 2.08261 R7 2.82028 0.00373 0.00000 -0.01020 -0.01101 2.80927 R8 3.98434 0.00553 0.00000 0.10047 0.09991 4.08425 R9 2.64629 0.00217 0.00000 -0.01152 -0.01177 2.63451 R10 2.08264 0.00088 0.00000 0.00233 0.00233 2.08497 R11 2.78961 0.01626 0.00000 0.03941 0.04053 2.83014 R12 2.82001 -0.00591 0.00000 -0.00049 -0.00078 2.81923 R13 2.06561 0.00095 0.00000 0.00021 0.00021 2.06582 R14 2.07965 0.00043 0.00000 -0.00117 -0.00117 2.07848 R15 2.59937 0.01537 0.00000 0.05842 0.05893 2.65830 R16 2.07777 0.00110 0.00000 0.00043 0.00043 2.07820 R17 2.12729 0.00045 0.00000 0.00048 0.00048 2.12777 R18 2.12431 0.00008 0.00000 -0.00110 -0.00110 2.12321 R19 2.87803 0.00205 0.00000 -0.00372 -0.00310 2.87493 R20 2.12608 -0.00001 0.00000 -0.00004 -0.00004 2.12604 R21 2.12658 -0.00242 0.00000 -0.00033 -0.00033 2.12625 R22 2.75585 -0.03080 0.00000 -0.09488 -0.09450 2.66134 R23 2.30365 -0.00624 0.00000 0.00059 0.00059 2.30424 R24 2.62411 0.01093 0.00000 0.04468 0.04482 2.66893 R25 2.30504 0.01133 0.00000 0.00554 0.00554 2.31058 A1 1.83618 0.00049 0.00000 -0.00444 -0.00990 1.82629 A2 1.72646 0.00405 0.00000 -0.03250 -0.02789 1.69857 A3 1.57148 -0.00074 0.00000 0.04182 0.04256 1.61404 A4 1.85118 0.00197 0.00000 0.02410 0.02355 1.87473 A5 2.22286 0.00021 0.00000 0.00719 0.00809 2.23095 A6 2.11434 -0.00388 0.00000 -0.03862 -0.03883 2.07551 A7 1.63343 -0.00373 0.00000 -0.05201 -0.05286 1.58057 A8 1.73107 -0.00029 0.00000 0.00149 0.00172 1.73279 A9 1.67320 0.00676 0.00000 0.06999 0.06794 1.74114 A10 2.09559 -0.00109 0.00000 -0.02838 -0.02890 2.06670 A11 2.10053 0.00044 0.00000 0.00302 0.00388 2.10441 A12 2.02712 -0.00029 0.00000 0.01893 0.01858 2.04569 A13 1.59687 -0.00020 0.00000 0.03347 0.03196 1.62884 A14 1.68999 -0.00013 0.00000 -0.01341 -0.01084 1.67915 A15 1.79468 0.00272 0.00000 0.00083 -0.00066 1.79402 A16 2.11468 -0.00181 0.00000 -0.04528 -0.04498 2.06970 A17 2.06244 -0.00054 0.00000 0.00061 0.00112 2.06356 A18 2.02985 0.00130 0.00000 0.03415 0.03340 2.06325 A19 1.92365 -0.00117 0.00000 -0.00825 -0.01288 1.91077 A20 1.88061 -0.00462 0.00000 -0.01831 -0.01769 1.86292 A21 2.17802 0.00379 0.00000 0.03757 0.03626 2.21428 A22 1.65645 0.00727 0.00000 0.09008 0.09114 1.74759 A23 1.58005 -0.00236 0.00000 -0.05156 -0.04717 1.53288 A24 2.11465 -0.00072 0.00000 -0.03137 -0.03055 2.08410 A25 2.10018 -0.00006 0.00000 -0.00046 -0.00040 2.09978 A26 2.06704 0.00026 0.00000 0.00164 0.00157 2.06861 A27 2.10672 -0.00019 0.00000 -0.00330 -0.00355 2.10318 A28 2.06866 -0.00399 0.00000 -0.02487 -0.02567 2.04298 A29 2.11167 -0.00006 0.00000 -0.00240 -0.00206 2.10961 A30 2.09041 0.00401 0.00000 0.02871 0.02899 2.11940 A31 1.86100 -0.00082 0.00000 -0.00398 -0.00428 1.85672 A32 1.93126 0.00085 0.00000 0.00857 0.00877 1.94004 A33 1.96595 0.00248 0.00000 0.00181 0.00192 1.96787 A34 1.87283 -0.00022 0.00000 -0.00152 -0.00148 1.87135 A35 1.91865 -0.00047 0.00000 -0.00766 -0.00674 1.91191 A36 1.91135 -0.00190 0.00000 0.00229 0.00127 1.91262 A37 1.98363 -0.00105 0.00000 -0.00340 -0.00447 1.97916 A38 1.88411 0.00093 0.00000 0.01970 0.02015 1.90425 A39 1.92302 0.00175 0.00000 0.01299 0.01305 1.93607 A40 1.91627 0.00094 0.00000 0.00761 0.00829 1.92456 A41 1.90307 -0.00097 0.00000 -0.01504 -0.01516 1.88791 A42 1.84892 -0.00163 0.00000 -0.02292 -0.02316 1.82576 A43 1.90078 0.00311 0.00000 0.00154 0.00094 1.90171 A44 2.34648 0.00316 0.00000 0.00867 0.00838 2.35487 A45 2.03549 -0.00621 0.00000 -0.00881 -0.00903 2.02646 A46 1.85742 0.00919 0.00000 0.02626 0.02607 1.88349 A47 1.93443 -0.00964 0.00000 -0.03337 -0.03411 1.90033 A48 2.34508 -0.00118 0.00000 -0.00371 -0.00333 2.34175 A49 2.00321 0.01088 0.00000 0.03735 0.03764 2.04085 D1 -1.00500 -0.00182 0.00000 -0.14998 -0.14995 -1.15495 D2 -3.12110 0.00020 0.00000 -0.10926 -0.10959 3.05250 D3 1.10728 -0.00104 0.00000 -0.14567 -0.14713 0.96015 D4 -2.91521 -0.00544 0.00000 -0.16341 -0.16322 -3.07843 D5 1.25188 -0.00342 0.00000 -0.12269 -0.12286 1.12902 D6 -0.80293 -0.00467 0.00000 -0.15910 -0.16041 -0.96333 D7 1.24610 -0.00175 0.00000 -0.12870 -0.12830 1.11780 D8 -0.87000 0.00027 0.00000 -0.08798 -0.08794 -0.95794 D9 -2.92481 -0.00098 0.00000 -0.12439 -0.12548 -3.05029 D10 -0.02812 0.00150 0.00000 0.16805 0.16526 0.13714 D11 -1.81419 -0.00425 0.00000 0.07680 0.07461 -1.73958 D12 1.81387 -0.00047 0.00000 0.11342 0.11078 1.92464 D13 1.79067 0.00682 0.00000 0.13922 0.13904 1.92971 D14 0.00460 0.00107 0.00000 0.04797 0.04839 0.05299 D15 -2.65053 0.00485 0.00000 0.08460 0.08456 -2.56598 D16 -1.80885 0.00198 0.00000 0.11286 0.11286 -1.69600 D17 2.68826 -0.00377 0.00000 0.02161 0.02221 2.71047 D18 0.03313 0.00001 0.00000 0.05823 0.05837 0.09151 D19 1.87968 0.00151 0.00000 -0.04078 -0.04498 1.83470 D20 -1.22784 -0.00022 0.00000 -0.09519 -0.09892 -1.32676 D21 -0.01840 -0.00098 0.00000 -0.03075 -0.03008 -0.04848 D22 -3.12592 -0.00271 0.00000 -0.08516 -0.08402 3.07324 D23 -2.73692 0.00231 0.00000 -0.01965 -0.01970 -2.75662 D24 0.43874 0.00058 0.00000 -0.07406 -0.07364 0.36510 D25 -1.83630 0.00256 0.00000 0.04906 0.04677 -1.78953 D26 1.16061 0.00257 0.00000 0.03232 0.02907 1.18968 D27 -0.04259 -0.00026 0.00000 0.01364 0.01366 -0.02893 D28 2.95432 -0.00025 0.00000 -0.00311 -0.00404 2.95029 D29 2.72003 -0.00316 0.00000 -0.00190 -0.00127 2.71877 D30 -0.56624 -0.00315 0.00000 -0.01865 -0.01897 -0.58521 D31 -1.30234 0.00379 0.00000 0.02421 0.02642 -1.27592 D32 2.85083 0.00261 0.00000 0.00257 0.00404 2.85488 D33 0.83935 0.00310 0.00000 0.01193 0.01322 0.85257 D34 0.40194 0.00358 0.00000 0.00606 0.00632 0.40826 D35 -1.72807 0.00240 0.00000 -0.01558 -0.01606 -1.74413 D36 2.54364 0.00289 0.00000 -0.00621 -0.00688 2.53675 D37 -3.10435 0.00061 0.00000 -0.01866 -0.01831 -3.12266 D38 1.04882 -0.00057 0.00000 -0.04030 -0.04068 1.00814 D39 -0.96266 -0.00008 0.00000 -0.03093 -0.03151 -0.99416 D40 1.05435 0.00391 0.00000 -0.12030 -0.12079 0.93355 D41 2.99096 0.00170 0.00000 -0.10370 -0.10383 2.88713 D42 -1.17439 0.00119 0.00000 -0.13504 -0.13601 -1.31040 D43 -3.10596 0.00203 0.00000 -0.16230 -0.16260 3.01463 D44 -1.16934 -0.00017 0.00000 -0.14570 -0.14564 -1.31498 D45 0.94849 -0.00069 0.00000 -0.17704 -0.17782 0.77068 D46 -1.02885 0.00409 0.00000 -0.13030 -0.13097 -1.15981 D47 0.90777 0.00188 0.00000 -0.11370 -0.11401 0.79377 D48 3.02560 0.00137 0.00000 -0.14504 -0.14618 2.87942 D49 -1.22110 -0.00151 0.00000 -0.00549 -0.00319 -1.22429 D50 1.75120 -0.00136 0.00000 0.00697 0.00810 1.75930 D51 -2.94731 -0.00102 0.00000 -0.00488 -0.00344 -2.95074 D52 0.02500 -0.00087 0.00000 0.00758 0.00785 0.03285 D53 0.61883 0.00141 0.00000 0.01440 0.01448 0.63331 D54 -2.69205 0.00156 0.00000 0.02686 0.02577 -2.66629 D55 3.10202 -0.00111 0.00000 -0.00427 -0.00610 3.09592 D56 -1.14995 -0.00140 0.00000 -0.00387 -0.00574 -1.15569 D57 0.99601 -0.00146 0.00000 0.00675 0.00390 0.99991 D58 1.37836 -0.00228 0.00000 -0.04432 -0.04379 1.33457 D59 -2.87360 -0.00257 0.00000 -0.04393 -0.04344 -2.91704 D60 -0.72764 -0.00263 0.00000 -0.03330 -0.03379 -0.76144 D61 -1.35915 0.00076 0.00000 -0.00716 -0.00706 -1.36621 D62 0.67207 0.00047 0.00000 -0.00676 -0.00671 0.66536 D63 2.81803 0.00041 0.00000 0.00386 0.00294 2.82096 D64 0.01145 -0.00112 0.00000 -0.05277 -0.05243 -0.04098 D65 3.11727 0.00122 0.00000 -0.04206 -0.04320 3.07407 D66 -1.96179 -0.00160 0.00000 -0.07433 -0.06964 -2.03144 D67 1.14403 0.00075 0.00000 -0.06363 -0.06041 1.08361 D68 2.68778 -0.00317 0.00000 -0.06491 -0.06337 2.62441 D69 -0.48959 -0.00083 0.00000 -0.05420 -0.05413 -0.54372 D70 0.04562 -0.00131 0.00000 0.00249 0.00206 0.04767 D71 -2.92880 -0.00106 0.00000 -0.00679 -0.00617 -2.93497 D72 3.04197 -0.00129 0.00000 -0.01407 -0.01541 3.02656 D73 0.06755 -0.00104 0.00000 -0.02336 -0.02363 0.04391 D74 0.21939 -0.00186 0.00000 0.01257 0.01222 0.23161 D75 2.33148 -0.00069 0.00000 0.04116 0.04133 2.37280 D76 -1.93325 -0.00267 0.00000 0.00941 0.00973 -1.92352 D77 -1.85324 -0.00210 0.00000 0.02159 0.02089 -1.83234 D78 0.25885 -0.00093 0.00000 0.05018 0.05000 0.30885 D79 2.27732 -0.00291 0.00000 0.01843 0.01840 2.29572 D80 2.37644 -0.00042 0.00000 0.02659 0.02590 2.40234 D81 -1.79466 0.00075 0.00000 0.05518 0.05500 -1.73965 D82 0.22381 -0.00123 0.00000 0.02343 0.02341 0.24722 D83 0.02524 0.00044 0.00000 -0.00110 -0.00293 0.02231 D84 3.13963 0.00199 0.00000 0.04270 0.03994 -3.10361 D85 -0.02262 0.00036 0.00000 0.03167 0.03331 0.01069 D86 -3.13605 -0.00131 0.00000 0.02383 0.02650 -3.10955 Item Value Threshold Converged? Maximum Force 0.030800 0.000450 NO RMS Force 0.004664 0.000300 NO Maximum Displacement 0.508399 0.001800 NO RMS Displacement 0.111203 0.001200 NO Predicted change in Energy=-1.118399D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.246670 -1.026716 -0.426002 2 6 0 0.924685 -0.497675 -0.384163 3 6 0 -0.479379 1.760491 0.136349 4 6 0 -1.905389 0.142877 -0.008610 5 6 0 0.735298 0.419607 -1.423460 6 1 0 1.034953 0.164415 -2.450508 7 6 0 -0.018647 1.579167 -1.166890 8 1 0 -0.360368 2.233153 -1.982334 9 1 0 -1.219877 2.555467 0.328669 10 1 0 1.352624 -1.483893 -0.626656 11 6 0 0.401903 1.325298 1.266346 12 1 0 1.204293 2.109238 1.363378 13 1 0 -0.163352 1.305941 2.237162 14 6 0 1.043638 -0.032393 1.022732 15 1 0 2.130686 -0.007143 1.311576 16 1 0 0.578810 -0.772416 1.731457 17 6 0 -1.235039 -1.964334 0.724048 18 8 0 -1.825208 -1.332353 1.835657 19 6 0 -2.238668 -0.043123 1.433617 20 8 0 -0.858843 -3.111373 0.896087 21 8 0 -2.746388 0.667564 2.289275 22 1 0 -2.526284 0.800607 -0.622558 23 1 0 -1.177213 -1.431169 -1.437503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.235267 0.000000 3 C 2.945080 2.709546 0.000000 4 C 1.405729 2.925862 2.161294 0.000000 5 C 2.648579 1.399076 2.388810 3.008589 0.000000 6 H 3.274633 2.172626 3.395952 3.822165 1.099884 7 C 2.974489 2.411600 1.394125 2.639003 1.406712 8 H 3.719468 3.415104 2.174026 3.263729 2.191294 9 H 3.660913 3.798546 1.103319 2.530666 3.384459 10 H 2.646810 1.102071 3.803214 3.693644 2.153904 11 C 3.333737 2.514103 1.497646 2.889157 2.857706 12 H 4.363864 3.150885 2.112339 3.926710 3.292609 13 H 3.702338 3.362766 2.172533 3.070977 3.872120 14 C 2.886697 1.486603 2.513898 3.129081 2.506638 15 H 3.932587 2.137894 3.364242 4.249153 3.099943 16 H 2.837547 2.161240 3.174862 3.168097 3.376227 17 C 1.483873 2.836129 3.845872 2.329484 3.765262 18 O 2.354404 3.631280 3.776848 2.363060 4.499711 19 C 2.325876 3.676649 2.833906 1.491875 4.149877 20 O 2.498824 3.413418 4.945326 3.536082 4.515463 21 O 3.534468 4.688479 3.311934 2.502569 5.095883 22 H 2.239454 3.694801 2.384772 1.093184 3.380017 23 H 1.091577 2.529607 3.626386 2.247131 2.661441 6 7 8 9 10 6 H 0.000000 7 C 2.181576 0.000000 8 H 2.538856 1.099736 0.000000 9 H 4.304093 2.152397 2.486639 0.000000 10 H 2.478763 3.399202 4.311454 4.883322 0.000000 11 C 3.945048 2.482327 3.458205 2.241144 3.518363 12 H 4.284476 2.859862 3.695580 2.673265 4.110088 13 H 4.971244 3.418063 4.324659 2.513942 4.275840 14 C 3.478822 2.918907 4.016758 3.507455 2.218740 15 H 3.922160 3.644010 4.698310 4.331207 2.557913 16 H 4.309820 3.779856 4.869060 4.034588 2.581799 17 C 4.445474 4.196625 5.070350 4.537087 2.958247 18 O 5.365822 4.555864 5.425462 4.213381 4.023005 19 C 5.083906 3.784568 4.514218 3.001918 4.383825 20 O 5.051430 5.192588 6.090791 5.706608 3.139749 21 O 6.084180 4.496295 5.137198 3.120639 5.471135 22 H 4.053215 2.681547 2.931274 2.385595 4.501653 23 H 2.909596 3.236918 3.793591 4.360556 2.657127 11 12 13 14 15 11 C 0.000000 12 H 1.125970 0.000000 13 H 1.123553 1.810866 0.000000 14 C 1.521347 2.174495 2.173201 0.000000 15 H 2.183148 2.310834 2.800626 1.125052 0.000000 16 H 2.155929 2.971640 2.264091 1.125163 1.780523 17 C 3.714208 4.790936 3.759351 3.002329 3.937498 18 O 3.513865 4.609281 3.143814 3.252849 4.204752 19 C 2.978787 4.060982 2.602421 3.307942 4.371207 20 O 4.627161 5.632909 4.668495 3.621546 4.329684 21 O 3.375016 4.306227 2.661262 4.056892 5.019659 22 H 3.523853 4.424213 3.743903 4.018110 5.106927 23 H 4.171632 5.104017 4.692850 3.597431 4.530726 16 17 18 19 20 16 H 0.000000 17 C 2.392820 0.000000 18 O 2.470565 1.408323 0.000000 19 C 2.925536 2.280748 1.412338 0.000000 20 O 2.869740 1.219352 2.231942 3.406907 0.000000 21 O 3.666286 3.414821 2.248113 1.222704 4.447939 22 H 4.202071 3.335500 3.329241 2.241085 4.515554 23 H 3.682374 2.227086 3.338148 3.361055 2.893109 21 22 23 21 O 0.000000 22 H 2.923170 0.000000 23 H 4.555860 2.732206 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.404116 0.767501 -1.072994 2 6 0 -1.173981 1.435387 0.362261 3 6 0 -1.546161 -1.209626 -0.092747 4 6 0 0.245812 -0.627086 -1.151364 5 6 0 -2.174175 1.051800 -0.537677 6 1 0 -2.700051 1.808210 -1.138545 7 6 0 -2.351540 -0.318679 -0.800675 8 1 0 -2.982101 -0.666215 -1.631958 9 1 0 -1.529779 -2.268050 -0.403845 10 1 0 -0.911563 2.503578 0.430544 11 6 0 -1.211034 -0.884590 1.330273 12 1 0 -2.130608 -1.121707 1.935225 13 1 0 -0.383220 -1.541332 1.712091 14 6 0 -0.834998 0.576337 1.527213 15 1 0 -1.336874 0.987485 2.446354 16 1 0 0.265121 0.627466 1.757685 17 6 0 1.576093 1.033188 -0.202501 18 8 0 2.071348 -0.191884 0.284628 19 6 0 1.282593 -1.227798 -0.262588 20 8 0 2.179800 2.033187 0.147295 21 8 0 1.551026 -2.369611 0.082685 22 1 0 -0.124003 -1.198161 -2.007028 23 1 0 0.115329 1.516589 -1.812595 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2153084 0.8752330 0.6752797 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.9175295798 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Y3 Computational\Diels_Alder\exo_new_tsberny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998415 -0.037643 0.019755 0.036886 Ang= -6.45 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.476604959927E-01 A.U. after 15 cycles NFock= 14 Conv=0.96D-08 -V/T= 0.9990 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 -0.001172901 0.000675294 0.000108380 2 6 0.002810216 0.009165486 -0.012529970 3 6 0.005943290 0.005675546 -0.001256125 4 6 -0.003620889 -0.004571914 0.000434804 5 6 -0.002412676 -0.001012320 0.006958941 6 1 -0.001297861 0.000145663 0.000291346 7 6 0.004252111 -0.008223938 0.002844333 8 1 0.000758940 -0.001926555 -0.000192371 9 1 0.001598750 -0.000955996 0.004400046 10 1 -0.001752207 -0.001318911 0.002922784 11 6 -0.005073510 0.001279415 -0.004915765 12 1 -0.000170364 -0.000268818 0.001116785 13 1 -0.000965275 0.000606911 -0.001553857 14 6 -0.003605072 -0.001846273 0.003384444 15 1 0.000490540 0.002188814 -0.002855998 16 1 0.000110278 -0.002769435 -0.001179385 17 6 0.000119434 0.001438842 0.000650503 18 8 -0.003345290 0.004730937 0.003245560 19 6 0.001378985 0.002075466 0.002983043 20 8 0.001408446 -0.002352752 0.000584724 21 8 0.001551279 -0.005873899 -0.003136980 22 1 0.001058028 -0.000232176 -0.001317291 23 1 0.001935746 0.003370613 -0.000987953 ------------------------------------------------------------------- Cartesian Forces: Max 0.012529970 RMS 0.003378293 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009639438 RMS 0.001727096 Search for a saddle point. Step number 32 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 31 32 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07251 -0.00079 0.00328 0.00946 0.01035 Eigenvalues --- 0.01050 0.01261 0.01655 0.01876 0.02235 Eigenvalues --- 0.02600 0.02846 0.03122 0.03333 0.03500 Eigenvalues --- 0.03626 0.03769 0.03879 0.03933 0.04153 Eigenvalues --- 0.04276 0.04513 0.04729 0.04989 0.06280 Eigenvalues --- 0.06528 0.07017 0.07449 0.08011 0.08467 Eigenvalues --- 0.09420 0.09852 0.09905 0.10335 0.11555 Eigenvalues --- 0.12310 0.13619 0.15128 0.18086 0.23386 Eigenvalues --- 0.27791 0.28554 0.30731 0.33802 0.34453 Eigenvalues --- 0.38502 0.39707 0.39883 0.40048 0.40095 Eigenvalues --- 0.40461 0.40983 0.41054 0.41198 0.42556 Eigenvalues --- 0.44768 0.46321 0.47301 0.58087 0.80729 Eigenvalues --- 0.83807 0.95617 0.96567 Eigenvectors required to have negative eigenvalues: R1 R8 R15 D17 D15 1 0.58066 0.54842 0.17553 0.14388 -0.12976 D29 D53 D23 D34 D69 1 0.12143 -0.12085 -0.11833 -0.11516 0.11473 RFO step: Lambda0=1.279879489D-04 Lambda=-3.87966791D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10372039 RMS(Int)= 0.00459347 Iteration 2 RMS(Cart)= 0.00551749 RMS(Int)= 0.00141340 Iteration 3 RMS(Cart)= 0.00001859 RMS(Int)= 0.00141330 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00141330 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.22404 -0.00201 0.00000 -0.12456 -0.12421 4.09983 R2 2.65644 -0.00334 0.00000 -0.00347 -0.00421 2.65223 R3 2.80411 0.00280 0.00000 0.00736 0.00738 2.81149 R4 2.06278 -0.00021 0.00000 0.00078 0.00078 2.06356 R5 2.64387 -0.00964 0.00000 -0.02762 -0.02800 2.61587 R6 2.08261 -0.00014 0.00000 -0.00081 -0.00081 2.08180 R7 2.80927 -0.00158 0.00000 0.00941 0.01006 2.81933 R8 4.08425 0.00258 0.00000 0.04309 0.04257 4.12683 R9 2.63451 -0.00117 0.00000 -0.00278 -0.00299 2.63152 R10 2.08497 -0.00099 0.00000 -0.00467 -0.00467 2.08030 R11 2.83014 -0.00794 0.00000 -0.02666 -0.02656 2.80358 R12 2.81923 0.00059 0.00000 -0.00488 -0.00513 2.81411 R13 2.06582 0.00000 0.00000 -0.00047 -0.00047 2.06535 R14 2.07848 -0.00066 0.00000 -0.00067 -0.00067 2.07781 R15 2.65830 -0.00634 0.00000 -0.03062 -0.03123 2.62707 R16 2.07820 -0.00124 0.00000 -0.00142 -0.00142 2.07678 R17 2.12777 -0.00021 0.00000 0.00133 0.00133 2.12911 R18 2.12321 -0.00087 0.00000 0.00003 0.00003 2.12324 R19 2.87493 0.00029 0.00000 0.00147 0.00247 2.87740 R20 2.12604 -0.00021 0.00000 -0.00039 -0.00039 2.12565 R21 2.12625 0.00103 0.00000 0.00089 0.00089 2.12714 R22 2.66134 0.00268 0.00000 -0.00725 -0.00689 2.65446 R23 2.30424 0.00273 0.00000 0.00297 0.00297 2.30721 R24 2.66893 -0.00393 0.00000 0.00001 0.00020 2.66913 R25 2.31058 -0.00625 0.00000 -0.00917 -0.00917 2.30141 A1 1.82629 0.00105 0.00000 0.01458 0.00903 1.83532 A2 1.69857 0.00058 0.00000 -0.03694 -0.03429 1.66429 A3 1.61404 -0.00190 0.00000 0.00319 0.00588 1.61992 A4 1.87473 -0.00105 0.00000 0.00188 0.00151 1.87624 A5 2.23095 -0.00060 0.00000 -0.04399 -0.04304 2.18791 A6 2.07551 0.00198 0.00000 0.05162 0.05144 2.12695 A7 1.58057 0.00114 0.00000 -0.01966 -0.01964 1.56093 A8 1.73279 -0.00029 0.00000 -0.01565 -0.01339 1.71940 A9 1.74114 -0.00212 0.00000 0.00673 0.00400 1.74514 A10 2.06670 0.00104 0.00000 0.05853 0.05809 2.12479 A11 2.10441 0.00048 0.00000 0.01025 0.01049 2.11490 A12 2.04569 -0.00098 0.00000 -0.05573 -0.05587 1.98983 A13 1.62884 -0.00077 0.00000 0.02226 0.02108 1.64991 A14 1.67915 0.00054 0.00000 0.03448 0.03382 1.71297 A15 1.79402 -0.00046 0.00000 -0.10010 -0.10258 1.69144 A16 2.06970 0.00313 0.00000 0.05050 0.04913 2.11883 A17 2.06356 -0.00069 0.00000 0.00984 0.00985 2.07341 A18 2.06325 -0.00202 0.00000 -0.03899 -0.03880 2.02446 A19 1.91077 -0.00152 0.00000 -0.02393 -0.02995 1.88082 A20 1.86292 0.00085 0.00000 -0.00484 -0.00476 1.85817 A21 2.21428 -0.00111 0.00000 -0.00816 -0.00803 2.20625 A22 1.74759 -0.00018 0.00000 0.08563 0.08847 1.83606 A23 1.53288 0.00116 0.00000 -0.04337 -0.04196 1.49092 A24 2.08410 0.00051 0.00000 0.01022 0.01022 2.09431 A25 2.09978 0.00022 0.00000 0.01113 0.01138 2.11116 A26 2.06861 0.00052 0.00000 -0.01027 -0.01091 2.05770 A27 2.10318 -0.00071 0.00000 -0.00396 -0.00404 2.09913 A28 2.04298 0.00209 0.00000 0.03284 0.03270 2.07568 A29 2.10961 0.00053 0.00000 0.00089 0.00096 2.11057 A30 2.11940 -0.00261 0.00000 -0.03199 -0.03221 2.08719 A31 1.85672 0.00089 0.00000 0.01380 0.01392 1.87064 A32 1.94004 -0.00127 0.00000 -0.01091 -0.01009 1.92995 A33 1.96787 -0.00047 0.00000 0.00429 0.00269 1.97056 A34 1.87135 -0.00019 0.00000 -0.00729 -0.00744 1.86391 A35 1.91191 -0.00091 0.00000 -0.01802 -0.01692 1.89499 A36 1.91262 0.00190 0.00000 0.01685 0.01675 1.92937 A37 1.97916 -0.00026 0.00000 0.00566 0.00510 1.98426 A38 1.90425 -0.00057 0.00000 -0.01363 -0.01341 1.89084 A39 1.93607 -0.00174 0.00000 -0.03777 -0.03808 1.89799 A40 1.92456 -0.00068 0.00000 -0.02514 -0.02479 1.89977 A41 1.88791 0.00239 0.00000 0.04128 0.04137 1.92927 A42 1.82576 0.00096 0.00000 0.03147 0.03130 1.85706 A43 1.90171 -0.00010 0.00000 -0.00351 -0.00386 1.89785 A44 2.35487 0.00008 0.00000 -0.00283 -0.00280 2.35207 A45 2.02646 0.00001 0.00000 0.00597 0.00609 2.03255 A46 1.88349 -0.00119 0.00000 -0.00040 -0.00045 1.88304 A47 1.90033 0.00150 0.00000 0.00406 0.00343 1.90376 A48 2.34175 0.00201 0.00000 0.02453 0.02467 2.36642 A49 2.04085 -0.00350 0.00000 -0.02799 -0.02784 2.01301 D1 -1.15495 0.00042 0.00000 -0.14787 -0.14868 -1.30362 D2 3.05250 -0.00083 0.00000 -0.20210 -0.20292 2.84958 D3 0.96015 0.00090 0.00000 -0.14069 -0.14155 0.81860 D4 -3.07843 0.00111 0.00000 -0.14123 -0.14112 3.06363 D5 1.12902 -0.00014 0.00000 -0.19547 -0.19537 0.93365 D6 -0.96333 0.00159 0.00000 -0.13405 -0.13399 -1.09733 D7 1.11780 -0.00064 0.00000 -0.18968 -0.19005 0.92775 D8 -0.95794 -0.00189 0.00000 -0.24392 -0.24429 -1.20223 D9 -3.05029 -0.00016 0.00000 -0.18250 -0.18292 3.04998 D10 0.13714 -0.00118 0.00000 0.16784 0.16742 0.30456 D11 -1.73958 -0.00072 0.00000 0.08240 0.08167 -1.65791 D12 1.92464 -0.00149 0.00000 0.08446 0.08325 2.00790 D13 1.92971 -0.00050 0.00000 0.13334 0.13358 2.06328 D14 0.05299 -0.00005 0.00000 0.04790 0.04782 0.10081 D15 -2.56598 -0.00081 0.00000 0.04996 0.04941 -2.51657 D16 -1.69600 0.00075 0.00000 0.17185 0.17235 -1.52365 D17 2.71047 0.00121 0.00000 0.08641 0.08660 2.79707 D18 0.09151 0.00045 0.00000 0.08847 0.08818 0.17969 D19 1.83470 0.00128 0.00000 -0.03426 -0.03846 1.79624 D20 -1.32676 0.00116 0.00000 -0.05900 -0.06212 -1.38888 D21 -0.04848 0.00018 0.00000 -0.03666 -0.03591 -0.08439 D22 3.07324 0.00006 0.00000 -0.06140 -0.05957 3.01367 D23 -2.75662 -0.00020 0.00000 -0.04155 -0.04291 -2.79953 D24 0.36510 -0.00032 0.00000 -0.06629 -0.06657 0.29853 D25 -1.78953 -0.00008 0.00000 0.05201 0.05003 -1.73951 D26 1.18968 0.00013 0.00000 0.03008 0.02644 1.21612 D27 -0.02893 0.00033 0.00000 0.02992 0.02902 0.00009 D28 2.95029 0.00054 0.00000 0.00799 0.00543 2.95572 D29 2.71877 0.00164 0.00000 0.05468 0.05605 2.77482 D30 -0.58521 0.00185 0.00000 0.03276 0.03246 -0.55274 D31 -1.27592 -0.00141 0.00000 0.01573 0.01769 -1.25823 D32 2.85488 0.00008 0.00000 0.05448 0.05583 2.91070 D33 0.85257 0.00022 0.00000 0.04547 0.04657 0.89914 D34 0.40826 -0.00124 0.00000 -0.00099 -0.00070 0.40756 D35 -1.74413 0.00024 0.00000 0.03776 0.03743 -1.70670 D36 2.53675 0.00039 0.00000 0.02875 0.02818 2.56493 D37 -3.12266 0.00049 0.00000 0.04820 0.04815 -3.07451 D38 1.00814 0.00197 0.00000 0.08695 0.08629 1.09442 D39 -0.99416 0.00212 0.00000 0.07794 0.07703 -0.91714 D40 0.93355 -0.00212 0.00000 -0.18173 -0.17959 0.75396 D41 2.88713 -0.00177 0.00000 -0.15632 -0.15583 2.73130 D42 -1.31040 -0.00104 0.00000 -0.14897 -0.14944 -1.45984 D43 3.01463 0.00100 0.00000 -0.12263 -0.12023 2.89440 D44 -1.31498 0.00135 0.00000 -0.09722 -0.09647 -1.41145 D45 0.77068 0.00208 0.00000 -0.08987 -0.09009 0.68059 D46 -1.15981 -0.00108 0.00000 -0.17878 -0.17644 -1.33626 D47 0.79377 -0.00072 0.00000 -0.15337 -0.15268 0.64108 D48 2.87942 0.00000 0.00000 -0.14602 -0.14630 2.73312 D49 -1.22429 0.00032 0.00000 0.05743 0.06126 -1.16303 D50 1.75930 0.00018 0.00000 0.06678 0.06911 1.82841 D51 -2.95074 -0.00032 0.00000 -0.00191 0.00030 -2.95044 D52 0.03285 -0.00045 0.00000 0.00744 0.00815 0.04099 D53 0.63331 -0.00081 0.00000 -0.04328 -0.04318 0.59012 D54 -2.66629 -0.00095 0.00000 -0.03394 -0.03534 -2.70163 D55 3.09592 0.00022 0.00000 0.03796 0.03524 3.13116 D56 -1.15569 -0.00016 0.00000 0.03156 0.02907 -1.12662 D57 0.99991 0.00103 0.00000 0.04860 0.04539 1.04531 D58 1.33457 0.00163 0.00000 0.06745 0.06765 1.40222 D59 -2.91704 0.00126 0.00000 0.06106 0.06148 -2.85556 D60 -0.76144 0.00245 0.00000 0.07809 0.07780 -0.68364 D61 -1.36621 -0.00017 0.00000 0.00340 0.00466 -1.36156 D62 0.66536 -0.00054 0.00000 -0.00299 -0.00151 0.66385 D63 2.82096 0.00064 0.00000 0.01404 0.01481 2.83577 D64 -0.04098 -0.00019 0.00000 -0.04433 -0.04503 -0.08601 D65 3.07407 0.00023 0.00000 -0.01503 -0.01605 3.05802 D66 -2.03144 0.00126 0.00000 -0.05156 -0.04776 -2.07920 D67 1.08361 0.00168 0.00000 -0.02226 -0.01878 1.06483 D68 2.62441 -0.00009 0.00000 -0.05230 -0.05261 2.57181 D69 -0.54372 0.00033 0.00000 -0.02300 -0.02363 -0.56735 D70 0.04767 -0.00018 0.00000 -0.00527 -0.00553 0.04215 D71 -2.93497 -0.00035 0.00000 -0.01789 -0.01637 -2.95134 D72 3.02656 0.00011 0.00000 -0.02579 -0.02745 2.99911 D73 0.04391 -0.00006 0.00000 -0.03841 -0.03829 0.00562 D74 0.23161 0.00029 0.00000 -0.04079 -0.04152 0.19009 D75 2.37280 -0.00114 0.00000 -0.07338 -0.07346 2.29934 D76 -1.92352 0.00095 0.00000 -0.02650 -0.02665 -1.95017 D77 -1.83234 0.00008 0.00000 -0.04876 -0.04932 -1.88166 D78 0.30885 -0.00136 0.00000 -0.08135 -0.08126 0.22759 D79 2.29572 0.00074 0.00000 -0.03447 -0.03445 2.26127 D80 2.40234 -0.00026 0.00000 -0.03924 -0.04001 2.36232 D81 -1.73965 -0.00170 0.00000 -0.07183 -0.07196 -1.81161 D82 0.24722 0.00039 0.00000 -0.02495 -0.02515 0.22207 D83 0.02231 -0.00027 0.00000 0.00836 0.00713 0.02944 D84 -3.10361 -0.00018 0.00000 0.02796 0.02598 -3.07763 D85 0.01069 0.00023 0.00000 0.02146 0.02266 0.03335 D86 -3.10955 -0.00019 0.00000 -0.00292 -0.00057 -3.11012 Item Value Threshold Converged? Maximum Force 0.009639 0.000450 NO RMS Force 0.001727 0.000300 NO Maximum Displacement 0.413347 0.001800 NO RMS Displacement 0.104840 0.001200 NO Predicted change in Energy=-2.771129D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.236017 -0.964470 -0.443393 2 6 0 0.882394 -0.508194 -0.338326 3 6 0 -0.453271 1.818615 0.057376 4 6 0 -1.881399 0.166640 0.079951 5 6 0 0.737124 0.349294 -1.415261 6 1 0 1.012165 0.032559 -2.431624 7 6 0 0.029564 1.529293 -1.216334 8 1 0 -0.258346 2.141886 -2.082135 9 1 0 -1.164121 2.641680 0.228018 10 1 0 1.275570 -1.530061 -0.460055 11 6 0 0.337288 1.387319 1.236376 12 1 0 1.160891 2.142745 1.379227 13 1 0 -0.293126 1.414648 2.166022 14 6 0 0.966124 0.012177 1.057399 15 1 0 2.050854 0.067755 1.349886 16 1 0 0.487727 -0.734161 1.751057 17 6 0 -1.208543 -1.998643 0.625820 18 8 0 -1.733010 -1.443096 1.804559 19 6 0 -2.127639 -0.116878 1.520986 20 8 0 -0.880339 -3.173494 0.677353 21 8 0 -2.574103 0.507492 2.466500 22 1 0 -2.542516 0.846023 -0.463993 23 1 0 -1.181704 -1.227892 -1.501741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.169537 0.000000 3 C 2.934113 2.711940 0.000000 4 C 1.403501 2.875571 2.183822 0.000000 5 C 2.561989 1.384260 2.396790 3.020874 0.000000 6 H 3.162507 2.165906 3.395971 3.833888 1.099528 7 C 2.901377 2.376883 1.392542 2.681223 1.390184 8 H 3.645650 3.371213 2.172557 3.348210 2.156169 9 H 3.668826 3.798773 1.100847 2.581131 3.401490 10 H 2.574537 1.101643 3.803979 3.624480 2.175848 11 C 3.290566 2.523846 1.483590 2.783873 2.875507 12 H 4.326881 3.170967 2.111366 3.853393 3.347418 13 H 3.654900 3.369114 2.152957 2.903761 3.875820 14 C 2.838246 1.491927 2.505582 3.014573 2.506020 15 H 3.883923 2.132388 3.317640 4.133416 3.074278 16 H 2.799990 2.138305 3.204793 3.035917 3.355837 17 C 1.487778 2.742815 3.932559 2.332201 3.669392 18 O 2.351461 3.508039 3.915244 2.363798 4.436379 19 C 2.317797 3.559560 2.948185 1.489160 4.128647 20 O 2.502472 3.353007 5.048555 3.537726 4.405139 21 O 3.524858 4.565747 3.467110 2.508314 5.104637 22 H 2.232768 3.685065 2.362775 1.092938 3.450752 23 H 1.091990 2.476288 3.498951 2.221720 2.485336 6 7 8 9 10 6 H 0.000000 7 C 2.163943 0.000000 8 H 2.487087 1.098987 0.000000 9 H 4.314792 2.179092 2.531210 0.000000 10 H 2.529475 3.388826 4.297352 4.881492 0.000000 11 C 3.968004 2.476013 3.454948 2.201009 3.502765 12 H 4.358622 2.897095 3.741023 2.641950 4.109212 13 H 4.975168 3.399648 4.310095 2.453590 4.245986 14 C 3.489386 2.889403 3.986434 3.484265 2.185618 15 H 3.921725 3.578714 4.627439 4.268460 2.535739 16 H 4.284591 3.760127 4.849910 4.055189 2.478543 17 C 4.290139 4.168067 5.037844 4.657556 2.751274 18 O 5.259162 4.589941 5.489364 4.415260 3.766642 19 C 5.050131 3.854391 4.645293 3.195275 4.183712 20 O 4.850370 5.150746 6.021205 5.839408 2.939815 21 O 6.089212 4.624547 5.359483 3.399061 5.247507 22 H 4.143556 2.765587 3.084651 2.367115 4.497063 23 H 2.695641 3.025012 3.541870 4.238627 2.686003 11 12 13 14 15 11 C 0.000000 12 H 1.126675 0.000000 13 H 1.123570 1.806471 0.000000 14 C 1.522656 2.163522 2.186705 0.000000 15 H 2.165743 2.257982 2.823905 1.124846 0.000000 16 H 2.188197 2.977918 2.323640 1.125632 1.802048 17 C 3.771885 4.830418 3.854967 2.993131 3.926569 18 O 3.552494 4.627508 3.220345 3.156167 4.099637 19 C 2.901634 3.992546 2.475295 3.130964 4.186069 20 O 4.753540 5.737739 4.859218 3.701670 4.421526 21 O 3.280778 4.219763 2.473071 3.842410 4.778120 22 H 3.387850 4.335224 3.507146 3.914139 4.999491 23 H 4.079700 5.014870 4.607068 3.563725 4.501101 16 17 18 19 20 16 H 0.000000 17 C 2.396332 0.000000 18 O 2.331764 1.404679 0.000000 19 C 2.697056 2.277521 1.412445 0.000000 20 O 2.995796 1.220921 2.234260 3.407400 0.000000 21 O 3.380586 3.396111 2.224949 1.217853 4.429395 22 H 4.072567 3.325553 3.322905 2.244870 4.496890 23 H 3.689372 2.263028 3.358850 3.356489 2.936774 21 22 23 21 O 0.000000 22 H 2.950151 0.000000 23 H 4.549425 2.688839 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.374903 0.801711 -1.005355 2 6 0 -1.026440 1.384495 0.544965 3 6 0 -1.714349 -1.115182 -0.250659 4 6 0 0.200021 -0.582619 -1.156553 5 6 0 -2.063610 1.253391 -0.362375 6 1 0 -2.490109 2.133422 -0.864975 7 6 0 -2.397086 -0.027167 -0.788495 8 1 0 -3.086133 -0.155109 -1.635027 9 1 0 -1.814533 -2.124114 -0.679476 10 1 0 -0.594919 2.367058 0.793915 11 6 0 -1.267236 -1.050763 1.162487 12 1 0 -2.159549 -1.295532 1.805341 13 1 0 -0.493087 -1.838698 1.368065 14 6 0 -0.747562 0.324870 1.557521 15 1 0 -1.226175 0.628950 2.528985 16 1 0 0.361383 0.288613 1.747188 17 6 0 1.593083 1.010972 -0.177265 18 8 0 2.068840 -0.239819 0.249700 19 6 0 1.230989 -1.234117 -0.302004 20 8 0 2.249298 1.985163 0.155872 21 8 0 1.503611 -2.378656 0.012440 22 1 0 -0.177096 -1.095646 -2.044865 23 1 0 0.009940 1.564006 -1.696841 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2380523 0.8839111 0.6757764 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.6181877986 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Y3 Computational\Diels_Alder\exo_new_tsberny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998751 -0.044626 -0.007462 0.021205 Ang= -5.73 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.468723362640E-01 A.U. after 16 cycles NFock= 15 Conv=0.30D-08 -V/T= 0.9990 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 -0.003259552 -0.003384575 -0.000970498 2 6 0.006611977 -0.005525956 0.007548287 3 6 0.002347230 0.000718852 -0.002680233 4 6 -0.004988759 0.000442747 0.000027608 5 6 0.005623896 -0.003778380 -0.004940882 6 1 0.000789937 -0.000194231 -0.000485971 7 6 -0.006976876 0.013842200 0.000106911 8 1 -0.001234851 0.000988136 -0.000208215 9 1 -0.000033699 0.000551250 -0.001275060 10 1 0.000167594 -0.001010363 -0.002786695 11 6 0.003619449 -0.002049035 0.003096699 12 1 -0.000402144 0.000700647 0.000905373 13 1 0.000671608 -0.000465779 0.000041726 14 6 -0.000126847 0.000117607 -0.000376226 15 1 0.000256261 -0.000399549 -0.000790330 16 1 0.001613519 0.002016391 0.001846054 17 6 -0.001230656 -0.003012306 -0.003333924 18 8 -0.000837805 -0.000041365 0.002393759 19 6 -0.000815239 -0.002423931 -0.001913932 20 8 0.001522303 0.001353271 0.000225837 21 8 -0.003154738 0.003778334 0.003511211 22 1 0.000458707 0.000391022 -0.000275610 23 1 -0.000621314 -0.002614986 0.000334113 ------------------------------------------------------------------- Cartesian Forces: Max 0.013842200 RMS 0.003055876 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011080099 RMS 0.001831889 Search for a saddle point. Step number 33 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 16 17 32 33 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07504 0.00300 0.00340 0.00957 0.01029 Eigenvalues --- 0.01199 0.01281 0.01648 0.01874 0.02228 Eigenvalues --- 0.02623 0.02834 0.03118 0.03329 0.03459 Eigenvalues --- 0.03592 0.03783 0.03873 0.03899 0.04135 Eigenvalues --- 0.04314 0.04489 0.04701 0.04974 0.06320 Eigenvalues --- 0.06489 0.06903 0.07421 0.08003 0.08437 Eigenvalues --- 0.09385 0.09790 0.09860 0.10278 0.11733 Eigenvalues --- 0.12351 0.13607 0.15152 0.17960 0.23252 Eigenvalues --- 0.27680 0.28548 0.30589 0.33832 0.34404 Eigenvalues --- 0.38464 0.39705 0.39870 0.40046 0.40102 Eigenvalues --- 0.40455 0.41017 0.41078 0.41189 0.42532 Eigenvalues --- 0.44764 0.46279 0.47267 0.58133 0.80270 Eigenvalues --- 0.82961 0.95706 0.96564 Eigenvectors required to have negative eigenvalues: R1 R8 R15 D17 D29 1 -0.57093 -0.54697 -0.17384 -0.14611 -0.12668 D23 D15 D53 D34 D30 1 0.12637 0.12613 0.12153 0.11743 -0.11669 RFO step: Lambda0=7.207444814D-04 Lambda=-4.26139543D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07497129 RMS(Int)= 0.00190746 Iteration 2 RMS(Cart)= 0.00256486 RMS(Int)= 0.00058878 Iteration 3 RMS(Cart)= 0.00000179 RMS(Int)= 0.00058878 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00058878 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.09983 0.00801 0.00000 0.01479 0.01467 4.11450 R2 2.65223 0.00561 0.00000 0.00990 0.00924 2.66147 R3 2.81149 -0.00008 0.00000 -0.00013 -0.00004 2.81145 R4 2.06356 0.00028 0.00000 0.00047 0.00047 2.06403 R5 2.61587 0.00723 0.00000 0.01629 0.01650 2.63238 R6 2.08180 0.00130 0.00000 0.00089 0.00089 2.08269 R7 2.81933 0.00167 0.00000 -0.00023 -0.00044 2.81889 R8 4.12683 0.00662 0.00000 -0.03024 -0.03038 4.09644 R9 2.63152 -0.00146 0.00000 0.00247 0.00257 2.63409 R10 2.08030 0.00024 0.00000 0.00106 0.00106 2.08136 R11 2.80358 0.00622 0.00000 0.00969 0.00993 2.81350 R12 2.81411 0.00171 0.00000 0.00416 0.00387 2.81797 R13 2.06535 0.00010 0.00000 0.00065 0.00065 2.06601 R14 2.07781 0.00070 0.00000 -0.00001 -0.00001 2.07780 R15 2.62707 0.01108 0.00000 0.00911 0.00944 2.63651 R16 2.07678 0.00104 0.00000 0.00027 0.00027 2.07705 R17 2.12911 0.00029 0.00000 0.00001 0.00001 2.12912 R18 2.12324 -0.00035 0.00000 -0.00084 -0.00084 2.12240 R19 2.87740 0.00087 0.00000 -0.00124 -0.00118 2.87622 R20 2.12565 0.00002 0.00000 0.00063 0.00063 2.12628 R21 2.12714 -0.00089 0.00000 -0.00244 -0.00244 2.12470 R22 2.65446 0.00350 0.00000 0.00742 0.00783 2.66228 R23 2.30721 -0.00088 0.00000 -0.00150 -0.00150 2.30571 R24 2.66913 0.00150 0.00000 -0.00298 -0.00281 2.66632 R25 2.30141 0.00582 0.00000 0.00492 0.00492 2.30633 A1 1.83532 -0.00001 0.00000 0.01704 0.01438 1.84970 A2 1.66429 0.00074 0.00000 0.02534 0.02696 1.69125 A3 1.61992 -0.00040 0.00000 -0.01234 -0.01160 1.60832 A4 1.87624 -0.00023 0.00000 -0.00266 -0.00320 1.87304 A5 2.18791 0.00099 0.00000 0.00665 0.00695 2.19486 A6 2.12695 -0.00092 0.00000 -0.01680 -0.01684 2.11011 A7 1.56093 -0.00077 0.00000 0.02306 0.02274 1.58366 A8 1.71940 -0.00012 0.00000 -0.00776 -0.00675 1.71265 A9 1.74514 0.00151 0.00000 0.00212 0.00145 1.74659 A10 2.12479 -0.00038 0.00000 -0.01666 -0.01662 2.10817 A11 2.11490 -0.00123 0.00000 -0.01596 -0.01604 2.09886 A12 1.98983 0.00137 0.00000 0.02543 0.02535 2.01517 A13 1.64991 0.00114 0.00000 -0.00427 -0.00508 1.64483 A14 1.71297 -0.00075 0.00000 -0.01523 -0.01454 1.69843 A15 1.69144 0.00072 0.00000 0.04045 0.03986 1.73130 A16 2.11883 -0.00228 0.00000 -0.01712 -0.01713 2.10171 A17 2.07341 0.00047 0.00000 0.00033 0.00031 2.07372 A18 2.02446 0.00137 0.00000 0.00915 0.00904 2.03350 A19 1.88082 -0.00040 0.00000 0.00889 0.00650 1.88732 A20 1.85817 -0.00026 0.00000 0.00260 0.00278 1.86095 A21 2.20625 0.00096 0.00000 -0.00506 -0.00521 2.20104 A22 1.83606 0.00153 0.00000 -0.02897 -0.02802 1.80804 A23 1.49092 -0.00042 0.00000 0.02648 0.02766 1.51858 A24 2.09431 -0.00101 0.00000 -0.00332 -0.00329 2.09102 A25 2.11116 0.00000 0.00000 -0.00499 -0.00491 2.10625 A26 2.05770 -0.00049 0.00000 0.00550 0.00521 2.06291 A27 2.09913 0.00045 0.00000 0.00234 0.00234 2.10147 A28 2.07568 -0.00177 0.00000 -0.01227 -0.01257 2.06312 A29 2.11057 -0.00029 0.00000 -0.00070 -0.00055 2.11002 A30 2.08719 0.00203 0.00000 0.01196 0.01202 2.09920 A31 1.87064 -0.00103 0.00000 -0.00383 -0.00388 1.86676 A32 1.92995 0.00084 0.00000 0.00141 0.00163 1.93157 A33 1.97056 0.00097 0.00000 0.00111 0.00083 1.97140 A34 1.86391 -0.00019 0.00000 -0.00230 -0.00234 1.86157 A35 1.89499 0.00080 0.00000 0.00647 0.00697 1.90196 A36 1.92937 -0.00145 0.00000 -0.00294 -0.00326 1.92611 A37 1.98426 0.00084 0.00000 0.00247 0.00199 1.98625 A38 1.89084 -0.00100 0.00000 -0.00957 -0.00931 1.88153 A39 1.89799 0.00161 0.00000 0.01789 0.01798 1.91597 A40 1.89977 0.00073 0.00000 0.00808 0.00848 1.90825 A41 1.92927 -0.00194 0.00000 -0.01422 -0.01436 1.91492 A42 1.85706 -0.00031 0.00000 -0.00521 -0.00523 1.85183 A43 1.89785 0.00018 0.00000 0.00404 0.00378 1.90163 A44 2.35207 -0.00030 0.00000 0.00327 0.00327 2.35533 A45 2.03255 0.00013 0.00000 -0.00646 -0.00644 2.02611 A46 1.88304 0.00040 0.00000 -0.00062 -0.00071 1.88233 A47 1.90376 -0.00003 0.00000 0.00222 0.00152 1.90528 A48 2.36642 -0.00156 0.00000 -0.01293 -0.01258 2.35384 A49 2.01301 0.00159 0.00000 0.01071 0.01106 2.02407 D1 -1.30362 0.00032 0.00000 0.10157 0.10168 -1.20194 D2 2.84958 0.00084 0.00000 0.11518 0.11525 2.96483 D3 0.81860 -0.00094 0.00000 0.09012 0.09019 0.90879 D4 3.06363 0.00032 0.00000 0.09287 0.09293 -3.12662 D5 0.93365 0.00085 0.00000 0.10647 0.10649 1.04014 D6 -1.09733 -0.00094 0.00000 0.08142 0.08143 -1.01590 D7 0.92775 0.00122 0.00000 0.10863 0.10858 1.03633 D8 -1.20223 0.00175 0.00000 0.12224 0.12214 -1.08009 D9 3.04998 -0.00004 0.00000 0.09719 0.09708 -3.13613 D10 0.30456 0.00018 0.00000 -0.11046 -0.11115 0.19341 D11 -1.65791 -0.00127 0.00000 -0.08257 -0.08334 -1.74125 D12 2.00790 -0.00028 0.00000 -0.07085 -0.07190 1.93599 D13 2.06328 0.00092 0.00000 -0.07710 -0.07705 1.98623 D14 0.10081 -0.00053 0.00000 -0.04922 -0.04924 0.05157 D15 -2.51657 0.00046 0.00000 -0.03750 -0.03780 -2.55436 D16 -1.52365 0.00025 0.00000 -0.11108 -0.11086 -1.63450 D17 2.79707 -0.00120 0.00000 -0.08320 -0.08305 2.71402 D18 0.17969 -0.00021 0.00000 -0.07148 -0.07161 0.10808 D19 1.79624 0.00067 0.00000 0.06138 0.05956 1.85580 D20 -1.38888 0.00103 0.00000 0.08736 0.08590 -1.30298 D21 -0.08439 0.00046 0.00000 0.03457 0.03499 -0.04941 D22 3.01367 0.00082 0.00000 0.06055 0.06133 3.07500 D23 -2.79953 0.00051 0.00000 0.06003 0.05969 -2.73984 D24 0.29853 0.00088 0.00000 0.08601 0.08603 0.38457 D25 -1.73951 0.00025 0.00000 -0.03092 -0.03174 -1.77125 D26 1.21612 0.00008 0.00000 -0.01331 -0.01467 1.20145 D27 0.00009 -0.00041 0.00000 -0.02723 -0.02743 -0.02734 D28 2.95572 -0.00058 0.00000 -0.00962 -0.01036 2.94536 D29 2.77482 -0.00092 0.00000 -0.04582 -0.04524 2.72958 D30 -0.55274 -0.00109 0.00000 -0.02821 -0.02817 -0.58092 D31 -1.25823 0.00127 0.00000 0.02510 0.02621 -1.23202 D32 2.91070 0.00051 0.00000 0.02004 0.02078 2.93149 D33 0.89914 0.00055 0.00000 0.02185 0.02256 0.92170 D34 0.40756 0.00101 0.00000 0.05017 0.05024 0.45780 D35 -1.70670 0.00024 0.00000 0.04511 0.04482 -1.66188 D36 2.56493 0.00029 0.00000 0.04692 0.04659 2.61152 D37 -3.07451 0.00024 0.00000 0.02537 0.02561 -3.04890 D38 1.09442 -0.00052 0.00000 0.02031 0.02018 1.11460 D39 -0.91714 -0.00048 0.00000 0.02212 0.02196 -0.89518 D40 0.75396 0.00271 0.00000 0.10964 0.10971 0.86368 D41 2.73130 0.00296 0.00000 0.10296 0.10264 2.83394 D42 -1.45984 0.00189 0.00000 0.10474 0.10437 -1.35547 D43 2.89440 0.00048 0.00000 0.08828 0.08856 2.98296 D44 -1.41145 0.00073 0.00000 0.08160 0.08148 -1.32997 D45 0.68059 -0.00034 0.00000 0.08339 0.08321 0.76380 D46 -1.33626 0.00190 0.00000 0.10360 0.10367 -1.23258 D47 0.64108 0.00215 0.00000 0.09692 0.09660 0.73768 D48 2.73312 0.00108 0.00000 0.09870 0.09833 2.83145 D49 -1.16303 -0.00091 0.00000 -0.02315 -0.02194 -1.18497 D50 1.82841 -0.00095 0.00000 -0.02984 -0.02907 1.79933 D51 -2.95044 -0.00025 0.00000 0.00142 0.00193 -2.94851 D52 0.04099 -0.00030 0.00000 -0.00527 -0.00521 0.03579 D53 0.59012 0.00067 0.00000 0.02119 0.02132 0.61144 D54 -2.70163 0.00062 0.00000 0.01451 0.01419 -2.68744 D55 3.13116 0.00081 0.00000 0.02616 0.02527 -3.12676 D56 -1.12662 0.00045 0.00000 0.02198 0.02113 -1.10549 D57 1.04531 -0.00008 0.00000 0.02002 0.01871 1.06402 D58 1.40222 -0.00103 0.00000 0.00776 0.00793 1.41015 D59 -2.85556 -0.00139 0.00000 0.00358 0.00380 -2.85176 D60 -0.68364 -0.00193 0.00000 0.00161 0.00138 -0.68226 D61 -1.36156 0.00065 0.00000 0.03229 0.03239 -1.32917 D62 0.66385 0.00029 0.00000 0.02811 0.02825 0.69210 D63 2.83577 -0.00024 0.00000 0.02615 0.02584 2.86161 D64 -0.08601 0.00052 0.00000 0.04839 0.04815 -0.03786 D65 3.05802 0.00055 0.00000 0.04521 0.04466 3.10268 D66 -2.07920 0.00039 0.00000 0.05016 0.05204 -2.02716 D67 1.06483 0.00042 0.00000 0.04699 0.04855 1.11338 D68 2.57181 0.00030 0.00000 0.03678 0.03672 2.60853 D69 -0.56735 0.00033 0.00000 0.03361 0.03323 -0.53412 D70 0.04215 0.00005 0.00000 -0.00796 -0.00798 0.03417 D71 -2.95134 0.00030 0.00000 -0.00029 0.00020 -2.95114 D72 2.99911 -0.00017 0.00000 0.00871 0.00824 3.00734 D73 0.00562 0.00008 0.00000 0.01638 0.01641 0.02203 D74 0.19009 -0.00036 0.00000 -0.03911 -0.03935 0.15074 D75 2.29934 -0.00055 0.00000 -0.04392 -0.04385 2.25549 D76 -1.95017 -0.00160 0.00000 -0.05354 -0.05338 -2.00355 D77 -1.88166 -0.00021 0.00000 -0.03932 -0.03967 -1.92133 D78 0.22759 -0.00040 0.00000 -0.04414 -0.04417 0.18342 D79 2.26127 -0.00146 0.00000 -0.05376 -0.05371 2.20756 D80 2.36232 0.00036 0.00000 -0.03870 -0.03909 2.32323 D81 -1.81161 0.00017 0.00000 -0.04351 -0.04360 -1.85520 D82 0.22207 -0.00088 0.00000 -0.05313 -0.05313 0.16894 D83 0.02944 -0.00008 0.00000 -0.00351 -0.00418 0.02526 D84 -3.07763 -0.00036 0.00000 -0.02433 -0.02515 -3.10279 D85 0.03335 -0.00018 0.00000 -0.02693 -0.02640 0.00696 D86 -3.11012 -0.00021 0.00000 -0.02450 -0.02368 -3.13380 Item Value Threshold Converged? Maximum Force 0.011080 0.000450 NO RMS Force 0.001832 0.000300 NO Maximum Displacement 0.343273 0.001800 NO RMS Displacement 0.074958 0.001200 NO Predicted change in Energy=-2.445889D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.227876 -0.990965 -0.417910 2 6 0 0.896096 -0.513484 -0.380681 3 6 0 -0.457113 1.787315 0.102030 4 6 0 -1.893099 0.164790 0.035153 5 6 0 0.730756 0.385669 -1.431690 6 1 0 1.011716 0.107285 -2.457612 7 6 0 0.016358 1.559240 -1.189004 8 1 0 -0.289336 2.204697 -2.024478 9 1 0 -1.173570 2.600644 0.297692 10 1 0 1.287028 -1.527813 -0.562239 11 6 0 0.363029 1.331711 1.258077 12 1 0 1.161493 2.109647 1.421408 13 1 0 -0.254806 1.302680 2.195547 14 6 0 1.027325 -0.016805 1.019762 15 1 0 2.124720 0.061652 1.255551 16 1 0 0.608518 -0.777465 1.734002 17 6 0 -1.212328 -1.963107 0.708195 18 8 0 -1.804324 -1.364459 1.837769 19 6 0 -2.224997 -0.068843 1.470059 20 8 0 -0.829889 -3.113168 0.848946 21 8 0 -2.755755 0.590411 2.349373 22 1 0 -2.523342 0.823679 -0.568110 23 1 0 -1.175037 -1.332076 -1.454171 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.177298 0.000000 3 C 2.929719 2.712537 0.000000 4 C 1.408389 2.900445 2.167744 0.000000 5 C 2.599828 1.392994 2.393312 3.014139 0.000000 6 H 3.222159 2.170799 3.395840 3.828203 1.099524 7 C 2.940451 2.392386 1.393901 2.662532 1.395182 8 H 3.697861 3.390550 2.173567 3.312907 2.168145 9 H 3.662607 3.800198 1.101408 2.553436 3.394604 10 H 2.575612 1.102113 3.804386 3.651711 2.174119 11 C 3.276390 2.524764 1.488843 2.819107 2.874902 12 H 4.325039 3.193552 2.112946 3.877461 3.361220 13 H 3.610793 3.355589 2.158381 2.940425 3.868990 14 C 2.846370 1.491694 2.510107 3.087282 2.501910 15 H 3.892091 2.125454 3.312760 4.200343 3.044566 16 H 2.837014 2.150411 3.221334 3.167336 3.374822 17 C 1.487755 2.780738 3.873428 2.333320 3.724437 18 O 2.357939 3.596935 3.842063 2.365567 4.492097 19 C 2.325723 3.655703 2.905553 1.491206 4.166918 20 O 2.503410 3.354007 4.971074 3.540860 4.458562 21 O 3.534546 4.691246 3.430289 2.506181 5.147243 22 H 2.234665 3.676369 2.376339 1.093283 3.395111 23 H 1.092239 2.472258 3.559182 2.230316 2.565774 6 7 8 9 10 6 H 0.000000 7 C 2.169857 0.000000 8 H 2.505890 1.099127 0.000000 9 H 4.310919 2.170418 2.516170 0.000000 10 H 2.518289 3.396665 4.307516 4.882436 0.000000 11 C 3.965648 2.481966 3.458736 2.212164 3.513431 12 H 4.367915 2.903193 3.740062 2.637486 4.145085 13 H 4.968394 3.405075 4.315487 2.476024 4.241972 14 C 3.479623 2.895621 3.992000 3.495192 2.203025 15 H 3.876653 3.558624 4.602054 4.271146 2.555873 16 H 4.302904 3.788774 4.881147 4.080496 2.509207 17 C 4.388078 4.185207 5.068531 4.582340 2.837299 18 O 5.342884 4.585221 5.472752 4.300202 3.917037 19 C 5.092537 3.839914 4.596472 3.099372 4.311977 20 O 4.969523 5.167279 6.068645 5.750622 2.997688 21 O 6.126529 4.598190 5.274439 3.279290 5.413728 22 H 4.071864 2.715996 3.003165 2.393555 4.477552 23 H 2.803666 3.138383 3.690323 4.305266 2.625951 11 12 13 14 15 11 C 0.000000 12 H 1.126679 0.000000 13 H 1.123126 1.804546 0.000000 14 C 1.522031 2.168206 2.183431 0.000000 15 H 2.171776 2.269273 2.843569 1.125178 0.000000 16 H 2.176095 2.956165 2.298990 1.124340 1.797749 17 C 3.693229 4.767706 3.714085 2.983490 3.941463 18 O 3.507534 4.586811 3.105261 3.240918 4.220208 19 C 2.950316 4.026971 2.507800 3.283760 4.356957 20 O 4.620323 5.618817 4.652287 3.614677 4.355975 21 O 3.386335 4.302793 2.604945 4.055647 5.029420 22 H 3.453143 4.380628 3.607423 3.979321 5.050832 23 H 4.100938 5.057052 4.594475 3.563801 4.491488 16 17 18 19 20 16 H 0.000000 17 C 2.402812 0.000000 18 O 2.485385 1.408820 0.000000 19 C 2.932681 2.279072 1.410956 0.000000 20 O 2.882333 1.220128 2.232774 3.405881 0.000000 21 O 3.683490 3.405302 2.233490 1.220456 4.435847 22 H 4.203799 3.333750 3.330644 2.244937 4.513824 23 H 3.695010 2.252868 3.351703 3.353997 2.931853 21 22 23 21 O 0.000000 22 H 2.936007 0.000000 23 H 4.545500 2.692641 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.349753 0.764014 -1.047158 2 6 0 -1.161006 1.402398 0.384870 3 6 0 -1.582437 -1.230470 -0.113388 4 6 0 0.238374 -0.637554 -1.129366 5 6 0 -2.175945 1.054986 -0.503746 6 1 0 -2.692271 1.825218 -1.094596 7 6 0 -2.378752 -0.298169 -0.776456 8 1 0 -3.040996 -0.604605 -1.598412 9 1 0 -1.580790 -2.286166 -0.427400 10 1 0 -0.840149 2.451243 0.492703 11 6 0 -1.172131 -0.954179 1.290878 12 1 0 -2.040965 -1.239071 1.949187 13 1 0 -0.312469 -1.612355 1.589537 14 6 0 -0.827590 0.508653 1.531694 15 1 0 -1.390082 0.880455 2.432466 16 1 0 0.263839 0.604710 1.784076 17 6 0 1.536196 1.065135 -0.201527 18 8 0 2.083631 -0.145601 0.266669 19 6 0 1.318722 -1.202484 -0.270647 20 8 0 2.114104 2.083460 0.141620 21 8 0 1.663253 -2.328470 0.050238 22 1 0 -0.124765 -1.205672 -1.989971 23 1 0 -0.000358 1.477143 -1.796728 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2258482 0.8769852 0.6727752 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.4857390138 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Y3 Computational\Diels_Alder\exo_new_tsberny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998853 0.036456 0.003135 -0.030898 Ang= 5.49 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.492328898336E-01 A.U. after 15 cycles NFock= 14 Conv=0.89D-08 -V/T= 0.9990 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 0.000002202 -0.001342288 0.000935247 2 6 0.000562386 0.000359898 0.001195793 3 6 0.000355611 0.000107964 0.000555398 4 6 -0.002369898 -0.000009299 0.000636039 5 6 0.001950776 -0.001147072 -0.000749264 6 1 -0.000169170 -0.000165957 -0.000229731 7 6 -0.001038661 0.002479638 -0.000552671 8 1 -0.000353418 0.000138769 -0.000147270 9 1 0.000309724 0.000421733 0.000543604 10 1 -0.000177589 -0.000157209 -0.000575491 11 6 0.000907376 -0.000279489 -0.000584377 12 1 -0.000247234 0.000103268 0.000739680 13 1 -0.000334759 -0.000547382 -0.000375412 14 6 -0.000427379 -0.001175554 -0.000064075 15 1 0.000204562 0.000450222 -0.000531824 16 1 0.000470215 -0.000180784 0.000533006 17 6 -0.000818428 0.000372947 -0.000687110 18 8 -0.000611549 0.001536539 -0.000097196 19 6 0.000547670 0.000564163 -0.000117407 20 8 0.001067734 -0.000423922 -0.000120664 21 8 -0.000331706 -0.000237674 -0.000287295 22 1 0.000155249 -0.000178839 -0.000323883 23 1 0.000346286 -0.000689673 0.000304903 ------------------------------------------------------------------- Cartesian Forces: Max 0.002479638 RMS 0.000738247 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002338342 RMS 0.000400956 Search for a saddle point. Step number 34 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 17 32 33 34 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07510 0.00186 0.00350 0.00956 0.01030 Eigenvalues --- 0.01195 0.01292 0.01667 0.01876 0.02247 Eigenvalues --- 0.02617 0.02849 0.03125 0.03335 0.03472 Eigenvalues --- 0.03601 0.03801 0.03883 0.03918 0.04146 Eigenvalues --- 0.04316 0.04509 0.04723 0.04990 0.06327 Eigenvalues --- 0.06506 0.06946 0.07436 0.08020 0.08470 Eigenvalues --- 0.09425 0.09808 0.09907 0.10319 0.11751 Eigenvalues --- 0.12396 0.13697 0.15168 0.18040 0.23445 Eigenvalues --- 0.27748 0.28557 0.30640 0.33849 0.34435 Eigenvalues --- 0.38502 0.39719 0.39879 0.40049 0.40108 Eigenvalues --- 0.40463 0.41025 0.41088 0.41195 0.42559 Eigenvalues --- 0.44762 0.46311 0.47311 0.58216 0.80497 Eigenvalues --- 0.83560 0.95708 0.96593 Eigenvectors required to have negative eigenvalues: R1 R8 R15 D17 D15 1 -0.57010 -0.55091 -0.17270 -0.14229 0.12937 D29 D53 D23 D30 D69 1 -0.12434 0.12106 0.12033 -0.11639 -0.11502 RFO step: Lambda0=2.493688481D-05 Lambda=-1.52930643D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07635216 RMS(Int)= 0.00203965 Iteration 2 RMS(Cart)= 0.00271785 RMS(Int)= 0.00054521 Iteration 3 RMS(Cart)= 0.00000219 RMS(Int)= 0.00054521 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00054521 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.11450 0.00083 0.00000 -0.01291 -0.01306 4.10144 R2 2.66147 0.00130 0.00000 0.00242 0.00197 2.66344 R3 2.81145 -0.00087 0.00000 -0.00311 -0.00314 2.80831 R4 2.06403 -0.00006 0.00000 0.00002 0.00002 2.06406 R5 2.63238 0.00095 0.00000 0.00181 0.00209 2.63447 R6 2.08269 0.00018 0.00000 0.00139 0.00139 2.08409 R7 2.81889 -0.00046 0.00000 -0.00405 -0.00415 2.81474 R8 4.09644 0.00106 0.00000 -0.00199 -0.00207 4.09437 R9 2.63409 0.00068 0.00000 -0.00302 -0.00283 2.63127 R10 2.08136 0.00021 0.00000 0.00084 0.00084 2.08220 R11 2.81350 0.00049 0.00000 0.00257 0.00257 2.81608 R12 2.81797 -0.00102 0.00000 -0.00964 -0.00966 2.80831 R13 2.06601 -0.00002 0.00000 -0.00058 -0.00058 2.06542 R14 2.07780 0.00021 0.00000 0.00017 0.00017 2.07797 R15 2.63651 0.00234 0.00000 0.00453 0.00503 2.64154 R16 2.07705 0.00029 0.00000 0.00082 0.00082 2.07787 R17 2.12912 0.00000 0.00000 -0.00085 -0.00085 2.12826 R18 2.12240 -0.00012 0.00000 0.00100 0.00100 2.12340 R19 2.87622 0.00017 0.00000 0.00116 0.00103 2.87725 R20 2.12628 0.00012 0.00000 0.00154 0.00154 2.12782 R21 2.12470 0.00029 0.00000 -0.00036 -0.00036 2.12434 R22 2.66228 0.00088 0.00000 0.00513 0.00519 2.66748 R23 2.30571 0.00072 0.00000 0.00159 0.00159 2.30730 R24 2.66632 -0.00077 0.00000 -0.00175 -0.00167 2.66465 R25 2.30633 -0.00019 0.00000 -0.00007 -0.00007 2.30626 A1 1.84970 0.00030 0.00000 0.02162 0.01927 1.86897 A2 1.69125 -0.00007 0.00000 0.01353 0.01457 1.70581 A3 1.60832 -0.00032 0.00000 -0.02811 -0.02725 1.58107 A4 1.87304 -0.00019 0.00000 -0.00328 -0.00320 1.86984 A5 2.19486 0.00026 0.00000 0.00778 0.00799 2.20285 A6 2.11011 -0.00001 0.00000 -0.00639 -0.00650 2.10361 A7 1.58366 0.00032 0.00000 0.02044 0.01995 1.60362 A8 1.71265 -0.00001 0.00000 -0.00951 -0.00868 1.70397 A9 1.74659 -0.00032 0.00000 -0.00222 -0.00281 1.74378 A10 2.10817 -0.00023 0.00000 -0.00340 -0.00319 2.10498 A11 2.09886 0.00027 0.00000 -0.00067 -0.00085 2.09801 A12 2.01517 -0.00005 0.00000 0.00058 0.00059 2.01576 A13 1.64483 0.00048 0.00000 -0.01010 -0.01070 1.63413 A14 1.69843 -0.00005 0.00000 0.00120 0.00203 1.70046 A15 1.73130 -0.00035 0.00000 0.00742 0.00697 1.73827 A16 2.10171 -0.00017 0.00000 0.00283 0.00302 2.10473 A17 2.07372 -0.00003 0.00000 0.00897 0.00890 2.08262 A18 2.03350 0.00016 0.00000 -0.01095 -0.01096 2.02254 A19 1.88732 -0.00037 0.00000 -0.00609 -0.00864 1.87868 A20 1.86095 0.00024 0.00000 0.00755 0.00745 1.86840 A21 2.20104 0.00009 0.00000 -0.00450 -0.00462 2.19642 A22 1.80804 -0.00031 0.00000 -0.05398 -0.05300 1.75503 A23 1.51858 0.00042 0.00000 0.03697 0.03816 1.55673 A24 2.09102 -0.00024 0.00000 0.00571 0.00593 2.09695 A25 2.10625 0.00012 0.00000 0.00083 0.00106 2.10731 A26 2.06291 -0.00025 0.00000 -0.00138 -0.00182 2.06109 A27 2.10147 0.00011 0.00000 0.00052 0.00068 2.10215 A28 2.06312 -0.00047 0.00000 -0.00224 -0.00279 2.06032 A29 2.11002 0.00002 0.00000 -0.00176 -0.00153 2.10849 A30 2.09920 0.00043 0.00000 0.00196 0.00211 2.10131 A31 1.86676 -0.00004 0.00000 0.00257 0.00283 1.86959 A32 1.93157 -0.00015 0.00000 -0.00617 -0.00582 1.92575 A33 1.97140 0.00043 0.00000 0.00924 0.00817 1.97957 A34 1.86157 0.00004 0.00000 -0.00358 -0.00373 1.85784 A35 1.90196 -0.00004 0.00000 0.00383 0.00431 1.90627 A36 1.92611 -0.00027 0.00000 -0.00613 -0.00602 1.92009 A37 1.98625 0.00006 0.00000 -0.00520 -0.00631 1.97995 A38 1.88153 -0.00010 0.00000 -0.00725 -0.00703 1.87450 A39 1.91597 0.00009 0.00000 0.00721 0.00759 1.92356 A40 1.90825 -0.00008 0.00000 -0.00538 -0.00486 1.90339 A41 1.91492 0.00000 0.00000 0.00624 0.00629 1.92121 A42 1.85183 0.00003 0.00000 0.00476 0.00463 1.85646 A43 1.90163 -0.00041 0.00000 -0.00199 -0.00221 1.89943 A44 2.35533 -0.00031 0.00000 -0.00261 -0.00258 2.35275 A45 2.02611 0.00072 0.00000 0.00487 0.00489 2.03100 A46 1.88233 0.00051 0.00000 0.00328 0.00323 1.88557 A47 1.90528 -0.00015 0.00000 -0.00398 -0.00411 1.90117 A48 2.35384 0.00003 0.00000 0.00239 0.00242 2.35626 A49 2.02407 0.00013 0.00000 0.00160 0.00165 2.02571 D1 -1.20194 0.00007 0.00000 0.09323 0.09369 -1.10825 D2 2.96483 0.00025 0.00000 0.09407 0.09438 3.05921 D3 0.90879 0.00038 0.00000 0.09666 0.09682 1.00561 D4 -3.12662 0.00023 0.00000 0.08692 0.08703 -3.03959 D5 1.04014 0.00041 0.00000 0.08776 0.08772 1.12786 D6 -1.01590 0.00054 0.00000 0.09035 0.09017 -0.92573 D7 1.03633 0.00030 0.00000 0.09643 0.09657 1.13290 D8 -1.08009 0.00048 0.00000 0.09727 0.09726 -0.98283 D9 -3.13613 0.00061 0.00000 0.09986 0.09970 -3.03642 D10 0.19341 -0.00030 0.00000 -0.11033 -0.11057 0.08284 D11 -1.74125 0.00010 0.00000 -0.04948 -0.04993 -1.79119 D12 1.93599 0.00000 0.00000 -0.06845 -0.06923 1.86677 D13 1.98623 -0.00033 0.00000 -0.08821 -0.08806 1.89817 D14 0.05157 0.00007 0.00000 -0.02736 -0.02743 0.02415 D15 -2.55436 -0.00003 0.00000 -0.04634 -0.04672 -2.60108 D16 -1.63450 -0.00025 0.00000 -0.09460 -0.09414 -1.72865 D17 2.71402 0.00016 0.00000 -0.03375 -0.03351 2.68051 D18 0.10808 0.00006 0.00000 -0.05272 -0.05280 0.05528 D19 1.85580 0.00025 0.00000 0.05028 0.04846 1.90426 D20 -1.30298 0.00058 0.00000 0.07184 0.07038 -1.23260 D21 -0.04941 0.00000 0.00000 0.02281 0.02304 -0.02637 D22 3.07500 0.00033 0.00000 0.04437 0.04496 3.11996 D23 -2.73984 -0.00017 0.00000 0.02420 0.02399 -2.71585 D24 0.38457 0.00015 0.00000 0.04576 0.04591 0.43048 D25 -1.77125 -0.00005 0.00000 0.00050 -0.00017 -1.77141 D26 1.20145 -0.00013 0.00000 0.00036 -0.00069 1.20076 D27 -0.02734 0.00010 0.00000 0.00138 0.00138 -0.02595 D28 2.94536 0.00002 0.00000 0.00124 0.00086 2.94622 D29 2.72958 0.00009 0.00000 -0.00907 -0.00877 2.72081 D30 -0.58092 0.00000 0.00000 -0.00921 -0.00929 -0.59020 D31 -1.23202 -0.00007 0.00000 0.04211 0.04315 -1.18887 D32 2.93149 0.00006 0.00000 0.05749 0.05821 2.98969 D33 0.92170 0.00004 0.00000 0.05205 0.05263 0.97433 D34 0.45780 0.00019 0.00000 0.06480 0.06486 0.52266 D35 -1.66188 0.00032 0.00000 0.08017 0.07992 -1.58196 D36 2.61152 0.00029 0.00000 0.07473 0.07435 2.68586 D37 -3.04890 0.00013 0.00000 0.05405 0.05442 -2.99448 D38 1.11460 0.00026 0.00000 0.06943 0.06948 1.18409 D39 -0.89518 0.00024 0.00000 0.06398 0.06391 -0.83127 D40 0.86368 0.00064 0.00000 0.10142 0.10092 0.96460 D41 2.83394 0.00062 0.00000 0.08278 0.08289 2.91683 D42 -1.35547 0.00045 0.00000 0.09361 0.09311 -1.26236 D43 2.98296 0.00055 0.00000 0.10252 0.10226 3.08521 D44 -1.32997 0.00053 0.00000 0.08389 0.08422 -1.24574 D45 0.76380 0.00036 0.00000 0.09472 0.09445 0.85825 D46 -1.23258 0.00062 0.00000 0.09318 0.09302 -1.13956 D47 0.73768 0.00060 0.00000 0.07454 0.07499 0.81267 D48 2.83145 0.00044 0.00000 0.08537 0.08521 2.91666 D49 -1.18497 -0.00001 0.00000 -0.00652 -0.00549 -1.19045 D50 1.79933 -0.00008 0.00000 -0.02111 -0.02046 1.77887 D51 -2.94851 -0.00021 0.00000 -0.00228 -0.00187 -2.95038 D52 0.03579 -0.00028 0.00000 -0.01687 -0.01684 0.01894 D53 0.61144 -0.00015 0.00000 -0.00198 -0.00189 0.60955 D54 -2.68744 -0.00022 0.00000 -0.01657 -0.01687 -2.70431 D55 -3.12676 0.00047 0.00000 0.06347 0.06278 -3.06397 D56 -1.10549 0.00042 0.00000 0.05746 0.05692 -1.04857 D57 1.06402 0.00028 0.00000 0.05152 0.05056 1.11458 D58 1.41015 0.00012 0.00000 0.06859 0.06886 1.47901 D59 -2.85176 0.00007 0.00000 0.06258 0.06300 -2.78876 D60 -0.68226 -0.00007 0.00000 0.05664 0.05664 -0.62561 D61 -1.32917 0.00026 0.00000 0.06584 0.06579 -1.26337 D62 0.69210 0.00021 0.00000 0.05983 0.05993 0.75203 D63 2.86161 0.00007 0.00000 0.05390 0.05358 2.91519 D64 -0.03786 -0.00008 0.00000 0.02385 0.02355 -0.01431 D65 3.10268 0.00003 0.00000 0.03523 0.03468 3.13737 D66 -2.02716 0.00037 0.00000 0.05110 0.05271 -1.97445 D67 1.11338 0.00048 0.00000 0.06248 0.06384 1.17722 D68 2.60853 0.00012 0.00000 0.03757 0.03760 2.64613 D69 -0.53412 0.00023 0.00000 0.04896 0.04873 -0.48539 D70 0.03417 -0.00013 0.00000 -0.02424 -0.02426 0.00991 D71 -2.95114 -0.00002 0.00000 -0.00940 -0.00901 -2.96015 D72 3.00734 -0.00022 0.00000 -0.02434 -0.02474 2.98260 D73 0.02203 -0.00011 0.00000 -0.00951 -0.00949 0.01254 D74 0.15074 -0.00006 0.00000 -0.08309 -0.08306 0.06768 D75 2.25549 -0.00020 0.00000 -0.09974 -0.09960 2.15589 D76 -2.00355 -0.00021 0.00000 -0.09356 -0.09326 -2.09681 D77 -1.92133 -0.00025 0.00000 -0.09465 -0.09475 -2.01608 D78 0.18342 -0.00039 0.00000 -0.11130 -0.11129 0.07213 D79 2.20756 -0.00041 0.00000 -0.10512 -0.10495 2.10261 D80 2.32323 -0.00013 0.00000 -0.08907 -0.08932 2.23391 D81 -1.85520 -0.00027 0.00000 -0.10571 -0.10586 -1.96106 D82 0.16894 -0.00029 0.00000 -0.09953 -0.09952 0.06942 D83 0.02526 -0.00003 0.00000 -0.00739 -0.00794 0.01733 D84 -3.10279 -0.00027 0.00000 -0.02431 -0.02523 -3.12801 D85 0.00696 0.00008 0.00000 -0.00978 -0.00924 -0.00228 D86 -3.13380 -0.00001 0.00000 -0.01875 -0.01800 3.13138 Item Value Threshold Converged? Maximum Force 0.002338 0.000450 NO RMS Force 0.000401 0.000300 NO Maximum Displacement 0.312684 0.001800 NO RMS Displacement 0.076327 0.001200 NO Predicted change in Energy=-1.049351D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.216199 -1.006402 -0.391913 2 6 0 0.897881 -0.516267 -0.423708 3 6 0 -0.454157 1.763161 0.137693 4 6 0 -1.906582 0.162505 -0.013076 5 6 0 0.714923 0.408842 -1.450459 6 1 0 0.970637 0.153712 -2.489051 7 6 0 0.011836 1.582020 -1.161858 8 1 0 -0.302816 2.255634 -1.971964 9 1 0 -1.160994 2.575339 0.371851 10 1 0 1.279505 -1.527947 -0.640844 11 6 0 0.356281 1.256332 1.280945 12 1 0 1.117498 2.049619 1.525143 13 1 0 -0.287145 1.140765 2.194865 14 6 0 1.074598 -0.052106 0.980545 15 1 0 2.178636 0.086630 1.152924 16 1 0 0.739692 -0.849816 1.698328 17 6 0 -1.195340 -1.905425 0.791215 18 8 0 -1.837418 -1.256510 1.867863 19 6 0 -2.284118 0.002029 1.415277 20 8 0 -0.759191 -3.023781 1.014411 21 8 0 -2.875088 0.687497 2.234002 22 1 0 -2.509105 0.792165 -0.672688 23 1 0 -1.147771 -1.416762 -1.401832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.170387 0.000000 3 C 2.920903 2.709054 0.000000 4 C 1.409429 2.914509 2.166649 0.000000 5 C 2.617760 1.394101 2.392312 2.999840 0.000000 6 H 3.244396 2.172511 3.394135 3.795908 1.099616 7 C 2.966617 2.394316 1.392406 2.648594 1.397845 8 H 3.737875 3.394437 2.171655 3.284889 2.172188 9 H 3.662684 3.798672 1.101854 2.554571 3.396114 10 H 2.561740 1.102851 3.800407 3.660993 2.173793 11 C 3.223525 2.518190 1.490204 2.826923 2.882261 12 H 4.296570 3.229555 2.115934 3.882316 3.421757 13 H 3.487819 3.317675 2.155742 2.907674 3.850745 14 C 2.835855 1.489497 2.518469 3.149726 2.500323 15 H 3.886662 2.118864 3.282232 4.249037 3.003977 16 H 2.866903 2.153907 3.269328 3.310054 3.391119 17 C 1.486091 2.790586 3.799338 2.330039 3.745669 18 O 2.356916 3.644327 3.745039 2.357185 4.505452 19 C 2.328802 3.711552 2.842985 1.486095 4.167995 20 O 2.501284 3.331922 4.876115 3.539019 4.475656 21 O 3.537885 4.769462 3.378235 2.502594 5.151803 22 H 2.232776 3.658079 2.412957 1.092975 3.338596 23 H 1.092252 2.439735 3.600437 2.235737 2.608605 6 7 8 9 10 6 H 0.000000 7 C 2.172741 0.000000 8 H 2.511401 1.099560 0.000000 9 H 4.311948 2.171285 2.516377 0.000000 10 H 2.517786 3.398578 4.311740 4.880424 0.000000 11 C 3.975685 2.488373 3.466183 2.206434 3.506825 12 H 4.441823 2.942977 3.780144 2.607296 4.185298 13 H 4.949278 3.398777 4.313426 2.478909 4.197339 14 C 3.477250 2.896502 3.992523 3.503120 2.202043 15 H 3.837674 3.505628 4.541707 4.237556 2.575441 16 H 4.312139 3.824168 4.919520 4.135678 2.494591 17 C 4.437527 4.175409 5.074068 4.500476 2.884118 18 O 5.371834 4.544910 5.425351 4.168773 4.010299 19 C 5.085294 3.795972 4.525229 2.995341 4.389518 20 O 5.036171 5.152091 6.082675 5.650175 3.022196 21 O 6.114062 4.546028 5.173566 3.157478 5.516663 22 H 3.976858 2.686690 2.949165 2.467422 4.442691 23 H 2.852382 3.224123 3.811232 4.368408 2.546200 11 12 13 14 15 11 C 0.000000 12 H 1.126228 0.000000 13 H 1.123656 1.802101 0.000000 14 C 1.522574 2.171561 2.179876 0.000000 15 H 2.169233 2.262275 2.876963 1.125993 0.000000 16 H 2.181071 2.929071 2.294200 1.124151 1.801376 17 C 3.555850 4.640070 3.474812 2.936538 3.934822 18 O 3.386911 4.447413 2.873534 3.273799 4.294630 19 C 2.926265 3.971862 2.427421 3.387166 4.471259 20 O 4.431105 5.433434 4.354278 3.492103 4.280732 21 O 3.416670 4.277687 2.627628 4.209297 5.202873 22 H 3.498938 4.423110 3.644377 4.035951 5.079917 23 H 4.074910 5.070939 4.496425 3.532269 4.455552 16 17 18 19 20 16 H 0.000000 17 C 2.383592 0.000000 18 O 2.614505 1.411569 0.000000 19 C 3.154232 2.283259 1.410070 0.000000 20 O 2.727731 1.220968 2.239241 3.411983 0.000000 21 O 3.964455 3.409755 2.233826 1.220418 4.442747 22 H 4.344249 3.338560 3.332062 2.243776 4.524373 23 H 3.673545 2.247333 3.345474 3.352664 2.927753 21 22 23 21 O 0.000000 22 H 2.931509 0.000000 23 H 4.542115 2.695226 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.310160 0.726695 -1.089304 2 6 0 -1.278875 1.380730 0.236510 3 6 0 -1.448877 -1.315552 0.036168 4 6 0 0.270987 -0.681873 -1.119206 5 6 0 -2.258391 0.844454 -0.598039 6 1 0 -2.837510 1.491271 -1.272876 7 6 0 -2.341666 -0.546734 -0.705885 8 1 0 -2.978289 -1.008054 -1.474603 9 1 0 -1.353262 -2.397715 -0.147848 10 1 0 -1.052441 2.459876 0.215270 11 6 0 -1.028015 -0.845580 1.386246 12 1 0 -1.812850 -1.190156 2.116787 13 1 0 -0.068384 -1.344012 1.691660 14 6 0 -0.883166 0.667024 1.482560 15 1 0 -1.542481 1.047377 2.312316 16 1 0 0.170630 0.936476 1.766506 17 6 0 1.459420 1.114584 -0.230694 18 8 0 2.070228 -0.055785 0.268982 19 6 0 1.375614 -1.167042 -0.251515 20 8 0 1.954697 2.175258 0.116343 21 8 0 1.793048 -2.264411 0.081577 22 1 0 -0.082240 -1.294801 -1.952359 23 1 0 -0.050095 1.399008 -1.871113 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2195214 0.8866110 0.6783890 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.9841987540 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Y3 Computational\Diels_Alder\exo_new_tsberny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998973 0.033377 -0.002271 -0.030550 Ang= 5.19 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.501615599880E-01 A.U. after 15 cycles NFock= 14 Conv=0.65D-08 -V/T= 0.9989 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 0.000199828 -0.000690122 -0.000260413 2 6 0.000193751 -0.000902677 -0.000648951 3 6 -0.000015764 0.000397785 0.002494465 4 6 -0.000179653 0.001568783 -0.002555272 5 6 0.000272899 0.000980441 0.000381482 6 1 -0.000082392 0.000061655 0.000093780 7 6 0.000348181 -0.001168890 -0.002479330 8 1 0.000208935 -0.000037118 -0.000040384 9 1 -0.000080189 0.000240001 0.000028636 10 1 -0.000071542 0.000209950 -0.000432299 11 6 -0.000127297 -0.000367641 0.000151855 12 1 0.000015109 -0.000130024 0.000241706 13 1 0.000009229 0.000033816 0.000053689 14 6 0.000315390 0.001387193 -0.000362733 15 1 0.000030884 -0.000124645 0.000065409 16 1 0.000464626 0.000220945 0.000218866 17 6 -0.000387213 0.000042135 0.001832765 18 8 0.000774540 -0.001553040 0.000253976 19 6 -0.000867461 -0.001930096 0.000702547 20 8 -0.000972061 0.001262884 0.000365352 21 8 -0.000074111 0.000179433 0.000262908 22 1 0.000414279 0.000295381 -0.000226250 23 1 -0.000389970 0.000023849 -0.000141804 ------------------------------------------------------------------- Cartesian Forces: Max 0.002555272 RMS 0.000798623 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002187201 RMS 0.000452463 Search for a saddle point. Step number 35 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 18 19 25 26 27 34 35 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07554 0.00207 0.00423 0.00943 0.01036 Eigenvalues --- 0.01200 0.01303 0.01665 0.01866 0.02230 Eigenvalues --- 0.02617 0.02855 0.03130 0.03341 0.03465 Eigenvalues --- 0.03623 0.03801 0.03878 0.03914 0.04154 Eigenvalues --- 0.04336 0.04511 0.04727 0.04993 0.06364 Eigenvalues --- 0.06550 0.06916 0.07448 0.08022 0.08443 Eigenvalues --- 0.09423 0.09800 0.09949 0.10313 0.11743 Eigenvalues --- 0.12370 0.13680 0.15176 0.18006 0.23483 Eigenvalues --- 0.27796 0.28565 0.30618 0.33859 0.34443 Eigenvalues --- 0.38541 0.39725 0.39882 0.40049 0.40114 Eigenvalues --- 0.40467 0.41030 0.41094 0.41195 0.42599 Eigenvalues --- 0.44753 0.46319 0.47299 0.58258 0.80629 Eigenvalues --- 0.83989 0.95710 0.96617 Eigenvectors required to have negative eigenvalues: R1 R8 R15 D17 D15 1 0.57527 0.55324 0.17144 0.14873 -0.13057 D29 D23 D30 D34 D53 1 0.12661 -0.12131 0.12070 -0.11773 -0.11400 RFO step: Lambda0=4.158039121D-10 Lambda=-5.04753618D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04535323 RMS(Int)= 0.00070298 Iteration 2 RMS(Cart)= 0.00094309 RMS(Int)= 0.00023997 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00023997 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.10144 0.00110 0.00000 0.01383 0.01380 4.11524 R2 2.66344 0.00037 0.00000 0.00194 0.00171 2.66515 R3 2.80831 0.00159 0.00000 0.00616 0.00617 2.81448 R4 2.06406 0.00010 0.00000 0.00005 0.00005 2.06411 R5 2.63447 0.00008 0.00000 -0.00105 -0.00099 2.63348 R6 2.08409 -0.00013 0.00000 -0.00102 -0.00102 2.08306 R7 2.81474 0.00069 0.00000 0.00099 0.00100 2.81574 R8 4.09437 0.00058 0.00000 0.00229 0.00223 4.09661 R9 2.63127 0.00219 0.00000 0.00319 0.00324 2.63451 R10 2.08220 0.00023 0.00000 0.00086 0.00086 2.08306 R11 2.81608 0.00005 0.00000 -0.00319 -0.00318 2.81289 R12 2.80831 0.00203 0.00000 0.01025 0.01019 2.81850 R13 2.06542 0.00008 0.00000 -0.00122 -0.00122 2.06421 R14 2.07797 -0.00012 0.00000 0.00003 0.00003 2.07800 R15 2.64154 -0.00079 0.00000 -0.00119 -0.00108 2.64047 R16 2.07787 -0.00005 0.00000 -0.00001 -0.00001 2.07785 R17 2.12826 -0.00003 0.00000 0.00019 0.00019 2.12845 R18 2.12340 0.00003 0.00000 0.00068 0.00068 2.12408 R19 2.87725 -0.00031 0.00000 -0.00123 -0.00121 2.87604 R20 2.12782 0.00002 0.00000 0.00072 0.00072 2.12854 R21 2.12434 -0.00016 0.00000 0.00005 0.00005 2.12439 R22 2.66748 -0.00146 0.00000 -0.00872 -0.00863 2.65885 R23 2.30730 -0.00144 0.00000 -0.00163 -0.00163 2.30566 R24 2.66465 0.00014 0.00000 -0.00317 -0.00312 2.66153 R25 2.30626 0.00031 0.00000 -0.00025 -0.00025 2.30601 A1 1.86897 -0.00020 0.00000 0.00561 0.00446 1.87343 A2 1.70581 0.00093 0.00000 0.02565 0.02619 1.73201 A3 1.58107 -0.00031 0.00000 -0.02152 -0.02117 1.55991 A4 1.86984 -0.00046 0.00000 -0.00226 -0.00237 1.86747 A5 2.20285 0.00004 0.00000 -0.00463 -0.00451 2.19833 A6 2.10361 0.00029 0.00000 0.00448 0.00451 2.10812 A7 1.60362 -0.00008 0.00000 0.01242 0.01220 1.61581 A8 1.70397 -0.00003 0.00000 -0.00049 -0.00009 1.70388 A9 1.74378 0.00033 0.00000 -0.00791 -0.00818 1.73561 A10 2.10498 -0.00007 0.00000 -0.00054 -0.00054 2.10444 A11 2.09801 -0.00026 0.00000 -0.00838 -0.00835 2.08966 A12 2.01576 0.00025 0.00000 0.00710 0.00711 2.02287 A13 1.63413 -0.00054 0.00000 -0.01208 -0.01228 1.62185 A14 1.70046 -0.00007 0.00000 0.00137 0.00173 1.70219 A15 1.73827 0.00070 0.00000 0.00765 0.00735 1.74562 A16 2.10473 0.00009 0.00000 -0.00347 -0.00345 2.10127 A17 2.08262 -0.00014 0.00000 0.00314 0.00314 2.08576 A18 2.02254 0.00002 0.00000 0.00167 0.00168 2.02422 A19 1.87868 0.00012 0.00000 -0.00058 -0.00167 1.87701 A20 1.86840 -0.00082 0.00000 -0.00552 -0.00551 1.86289 A21 2.19642 0.00034 0.00000 0.00464 0.00472 2.20114 A22 1.75503 0.00072 0.00000 -0.01318 -0.01279 1.74224 A23 1.55673 -0.00031 0.00000 0.00561 0.00604 1.56277 A24 2.09695 0.00029 0.00000 0.00469 0.00466 2.10162 A25 2.10731 -0.00005 0.00000 -0.00072 -0.00064 2.10667 A26 2.06109 0.00020 0.00000 0.00193 0.00178 2.06287 A27 2.10215 -0.00016 0.00000 -0.00156 -0.00151 2.10064 A28 2.06032 -0.00014 0.00000 0.00156 0.00141 2.06173 A29 2.10849 0.00024 0.00000 0.00091 0.00099 2.10948 A30 2.10131 -0.00007 0.00000 -0.00232 -0.00226 2.09905 A31 1.86959 0.00012 0.00000 0.00176 0.00183 1.87142 A32 1.92575 0.00016 0.00000 0.00019 0.00035 1.92610 A33 1.97957 -0.00023 0.00000 0.00181 0.00143 1.98100 A34 1.85784 -0.00010 0.00000 -0.00343 -0.00349 1.85436 A35 1.90627 -0.00005 0.00000 0.00024 0.00052 1.90679 A36 1.92009 0.00010 0.00000 -0.00084 -0.00090 1.91919 A37 1.97995 0.00040 0.00000 0.00363 0.00326 1.98321 A38 1.87450 -0.00010 0.00000 -0.00250 -0.00237 1.87213 A39 1.92356 0.00004 0.00000 0.00154 0.00163 1.92519 A40 1.90339 0.00011 0.00000 0.00248 0.00271 1.90610 A41 1.92121 -0.00036 0.00000 -0.00194 -0.00196 1.91925 A42 1.85646 -0.00011 0.00000 -0.00367 -0.00373 1.85273 A43 1.89943 0.00114 0.00000 0.00668 0.00659 1.90601 A44 2.35275 0.00028 0.00000 0.00017 0.00020 2.35295 A45 2.03100 -0.00143 0.00000 -0.00682 -0.00678 2.02422 A46 1.88557 -0.00060 0.00000 -0.00358 -0.00363 1.88193 A47 1.90117 0.00074 0.00000 0.00533 0.00513 1.90630 A48 2.35626 -0.00032 0.00000 -0.00471 -0.00462 2.35165 A49 2.02571 -0.00042 0.00000 -0.00058 -0.00048 2.02523 D1 -1.10825 0.00011 0.00000 0.06641 0.06647 -1.04178 D2 3.05921 0.00020 0.00000 0.06482 0.06483 3.12403 D3 1.00561 -0.00013 0.00000 0.05946 0.05942 1.06503 D4 -3.03959 0.00030 0.00000 0.05764 0.05762 -2.98197 D5 1.12786 0.00039 0.00000 0.05605 0.05598 1.18384 D6 -0.92573 0.00006 0.00000 0.05070 0.05056 -0.87517 D7 1.13290 -0.00003 0.00000 0.05425 0.05438 1.18728 D8 -0.98283 0.00007 0.00000 0.05266 0.05274 -0.93009 D9 -3.03642 -0.00026 0.00000 0.04730 0.04733 -2.98910 D10 0.08284 -0.00052 0.00000 -0.07511 -0.07514 0.00770 D11 -1.79119 -0.00103 0.00000 -0.05760 -0.05769 -1.84888 D12 1.86677 -0.00067 0.00000 -0.06592 -0.06618 1.80058 D13 1.89817 0.00026 0.00000 -0.04511 -0.04495 1.85322 D14 0.02415 -0.00025 0.00000 -0.02759 -0.02750 -0.00336 D15 -2.60108 0.00011 0.00000 -0.03592 -0.03600 -2.63708 D16 -1.72865 0.00005 0.00000 -0.04874 -0.04846 -1.77710 D17 2.68051 -0.00046 0.00000 -0.03123 -0.03101 2.64950 D18 0.05528 -0.00010 0.00000 -0.03955 -0.03950 0.01578 D19 1.90426 0.00013 0.00000 0.03376 0.03306 1.93732 D20 -1.23260 -0.00014 0.00000 0.02612 0.02546 -1.20713 D21 -0.02637 0.00011 0.00000 0.01854 0.01877 -0.00760 D22 3.11996 -0.00016 0.00000 0.01090 0.01117 3.13113 D23 -2.71585 0.00037 0.00000 0.02481 0.02493 -2.69092 D24 0.43048 0.00011 0.00000 0.01718 0.01733 0.44781 D25 -1.77141 0.00015 0.00000 -0.00300 -0.00334 -1.77475 D26 1.20076 0.00010 0.00000 -0.00540 -0.00591 1.19485 D27 -0.02595 0.00006 0.00000 0.00388 0.00389 -0.02207 D28 2.94622 0.00001 0.00000 0.00149 0.00132 2.94754 D29 2.72081 -0.00015 0.00000 0.00011 0.00029 2.72110 D30 -0.59020 -0.00020 0.00000 -0.00229 -0.00228 -0.59248 D31 -1.18887 0.00037 0.00000 0.02527 0.02571 -1.16316 D32 2.98969 0.00005 0.00000 0.02163 0.02192 3.01161 D33 0.97433 0.00022 0.00000 0.02657 0.02681 1.00114 D34 0.52266 0.00041 0.00000 0.03298 0.03303 0.55569 D35 -1.58196 0.00010 0.00000 0.02934 0.02923 -1.55273 D36 2.68586 0.00026 0.00000 0.03429 0.03412 2.71999 D37 -2.99448 0.00015 0.00000 0.02795 0.02814 -2.96634 D38 1.18409 -0.00016 0.00000 0.02431 0.02434 1.20843 D39 -0.83127 0.00000 0.00000 0.02926 0.02923 -0.80204 D40 0.96460 0.00031 0.00000 0.06400 0.06395 1.02855 D41 2.91683 -0.00026 0.00000 0.05224 0.05211 2.96894 D42 -1.26236 0.00004 0.00000 0.05697 0.05689 -1.20547 D43 3.08521 0.00029 0.00000 0.05836 0.05837 -3.13960 D44 -1.24574 -0.00028 0.00000 0.04660 0.04653 -1.19921 D45 0.85825 0.00002 0.00000 0.05132 0.05131 0.90956 D46 -1.13956 0.00046 0.00000 0.06227 0.06235 -1.07721 D47 0.81267 -0.00011 0.00000 0.05051 0.05052 0.86319 D48 2.91666 0.00019 0.00000 0.05524 0.05530 2.97196 D49 -1.19045 -0.00039 0.00000 -0.00706 -0.00658 -1.19703 D50 1.77887 -0.00025 0.00000 -0.00628 -0.00595 1.77293 D51 -2.95038 0.00000 0.00000 -0.00064 -0.00053 -2.95091 D52 0.01894 0.00014 0.00000 0.00014 0.00010 0.01904 D53 0.60955 0.00008 0.00000 -0.00469 -0.00470 0.60485 D54 -2.70431 0.00022 0.00000 -0.00391 -0.00406 -2.70837 D55 -3.06397 -0.00021 0.00000 0.02946 0.02913 -3.03485 D56 -1.04857 -0.00018 0.00000 0.02647 0.02619 -1.02237 D57 1.11458 -0.00010 0.00000 0.02684 0.02633 1.14092 D58 1.47901 0.00003 0.00000 0.03827 0.03834 1.51735 D59 -2.78876 0.00006 0.00000 0.03528 0.03541 -2.75336 D60 -0.62561 0.00015 0.00000 0.03565 0.03555 -0.59007 D61 -1.26337 0.00009 0.00000 0.03563 0.03558 -1.22779 D62 0.75203 0.00012 0.00000 0.03264 0.03265 0.78468 D63 2.91519 0.00021 0.00000 0.03301 0.03279 2.94797 D64 -0.01431 0.00025 0.00000 0.02766 0.02759 0.01328 D65 3.13737 0.00009 0.00000 0.02175 0.02149 -3.12433 D66 -1.97445 0.00010 0.00000 0.03548 0.03628 -1.93817 D67 1.17722 -0.00006 0.00000 0.02957 0.03018 1.20740 D68 2.64613 -0.00003 0.00000 0.03564 0.03576 2.68189 D69 -0.48539 -0.00020 0.00000 0.02973 0.02966 -0.45572 D70 0.00991 0.00012 0.00000 -0.01011 -0.01010 -0.00019 D71 -2.96015 -0.00005 0.00000 -0.01122 -0.01106 -2.97121 D72 2.98260 0.00009 0.00000 -0.01242 -0.01257 2.97003 D73 0.01254 -0.00008 0.00000 -0.01352 -0.01353 -0.00099 D74 0.06768 -0.00021 0.00000 -0.04628 -0.04635 0.02133 D75 2.15589 0.00001 0.00000 -0.04538 -0.04534 2.11055 D76 -2.09681 -0.00027 0.00000 -0.04948 -0.04938 -2.14619 D77 -2.01608 -0.00018 0.00000 -0.04984 -0.04995 -2.06604 D78 0.07213 0.00003 0.00000 -0.04894 -0.04895 0.02318 D79 2.10261 -0.00025 0.00000 -0.05304 -0.05298 2.04963 D80 2.23391 -0.00009 0.00000 -0.04536 -0.04553 2.18837 D81 -1.96106 0.00013 0.00000 -0.04446 -0.04453 -2.00559 D82 0.06942 -0.00015 0.00000 -0.04855 -0.04857 0.02085 D83 0.01733 0.00004 0.00000 -0.00117 -0.00142 0.01591 D84 -3.12801 0.00026 0.00000 0.00489 0.00459 -3.12342 D85 -0.00228 -0.00018 0.00000 -0.01592 -0.01575 -0.01803 D86 3.13138 -0.00005 0.00000 -0.01130 -0.01096 3.12042 Item Value Threshold Converged? Maximum Force 0.002187 0.000450 NO RMS Force 0.000452 0.000300 NO Maximum Displacement 0.207442 0.001800 NO RMS Displacement 0.045351 0.001200 NO Predicted change in Energy=-2.831316D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.208058 -1.019616 -0.368083 2 6 0 0.908607 -0.515116 -0.454925 3 6 0 -0.449593 1.750855 0.162071 4 6 0 -1.908092 0.159691 -0.039093 5 6 0 0.707409 0.426267 -1.462582 6 1 0 0.944208 0.187406 -2.509511 7 6 0 0.008052 1.593594 -1.145372 8 1 0 -0.309918 2.282681 -1.941028 9 1 0 -1.153553 2.561175 0.412879 10 1 0 1.289050 -1.521341 -0.695468 11 6 0 0.360617 1.218161 1.291445 12 1 0 1.101449 2.017249 1.576465 13 1 0 -0.287957 1.054035 2.194674 14 6 0 1.109749 -0.061927 0.950185 15 1 0 2.214425 0.105972 1.092398 16 1 0 0.822423 -0.877845 1.668164 17 6 0 -1.200003 -1.875538 0.850737 18 8 0 -1.876278 -1.208903 1.888960 19 6 0 -2.334016 0.023544 1.383787 20 8 0 -0.755312 -2.978322 1.124185 21 8 0 -2.966881 0.719311 2.161274 22 1 0 -2.479838 0.783082 -0.730237 23 1 0 -1.130928 -1.463181 -1.363257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.177689 0.000000 3 C 2.920932 2.712935 0.000000 4 C 1.410335 2.926102 2.167831 0.000000 5 C 2.637711 1.393577 2.394302 2.989687 0.000000 6 H 3.267242 2.171665 3.394761 3.773506 1.099631 7 C 2.985292 2.394655 1.394122 2.636577 1.397274 8 H 3.766428 3.394256 2.173792 3.267814 2.170285 9 H 3.665369 3.803834 1.102308 2.557486 3.396817 10 H 2.567968 1.102310 3.803356 3.671296 2.172544 11 C 3.197252 2.520784 1.488519 2.835090 2.886525 12 H 4.282247 3.252170 2.115942 3.888174 3.452869 13 H 3.422621 3.303691 2.154800 2.900760 3.841922 14 C 2.833236 1.490025 2.517707 3.183576 2.494325 15 H 3.887588 2.117811 3.266212 4.275314 2.983557 16 H 2.879107 2.155576 3.285788 3.383330 3.393451 17 C 1.489358 2.828734 3.766710 2.331382 3.779943 18 O 2.361480 3.705498 3.711838 2.364625 4.536745 19 C 2.329165 3.766380 2.833239 1.491488 4.185005 20 O 2.503672 3.365947 4.835726 3.539667 4.519087 21 O 3.537651 4.836085 3.376039 2.505160 5.169005 22 H 2.235687 3.639048 2.419647 1.092331 3.289709 23 H 1.092278 2.425612 3.622274 2.234078 2.638060 6 7 8 9 10 6 H 0.000000 7 C 2.171320 0.000000 8 H 2.507226 1.099552 0.000000 9 H 4.309958 2.171102 2.515980 0.000000 10 H 2.515847 3.397969 4.310302 4.884842 0.000000 11 C 3.981244 2.490648 3.468675 2.206416 3.509229 12 H 4.479760 2.963680 3.799364 2.595153 4.209334 13 H 4.939497 3.396270 4.314405 2.489080 4.180003 14 C 3.472617 2.888917 3.983937 3.505980 2.206856 15 H 3.820188 3.476883 4.506888 4.222918 2.588616 16 H 4.313069 3.832387 4.929238 4.160177 2.493709 17 C 4.488279 4.180756 5.086943 4.458508 2.951540 18 O 5.408453 4.540028 5.414190 4.112740 4.098315 19 C 5.092286 3.787741 4.500563 2.962385 4.453827 20 O 5.110181 5.161011 6.105085 5.599159 3.100540 21 O 6.115209 4.533046 5.131517 3.120498 5.594144 22 H 3.904451 2.649313 2.902304 2.495468 4.417702 23 H 2.888690 3.269346 3.878062 4.398933 2.511099 11 12 13 14 15 11 C 0.000000 12 H 1.126326 0.000000 13 H 1.124014 1.800115 0.000000 14 C 1.521934 2.171467 2.178923 0.000000 15 H 2.170987 2.264070 2.894088 1.126376 0.000000 16 H 2.179088 2.909954 2.289610 1.124176 1.799186 17 C 3.492955 4.580083 3.349685 2.938372 3.955136 18 O 3.354305 4.401428 2.781566 3.333648 4.370040 19 C 2.949014 3.976733 2.430186 3.472007 4.558510 20 O 4.345543 5.348631 4.198127 3.466135 4.281731 21 O 3.475298 4.310215 2.699961 4.323885 5.325843 22 H 3.513499 4.435049 3.665086 4.052529 5.081001 23 H 4.057308 5.073349 4.439127 3.512287 4.436651 16 17 18 19 20 16 H 0.000000 17 C 2.398705 0.000000 18 O 2.727882 1.407003 0.000000 19 C 3.294917 2.275223 1.408420 0.000000 20 O 2.682754 1.220105 2.229863 3.401602 0.000000 21 O 4.141605 3.401854 2.231946 1.220286 4.431601 22 H 4.406351 3.347493 3.345516 2.251057 4.534427 23 H 3.653452 2.253126 3.346209 3.347241 2.936683 21 22 23 21 O 0.000000 22 H 2.932936 0.000000 23 H 4.533907 2.695546 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.292839 0.704373 -1.103127 2 6 0 -1.368472 1.358223 0.143812 3 6 0 -1.375018 -1.354645 0.125913 4 6 0 0.289494 -0.705958 -1.102133 5 6 0 -2.306622 0.707898 -0.655568 6 1 0 -2.913062 1.270315 -1.380210 7 6 0 -2.310557 -0.689338 -0.665104 8 1 0 -2.921366 -1.236838 -1.397341 9 1 0 -1.222052 -2.440594 0.014559 10 1 0 -1.205633 2.444114 0.046805 11 6 0 -0.974036 -0.770533 1.435002 12 1 0 -1.712632 -1.135197 2.203187 13 1 0 0.029120 -1.168073 1.749719 14 6 0 -0.954762 0.751270 1.440202 15 1 0 -1.666135 1.128260 2.227952 16 1 0 0.064611 1.121223 1.736486 17 6 0 1.425595 1.137694 -0.238669 18 8 0 2.077119 0.001211 0.274733 19 6 0 1.426295 -1.137529 -0.238440 20 8 0 1.886056 2.215918 0.099065 21 8 0 1.889244 -2.215681 0.096768 22 1 0 -0.066853 -1.349525 -1.909614 23 1 0 -0.073897 1.346011 -1.907412 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2215881 0.8801903 0.6753940 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5770486815 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Y3 Computational\Diels_Alder\exo_new_tsberny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999634 0.019870 0.000873 -0.018321 Ang= 3.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.503739732479E-01 A.U. after 15 cycles NFock= 14 Conv=0.48D-08 -V/T= 0.9989 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 -0.000764572 0.000969821 0.000968452 2 6 0.000120166 0.000713415 0.000388420 3 6 0.000294672 0.001117430 -0.000961243 4 6 -0.000231000 -0.002592639 0.002105794 5 6 0.000072752 -0.000591127 -0.000009912 6 1 0.000081287 0.000129054 0.000027238 7 6 -0.000376178 -0.000142821 -0.000238274 8 1 -0.000058884 0.000065880 0.000131164 9 1 -0.000032219 -0.000089320 0.000153465 10 1 -0.000118922 0.000129760 0.000049655 11 6 0.000162606 -0.000407470 0.000821334 12 1 0.000120450 -0.000146658 0.000023151 13 1 -0.000200606 -0.000040568 -0.000100541 14 6 0.000690476 -0.000285976 -0.000015938 15 1 -0.000100196 0.000178844 -0.000015287 16 1 0.000117863 -0.000021275 -0.000074836 17 6 0.000590263 -0.000423830 -0.002661727 18 8 -0.000699907 0.000930973 0.000612489 19 6 -0.000083671 0.001861963 -0.001592913 20 8 0.000748683 -0.001533836 -0.000094801 21 8 -0.000301489 0.000529545 0.000208830 22 1 -0.000007110 0.000027953 0.000013015 23 1 -0.000024463 -0.000379117 0.000262464 ------------------------------------------------------------------- Cartesian Forces: Max 0.002661727 RMS 0.000739943 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002043834 RMS 0.000379967 Search for a saddle point. Step number 36 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 18 19 25 26 27 29 35 36 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07334 0.00117 0.00283 0.00944 0.01042 Eigenvalues --- 0.01157 0.01319 0.01620 0.01872 0.02277 Eigenvalues --- 0.02601 0.02859 0.03121 0.03332 0.03493 Eigenvalues --- 0.03617 0.03886 0.03922 0.03939 0.04153 Eigenvalues --- 0.04351 0.04502 0.04760 0.04991 0.06354 Eigenvalues --- 0.06553 0.06916 0.07451 0.07993 0.08456 Eigenvalues --- 0.09456 0.09840 0.10066 0.10310 0.11735 Eigenvalues --- 0.12537 0.14150 0.15220 0.17989 0.24115 Eigenvalues --- 0.28113 0.28713 0.30652 0.33973 0.34518 Eigenvalues --- 0.38579 0.39731 0.39891 0.40049 0.40130 Eigenvalues --- 0.40480 0.41043 0.41116 0.41213 0.42620 Eigenvalues --- 0.44764 0.46382 0.47411 0.58256 0.80903 Eigenvalues --- 0.84358 0.95749 0.96698 Eigenvectors required to have negative eigenvalues: R1 R8 R15 D17 D15 1 0.57573 0.56105 0.17276 0.14524 -0.12872 D23 D29 D30 D69 D53 1 -0.12185 0.12170 0.11804 0.11537 -0.11476 RFO step: Lambda0=9.030451742D-06 Lambda=-1.65437437D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02612631 RMS(Int)= 0.00025046 Iteration 2 RMS(Cart)= 0.00033419 RMS(Int)= 0.00007721 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00007721 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.11524 0.00057 0.00000 -0.01876 -0.01875 4.09649 R2 2.66515 -0.00030 0.00000 -0.00118 -0.00120 2.66395 R3 2.81448 -0.00133 0.00000 -0.00552 -0.00551 2.80897 R4 2.06411 -0.00009 0.00000 0.00089 0.00089 2.06500 R5 2.63348 -0.00027 0.00000 0.00204 0.00206 2.63554 R6 2.08306 -0.00017 0.00000 0.00010 0.00010 2.08317 R7 2.81574 0.00000 0.00000 -0.00153 -0.00152 2.81422 R8 4.09661 0.00049 0.00000 0.00981 0.00977 4.10637 R9 2.63451 -0.00023 0.00000 0.00089 0.00089 2.63540 R10 2.08306 -0.00001 0.00000 -0.00014 -0.00014 2.08292 R11 2.81289 0.00090 0.00000 0.00397 0.00397 2.81686 R12 2.81850 -0.00180 0.00000 -0.01212 -0.01211 2.80639 R13 2.06421 0.00001 0.00000 0.00073 0.00073 2.06494 R14 2.07800 -0.00004 0.00000 -0.00002 -0.00002 2.07798 R15 2.64047 -0.00013 0.00000 -0.00264 -0.00261 2.63786 R16 2.07785 -0.00004 0.00000 0.00006 0.00006 2.07791 R17 2.12845 -0.00002 0.00000 -0.00042 -0.00042 2.12802 R18 2.12408 0.00004 0.00000 0.00034 0.00034 2.12441 R19 2.87604 0.00014 0.00000 0.00011 0.00013 2.87617 R20 2.12854 -0.00007 0.00000 -0.00026 -0.00026 2.12828 R21 2.12439 -0.00006 0.00000 -0.00018 -0.00018 2.12421 R22 2.65885 0.00204 0.00000 0.01128 0.01126 2.67011 R23 2.30566 0.00164 0.00000 0.00166 0.00166 2.30733 R24 2.66153 0.00068 0.00000 0.00395 0.00393 2.66546 R25 2.30601 0.00059 0.00000 0.00112 0.00112 2.30712 A1 1.87343 -0.00004 0.00000 0.00045 0.00010 1.87353 A2 1.73201 -0.00022 0.00000 0.01683 0.01698 1.74899 A3 1.55991 0.00019 0.00000 -0.00090 -0.00070 1.55920 A4 1.86747 0.00053 0.00000 -0.00049 -0.00049 1.86698 A5 2.19833 -0.00002 0.00000 0.00519 0.00515 2.20348 A6 2.10812 -0.00053 0.00000 -0.01266 -0.01274 2.09539 A7 1.61581 -0.00007 0.00000 0.00795 0.00790 1.62371 A8 1.70388 -0.00003 0.00000 0.00302 0.00314 1.70702 A9 1.73561 0.00013 0.00000 0.00283 0.00274 1.73835 A10 2.10444 -0.00021 0.00000 -0.00553 -0.00557 2.09888 A11 2.08966 0.00031 0.00000 0.00086 0.00082 2.09048 A12 2.02287 -0.00011 0.00000 -0.00073 -0.00075 2.02211 A13 1.62185 0.00004 0.00000 -0.01233 -0.01238 1.60947 A14 1.70219 -0.00004 0.00000 0.00289 0.00305 1.70525 A15 1.74562 -0.00014 0.00000 0.00255 0.00245 1.74808 A16 2.10127 -0.00008 0.00000 0.00819 0.00820 2.10947 A17 2.08576 0.00008 0.00000 0.00231 0.00230 2.08806 A18 2.02422 0.00005 0.00000 -0.00743 -0.00744 2.01678 A19 1.87701 -0.00004 0.00000 -0.00024 -0.00054 1.87647 A20 1.86289 0.00092 0.00000 0.00933 0.00935 1.87223 A21 2.20114 -0.00025 0.00000 -0.00533 -0.00535 2.19578 A22 1.74224 -0.00040 0.00000 -0.02110 -0.02092 1.72132 A23 1.56277 0.00005 0.00000 0.00531 0.00546 1.56823 A24 2.10162 -0.00053 0.00000 0.00301 0.00294 2.10456 A25 2.10667 0.00005 0.00000 0.00067 0.00067 2.10734 A26 2.06287 0.00007 0.00000 -0.00001 -0.00002 2.06285 A27 2.10064 -0.00012 0.00000 -0.00112 -0.00113 2.09951 A28 2.06173 -0.00004 0.00000 -0.00119 -0.00124 2.06049 A29 2.10948 -0.00014 0.00000 -0.00185 -0.00183 2.10765 A30 2.09905 0.00019 0.00000 0.00270 0.00270 2.10175 A31 1.87142 0.00014 0.00000 0.00138 0.00141 1.87283 A32 1.92610 -0.00006 0.00000 -0.00422 -0.00419 1.92190 A33 1.98100 -0.00013 0.00000 0.00228 0.00219 1.98318 A34 1.85436 0.00004 0.00000 0.00169 0.00168 1.85604 A35 1.90679 -0.00018 0.00000 -0.00117 -0.00113 1.90567 A36 1.91919 0.00019 0.00000 0.00008 0.00008 1.91927 A37 1.98321 -0.00019 0.00000 -0.00402 -0.00410 1.97911 A38 1.87213 0.00019 0.00000 0.00187 0.00188 1.87401 A39 1.92519 -0.00006 0.00000 -0.00003 0.00000 1.92519 A40 1.90610 -0.00008 0.00000 0.00059 0.00064 1.90674 A41 1.91925 0.00016 0.00000 0.00142 0.00141 1.92066 A42 1.85273 -0.00001 0.00000 0.00049 0.00048 1.85321 A43 1.90601 -0.00106 0.00000 -0.00556 -0.00556 1.90045 A44 2.35295 -0.00003 0.00000 0.00098 0.00097 2.35393 A45 2.02422 0.00109 0.00000 0.00459 0.00459 2.02881 A46 1.88193 0.00032 0.00000 0.00335 0.00332 1.88525 A47 1.90630 -0.00071 0.00000 -0.00672 -0.00672 1.89958 A48 2.35165 0.00007 0.00000 0.00261 0.00261 2.35425 A49 2.02523 0.00065 0.00000 0.00411 0.00412 2.02934 D1 -1.04178 -0.00013 0.00000 0.03394 0.03397 -1.00781 D2 3.12403 0.00010 0.00000 0.03769 0.03771 -3.12144 D3 1.06503 0.00019 0.00000 0.03700 0.03701 1.10204 D4 -2.98197 -0.00061 0.00000 0.02765 0.02764 -2.95434 D5 1.18384 -0.00038 0.00000 0.03141 0.03138 1.21522 D6 -0.87517 -0.00029 0.00000 0.03071 0.03068 -0.84448 D7 1.18728 -0.00009 0.00000 0.03925 0.03923 1.22651 D8 -0.93009 0.00014 0.00000 0.04301 0.04298 -0.88711 D9 -2.98910 0.00024 0.00000 0.04231 0.04228 -2.94682 D10 0.00770 0.00017 0.00000 -0.04024 -0.04023 -0.03253 D11 -1.84888 0.00025 0.00000 -0.02032 -0.02036 -1.86923 D12 1.80058 0.00007 0.00000 -0.03598 -0.03604 1.76455 D13 1.85322 0.00012 0.00000 -0.02136 -0.02130 1.83192 D14 -0.00336 0.00020 0.00000 -0.00143 -0.00142 -0.00478 D15 -2.63708 0.00002 0.00000 -0.01710 -0.01710 -2.65418 D16 -1.77710 -0.00004 0.00000 -0.04188 -0.04185 -1.81895 D17 2.64950 0.00004 0.00000 -0.02196 -0.02197 2.62754 D18 0.01578 -0.00014 0.00000 -0.03762 -0.03765 -0.02187 D19 1.93732 -0.00013 0.00000 0.00538 0.00518 1.94250 D20 -1.20713 -0.00002 0.00000 0.00795 0.00781 -1.19933 D21 -0.00760 -0.00016 0.00000 -0.00156 -0.00151 -0.00911 D22 3.13113 -0.00004 0.00000 0.00101 0.00112 3.13225 D23 -2.69092 -0.00015 0.00000 0.01190 0.01177 -2.67915 D24 0.44781 -0.00003 0.00000 0.01447 0.01440 0.46221 D25 -1.77475 0.00003 0.00000 0.00667 0.00661 -1.76815 D26 1.19485 0.00007 0.00000 0.00352 0.00338 1.19824 D27 -0.02207 -0.00008 0.00000 0.01420 0.01418 -0.00789 D28 2.94754 -0.00004 0.00000 0.01104 0.01095 2.95850 D29 2.72110 -0.00013 0.00000 -0.00149 -0.00145 2.71965 D30 -0.59248 -0.00008 0.00000 -0.00465 -0.00467 -0.59715 D31 -1.16316 -0.00003 0.00000 0.00656 0.00667 -1.15649 D32 3.01161 0.00006 0.00000 0.00703 0.00711 3.01872 D33 1.00114 0.00000 0.00000 0.00543 0.00550 1.00664 D34 0.55569 0.00004 0.00000 0.01785 0.01786 0.57355 D35 -1.55273 0.00013 0.00000 0.01832 0.01830 -1.53442 D36 2.71999 0.00007 0.00000 0.01672 0.01669 2.73668 D37 -2.96634 -0.00003 0.00000 0.00178 0.00181 -2.96453 D38 1.20843 0.00006 0.00000 0.00225 0.00225 1.21068 D39 -0.80204 0.00000 0.00000 0.00065 0.00063 -0.80141 D40 1.02855 -0.00013 0.00000 0.03710 0.03707 1.06561 D41 2.96894 0.00070 0.00000 0.03866 0.03868 3.00763 D42 -1.20547 0.00014 0.00000 0.04079 0.04079 -1.16468 D43 -3.13960 -0.00021 0.00000 0.04356 0.04354 -3.09607 D44 -1.19921 0.00062 0.00000 0.04512 0.04516 -1.15406 D45 0.90956 0.00005 0.00000 0.04725 0.04726 0.95682 D46 -1.07721 -0.00020 0.00000 0.03721 0.03720 -1.04001 D47 0.86319 0.00064 0.00000 0.03877 0.03882 0.90201 D48 2.97196 0.00007 0.00000 0.04090 0.04093 3.01289 D49 -1.19703 -0.00004 0.00000 0.00041 0.00058 -1.19645 D50 1.77293 0.00002 0.00000 -0.00159 -0.00149 1.77144 D51 -2.95091 0.00000 0.00000 0.00318 0.00329 -2.94762 D52 0.01904 0.00006 0.00000 0.00118 0.00122 0.02027 D53 0.60485 -0.00016 0.00000 -0.00351 -0.00350 0.60136 D54 -2.70837 -0.00010 0.00000 -0.00551 -0.00557 -2.71394 D55 -3.03485 -0.00001 0.00000 0.00538 0.00528 -3.02957 D56 -1.02237 0.00008 0.00000 0.00596 0.00588 -1.01649 D57 1.14092 0.00019 0.00000 0.00448 0.00436 1.14527 D58 1.51735 0.00000 0.00000 0.01777 0.01781 1.53516 D59 -2.75336 0.00010 0.00000 0.01836 0.01841 -2.73495 D60 -0.59007 0.00021 0.00000 0.01688 0.01688 -0.57318 D61 -1.22779 -0.00012 0.00000 0.00787 0.00789 -1.21990 D62 0.78468 -0.00002 0.00000 0.00846 0.00849 0.79317 D63 2.94797 0.00009 0.00000 0.00698 0.00696 2.95494 D64 0.01328 -0.00019 0.00000 0.00397 0.00389 0.01717 D65 -3.12433 -0.00007 0.00000 0.00451 0.00439 -3.11994 D66 -1.93817 -0.00027 0.00000 0.00966 0.00994 -1.92823 D67 1.20740 -0.00015 0.00000 0.01021 0.01044 1.21784 D68 2.68189 0.00004 0.00000 0.01548 0.01554 2.69743 D69 -0.45572 0.00016 0.00000 0.01602 0.01604 -0.43969 D70 -0.00019 -0.00001 0.00000 -0.00417 -0.00417 -0.00436 D71 -2.97121 -0.00004 0.00000 -0.00172 -0.00164 -2.97285 D72 2.97003 0.00005 0.00000 -0.00713 -0.00719 2.96284 D73 -0.00099 0.00002 0.00000 -0.00468 -0.00466 -0.00566 D74 0.02133 -0.00012 0.00000 -0.02267 -0.02265 -0.00132 D75 2.11055 -0.00005 0.00000 -0.02250 -0.02248 2.08807 D76 -2.14619 -0.00003 0.00000 -0.02076 -0.02073 -2.16691 D77 -2.06604 -0.00009 0.00000 -0.02508 -0.02508 -2.09112 D78 0.02318 -0.00002 0.00000 -0.02491 -0.02490 -0.00172 D79 2.04963 0.00000 0.00000 -0.02317 -0.02315 2.02648 D80 2.18837 -0.00014 0.00000 -0.02648 -0.02650 2.16187 D81 -2.00559 -0.00008 0.00000 -0.02631 -0.02632 -2.03192 D82 0.02085 -0.00005 0.00000 -0.02458 -0.02458 -0.00372 D83 0.01591 0.00004 0.00000 0.00406 0.00397 0.01989 D84 -3.12342 -0.00006 0.00000 0.00204 0.00190 -3.12152 D85 -0.01803 0.00009 0.00000 -0.00492 -0.00481 -0.02284 D86 3.12042 0.00000 0.00000 -0.00535 -0.00521 3.11521 Item Value Threshold Converged? Maximum Force 0.002044 0.000450 NO RMS Force 0.000380 0.000300 NO Maximum Displacement 0.098507 0.001800 NO RMS Displacement 0.026140 0.001200 NO Predicted change in Energy=-8.247554D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.196572 -1.030100 -0.356184 2 6 0 0.905422 -0.511762 -0.466458 3 6 0 -0.448805 1.746255 0.178223 4 6 0 -1.905369 0.150662 -0.055088 5 6 0 0.694933 0.437631 -1.466182 6 1 0 0.918450 0.205768 -2.517582 7 6 0 0.000031 1.601870 -1.134250 8 1 0 -0.325041 2.299351 -1.919700 9 1 0 -1.152389 2.550006 0.450013 10 1 0 1.292899 -1.511503 -0.722559 11 6 0 0.364891 1.197420 1.300108 12 1 0 1.098496 1.995992 1.603773 13 1 0 -0.288037 1.010498 2.195962 14 6 0 1.126279 -0.069852 0.938432 15 1 0 2.230631 0.111869 1.064130 16 1 0 0.861353 -0.895816 1.653384 17 6 0 -1.198298 -1.863051 0.874958 18 8 0 -1.891699 -1.171959 1.893804 19 6 0 -2.352128 0.048661 1.357520 20 8 0 -0.750996 -2.959063 1.174095 21 8 0 -3.001688 0.758355 2.109147 22 1 0 -2.458702 0.764167 -0.770259 23 1 0 -1.118096 -1.504161 -1.337617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.167767 0.000000 3 C 2.924533 2.710754 0.000000 4 C 1.409699 2.916946 2.173000 0.000000 5 C 2.638963 1.394669 2.392635 2.972391 0.000000 6 H 3.266854 2.173046 3.392617 3.747115 1.099619 7 C 2.994080 2.394394 1.394591 2.627003 1.395895 8 H 3.780131 3.395336 2.173134 3.254393 2.170721 9 H 3.670023 3.801174 1.102232 2.564947 3.398019 10 H 2.561922 1.102365 3.802358 3.665682 2.170175 11 C 3.184858 2.516791 1.490620 2.843649 2.887659 12 H 4.273874 3.257601 2.118656 3.896186 3.466407 13 H 3.391596 3.290911 2.153708 2.902121 3.834802 14 C 2.827321 1.489221 2.521320 3.197905 2.495149 15 H 3.881637 2.118442 3.261201 4.284933 2.977746 16 H 2.879488 2.154802 3.297447 3.415955 3.396685 17 C 1.486445 2.837431 3.751569 2.328084 3.789248 18 O 2.359188 3.718949 3.679828 2.355354 4.535522 19 C 2.331483 3.775261 2.809840 1.485079 4.172430 20 O 2.502237 3.380002 4.819035 3.537494 4.538646 21 O 3.540462 4.848964 3.349869 2.501024 5.152752 22 H 2.232449 3.610765 2.429773 1.092719 3.245975 23 H 1.092750 2.416277 3.648413 2.236765 2.659729 6 7 8 9 10 6 H 0.000000 7 C 2.169379 0.000000 8 H 2.507354 1.099583 0.000000 9 H 4.311664 2.176447 2.522473 0.000000 10 H 2.512238 3.396187 4.309696 4.883668 0.000000 11 C 3.983035 2.494555 3.472380 2.203245 3.505802 12 H 4.496986 2.976361 3.812262 2.589319 4.213328 13 H 4.931602 3.394556 4.312908 2.483048 4.168646 14 C 3.473211 2.891211 3.986022 3.506356 2.205677 15 H 3.815665 3.468221 4.496641 4.215030 2.589776 16 H 4.314361 3.840731 4.937970 4.168567 2.492069 17 C 4.502217 4.180740 5.089035 4.433707 2.980219 18 O 5.408826 4.521270 5.389547 4.060066 4.135494 19 C 5.073241 3.762184 4.462605 2.918847 4.477394 20 O 5.141175 5.166683 6.115874 5.570929 3.141693 21 O 6.089290 4.499051 5.076486 3.063110 5.622659 22 H 3.843189 2.622900 2.868886 2.526804 4.388104 23 H 2.909243 3.307415 3.928671 4.430921 2.488221 11 12 13 14 15 11 C 0.000000 12 H 1.126102 0.000000 13 H 1.124192 1.801210 0.000000 14 C 1.522005 2.170521 2.179180 0.000000 15 H 2.171427 2.263375 2.903836 1.126240 0.000000 16 H 2.180119 2.901940 2.291183 1.124082 1.799326 17 C 3.462773 4.549577 3.291035 2.936537 3.961521 18 O 3.325452 4.365925 2.725097 3.351950 4.396610 19 C 2.950446 3.969829 2.426641 3.505566 4.592576 20 O 4.305512 5.306394 4.125040 3.453584 4.281684 21 O 3.490154 4.312616 2.726723 4.369967 5.374679 22 H 3.528003 4.450514 3.683874 4.057992 5.077433 23 H 4.056524 5.080957 4.415731 3.503550 4.426501 16 17 18 19 20 16 H 0.000000 17 C 2.404923 0.000000 18 O 2.777293 1.412961 0.000000 19 C 3.362444 2.284476 1.410500 0.000000 20 O 2.662024 1.220985 2.238956 3.412283 0.000000 21 O 4.226948 3.412801 2.237088 1.220876 4.445125 22 H 4.433098 3.346286 3.341752 2.247387 4.534227 23 H 3.637910 2.242926 3.339296 3.346319 2.925782 21 22 23 21 O 0.000000 22 H 2.930161 0.000000 23 H 4.532888 2.695261 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.291277 0.700702 -1.104777 2 6 0 -1.392057 1.348566 0.097667 3 6 0 -1.344139 -1.360761 0.171421 4 6 0 0.296592 -0.708957 -1.095497 5 6 0 -2.313516 0.652409 -0.684242 6 1 0 -2.923963 1.176347 -1.433912 7 6 0 -2.291216 -0.742746 -0.644660 8 1 0 -2.887234 -1.329601 -1.358415 9 1 0 -1.161107 -2.445581 0.103756 10 1 0 -1.260618 2.435132 -0.033882 11 6 0 -0.951570 -0.721574 1.459551 12 1 0 -1.671119 -1.084004 2.246317 13 1 0 0.067000 -1.078745 1.773797 14 6 0 -0.979254 0.799640 1.419051 15 1 0 -1.713439 1.178134 2.184642 16 1 0 0.023577 1.211307 1.716405 17 6 0 1.417547 1.144493 -0.242175 18 8 0 2.071067 0.005240 0.278858 19 6 0 1.427413 -1.139950 -0.234714 20 8 0 1.871671 2.227466 0.092107 21 8 0 1.893505 -2.217598 0.099906 22 1 0 -0.069503 -1.354969 -1.897170 23 1 0 -0.060005 1.340193 -1.918260 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2175531 0.8831732 0.6763644 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.6346094180 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Y3 Computational\Diels_Alder\exo_new_tsberny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999949 0.009174 0.000532 -0.004284 Ang= 1.16 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.503339435252E-01 A.U. after 14 cycles NFock= 13 Conv=0.91D-08 -V/T= 0.9989 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 0.000237275 -0.000090438 -0.001154341 2 6 0.000608673 -0.000123267 -0.000604102 3 6 0.000999893 -0.000201791 0.000294521 4 6 -0.000013127 0.001375629 -0.002109671 5 6 0.000275318 -0.000968770 -0.000252706 6 1 0.000368949 0.000049129 0.000085096 7 6 -0.000993659 0.000834366 0.000590293 8 1 0.000075312 0.000042645 0.000040041 9 1 -0.000140145 0.000019183 -0.000621675 10 1 -0.000264398 -0.000158797 0.000176760 11 6 -0.000489299 -0.000045345 0.000010058 12 1 -0.000036432 -0.000019248 -0.000025782 13 1 0.000033348 -0.000017469 -0.000002960 14 6 0.000093409 0.000374330 0.000089950 15 1 -0.000064626 0.000167456 -0.000048865 16 1 0.000049423 0.000035130 -0.000004828 17 6 -0.000756104 0.000412288 0.002888950 18 8 0.000544909 -0.001363842 -0.000551702 19 6 0.000144219 -0.001596482 0.001442393 20 8 -0.001012848 0.001526129 0.000168369 21 8 0.000687335 -0.000746830 -0.000198271 22 1 -0.000159771 -0.000006972 0.000109318 23 1 -0.000187654 0.000502966 -0.000320846 ------------------------------------------------------------------- Cartesian Forces: Max 0.002888950 RMS 0.000711572 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002408449 RMS 0.000423753 Search for a saddle point. Step number 37 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 19 25 26 27 29 35 36 37 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07208 -0.00043 0.00234 0.00946 0.01068 Eigenvalues --- 0.01179 0.01313 0.01560 0.01876 0.02253 Eigenvalues --- 0.02597 0.02850 0.03115 0.03346 0.03499 Eigenvalues --- 0.03617 0.03883 0.03935 0.03996 0.04154 Eigenvalues --- 0.04342 0.04512 0.04770 0.04981 0.06346 Eigenvalues --- 0.06561 0.06922 0.07442 0.07983 0.08449 Eigenvalues --- 0.09463 0.09846 0.10111 0.10302 0.11744 Eigenvalues --- 0.12556 0.14293 0.15228 0.17980 0.24399 Eigenvalues --- 0.28220 0.29034 0.30661 0.33991 0.34593 Eigenvalues --- 0.38567 0.39732 0.39892 0.40049 0.40131 Eigenvalues --- 0.40493 0.41046 0.41110 0.41219 0.42614 Eigenvalues --- 0.44759 0.46398 0.47433 0.58250 0.80987 Eigenvalues --- 0.84498 0.95759 0.96808 Eigenvectors required to have negative eigenvalues: R1 R8 R15 D17 D15 1 0.57448 0.56178 0.17036 0.14445 -0.12818 D23 D29 D30 D69 D53 1 -0.12279 0.12273 0.11799 0.11747 -0.11585 RFO step: Lambda0=5.886569081D-07 Lambda=-4.93431944D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09608815 RMS(Int)= 0.00331225 Iteration 2 RMS(Cart)= 0.00438122 RMS(Int)= 0.00133485 Iteration 3 RMS(Cart)= 0.00000636 RMS(Int)= 0.00133485 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00133485 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.09649 0.00035 0.00000 -0.01799 -0.01818 4.07831 R2 2.66395 -0.00030 0.00000 -0.00032 -0.00086 2.66309 R3 2.80897 0.00176 0.00000 -0.01512 -0.01510 2.79387 R4 2.06500 0.00006 0.00000 -0.00010 -0.00010 2.06490 R5 2.63554 -0.00012 0.00000 0.00169 0.00151 2.63705 R6 2.08317 0.00001 0.00000 0.00034 0.00034 2.08350 R7 2.81422 0.00016 0.00000 0.00227 0.00256 2.81678 R8 4.10637 0.00010 0.00000 0.00232 0.00226 4.10863 R9 2.63540 -0.00037 0.00000 -0.00031 -0.00017 2.63522 R10 2.08292 -0.00005 0.00000 -0.00027 -0.00027 2.08265 R11 2.81686 -0.00037 0.00000 0.00361 0.00371 2.82058 R12 2.80639 0.00173 0.00000 -0.00232 -0.00237 2.80403 R13 2.06494 0.00001 0.00000 0.00124 0.00124 2.06618 R14 2.07798 -0.00002 0.00000 -0.00004 -0.00004 2.07794 R15 2.63786 0.00116 0.00000 -0.00646 -0.00651 2.63135 R16 2.07791 -0.00002 0.00000 0.00068 0.00068 2.07859 R17 2.12802 -0.00004 0.00000 -0.00109 -0.00109 2.12693 R18 2.12441 -0.00002 0.00000 -0.00043 -0.00043 2.12399 R19 2.87617 -0.00022 0.00000 -0.00045 0.00004 2.87621 R20 2.12828 -0.00004 0.00000 -0.00004 -0.00004 2.12824 R21 2.12421 -0.00004 0.00000 -0.00021 -0.00021 2.12400 R22 2.67011 -0.00241 0.00000 0.01433 0.01439 2.68450 R23 2.30733 -0.00170 0.00000 0.00141 0.00141 2.30874 R24 2.66546 -0.00069 0.00000 0.00382 0.00384 2.66930 R25 2.30712 -0.00092 0.00000 0.00206 0.00206 2.30918 A1 1.87353 0.00005 0.00000 0.00177 -0.00431 1.86922 A2 1.74899 0.00039 0.00000 -0.07474 -0.07212 1.67687 A3 1.55920 -0.00012 0.00000 0.03739 0.03998 1.59919 A4 1.86698 -0.00058 0.00000 0.01065 0.01076 1.87774 A5 2.20348 -0.00003 0.00000 -0.00593 -0.00593 2.19755 A6 2.09539 0.00051 0.00000 0.00883 0.00874 2.10412 A7 1.62371 -0.00004 0.00000 -0.03568 -0.03666 1.58705 A8 1.70702 0.00005 0.00000 -0.01119 -0.00871 1.69831 A9 1.73835 -0.00006 0.00000 0.04099 0.03893 1.77728 A10 2.09888 0.00013 0.00000 0.01118 0.01068 2.10955 A11 2.09048 -0.00012 0.00000 -0.00533 -0.00437 2.08612 A12 2.02211 0.00002 0.00000 -0.00294 -0.00312 2.01899 A13 1.60947 -0.00004 0.00000 0.03128 0.03000 1.63947 A14 1.70525 -0.00005 0.00000 0.02007 0.02248 1.72772 A15 1.74808 0.00005 0.00000 -0.03990 -0.04160 1.70648 A16 2.10947 -0.00018 0.00000 -0.00828 -0.00914 2.10033 A17 2.08806 0.00014 0.00000 -0.00208 -0.00121 2.08685 A18 2.01678 0.00006 0.00000 0.00521 0.00540 2.02219 A19 1.87647 0.00007 0.00000 0.00602 -0.00034 1.87613 A20 1.87223 -0.00094 0.00000 -0.00183 -0.00185 1.87038 A21 2.19578 0.00033 0.00000 0.00632 0.00654 2.20232 A22 1.72132 0.00045 0.00000 0.06801 0.07054 1.79186 A23 1.56823 -0.00017 0.00000 -0.03577 -0.03295 1.53528 A24 2.10456 0.00050 0.00000 -0.02022 -0.02047 2.08409 A25 2.10734 -0.00002 0.00000 -0.00060 -0.00026 2.10708 A26 2.06285 -0.00017 0.00000 -0.00345 -0.00410 2.05876 A27 2.09951 0.00021 0.00000 0.00348 0.00358 2.10308 A28 2.06049 -0.00009 0.00000 0.00952 0.00919 2.06969 A29 2.10765 0.00005 0.00000 -0.00519 -0.00500 2.10265 A30 2.10175 0.00006 0.00000 -0.00360 -0.00366 2.09810 A31 1.87283 -0.00008 0.00000 0.00780 0.00802 1.88085 A32 1.92190 0.00003 0.00000 -0.00017 0.00001 1.92192 A33 1.98318 0.00010 0.00000 -0.00563 -0.00630 1.97688 A34 1.85604 0.00002 0.00000 -0.00557 -0.00566 1.85037 A35 1.90567 0.00000 0.00000 0.00630 0.00732 1.91298 A36 1.91927 -0.00007 0.00000 -0.00243 -0.00304 1.91623 A37 1.97911 0.00014 0.00000 0.00810 0.00761 1.98672 A38 1.87401 0.00000 0.00000 -0.01054 -0.01045 1.86356 A39 1.92519 -0.00003 0.00000 -0.00158 -0.00135 1.92384 A40 1.90674 -0.00002 0.00000 -0.00216 -0.00109 1.90565 A41 1.92066 -0.00014 0.00000 -0.00214 -0.00287 1.91779 A42 1.85321 0.00005 0.00000 0.00818 0.00810 1.86131 A43 1.90045 0.00115 0.00000 -0.00777 -0.00792 1.89253 A44 2.35393 0.00021 0.00000 0.00108 0.00115 2.35507 A45 2.02881 -0.00137 0.00000 0.00669 0.00672 2.03553 A46 1.88525 -0.00055 0.00000 0.00219 0.00204 1.88729 A47 1.89958 0.00092 0.00000 -0.00268 -0.00287 1.89671 A48 2.35425 0.00004 0.00000 -0.00327 -0.00320 2.35106 A49 2.02934 -0.00096 0.00000 0.00593 0.00603 2.03538 D1 -1.00781 -0.00006 0.00000 -0.15703 -0.15643 -1.16424 D2 -3.12144 -0.00019 0.00000 -0.15996 -0.15977 3.00197 D3 1.10204 -0.00021 0.00000 -0.16399 -0.16381 0.93823 D4 -2.95434 0.00040 0.00000 -0.13885 -0.13897 -3.09331 D5 1.21522 0.00027 0.00000 -0.14178 -0.14232 1.07291 D6 -0.84448 0.00026 0.00000 -0.14580 -0.14635 -0.99083 D7 1.22651 -0.00013 0.00000 -0.14850 -0.14786 1.07865 D8 -0.88711 -0.00026 0.00000 -0.15144 -0.15121 -1.03832 D9 -2.94682 -0.00027 0.00000 -0.15546 -0.15524 -3.10206 D10 -0.03253 -0.00007 0.00000 0.17716 0.17712 0.14459 D11 -1.86923 -0.00022 0.00000 0.09893 0.09826 -1.77097 D12 1.76455 -0.00007 0.00000 0.13769 0.13633 1.90087 D13 1.83192 0.00015 0.00000 0.09818 0.09882 1.93074 D14 -0.00478 -0.00001 0.00000 0.01995 0.01996 0.01519 D15 -2.65418 0.00014 0.00000 0.05871 0.05802 -2.59616 D16 -1.81895 0.00007 0.00000 0.12884 0.13031 -1.68864 D17 2.62754 -0.00008 0.00000 0.05061 0.05145 2.67899 D18 -0.02187 0.00007 0.00000 0.08937 0.08951 0.06764 D19 1.94250 0.00005 0.00000 -0.03022 -0.03443 1.90807 D20 -1.19933 -0.00012 0.00000 -0.01947 -0.02299 -1.22231 D21 -0.00911 0.00003 0.00000 -0.00556 -0.00471 -0.01382 D22 3.13225 -0.00015 0.00000 0.00518 0.00674 3.13898 D23 -2.67915 0.00026 0.00000 -0.02874 -0.02901 -2.70816 D24 0.46221 0.00008 0.00000 -0.01799 -0.01756 0.44464 D25 -1.76815 -0.00020 0.00000 0.02773 0.02584 -1.74231 D26 1.19824 -0.00010 0.00000 0.02439 0.02129 1.21953 D27 -0.00789 -0.00015 0.00000 -0.00505 -0.00507 -0.01296 D28 2.95850 -0.00005 0.00000 -0.00840 -0.00962 2.94887 D29 2.71965 -0.00008 0.00000 0.00226 0.00306 2.72271 D30 -0.59715 0.00002 0.00000 -0.00109 -0.00149 -0.59864 D31 -1.15649 0.00021 0.00000 0.02154 0.02438 -1.13211 D32 3.01872 0.00016 0.00000 0.02649 0.02827 3.04699 D33 1.00664 0.00011 0.00000 0.02347 0.02517 1.03181 D34 0.57355 0.00010 0.00000 0.00284 0.00329 0.57684 D35 -1.53442 0.00004 0.00000 0.00779 0.00718 -1.52724 D36 2.73668 -0.00001 0.00000 0.00477 0.00408 2.74076 D37 -2.96453 0.00019 0.00000 0.01313 0.01423 -2.95031 D38 1.21068 0.00013 0.00000 0.01808 0.01812 1.22880 D39 -0.80141 0.00009 0.00000 0.01507 0.01502 -0.78639 D40 1.06561 0.00023 0.00000 -0.16191 -0.16198 0.90364 D41 3.00763 -0.00059 0.00000 -0.13513 -0.13475 2.87288 D42 -1.16468 -0.00007 0.00000 -0.15595 -0.15627 -1.32095 D43 -3.09607 0.00003 0.00000 -0.16204 -0.16173 3.02539 D44 -1.15406 -0.00079 0.00000 -0.13527 -0.13450 -1.28855 D45 0.95682 -0.00027 0.00000 -0.15609 -0.15602 0.80080 D46 -1.04001 0.00010 0.00000 -0.16097 -0.16071 -1.20072 D47 0.90201 -0.00073 0.00000 -0.13420 -0.13348 0.76853 D48 3.01289 -0.00021 0.00000 -0.15502 -0.15500 2.85788 D49 -1.19645 -0.00008 0.00000 0.02430 0.02736 -1.16908 D50 1.77144 0.00001 0.00000 0.02866 0.03050 1.80194 D51 -2.94762 0.00004 0.00000 -0.01726 -0.01589 -2.96350 D52 0.02027 0.00013 0.00000 -0.01290 -0.01275 0.00752 D53 0.60136 -0.00003 0.00000 -0.00393 -0.00348 0.59788 D54 -2.71394 0.00006 0.00000 0.00044 -0.00035 -2.71429 D55 -3.02957 0.00000 0.00000 0.02916 0.02744 -3.00213 D56 -1.01649 0.00000 0.00000 0.02679 0.02518 -0.99132 D57 1.14527 -0.00001 0.00000 0.01932 0.01661 1.16188 D58 1.53516 -0.00001 0.00000 0.01679 0.01737 1.55253 D59 -2.73495 -0.00002 0.00000 0.01442 0.01511 -2.71984 D60 -0.57318 -0.00002 0.00000 0.00695 0.00654 -0.56664 D61 -1.21990 -0.00001 0.00000 0.03239 0.03245 -1.18745 D62 0.79317 -0.00002 0.00000 0.03003 0.03019 0.82336 D63 2.95494 -0.00002 0.00000 0.02256 0.02162 2.97656 D64 0.01717 -0.00002 0.00000 -0.02803 -0.02873 -0.01156 D65 -3.11994 -0.00003 0.00000 -0.02060 -0.02211 3.14113 D66 -1.92823 -0.00001 0.00000 -0.06082 -0.05681 -1.98504 D67 1.21784 -0.00002 0.00000 -0.05338 -0.05019 1.16765 D68 2.69743 -0.00018 0.00000 -0.05576 -0.05509 2.64234 D69 -0.43969 -0.00020 0.00000 -0.04832 -0.04846 -0.48815 D70 -0.00436 0.00008 0.00000 0.00372 0.00373 -0.00064 D71 -2.97285 -0.00001 0.00000 -0.00046 0.00074 -2.97211 D72 2.96284 0.00015 0.00000 -0.00003 -0.00121 2.96163 D73 -0.00566 0.00006 0.00000 -0.00421 -0.00419 -0.00985 D74 -0.00132 -0.00009 0.00000 -0.00416 -0.00411 -0.00544 D75 2.08807 -0.00001 0.00000 -0.01378 -0.01321 2.07486 D76 -2.16691 -0.00004 0.00000 -0.00638 -0.00571 -2.17262 D77 -2.09112 -0.00006 0.00000 -0.01484 -0.01534 -2.10645 D78 -0.00172 0.00002 0.00000 -0.02446 -0.02443 -0.02615 D79 2.02648 -0.00001 0.00000 -0.01706 -0.01693 2.00955 D80 2.16187 -0.00004 0.00000 -0.01038 -0.01099 2.15089 D81 -2.03192 0.00003 0.00000 -0.02000 -0.02008 -2.05200 D82 -0.00372 0.00001 0.00000 -0.01260 -0.01258 -0.01630 D83 0.01989 -0.00005 0.00000 -0.01202 -0.01339 0.00650 D84 -3.12152 0.00009 0.00000 -0.02051 -0.02245 3.13921 D85 -0.02284 0.00004 0.00000 0.02440 0.02573 0.00289 D86 3.11521 0.00005 0.00000 0.01851 0.02045 3.13566 Item Value Threshold Converged? Maximum Force 0.002408 0.000450 NO RMS Force 0.000424 0.000300 NO Maximum Displacement 0.455882 0.001800 NO RMS Displacement 0.095991 0.001200 NO Predicted change in Energy=-3.179870D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.228242 -0.988309 -0.402873 2 6 0 0.881387 -0.533296 -0.397356 3 6 0 -0.440801 1.780278 0.116854 4 6 0 -1.904240 0.175589 0.014671 5 6 0 0.711628 0.374023 -1.443913 6 1 0 0.950154 0.089051 -2.478812 7 6 0 0.033077 1.560083 -1.176044 8 1 0 -0.262000 2.227039 -1.999435 9 1 0 -1.121847 2.621527 0.324404 10 1 0 1.245912 -1.556052 -0.588898 11 6 0 0.337611 1.269643 1.283532 12 1 0 1.073040 2.067847 1.581554 13 1 0 -0.340753 1.126978 2.168275 14 6 0 1.080895 -0.025674 0.989850 15 1 0 2.186744 0.145043 1.117583 16 1 0 0.788103 -0.812296 1.737385 17 6 0 -1.190599 -1.919163 0.745133 18 8 0 -1.830209 -1.295970 1.849923 19 6 0 -2.273270 -0.019351 1.438594 20 8 0 -0.742362 -3.040090 0.932853 21 8 0 -2.856016 0.653844 2.275500 22 1 0 -2.516921 0.826997 -0.614423 23 1 0 -1.175727 -1.366506 -1.426690 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.158147 0.000000 3 C 2.924937 2.713893 0.000000 4 C 1.409247 2.903790 2.174195 0.000000 5 C 2.588978 1.395466 2.396171 3.001601 0.000000 6 H 3.196191 2.173592 3.395951 3.791109 1.099600 7 C 2.946697 2.389187 1.394500 2.662297 1.392452 8 H 3.717674 3.390198 2.170310 3.310895 2.165693 9 H 3.683907 3.806151 1.102090 2.586636 3.397035 10 H 2.545265 1.102542 3.804496 3.645043 2.177544 11 C 3.224004 2.524215 1.492585 2.798724 2.894992 12 H 4.309749 3.273951 2.125972 3.860046 3.486130 13 H 3.445705 3.291291 2.155259 2.826242 3.836971 14 C 2.863294 1.490578 2.517765 3.146825 2.493855 15 H 3.906200 2.111668 3.252606 4.237157 2.964736 16 H 2.945731 2.154916 3.295112 3.345500 3.396153 17 C 1.478453 2.742086 3.826590 2.330417 3.697173 18 O 2.352044 3.603427 3.794376 2.353533 4.483209 19 C 2.328512 3.686016 2.888530 1.483827 4.168118 20 O 2.496006 3.269561 4.898238 3.540284 4.406730 21 O 3.538361 4.745696 3.429558 2.499190 5.161435 22 H 2.236244 3.666880 2.398705 1.093375 3.364040 23 H 1.092699 2.446525 3.581186 2.233005 2.567459 6 7 8 9 10 6 H 0.000000 7 C 2.168449 0.000000 8 H 2.504019 1.099943 0.000000 9 H 4.308671 2.170681 2.509022 0.000000 10 H 2.523016 3.394997 4.309895 4.888003 0.000000 11 C 3.990518 2.495317 3.471889 2.208514 3.509353 12 H 4.518551 2.990600 3.825070 2.589308 4.227693 13 H 4.933472 3.392904 4.311166 2.498729 4.161510 14 C 3.473020 2.881604 3.976670 3.507501 2.204934 15 H 3.803464 3.449832 4.477372 4.208193 2.586690 16 H 4.314511 3.832273 4.929919 4.175592 2.484825 17 C 4.359996 4.158540 5.058255 4.560658 2.801442 18 O 5.327912 4.559095 5.448710 4.263305 3.934211 19 C 5.074277 3.827556 4.572912 3.088921 4.342444 20 O 4.929055 5.119603 6.047455 5.706849 2.910555 21 O 6.116322 4.591436 5.242036 3.268928 5.469390 22 H 4.005137 2.712070 2.993835 2.459260 4.454042 23 H 2.782980 3.176311 3.751866 4.355874 2.569467 11 12 13 14 15 11 C 0.000000 12 H 1.125524 0.000000 13 H 1.123967 1.796744 0.000000 14 C 1.522027 2.175547 2.176781 0.000000 15 H 2.170613 2.269974 2.907988 1.126216 0.000000 16 H 2.177934 2.898396 2.284900 1.123971 1.804675 17 C 3.576839 4.660462 3.467931 2.967300 3.975690 18 O 3.406261 4.451533 2.861906 3.290578 4.329984 19 C 2.915861 3.946470 2.362441 3.384056 4.474573 20 O 4.456805 5.459626 4.364861 3.523381 4.331150 21 O 3.400362 4.233019 2.561620 4.196892 5.198950 22 H 3.456373 4.387464 3.545293 4.030510 5.058594 23 H 4.072441 5.089328 4.454034 3.567890 4.479321 16 17 18 19 20 16 H 0.000000 17 C 2.474869 0.000000 18 O 2.664989 1.420574 0.000000 19 C 3.176483 2.293981 1.412533 0.000000 20 O 2.820046 1.221733 2.250863 3.424079 0.000000 21 O 3.964686 3.425784 2.243918 1.221964 4.462665 22 H 4.375096 3.338999 3.324389 2.233954 4.527414 23 H 3.764990 2.241087 3.342083 3.351012 2.925087 21 22 23 21 O 0.000000 22 H 2.914896 0.000000 23 H 4.539977 2.696300 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.310887 0.728443 -1.080724 2 6 0 -1.235540 1.370873 0.280690 3 6 0 -1.487977 -1.315358 -0.011976 4 6 0 0.276637 -0.680045 -1.111811 5 6 0 -2.223998 0.892935 -0.580618 6 1 0 -2.765834 1.577622 -1.249002 7 6 0 -2.350659 -0.485910 -0.727816 8 1 0 -3.002748 -0.901452 -1.510108 9 1 0 -1.446487 -2.395141 -0.228651 10 1 0 -0.970418 2.440904 0.299170 11 6 0 -1.034844 -0.906744 1.350196 12 1 0 -1.783131 -1.299925 2.093350 13 1 0 -0.059011 -1.405932 1.598921 14 6 0 -0.898491 0.600559 1.511477 15 1 0 -1.602231 0.951691 2.317590 16 1 0 0.140109 0.855563 1.857303 17 6 0 1.448518 1.128854 -0.225569 18 8 0 2.077291 -0.046729 0.265023 19 6 0 1.386418 -1.164110 -0.254018 20 8 0 1.924986 2.195103 0.133209 21 8 0 1.806362 -2.265510 0.068102 22 1 0 -0.067450 -1.299142 -1.944753 23 1 0 -0.057624 1.395914 -1.863459 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2141145 0.8891598 0.6778747 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.8691277985 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Y3 Computational\Diels_Alder\exo_new_tsberny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998933 -0.039864 -0.000158 0.023305 Ang= -5.29 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.493690217320E-01 A.U. after 15 cycles NFock= 14 Conv=0.97D-08 -V/T= 0.9990 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 0.001784886 0.001056807 -0.003865429 2 6 -0.000157181 -0.000131018 -0.000475549 3 6 0.002447048 -0.001892046 0.003129082 4 6 -0.001771226 0.004962667 -0.004753372 5 6 0.001957245 -0.002439773 -0.000638605 6 1 0.000562859 0.000169590 -0.000016937 7 6 -0.002658701 0.004294194 -0.000708402 8 1 0.000058912 0.000193278 -0.000021491 9 1 -0.000550131 -0.000810249 0.000063121 10 1 0.000312490 0.000136327 -0.000475225 11 6 -0.001314895 0.000155597 -0.001429661 12 1 0.000420286 -0.000193590 -0.000736131 13 1 0.000362039 0.000699397 0.000534812 14 6 0.000547867 0.000103561 -0.000463612 15 1 -0.000001980 -0.000072664 0.000704466 16 1 -0.000199640 -0.000151711 -0.000231895 17 6 -0.003116219 0.000192301 0.010546298 18 8 0.002607374 -0.002629335 -0.002542848 19 6 -0.000422356 -0.004188023 0.002887814 20 8 -0.002705230 0.004120794 0.001190389 21 8 0.001751671 -0.003225361 -0.001288534 22 1 0.000556466 -0.000273850 -0.001069617 23 1 -0.000471583 -0.000076893 -0.000338676 ------------------------------------------------------------------- Cartesian Forces: Max 0.010546298 RMS 0.002231707 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007809482 RMS 0.001323682 Search for a saddle point. Step number 38 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 18 19 25 35 36 37 38 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07235 0.00194 0.00389 0.00877 0.00976 Eigenvalues --- 0.01058 0.01360 0.01574 0.01828 0.02228 Eigenvalues --- 0.02619 0.02909 0.03131 0.03299 0.03458 Eigenvalues --- 0.03610 0.03786 0.03909 0.03979 0.04156 Eigenvalues --- 0.04332 0.04518 0.04714 0.04965 0.06344 Eigenvalues --- 0.06607 0.06811 0.07425 0.07953 0.08422 Eigenvalues --- 0.09482 0.09842 0.10044 0.10284 0.11706 Eigenvalues --- 0.12492 0.14305 0.15224 0.17882 0.24534 Eigenvalues --- 0.28211 0.29632 0.30804 0.34106 0.34569 Eigenvalues --- 0.38694 0.39728 0.39887 0.40048 0.40128 Eigenvalues --- 0.40506 0.41060 0.41103 0.41225 0.42741 Eigenvalues --- 0.44787 0.46388 0.47477 0.58217 0.80759 Eigenvalues --- 0.83934 0.95756 0.96916 Eigenvectors required to have negative eigenvalues: R1 R8 R15 D17 D15 1 0.57677 0.56028 0.16569 0.13704 -0.13247 D53 D69 D29 D23 D30 1 -0.12055 0.12015 0.12010 -0.11701 0.11648 RFO step: Lambda0=1.230614430D-07 Lambda=-1.79414509D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04918369 RMS(Int)= 0.00086750 Iteration 2 RMS(Cart)= 0.00113766 RMS(Int)= 0.00036275 Iteration 3 RMS(Cart)= 0.00000049 RMS(Int)= 0.00036275 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.07831 0.00104 0.00000 0.02662 0.02649 4.10480 R2 2.66309 -0.00017 0.00000 0.00203 0.00192 2.66501 R3 2.79387 0.00656 0.00000 0.02191 0.02195 2.81582 R4 2.06490 0.00032 0.00000 -0.00078 -0.00078 2.06412 R5 2.63705 0.00062 0.00000 -0.00275 -0.00281 2.63424 R6 2.08350 0.00006 0.00000 -0.00024 -0.00024 2.08327 R7 2.81678 -0.00021 0.00000 -0.00097 -0.00093 2.81586 R8 4.10863 0.00034 0.00000 -0.00435 -0.00430 4.10433 R9 2.63522 0.00074 0.00000 -0.00040 -0.00034 2.63488 R10 2.08265 -0.00027 0.00000 -0.00004 -0.00004 2.08261 R11 2.82058 -0.00186 0.00000 -0.00642 -0.00635 2.81422 R12 2.80403 0.00393 0.00000 0.01009 0.01008 2.81411 R13 2.06618 0.00014 0.00000 -0.00122 -0.00122 2.06496 R14 2.07794 0.00009 0.00000 -0.00033 -0.00033 2.07761 R15 2.63135 0.00376 0.00000 0.00997 0.00997 2.64133 R16 2.07859 0.00012 0.00000 -0.00085 -0.00085 2.07775 R17 2.12693 -0.00006 0.00000 0.00121 0.00121 2.12815 R18 2.12399 0.00011 0.00000 -0.00013 -0.00013 2.12386 R19 2.87621 -0.00038 0.00000 -0.00016 -0.00002 2.87620 R20 2.12824 0.00007 0.00000 0.00018 0.00018 2.12842 R21 2.12400 0.00000 0.00000 0.00007 0.00007 2.12407 R22 2.68450 -0.00781 0.00000 -0.02572 -0.02574 2.65876 R23 2.30874 -0.00459 0.00000 -0.00286 -0.00286 2.30588 R24 2.66930 -0.00276 0.00000 -0.00542 -0.00547 2.66383 R25 2.30918 -0.00349 0.00000 -0.00342 -0.00342 2.30575 A1 1.86922 0.00020 0.00000 0.00609 0.00450 1.87372 A2 1.67687 0.00163 0.00000 0.04071 0.04135 1.71821 A3 1.59919 -0.00072 0.00000 -0.02624 -0.02561 1.57358 A4 1.87774 -0.00226 0.00000 -0.01071 -0.01069 1.86705 A5 2.19755 0.00045 0.00000 -0.00077 -0.00076 2.19679 A6 2.10412 0.00146 0.00000 0.00481 0.00480 2.10892 A7 1.58705 0.00015 0.00000 0.02250 0.02222 1.60926 A8 1.69831 0.00035 0.00000 0.00073 0.00133 1.69964 A9 1.77728 -0.00025 0.00000 -0.02350 -0.02408 1.75320 A10 2.10955 0.00014 0.00000 -0.00165 -0.00175 2.10780 A11 2.08612 -0.00004 0.00000 0.00241 0.00269 2.08881 A12 2.01899 -0.00020 0.00000 -0.00093 -0.00103 2.01795 A13 1.63947 -0.00005 0.00000 -0.00790 -0.00827 1.63119 A14 1.72772 -0.00036 0.00000 -0.02489 -0.02434 1.70338 A15 1.70648 0.00048 0.00000 0.02686 0.02642 1.73289 A16 2.10033 -0.00035 0.00000 -0.00058 -0.00088 2.09944 A17 2.08685 0.00044 0.00000 0.00118 0.00135 2.08820 A18 2.02219 -0.00011 0.00000 0.00198 0.00216 2.02435 A19 1.87613 0.00006 0.00000 0.00022 -0.00159 1.87454 A20 1.87038 -0.00265 0.00000 -0.00561 -0.00555 1.86483 A21 2.20232 0.00076 0.00000 -0.00133 -0.00130 2.20102 A22 1.79186 0.00135 0.00000 -0.03378 -0.03315 1.75871 A23 1.53528 -0.00019 0.00000 0.02109 0.02183 1.55711 A24 2.08409 0.00146 0.00000 0.01206 0.01206 2.09615 A25 2.10708 0.00028 0.00000 0.00200 0.00209 2.10917 A26 2.05876 -0.00062 0.00000 0.00052 0.00033 2.05909 A27 2.10308 0.00036 0.00000 -0.00132 -0.00130 2.10179 A28 2.06969 -0.00087 0.00000 -0.00710 -0.00715 2.06253 A29 2.10265 0.00040 0.00000 0.00505 0.00508 2.10773 A30 2.09810 0.00050 0.00000 0.00253 0.00250 2.10060 A31 1.88085 -0.00016 0.00000 -0.00627 -0.00623 1.87462 A32 1.92192 -0.00013 0.00000 0.00320 0.00320 1.92512 A33 1.97688 0.00054 0.00000 0.00238 0.00222 1.97910 A34 1.85037 0.00006 0.00000 0.00319 0.00320 1.85357 A35 1.91298 -0.00018 0.00000 -0.00847 -0.00823 1.90475 A36 1.91623 -0.00016 0.00000 0.00568 0.00550 1.92173 A37 1.98672 0.00028 0.00000 -0.00379 -0.00394 1.98278 A38 1.86356 0.00018 0.00000 0.00707 0.00708 1.87064 A39 1.92384 -0.00018 0.00000 -0.00059 -0.00050 1.92334 A40 1.90565 -0.00001 0.00000 -0.00315 -0.00284 1.90281 A41 1.91779 -0.00023 0.00000 0.00450 0.00430 1.92208 A42 1.86131 -0.00005 0.00000 -0.00415 -0.00417 1.85713 A43 1.89253 0.00294 0.00000 0.01208 0.01206 1.90459 A44 2.35507 0.00098 0.00000 -0.00183 -0.00186 2.35321 A45 2.03553 -0.00392 0.00000 -0.01013 -0.01016 2.02538 A46 1.88729 -0.00101 0.00000 -0.00442 -0.00451 1.88278 A47 1.89671 0.00297 0.00000 0.00876 0.00868 1.90538 A48 2.35106 0.00048 0.00000 0.00361 0.00364 2.35469 A49 2.03538 -0.00345 0.00000 -0.01230 -0.01227 2.02311 D1 -1.16424 -0.00001 0.00000 0.08059 0.08084 -1.08341 D2 3.00197 -0.00021 0.00000 0.07860 0.07874 3.08072 D3 0.93823 -0.00005 0.00000 0.08542 0.08548 1.02372 D4 -3.09331 0.00176 0.00000 0.07567 0.07552 -3.01779 D5 1.07291 0.00156 0.00000 0.07367 0.07343 1.14634 D6 -0.99083 0.00172 0.00000 0.08050 0.08017 -0.91066 D7 1.07865 0.00023 0.00000 0.07056 0.07079 1.14943 D8 -1.03832 0.00003 0.00000 0.06856 0.06869 -0.96963 D9 -3.10206 0.00019 0.00000 0.07539 0.07543 -3.02663 D10 0.14459 -0.00080 0.00000 -0.09261 -0.09252 0.05206 D11 -1.77097 -0.00119 0.00000 -0.05178 -0.05189 -1.82286 D12 1.90087 -0.00066 0.00000 -0.06519 -0.06552 1.83535 D13 1.93074 0.00023 0.00000 -0.04886 -0.04869 1.88205 D14 0.01519 -0.00016 0.00000 -0.00803 -0.00806 0.00713 D15 -2.59616 0.00038 0.00000 -0.02143 -0.02169 -2.61785 D16 -1.68864 -0.00023 0.00000 -0.06220 -0.06173 -1.75037 D17 2.67899 -0.00062 0.00000 -0.02137 -0.02110 2.65789 D18 0.06764 -0.00009 0.00000 -0.03478 -0.03473 0.03291 D19 1.90807 0.00021 0.00000 0.01818 0.01692 1.92499 D20 -1.22231 -0.00009 0.00000 0.00392 0.00283 -1.21949 D21 -0.01382 -0.00010 0.00000 -0.00123 -0.00094 -0.01476 D22 3.13898 -0.00041 0.00000 -0.01549 -0.01504 3.12395 D23 -2.70816 0.00059 0.00000 0.01276 0.01281 -2.69535 D24 0.44464 0.00028 0.00000 -0.00149 -0.00129 0.44336 D25 -1.74231 -0.00043 0.00000 -0.02260 -0.02313 -1.76544 D26 1.21953 -0.00032 0.00000 -0.01529 -0.01613 1.20340 D27 -0.01296 0.00009 0.00000 -0.00826 -0.00825 -0.02121 D28 2.94887 0.00021 0.00000 -0.00095 -0.00125 2.94763 D29 2.72271 -0.00023 0.00000 -0.00895 -0.00874 2.71397 D30 -0.59864 -0.00011 0.00000 -0.00164 -0.00174 -0.60038 D31 -1.13211 0.00040 0.00000 -0.01586 -0.01506 -1.14717 D32 3.04699 0.00011 0.00000 -0.01448 -0.01397 3.03303 D33 1.03181 0.00016 0.00000 -0.01318 -0.01269 1.01912 D34 0.57684 0.00042 0.00000 -0.00262 -0.00250 0.57434 D35 -1.52724 0.00013 0.00000 -0.00124 -0.00141 -1.52865 D36 2.74076 0.00019 0.00000 0.00006 -0.00014 2.74062 D37 -2.95031 0.00019 0.00000 -0.00349 -0.00319 -2.95350 D38 1.22880 -0.00009 0.00000 -0.00211 -0.00210 1.22670 D39 -0.78639 -0.00004 0.00000 -0.00081 -0.00082 -0.78721 D40 0.90364 0.00155 0.00000 0.08547 0.08545 0.98909 D41 2.87288 -0.00078 0.00000 0.06456 0.06468 2.93756 D42 -1.32095 0.00080 0.00000 0.07905 0.07893 -1.24202 D43 3.02539 0.00111 0.00000 0.07865 0.07880 3.10419 D44 -1.28855 -0.00122 0.00000 0.05774 0.05803 -1.23052 D45 0.80080 0.00036 0.00000 0.07223 0.07228 0.87308 D46 -1.20072 0.00103 0.00000 0.08153 0.08150 -1.11922 D47 0.76853 -0.00130 0.00000 0.06062 0.06073 0.82925 D48 2.85788 0.00027 0.00000 0.07510 0.07497 2.93286 D49 -1.16908 -0.00050 0.00000 -0.01997 -0.01917 -1.18825 D50 1.80194 -0.00028 0.00000 -0.01654 -0.01606 1.78588 D51 -2.96350 0.00002 0.00000 0.01430 0.01462 -2.94888 D52 0.00752 0.00025 0.00000 0.01772 0.01773 0.02525 D53 0.59788 0.00011 0.00000 0.00684 0.00694 0.60482 D54 -2.71429 0.00033 0.00000 0.01026 0.01005 -2.70423 D55 -3.00213 -0.00021 0.00000 -0.01896 -0.01938 -3.02151 D56 -0.99132 -0.00029 0.00000 -0.01697 -0.01738 -1.00869 D57 1.16188 -0.00021 0.00000 -0.00540 -0.00610 1.15579 D58 1.55253 -0.00054 0.00000 -0.02598 -0.02583 1.52670 D59 -2.71984 -0.00062 0.00000 -0.02399 -0.02383 -2.74367 D60 -0.56664 -0.00054 0.00000 -0.01242 -0.01255 -0.57919 D61 -1.18745 -0.00039 0.00000 -0.03253 -0.03249 -1.21994 D62 0.82336 -0.00048 0.00000 -0.03053 -0.03048 0.79288 D63 2.97656 -0.00039 0.00000 -0.01897 -0.01920 2.95736 D64 -0.01156 0.00026 0.00000 0.01435 0.01423 0.00268 D65 3.14113 0.00011 0.00000 0.00558 0.00523 -3.13683 D66 -1.98504 0.00060 0.00000 0.03079 0.03178 -1.95326 D67 1.16765 0.00045 0.00000 0.02201 0.02277 1.19042 D68 2.64234 -0.00037 0.00000 0.02236 0.02252 2.66486 D69 -0.48815 -0.00051 0.00000 0.01358 0.01351 -0.47464 D70 -0.00064 0.00021 0.00000 -0.00064 -0.00065 -0.00129 D71 -2.97211 0.00000 0.00000 -0.00431 -0.00402 -2.97613 D72 2.96163 0.00032 0.00000 0.00701 0.00668 2.96832 D73 -0.00985 0.00010 0.00000 0.00333 0.00332 -0.00653 D74 -0.00544 0.00001 0.00000 0.00844 0.00848 0.00304 D75 2.07486 0.00041 0.00000 0.01277 0.01294 2.08780 D76 -2.17262 0.00022 0.00000 0.00850 0.00870 -2.16392 D77 -2.10645 -0.00001 0.00000 0.02085 0.02072 -2.08573 D78 -0.02615 0.00039 0.00000 0.02518 0.02518 -0.00097 D79 2.00955 0.00020 0.00000 0.02091 0.02094 2.03049 D80 2.15089 0.00011 0.00000 0.01862 0.01848 2.16937 D81 -2.05200 0.00051 0.00000 0.02294 0.02294 -2.02906 D82 -0.01630 0.00032 0.00000 0.01867 0.01870 0.00240 D83 0.00650 0.00026 0.00000 0.01029 0.00989 0.01640 D84 3.13921 0.00053 0.00000 0.02161 0.02105 -3.12292 D85 0.00289 -0.00032 0.00000 -0.01514 -0.01483 -0.01194 D86 3.13566 -0.00019 0.00000 -0.00807 -0.00765 3.12801 Item Value Threshold Converged? Maximum Force 0.007809 0.000450 NO RMS Force 0.001324 0.000300 NO Maximum Displacement 0.253946 0.001800 NO RMS Displacement 0.049173 0.001200 NO Predicted change in Energy=-1.030542D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.215417 -1.009817 -0.380191 2 6 0 0.899997 -0.519762 -0.436516 3 6 0 -0.445416 1.759327 0.146363 4 6 0 -1.909860 0.164274 -0.022276 5 6 0 0.712543 0.409580 -1.458455 6 1 0 0.952873 0.157040 -2.501144 7 6 0 0.019215 1.585110 -1.156670 8 1 0 -0.286893 2.271310 -1.959364 9 1 0 -1.146433 2.576414 0.381937 10 1 0 1.274280 -1.532927 -0.657268 11 6 0 0.351866 1.233775 1.289134 12 1 0 1.090645 2.032411 1.580054 13 1 0 -0.308084 1.075714 2.185032 14 6 0 1.105363 -0.047473 0.961743 15 1 0 2.209442 0.132070 1.093471 16 1 0 0.826299 -0.857086 1.689784 17 6 0 -1.203892 -1.891646 0.820871 18 8 0 -1.864651 -1.239396 1.877986 19 6 0 -2.316347 0.008119 1.401796 20 8 0 -0.766914 -3.003983 1.067235 21 8 0 -2.928183 0.695110 2.203341 22 1 0 -2.497355 0.795030 -0.693881 23 1 0 -1.147512 -1.431957 -1.385314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.172166 0.000000 3 C 2.922041 2.710005 0.000000 4 C 1.410264 2.921437 2.171919 0.000000 5 C 2.625714 1.393978 2.395439 2.999964 0.000000 6 H 3.249843 2.173372 3.395855 3.786829 1.099425 7 C 2.976724 2.392672 1.394320 2.650840 1.397730 8 H 3.757891 3.393797 2.172865 3.290278 2.171595 9 H 3.666968 3.800532 1.102067 2.562153 3.396764 10 H 2.559103 1.102417 3.800278 3.663666 2.175036 11 C 3.205734 2.520556 1.489224 2.824718 2.891130 12 H 4.291345 3.258295 2.118850 3.880777 3.465412 13 H 3.428274 3.298108 2.154613 2.875521 3.841928 14 C 2.848317 1.490086 2.516800 3.178789 2.494105 15 H 3.899390 2.116693 3.254727 4.267854 2.971539 16 H 2.911482 2.154152 3.293178 3.385394 3.395407 17 C 1.490068 2.808814 3.789439 2.331543 3.763468 18 O 2.360841 3.676693 3.742337 2.362907 4.526907 19 C 2.328888 3.742047 2.853634 1.489161 4.185258 20 O 2.504574 3.348315 4.862148 3.539945 4.496700 21 O 3.537652 4.806216 3.395268 2.504425 5.171573 22 H 2.235898 3.651974 2.417919 1.092728 3.322137 23 H 1.092285 2.434053 3.608777 2.233159 2.618475 6 7 8 9 10 6 H 0.000000 7 C 2.172259 0.000000 8 H 2.510117 1.099496 0.000000 9 H 4.309595 2.169961 2.512685 0.000000 10 H 2.521739 3.398050 4.313344 4.881238 0.000000 11 C 3.985821 2.493201 3.469471 2.206940 3.506275 12 H 4.493570 2.972827 3.805544 2.595369 4.213190 13 H 4.939050 3.396113 4.313458 2.491201 4.169838 14 C 3.472270 2.886644 3.980954 3.505930 2.203702 15 H 3.807997 3.459993 4.486406 4.212244 2.590719 16 H 4.313739 3.836405 4.933796 4.170258 2.483164 17 C 4.459207 4.182641 5.089282 4.489936 2.907733 18 O 5.391220 4.553671 5.435037 4.161058 4.045560 19 C 5.093419 3.806245 4.531900 3.000825 4.416692 20 O 5.067845 5.159798 6.100773 5.635113 3.050309 21 O 6.122442 4.557294 5.175802 3.167246 5.550489 22 H 3.946809 2.677970 2.943975 2.481069 4.432375 23 H 2.860351 3.242872 3.845047 4.380664 2.530874 11 12 13 14 15 11 C 0.000000 12 H 1.126166 0.000000 13 H 1.123900 1.799364 0.000000 14 C 1.522018 2.169895 2.180784 0.000000 15 H 2.168554 2.258267 2.901708 1.126312 0.000000 16 H 2.181125 2.903638 2.295171 1.124008 1.801972 17 C 3.522486 4.608632 3.386537 2.958627 3.977510 18 O 3.372872 4.418966 2.806583 3.328838 4.369739 19 C 2.938415 3.967005 2.405481 3.450339 4.537973 20 O 4.388564 5.392474 4.254870 3.501071 4.323680 21 O 3.447412 4.281102 2.647661 4.285147 5.286210 22 H 3.498986 4.424436 3.627648 4.053452 5.078196 23 H 4.062873 5.079823 4.443020 3.535664 4.456422 16 17 18 19 20 16 H 0.000000 17 C 2.438647 0.000000 18 O 2.724480 1.406956 0.000000 19 C 3.272268 2.276870 1.409638 0.000000 20 O 2.745006 1.220221 2.230720 3.403738 0.000000 21 O 4.095019 3.402309 2.231427 1.220153 4.432280 22 H 4.411124 3.344509 3.339715 2.245853 4.530833 23 H 3.699005 2.254273 3.346714 3.347832 2.937877 21 22 23 21 O 0.000000 22 H 2.930783 0.000000 23 H 4.535818 2.694369 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.299200 0.714195 -1.094849 2 6 0 -1.326980 1.364850 0.189865 3 6 0 -1.415300 -1.341367 0.077106 4 6 0 0.286372 -0.695947 -1.108212 5 6 0 -2.284886 0.774659 -0.633095 6 1 0 -2.872395 1.379955 -1.338208 7 6 0 -2.330199 -0.621178 -0.689978 8 1 0 -2.958979 -1.126725 -1.436938 9 1 0 -1.295250 -2.426351 -0.074381 10 1 0 -1.126278 2.447461 0.135113 11 6 0 -0.994854 -0.817631 1.406283 12 1 0 -1.736323 -1.193054 2.166238 13 1 0 0.000335 -1.250247 1.698842 14 6 0 -0.943250 0.702253 1.468174 15 1 0 -1.661095 1.062094 2.257978 16 1 0 0.078860 1.041778 1.789742 17 6 0 1.440135 1.130678 -0.231650 18 8 0 2.079266 -0.016695 0.272901 19 6 0 1.413347 -1.145995 -0.245088 20 8 0 1.914030 2.201931 0.110082 21 8 0 1.861588 -2.229997 0.090757 22 1 0 -0.063203 -1.329031 -1.927393 23 1 0 -0.066254 1.365107 -1.892246 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2213217 0.8793828 0.6749815 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.4998213663 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Y3 Computational\Diels_Alder\exo_new_tsberny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999723 0.020154 0.000199 -0.012113 Ang= 2.69 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.503141571114E-01 A.U. after 15 cycles NFock= 14 Conv=0.49D-08 -V/T= 0.9989 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 -0.000288523 0.000099354 0.001918186 2 6 0.000391985 -0.000259790 0.000019966 3 6 0.000340165 0.000388388 -0.000288522 4 6 -0.000207310 -0.000922123 0.000006675 5 6 -0.000631979 0.000656569 0.000456867 6 1 0.000109997 0.000071812 0.000033348 7 6 -0.000077940 -0.000499378 -0.000226018 8 1 -0.000112330 -0.000113545 -0.000001177 9 1 -0.000099662 -0.000039333 0.000263961 10 1 -0.000045225 0.000142015 -0.000434258 11 6 0.000033059 -0.000267558 0.000210022 12 1 0.000002458 0.000075949 -0.000098687 13 1 0.000057126 -0.000019948 0.000068942 14 6 0.000023373 -0.000100141 -0.000129038 15 1 -0.000003331 -0.000239325 0.000144895 16 1 -0.000224241 0.000112766 -0.000050514 17 6 0.000683510 0.000185621 -0.002356052 18 8 -0.000558285 0.000909549 0.000612460 19 6 0.000093685 0.000510597 -0.000356273 20 8 0.000669538 -0.001031861 -0.000214442 21 8 -0.000668220 0.000727866 0.000334687 22 1 0.000458801 0.000085453 -0.000192331 23 1 0.000053348 -0.000472938 0.000277303 ------------------------------------------------------------------- Cartesian Forces: Max 0.002356052 RMS 0.000516387 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001794849 RMS 0.000293289 Search for a saddle point. Step number 39 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 18 19 25 26 27 35 36 37 38 39 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07100 0.00113 0.00373 0.00897 0.01040 Eigenvalues --- 0.01092 0.01291 0.01552 0.01826 0.02244 Eigenvalues --- 0.02600 0.02899 0.03110 0.03296 0.03481 Eigenvalues --- 0.03592 0.03813 0.03933 0.03997 0.04163 Eigenvalues --- 0.04342 0.04533 0.04755 0.04955 0.06344 Eigenvalues --- 0.06622 0.06882 0.07429 0.07953 0.08439 Eigenvalues --- 0.09525 0.09932 0.10087 0.10304 0.11713 Eigenvalues --- 0.12526 0.14342 0.15228 0.17947 0.24813 Eigenvalues --- 0.28248 0.30072 0.31154 0.34182 0.34693 Eigenvalues --- 0.38765 0.39739 0.39893 0.40050 0.40146 Eigenvalues --- 0.40540 0.41084 0.41123 0.41252 0.42775 Eigenvalues --- 0.44810 0.46409 0.47526 0.58251 0.80902 Eigenvalues --- 0.84265 0.95773 0.97145 Eigenvectors required to have negative eigenvalues: R1 R8 R15 D17 D15 1 0.57639 0.56574 0.16585 0.13879 -0.12651 D53 D29 D23 D30 D69 1 -0.12201 0.11998 -0.11761 0.11535 0.11527 RFO step: Lambda0=2.102432890D-07 Lambda=-3.87421009D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05337583 RMS(Int)= 0.00101084 Iteration 2 RMS(Cart)= 0.00134916 RMS(Int)= 0.00039027 Iteration 3 RMS(Cart)= 0.00000053 RMS(Int)= 0.00039027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.10480 -0.00016 0.00000 -0.00988 -0.00988 4.09492 R2 2.66501 -0.00014 0.00000 -0.00112 -0.00125 2.66377 R3 2.81582 -0.00155 0.00000 -0.01296 -0.01293 2.80289 R4 2.06412 -0.00007 0.00000 0.00161 0.00161 2.06573 R5 2.63424 -0.00002 0.00000 0.00139 0.00147 2.63571 R6 2.08327 -0.00006 0.00000 -0.00093 -0.00093 2.08234 R7 2.81586 -0.00003 0.00000 -0.00071 -0.00072 2.81513 R8 4.10433 -0.00007 0.00000 0.00233 0.00227 4.10660 R9 2.63488 -0.00018 0.00000 0.00000 -0.00002 2.63486 R10 2.08261 0.00009 0.00000 0.00040 0.00040 2.08300 R11 2.81422 0.00027 0.00000 0.00149 0.00154 2.81576 R12 2.81411 -0.00041 0.00000 -0.00238 -0.00241 2.81169 R13 2.06496 -0.00008 0.00000 -0.00098 -0.00098 2.06397 R14 2.07761 -0.00002 0.00000 0.00029 0.00029 2.07790 R15 2.64133 -0.00066 0.00000 -0.00367 -0.00360 2.63772 R16 2.07775 -0.00004 0.00000 -0.00012 -0.00012 2.07763 R17 2.12815 0.00003 0.00000 0.00004 0.00004 2.12818 R18 2.12386 0.00002 0.00000 0.00052 0.00052 2.12439 R19 2.87620 0.00014 0.00000 0.00026 0.00031 2.87651 R20 2.12842 -0.00002 0.00000 -0.00019 -0.00019 2.12823 R21 2.12407 -0.00006 0.00000 -0.00024 -0.00024 2.12382 R22 2.65876 0.00179 0.00000 0.01425 0.01427 2.67303 R23 2.30588 0.00114 0.00000 0.00159 0.00159 2.30748 R24 2.66383 0.00036 0.00000 -0.00022 -0.00023 2.66360 R25 2.30575 0.00096 0.00000 0.00216 0.00216 2.30792 A1 1.87372 0.00002 0.00000 0.00610 0.00412 1.87784 A2 1.71821 -0.00026 0.00000 0.03709 0.03782 1.75603 A3 1.57358 0.00002 0.00000 -0.02340 -0.02260 1.55098 A4 1.86705 0.00057 0.00000 0.00339 0.00332 1.87037 A5 2.19679 -0.00010 0.00000 0.00055 0.00061 2.19740 A6 2.10892 -0.00040 0.00000 -0.01182 -0.01182 2.09710 A7 1.60926 0.00001 0.00000 0.01905 0.01864 1.62790 A8 1.69964 -0.00002 0.00000 0.00365 0.00441 1.70406 A9 1.75320 -0.00012 0.00000 -0.01711 -0.01754 1.73566 A10 2.10780 -0.00009 0.00000 -0.00754 -0.00768 2.10012 A11 2.08881 -0.00003 0.00000 -0.00390 -0.00366 2.08515 A12 2.01795 0.00016 0.00000 0.00876 0.00872 2.02668 A13 1.63119 -0.00003 0.00000 -0.02222 -0.02258 1.60861 A14 1.70338 -0.00001 0.00000 -0.00467 -0.00391 1.69947 A15 1.73289 -0.00010 0.00000 0.01193 0.01141 1.74430 A16 2.09944 -0.00002 0.00000 0.00734 0.00720 2.10664 A17 2.08820 0.00005 0.00000 0.00230 0.00249 2.09069 A18 2.02435 0.00003 0.00000 -0.00335 -0.00344 2.02091 A19 1.87454 0.00000 0.00000 0.00024 -0.00155 1.87299 A20 1.86483 0.00044 0.00000 0.00382 0.00391 1.86874 A21 2.20102 -0.00019 0.00000 -0.00281 -0.00287 2.19814 A22 1.75871 -0.00030 0.00000 -0.03773 -0.03704 1.72167 A23 1.55711 0.00005 0.00000 0.01125 0.01212 1.56923 A24 2.09615 -0.00016 0.00000 0.01091 0.01072 2.10687 A25 2.10917 -0.00009 0.00000 -0.00229 -0.00222 2.10696 A26 2.05909 0.00021 0.00000 0.00498 0.00485 2.06394 A27 2.10179 -0.00012 0.00000 -0.00203 -0.00203 2.09976 A28 2.06253 0.00005 0.00000 -0.00099 -0.00121 2.06132 A29 2.10773 -0.00001 0.00000 0.00027 0.00039 2.10812 A30 2.10060 -0.00003 0.00000 0.00069 0.00074 2.10134 A31 1.87462 -0.00002 0.00000 -0.00193 -0.00190 1.87272 A32 1.92512 0.00007 0.00000 -0.00135 -0.00128 1.92384 A33 1.97910 -0.00011 0.00000 0.00407 0.00390 1.98300 A34 1.85357 -0.00001 0.00000 0.00139 0.00136 1.85493 A35 1.90475 0.00003 0.00000 0.00007 0.00038 1.90513 A36 1.92173 0.00003 0.00000 -0.00236 -0.00255 1.91918 A37 1.98278 -0.00003 0.00000 -0.00183 -0.00210 1.98069 A38 1.87064 0.00001 0.00000 0.00163 0.00171 1.87236 A39 1.92334 0.00003 0.00000 0.00237 0.00245 1.92579 A40 1.90281 0.00002 0.00000 0.00286 0.00317 1.90597 A41 1.92208 -0.00001 0.00000 -0.00260 -0.00274 1.91935 A42 1.85713 -0.00002 0.00000 -0.00233 -0.00238 1.85476 A43 1.90459 -0.00058 0.00000 -0.00386 -0.00387 1.90073 A44 2.35321 -0.00029 0.00000 0.00089 0.00088 2.35409 A45 2.02538 0.00087 0.00000 0.00296 0.00295 2.02833 A46 1.88278 0.00018 0.00000 0.00151 0.00148 1.88426 A47 1.90538 -0.00061 0.00000 -0.00491 -0.00501 1.90037 A48 2.35469 -0.00011 0.00000 -0.00398 -0.00394 2.35076 A49 2.02311 0.00072 0.00000 0.00890 0.00895 2.03206 D1 -1.08341 0.00031 0.00000 0.08922 0.08935 -0.99405 D2 3.08072 0.00040 0.00000 0.09309 0.09315 -3.10932 D3 1.02372 0.00026 0.00000 0.08709 0.08712 1.11084 D4 -3.01779 -0.00021 0.00000 0.06936 0.06920 -2.94859 D5 1.14634 -0.00012 0.00000 0.07323 0.07300 1.21933 D6 -0.91066 -0.00026 0.00000 0.06723 0.06697 -0.84370 D7 1.14943 0.00022 0.00000 0.08200 0.08212 1.23155 D8 -0.96963 0.00031 0.00000 0.08587 0.08592 -0.88371 D9 -3.02663 0.00017 0.00000 0.07987 0.07988 -2.94675 D10 0.05206 -0.00011 0.00000 -0.09724 -0.09738 -0.04531 D11 -1.82286 0.00004 0.00000 -0.05642 -0.05670 -1.87956 D12 1.83535 -0.00013 0.00000 -0.08346 -0.08394 1.75141 D13 1.88205 -0.00017 0.00000 -0.05186 -0.05171 1.83033 D14 0.00713 -0.00002 0.00000 -0.01104 -0.01104 -0.00392 D15 -2.61785 -0.00019 0.00000 -0.03808 -0.03828 -2.65613 D16 -1.75037 -0.00011 0.00000 -0.07142 -0.07105 -1.82142 D17 2.65789 0.00004 0.00000 -0.03059 -0.03038 2.62751 D18 0.03291 -0.00013 0.00000 -0.05764 -0.05762 -0.02470 D19 1.92499 0.00010 0.00000 0.02558 0.02449 1.94948 D20 -1.21949 0.00014 0.00000 0.01882 0.01794 -1.20155 D21 -0.01476 0.00002 0.00000 0.00377 0.00396 -0.01080 D22 3.12395 0.00006 0.00000 -0.00299 -0.00259 3.12136 D23 -2.69535 -0.00012 0.00000 0.01825 0.01810 -2.67725 D24 0.44336 -0.00007 0.00000 0.01148 0.01155 0.45491 D25 -1.76544 -0.00008 0.00000 -0.01587 -0.01640 -1.78184 D26 1.20340 -0.00009 0.00000 -0.01169 -0.01259 1.19081 D27 -0.02121 -0.00010 0.00000 -0.00103 -0.00109 -0.02230 D28 2.94763 -0.00011 0.00000 0.00315 0.00272 2.95035 D29 2.71397 0.00005 0.00000 -0.00661 -0.00638 2.70759 D30 -0.60038 0.00004 0.00000 -0.00242 -0.00257 -0.60295 D31 -1.14717 -0.00012 0.00000 0.00228 0.00304 -1.14413 D32 3.03303 -0.00013 0.00000 -0.00131 -0.00081 3.03222 D33 1.01912 -0.00013 0.00000 -0.00067 -0.00022 1.01890 D34 0.57434 -0.00018 0.00000 0.01340 0.01350 0.58784 D35 -1.52865 -0.00020 0.00000 0.00982 0.00965 -1.51901 D36 2.74062 -0.00020 0.00000 0.01045 0.01024 2.75086 D37 -2.95350 -0.00009 0.00000 0.00460 0.00487 -2.94863 D38 1.22670 -0.00010 0.00000 0.00102 0.00101 1.22771 D39 -0.78721 -0.00010 0.00000 0.00165 0.00160 -0.78561 D40 0.98909 0.00003 0.00000 0.08662 0.08639 1.07548 D41 2.93756 0.00040 0.00000 0.07532 0.07528 3.01284 D42 -1.24202 0.00021 0.00000 0.08524 0.08511 -1.15691 D43 3.10419 0.00000 0.00000 0.08912 0.08904 -3.08996 D44 -1.23052 0.00037 0.00000 0.07783 0.07793 -1.15259 D45 0.87308 0.00018 0.00000 0.08774 0.08776 0.96084 D46 -1.11922 0.00000 0.00000 0.08728 0.08715 -1.03207 D47 0.82925 0.00037 0.00000 0.07599 0.07604 0.90529 D48 2.93286 0.00019 0.00000 0.08590 0.08587 3.01872 D49 -1.18825 -0.00002 0.00000 -0.01238 -0.01146 -1.19972 D50 1.78588 -0.00002 0.00000 -0.01250 -0.01194 1.77394 D51 -2.94888 0.00002 0.00000 0.00529 0.00570 -2.94318 D52 0.02525 0.00002 0.00000 0.00518 0.00523 0.03047 D53 0.60482 -0.00015 0.00000 -0.01130 -0.01119 0.59363 D54 -2.70423 -0.00014 0.00000 -0.01141 -0.01167 -2.71590 D55 -3.02151 0.00000 0.00000 0.00537 0.00484 -3.01667 D56 -1.00869 0.00002 0.00000 0.00523 0.00473 -1.00396 D57 1.15579 0.00004 0.00000 0.00409 0.00326 1.15905 D58 1.52670 0.00009 0.00000 0.02378 0.02396 1.55066 D59 -2.74367 0.00011 0.00000 0.02364 0.02385 -2.71982 D60 -0.57919 0.00012 0.00000 0.02250 0.02238 -0.55681 D61 -1.21994 -0.00006 0.00000 0.00549 0.00550 -1.21444 D62 0.79288 -0.00004 0.00000 0.00536 0.00539 0.79827 D63 2.95736 -0.00002 0.00000 0.00421 0.00392 2.96127 D64 0.00268 0.00002 0.00000 0.01504 0.01477 0.01745 D65 -3.13683 0.00005 0.00000 0.01256 0.01209 -3.12474 D66 -1.95326 -0.00001 0.00000 0.02876 0.02993 -1.92333 D67 1.19042 0.00002 0.00000 0.02628 0.02725 1.21767 D68 2.66486 0.00015 0.00000 0.03543 0.03561 2.70047 D69 -0.47464 0.00018 0.00000 0.03296 0.03293 -0.44172 D70 -0.00129 0.00008 0.00000 0.00044 0.00045 -0.00084 D71 -2.97613 0.00007 0.00000 0.00059 0.00096 -2.97517 D72 2.96832 0.00007 0.00000 0.00458 0.00422 2.97253 D73 -0.00653 0.00006 0.00000 0.00473 0.00473 -0.00180 D74 0.00304 0.00001 0.00000 -0.02343 -0.02343 -0.02039 D75 2.08780 0.00002 0.00000 -0.02055 -0.02041 2.06739 D76 -2.16392 0.00000 0.00000 -0.02318 -0.02300 -2.18692 D77 -2.08573 0.00008 0.00000 -0.02366 -0.02381 -2.10954 D78 -0.00097 0.00009 0.00000 -0.02078 -0.02079 -0.02176 D79 2.03049 0.00007 0.00000 -0.02341 -0.02338 2.00711 D80 2.16937 0.00005 0.00000 -0.02403 -0.02422 2.14514 D81 -2.02906 0.00006 0.00000 -0.02115 -0.02120 -2.05026 D82 0.00240 0.00004 0.00000 -0.02378 -0.02378 -0.02139 D83 0.01640 -0.00001 0.00000 0.00570 0.00535 0.02175 D84 -3.12292 -0.00004 0.00000 0.01104 0.01053 -3.11240 D85 -0.01194 0.00000 0.00000 -0.01263 -0.01223 -0.02417 D86 3.12801 -0.00003 0.00000 -0.01069 -0.01011 3.11790 Item Value Threshold Converged? Maximum Force 0.001795 0.000450 NO RMS Force 0.000293 0.000300 YES Maximum Displacement 0.221160 0.001800 NO RMS Displacement 0.053384 0.001200 NO Predicted change in Energy=-2.283375D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.193959 -1.029815 -0.347094 2 6 0 0.907024 -0.514110 -0.471724 3 6 0 -0.447166 1.744666 0.179533 4 6 0 -1.906073 0.151429 -0.056330 5 6 0 0.696085 0.438974 -1.467958 6 1 0 0.926144 0.213062 -2.519202 7 6 0 -0.000129 1.601590 -1.133397 8 1 0 -0.322797 2.301820 -1.917181 9 1 0 -1.154822 2.545694 0.448962 10 1 0 1.288313 -1.514942 -0.730937 11 6 0 0.361101 1.189325 1.301368 12 1 0 1.087895 1.989047 1.618404 13 1 0 -0.295487 0.989308 2.191682 14 6 0 1.133282 -0.069362 0.931923 15 1 0 2.236478 0.125549 1.047340 16 1 0 0.883124 -0.897579 1.649266 17 6 0 -1.199382 -1.858254 0.883199 18 8 0 -1.897832 -1.165111 1.899346 19 6 0 -2.358823 0.051690 1.357483 20 8 0 -0.759014 -2.956630 1.184268 21 8 0 -3.010240 0.766633 2.103190 22 1 0 -2.454854 0.762819 -0.776025 23 1 0 -1.113303 -1.504567 -1.328446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.166936 0.000000 3 C 2.921092 2.712938 0.000000 4 C 1.409605 2.920446 2.173119 0.000000 5 C 2.643094 1.394757 2.392924 2.974324 0.000000 6 H 3.279883 2.172858 3.393370 3.753796 1.099579 7 C 2.994627 2.395188 1.394309 2.625959 1.395823 8 H 3.784691 3.395772 2.173039 3.254798 2.170280 9 H 3.663263 3.802798 1.102277 2.559727 3.396868 10 H 2.558195 1.101924 3.803405 3.665514 2.170650 11 C 3.171785 2.518645 1.490038 2.839128 2.888669 12 H 4.264219 3.266060 2.118132 3.891711 3.475899 13 H 3.365931 3.286339 2.154604 2.889566 3.831325 14 C 2.823899 1.489704 2.520834 3.203603 2.491782 15 H 3.879073 2.117585 3.252164 4.287130 2.966104 16 H 2.883958 2.155508 3.303218 3.433525 3.396828 17 C 1.483226 2.842443 3.747267 2.328294 3.794468 18 O 2.358014 3.730011 3.678178 2.357544 4.543152 19 C 2.330695 3.785747 2.812146 1.487883 4.179183 20 O 2.499373 3.388789 4.817564 3.537635 4.547718 21 O 3.539772 4.859571 3.350574 2.502236 5.157257 22 H 2.233242 3.609068 2.430623 1.092208 3.242232 23 H 1.093137 2.407633 3.643522 2.233627 2.659078 6 7 8 9 10 6 H 0.000000 7 C 2.169434 0.000000 8 H 2.507028 1.099433 0.000000 9 H 4.310636 2.174513 2.519995 0.000000 10 H 2.512977 3.396296 4.309353 4.883629 0.000000 11 C 3.983605 2.495702 3.473387 2.205528 3.507569 12 H 4.505559 2.984347 3.819455 2.589831 4.223448 13 H 4.928221 3.393859 4.313490 2.489552 4.161897 14 C 3.468851 2.888295 3.982469 3.508160 2.208809 15 H 3.800638 3.454956 4.480449 4.209046 2.598556 16 H 4.314104 3.843071 4.940642 4.177330 2.492123 17 C 4.514924 4.180357 5.090849 4.425529 2.985285 18 O 5.421970 4.522548 5.391310 4.052870 4.146358 19 C 5.083870 3.764321 4.464517 2.914633 4.485246 20 O 5.157751 5.169608 6.120504 5.565331 3.152463 21 O 6.096561 4.498156 5.073709 3.056812 5.631644 22 H 3.843442 2.618573 2.866432 2.523751 4.381955 23 H 2.920187 3.305361 3.931932 4.423293 2.474850 11 12 13 14 15 11 C 0.000000 12 H 1.126187 0.000000 13 H 1.124177 1.800520 0.000000 14 C 1.522184 2.170337 2.179255 0.000000 15 H 2.170987 2.262296 2.909715 1.126211 0.000000 16 H 2.179153 2.894045 2.289908 1.123879 1.800187 17 C 3.449306 4.535845 3.261559 2.940040 3.970837 18 O 3.317186 4.352265 2.700832 3.365149 4.414095 19 C 2.948788 3.962486 2.415031 3.520022 4.606347 20 O 4.296197 5.297100 4.098800 3.461326 4.300179 21 O 3.491064 4.303954 2.725307 4.386288 5.390162 22 H 3.525205 4.448370 3.677152 4.060090 5.073398 23 H 4.043123 5.072922 4.390847 3.495172 4.418446 16 17 18 19 20 16 H 0.000000 17 C 2.417971 0.000000 18 O 2.804965 1.414508 0.000000 19 C 3.390645 2.284105 1.409516 0.000000 20 O 2.674421 1.221064 2.240040 3.411654 0.000000 21 O 4.258395 3.414325 2.238446 1.221297 4.446923 22 H 4.447589 3.346529 3.344368 2.250951 4.533533 23 H 3.636058 2.241401 3.339065 3.344768 2.923652 21 22 23 21 O 0.000000 22 H 2.932293 0.000000 23 H 4.531318 2.691834 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.288088 0.699027 -1.099340 2 6 0 -1.405773 1.344500 0.088015 3 6 0 -1.334450 -1.365950 0.179731 4 6 0 0.299966 -0.710517 -1.093665 5 6 0 -2.321879 0.633881 -0.687304 6 1 0 -2.943589 1.148035 -1.434429 7 6 0 -2.286049 -0.760686 -0.640156 8 1 0 -2.879900 -1.356689 -1.347881 9 1 0 -1.140670 -2.448968 0.112386 10 1 0 -1.279622 2.429820 -0.054829 11 6 0 -0.939497 -0.715141 1.460618 12 1 0 -1.644844 -1.086292 2.256249 13 1 0 0.087802 -1.052997 1.767678 14 6 0 -0.994257 0.805354 1.414361 15 1 0 -1.742905 1.172288 2.171486 16 1 0 -0.001473 1.234666 1.719606 17 6 0 1.410808 1.149675 -0.241216 18 8 0 2.073573 0.014007 0.280161 19 6 0 1.437530 -1.134260 -0.233323 20 8 0 1.863742 2.235653 0.085126 21 8 0 1.906847 -2.211032 0.101146 22 1 0 -0.065891 -1.357974 -1.893581 23 1 0 -0.069124 1.333777 -1.914471 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2182795 0.8820730 0.6751976 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5614286124 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Y3 Computational\Diels_Alder\exo_new_tsberny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999666 0.021660 -0.000009 -0.014075 Ang= 2.96 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.503085739473E-01 A.U. after 15 cycles NFock= 14 Conv=0.55D-08 -V/T= 0.9989 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 0.000037919 0.000968680 -0.004126273 2 6 0.000182423 0.000957478 0.000142381 3 6 -0.000226778 -0.000551070 0.000080951 4 6 -0.000034818 0.000634725 0.000355671 5 6 0.000513273 -0.001113188 -0.000673830 6 1 0.000019635 -0.000070935 -0.000014623 7 6 -0.000125109 0.000869650 0.000679394 8 1 -0.000074270 0.000072756 -0.000024474 9 1 0.000191452 0.000187712 -0.000232947 10 1 0.000094500 -0.000164193 0.000324970 11 6 0.000089991 0.000253776 -0.000116291 12 1 0.000007156 -0.000041581 -0.000013897 13 1 -0.000007587 0.000066851 -0.000043617 14 6 0.000104877 -0.000087952 0.000118902 15 1 -0.000017626 0.000083723 0.000044931 16 1 -0.000002634 -0.000112173 -0.000059262 17 6 -0.001404637 -0.000759835 0.004699112 18 8 0.000865135 -0.001650337 -0.001105958 19 6 0.000224198 -0.000086149 0.000309570 20 8 -0.000852193 0.001948906 0.000417166 21 8 0.001042732 -0.001564013 -0.000641766 22 1 -0.000386357 -0.000003545 0.000086838 23 1 -0.000241281 0.000160713 -0.000206951 ------------------------------------------------------------------- Cartesian Forces: Max 0.004699112 RMS 0.000946881 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003393373 RMS 0.000516340 Search for a saddle point. Step number 40 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 19 24 25 26 27 29 36 37 39 40 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07097 0.00154 0.00383 0.00891 0.01041 Eigenvalues --- 0.01064 0.01303 0.01472 0.01833 0.02258 Eigenvalues --- 0.02601 0.02887 0.03095 0.03328 0.03504 Eigenvalues --- 0.03597 0.03823 0.03935 0.04051 0.04169 Eigenvalues --- 0.04336 0.04522 0.04768 0.04944 0.06347 Eigenvalues --- 0.06629 0.06871 0.07426 0.07941 0.08441 Eigenvalues --- 0.09545 0.10045 0.10094 0.10314 0.11766 Eigenvalues --- 0.12577 0.14350 0.15245 0.17981 0.24925 Eigenvalues --- 0.28365 0.30239 0.31408 0.34217 0.34755 Eigenvalues --- 0.38773 0.39743 0.39896 0.40051 0.40152 Eigenvalues --- 0.40558 0.41087 0.41133 0.41263 0.42785 Eigenvalues --- 0.44805 0.46427 0.47521 0.58274 0.81000 Eigenvalues --- 0.84564 0.95799 0.97257 Eigenvectors required to have negative eigenvalues: R1 R8 R15 D17 D15 1 -0.57726 -0.56465 -0.16469 -0.14079 0.12518 D53 D29 D23 D69 D30 1 0.12290 -0.11836 0.11817 -0.11476 -0.11468 RFO step: Lambda0=1.186791389D-06 Lambda=-2.20123186D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02097904 RMS(Int)= 0.00016052 Iteration 2 RMS(Cart)= 0.00021278 RMS(Int)= 0.00005982 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005982 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.09492 0.00054 0.00000 0.00525 0.00526 4.10018 R2 2.66377 -0.00023 0.00000 0.00047 0.00047 2.66423 R3 2.80289 0.00339 0.00000 0.01083 0.01083 2.81372 R4 2.06573 0.00010 0.00000 -0.00093 -0.00093 2.06480 R5 2.63571 -0.00006 0.00000 -0.00079 -0.00078 2.63493 R6 2.08234 0.00011 0.00000 0.00060 0.00060 2.08294 R7 2.81513 -0.00005 0.00000 0.00026 0.00026 2.81539 R8 4.10660 0.00025 0.00000 -0.00291 -0.00293 4.10367 R9 2.63486 -0.00009 0.00000 0.00011 0.00012 2.63498 R10 2.08300 -0.00004 0.00000 -0.00006 -0.00006 2.08294 R11 2.81576 -0.00022 0.00000 -0.00064 -0.00064 2.81512 R12 2.81169 0.00022 0.00000 -0.00003 -0.00003 2.81166 R13 2.06397 0.00013 0.00000 0.00068 0.00068 2.06466 R14 2.07790 0.00003 0.00000 -0.00020 -0.00020 2.07771 R15 2.63772 0.00108 0.00000 0.00182 0.00184 2.63956 R16 2.07763 0.00009 0.00000 0.00008 0.00008 2.07770 R17 2.12818 -0.00003 0.00000 -0.00005 -0.00005 2.12813 R18 2.12439 -0.00004 0.00000 -0.00026 -0.00026 2.12412 R19 2.87651 -0.00021 0.00000 -0.00016 -0.00017 2.87635 R20 2.12823 0.00000 0.00000 -0.00006 -0.00006 2.12817 R21 2.12382 0.00005 0.00000 0.00017 0.00017 2.12399 R22 2.67303 -0.00318 0.00000 -0.01065 -0.01066 2.66238 R23 2.30748 -0.00196 0.00000 -0.00111 -0.00111 2.30637 R24 2.66360 -0.00053 0.00000 0.00063 0.00063 2.66422 R25 2.30792 -0.00186 0.00000 -0.00158 -0.00158 2.30634 A1 1.87784 -0.00001 0.00000 -0.00185 -0.00218 1.87566 A2 1.75603 0.00034 0.00000 -0.01602 -0.01593 1.74010 A3 1.55098 0.00000 0.00000 0.01266 0.01277 1.56376 A4 1.87037 -0.00099 0.00000 -0.00367 -0.00368 1.86668 A5 2.19740 0.00033 0.00000 0.00134 0.00134 2.19874 A6 2.09710 0.00056 0.00000 0.00414 0.00417 2.10127 A7 1.62790 -0.00014 0.00000 -0.00767 -0.00774 1.62016 A8 1.70406 0.00003 0.00000 -0.00161 -0.00149 1.70257 A9 1.73566 0.00014 0.00000 0.00658 0.00652 1.74218 A10 2.10012 0.00007 0.00000 0.00277 0.00276 2.10288 A11 2.08515 0.00021 0.00000 0.00314 0.00317 2.08832 A12 2.02668 -0.00029 0.00000 -0.00467 -0.00468 2.02200 A13 1.60861 -0.00005 0.00000 0.00849 0.00843 1.61705 A14 1.69947 0.00006 0.00000 0.00220 0.00232 1.70179 A15 1.74430 0.00014 0.00000 -0.00185 -0.00193 1.74237 A16 2.10664 0.00000 0.00000 -0.00320 -0.00323 2.10341 A17 2.09069 0.00003 0.00000 -0.00134 -0.00133 2.08936 A18 2.02091 -0.00009 0.00000 0.00104 0.00102 2.02192 A19 1.87299 0.00002 0.00000 0.00193 0.00166 1.87466 A20 1.86874 -0.00059 0.00000 -0.00115 -0.00114 1.86760 A21 2.19814 0.00021 0.00000 0.00040 0.00038 2.19853 A22 1.72167 0.00034 0.00000 0.01377 0.01386 1.73553 A23 1.56923 -0.00008 0.00000 -0.00409 -0.00396 1.56527 A24 2.10687 0.00027 0.00000 -0.00443 -0.00447 2.10240 A25 2.10696 0.00013 0.00000 0.00111 0.00113 2.10808 A26 2.06394 -0.00038 0.00000 -0.00246 -0.00249 2.06145 A27 2.09976 0.00027 0.00000 0.00141 0.00142 2.10118 A28 2.06132 -0.00004 0.00000 0.00021 0.00018 2.06150 A29 2.10812 -0.00005 0.00000 -0.00048 -0.00047 2.10765 A30 2.10134 0.00009 0.00000 0.00004 0.00004 2.10138 A31 1.87272 0.00004 0.00000 0.00041 0.00042 1.87315 A32 1.92384 -0.00013 0.00000 -0.00007 -0.00004 1.92380 A33 1.98300 0.00012 0.00000 -0.00146 -0.00151 1.98149 A34 1.85493 0.00002 0.00000 0.00020 0.00019 1.85512 A35 1.90513 -0.00003 0.00000 -0.00038 -0.00033 1.90480 A36 1.91918 -0.00002 0.00000 0.00136 0.00134 1.92052 A37 1.98069 0.00001 0.00000 0.00030 0.00024 1.98093 A38 1.87236 0.00002 0.00000 0.00051 0.00053 1.87288 A39 1.92579 -0.00005 0.00000 -0.00140 -0.00138 1.92441 A40 1.90597 0.00000 0.00000 -0.00103 -0.00098 1.90499 A41 1.91935 0.00000 0.00000 0.00124 0.00123 1.92057 A42 1.85476 0.00001 0.00000 0.00036 0.00035 1.85511 A43 1.90073 0.00070 0.00000 0.00277 0.00277 1.90350 A44 2.35409 0.00069 0.00000 -0.00045 -0.00045 2.35364 A45 2.02833 -0.00140 0.00000 -0.00228 -0.00229 2.02604 A46 1.88426 -0.00026 0.00000 -0.00076 -0.00077 1.88349 A47 1.90037 0.00114 0.00000 0.00297 0.00296 1.90333 A48 2.35076 0.00022 0.00000 0.00344 0.00344 2.35420 A49 2.03206 -0.00136 0.00000 -0.00641 -0.00640 2.02565 D1 -0.99405 -0.00049 0.00000 -0.03637 -0.03634 -1.03039 D2 -3.10932 -0.00054 0.00000 -0.03750 -0.03748 3.13639 D3 1.11084 -0.00028 0.00000 -0.03380 -0.03379 1.07704 D4 -2.94859 0.00046 0.00000 -0.02503 -0.02506 -2.97365 D5 1.21933 0.00041 0.00000 -0.02616 -0.02621 1.19313 D6 -0.84370 0.00067 0.00000 -0.02246 -0.02251 -0.86621 D7 1.23155 -0.00015 0.00000 -0.03047 -0.03043 1.20112 D8 -0.88371 -0.00019 0.00000 -0.03159 -0.03157 -0.91528 D9 -2.94675 0.00006 0.00000 -0.02790 -0.02788 -2.97463 D10 -0.04531 0.00017 0.00000 0.03874 0.03873 -0.00659 D11 -1.87956 0.00002 0.00000 0.02298 0.02294 -1.85662 D12 1.75141 0.00018 0.00000 0.03508 0.03501 1.78642 D13 1.83033 0.00012 0.00000 0.01826 0.01828 1.84862 D14 -0.00392 -0.00003 0.00000 0.00249 0.00250 -0.00142 D15 -2.65613 0.00014 0.00000 0.01459 0.01457 -2.64156 D16 -1.82142 0.00002 0.00000 0.02286 0.02292 -1.79851 D17 2.62751 -0.00013 0.00000 0.00709 0.00713 2.63464 D18 -0.02470 0.00003 0.00000 0.01919 0.01920 -0.00550 D19 1.94948 -0.00013 0.00000 -0.00834 -0.00847 1.94101 D20 -1.20155 -0.00009 0.00000 -0.00218 -0.00229 -1.20384 D21 -0.01080 0.00007 0.00000 0.00148 0.00150 -0.00930 D22 3.12136 0.00011 0.00000 0.00764 0.00769 3.12905 D23 -2.67725 0.00021 0.00000 -0.00201 -0.00201 -2.67927 D24 0.45491 0.00025 0.00000 0.00415 0.00417 0.45908 D25 -1.78184 0.00007 0.00000 0.00478 0.00470 -1.77714 D26 1.19081 0.00015 0.00000 0.00537 0.00523 1.19605 D27 -0.02230 0.00003 0.00000 -0.00128 -0.00129 -0.02359 D28 2.95035 0.00011 0.00000 -0.00069 -0.00076 2.94959 D29 2.70759 -0.00005 0.00000 0.00108 0.00112 2.70870 D30 -0.60295 0.00003 0.00000 0.00167 0.00165 -0.60129 D31 -1.14413 0.00011 0.00000 -0.00550 -0.00539 -1.14952 D32 3.03222 0.00009 0.00000 -0.00475 -0.00468 3.02754 D33 1.01890 0.00008 0.00000 -0.00473 -0.00467 1.01424 D34 0.58784 0.00009 0.00000 -0.00978 -0.00976 0.57808 D35 -1.51901 0.00006 0.00000 -0.00902 -0.00905 -1.52805 D36 2.75086 0.00006 0.00000 -0.00900 -0.00904 2.74183 D37 -2.94863 0.00008 0.00000 -0.00589 -0.00585 -2.95449 D38 1.22771 0.00006 0.00000 -0.00514 -0.00514 1.22257 D39 -0.78561 0.00006 0.00000 -0.00512 -0.00513 -0.79073 D40 1.07548 0.00004 0.00000 -0.03350 -0.03354 1.04193 D41 3.01284 -0.00046 0.00000 -0.02880 -0.02879 2.98405 D42 -1.15691 -0.00016 0.00000 -0.03278 -0.03280 -1.18971 D43 -3.08996 0.00004 0.00000 -0.03500 -0.03502 -3.12498 D44 -1.15259 -0.00046 0.00000 -0.03029 -0.03027 -1.18286 D45 0.96084 -0.00016 0.00000 -0.03428 -0.03427 0.92657 D46 -1.03207 -0.00001 0.00000 -0.03377 -0.03380 -1.06588 D47 0.90529 -0.00050 0.00000 -0.02907 -0.02905 0.87624 D48 3.01872 -0.00021 0.00000 -0.03305 -0.03306 2.98567 D49 -1.19972 -0.00007 0.00000 0.00288 0.00302 -1.19670 D50 1.77394 -0.00007 0.00000 0.00129 0.00138 1.77531 D51 -2.94318 -0.00011 0.00000 -0.00442 -0.00435 -2.94753 D52 0.03047 -0.00011 0.00000 -0.00601 -0.00600 0.02448 D53 0.59363 0.00007 0.00000 0.00555 0.00557 0.59920 D54 -2.71590 0.00007 0.00000 0.00397 0.00392 -2.71198 D55 -3.01667 -0.00003 0.00000 -0.00641 -0.00649 -3.02316 D56 -1.00396 -0.00006 0.00000 -0.00598 -0.00606 -1.01002 D57 1.15905 -0.00010 0.00000 -0.00531 -0.00544 1.15361 D58 1.55066 -0.00007 0.00000 -0.01497 -0.01494 1.53572 D59 -2.71982 -0.00010 0.00000 -0.01454 -0.01450 -2.73432 D60 -0.55681 -0.00014 0.00000 -0.01387 -0.01389 -0.57070 D61 -1.21444 0.00009 0.00000 -0.00457 -0.00457 -1.21900 D62 0.79827 0.00006 0.00000 -0.00414 -0.00413 0.79414 D63 2.96127 0.00002 0.00000 -0.00347 -0.00351 2.95776 D64 0.01745 -0.00002 0.00000 -0.00572 -0.00576 0.01168 D65 -3.12474 0.00006 0.00000 -0.00295 -0.00303 -3.12777 D66 -1.92333 -0.00001 0.00000 -0.01284 -0.01267 -1.93600 D67 1.21767 0.00007 0.00000 -0.01008 -0.00993 1.20774 D68 2.70047 -0.00018 0.00000 -0.01550 -0.01546 2.68501 D69 -0.44172 -0.00010 0.00000 -0.01273 -0.01273 -0.45444 D70 -0.00084 -0.00008 0.00000 0.00057 0.00057 -0.00027 D71 -2.97517 -0.00006 0.00000 0.00221 0.00226 -2.97291 D72 2.97253 -0.00001 0.00000 0.00113 0.00108 2.97361 D73 -0.00180 0.00000 0.00000 0.00277 0.00277 0.00097 D74 -0.02039 0.00008 0.00000 0.01568 0.01568 -0.00471 D75 2.06739 0.00012 0.00000 0.01580 0.01582 2.08321 D76 -2.18692 0.00014 0.00000 0.01634 0.01637 -2.17055 D77 -2.10954 -0.00003 0.00000 0.01637 0.01634 -2.09320 D78 -0.02176 0.00001 0.00000 0.01649 0.01649 -0.00528 D79 2.00711 0.00003 0.00000 0.01703 0.01704 2.02415 D80 2.14514 -0.00002 0.00000 0.01558 0.01555 2.16069 D81 -2.05026 0.00002 0.00000 0.01570 0.01569 -2.03457 D82 -0.02139 0.00004 0.00000 0.01624 0.01624 -0.00515 D83 0.02175 -0.00009 0.00000 -0.00510 -0.00514 0.01661 D84 -3.11240 -0.00013 0.00000 -0.00997 -0.01002 -3.12242 D85 -0.02417 0.00005 0.00000 0.00661 0.00667 -0.01750 D86 3.11790 -0.00001 0.00000 0.00441 0.00451 3.12241 Item Value Threshold Converged? Maximum Force 0.003393 0.000450 NO RMS Force 0.000516 0.000300 NO Maximum Displacement 0.076983 0.001800 NO RMS Displacement 0.020987 0.001200 NO Predicted change in Energy=-1.125951D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.202717 -1.022074 -0.362753 2 6 0 0.904785 -0.515162 -0.458459 3 6 0 -0.446993 1.749838 0.167236 4 6 0 -1.907470 0.156734 -0.044289 5 6 0 0.702896 0.428698 -1.464723 6 1 0 0.939439 0.193634 -2.512406 7 6 0 0.006537 1.595814 -1.142291 8 1 0 -0.312366 2.289887 -1.933117 9 1 0 -1.151405 2.557738 0.424226 10 1 0 1.284620 -1.520607 -0.702892 11 6 0 0.359235 1.207496 1.296423 12 1 0 1.093011 2.006526 1.598672 13 1 0 -0.296970 1.027310 2.191068 14 6 0 1.121141 -0.062258 0.944285 15 1 0 2.224926 0.122302 1.070308 16 1 0 0.854624 -0.883470 1.663923 17 6 0 -1.201277 -1.870950 0.860523 18 8 0 -1.885736 -1.195457 1.890152 19 6 0 -2.342083 0.034338 1.373413 20 8 0 -0.757842 -2.972240 1.143531 21 8 0 -2.978587 0.736108 2.142769 22 1 0 -2.472312 0.775856 -0.745250 23 1 0 -1.129891 -1.478825 -1.352676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.169720 0.000000 3 C 2.921557 2.710908 0.000000 4 C 1.409852 2.920918 2.171570 0.000000 5 C 2.636367 1.394345 2.393939 2.984227 0.000000 6 H 3.269218 2.173083 3.394767 3.768004 1.099476 7 C 2.987191 2.393887 1.394372 2.634385 1.396796 8 H 3.771983 3.394757 2.172846 3.265329 2.171215 9 H 3.665654 3.801285 1.102244 2.560462 3.396965 10 H 2.559506 1.102243 3.801501 3.665606 2.172229 11 C 3.188030 2.518886 1.489699 2.835412 2.889387 12 H 4.276677 3.259774 2.118139 3.888951 3.467870 13 H 3.397404 3.292936 2.154171 2.889366 3.837040 14 C 2.833710 1.489840 2.519235 3.193388 2.493850 15 H 3.887414 2.118079 3.256311 4.280211 2.972682 16 H 2.891241 2.154687 3.296755 3.410158 3.396062 17 C 1.488959 2.830790 3.762937 2.329999 3.784313 18 O 2.360542 3.710227 3.703131 2.360287 4.538070 19 C 2.329900 3.768270 2.826511 1.487867 4.181200 20 O 2.503988 3.371637 4.831956 3.538790 4.528037 21 O 3.538723 4.838661 3.367394 2.503235 5.163508 22 H 2.233994 3.626812 2.425528 1.092568 3.274157 23 H 1.092645 2.422432 3.633283 2.234180 2.647698 6 7 8 9 10 6 H 0.000000 7 C 2.171090 0.000000 8 H 2.509356 1.099474 0.000000 9 H 4.310965 2.172579 2.516505 0.000000 10 H 2.516369 3.396858 4.310880 4.882367 0.000000 11 C 3.983934 2.494497 3.471679 2.205882 3.506585 12 H 4.495678 2.976909 3.811681 2.592404 4.215990 13 H 4.934206 3.395084 4.313148 2.488775 4.167530 14 C 3.470909 2.888831 3.983337 3.507037 2.206059 15 H 3.807021 3.462381 4.489637 4.212882 2.593754 16 H 4.313824 3.839393 4.936675 4.171680 2.488504 17 C 4.496868 4.181930 5.089908 4.450407 2.957480 18 O 5.412366 4.535152 5.407449 4.095687 4.108619 19 C 5.088551 3.779284 4.487805 2.947239 4.458908 20 O 5.125368 5.164918 6.111808 5.590434 3.112582 21 O 6.108671 4.521247 5.112320 3.100052 5.600489 22 H 3.886112 2.640959 2.892868 2.507504 4.403416 23 H 2.902451 3.284683 3.899802 4.410407 2.500765 11 12 13 14 15 11 C 0.000000 12 H 1.126158 0.000000 13 H 1.124038 1.800512 0.000000 14 C 1.522096 2.169996 2.180061 0.000000 15 H 2.170156 2.260686 2.904325 1.126181 0.000000 16 H 2.180047 2.900546 2.292407 1.123967 1.800468 17 C 3.478798 4.565462 3.314820 2.944828 3.969374 18 O 3.341644 4.382988 2.748712 3.349644 4.393879 19 C 2.946072 3.967384 2.415996 3.491046 4.577901 20 O 4.329137 5.331128 4.160064 3.469622 4.298658 21 O 3.475566 4.299757 2.697814 4.345288 5.348221 22 H 3.517443 4.440726 3.662964 4.058309 5.078132 23 H 4.056050 5.079313 4.419569 3.514234 4.437258 16 17 18 19 20 16 H 0.000000 17 C 2.418118 0.000000 18 O 2.767324 1.408869 0.000000 19 C 3.338517 2.279171 1.409847 0.000000 20 O 2.689575 1.220478 2.233057 3.406197 0.000000 21 O 4.188774 3.405839 2.233626 1.220462 4.436443 22 H 4.430122 3.346584 3.342977 2.248454 4.533776 23 H 3.659592 2.248801 3.341786 3.345241 2.932534 21 22 23 21 O 0.000000 22 H 2.932328 0.000000 23 H 4.532300 2.693445 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.290978 0.703204 -1.101446 2 6 0 -1.375952 1.353508 0.125800 3 6 0 -1.365074 -1.357327 0.142420 4 6 0 0.293416 -0.706645 -1.099247 5 6 0 -2.309427 0.687854 -0.667752 6 1 0 -2.920668 1.237099 -1.398205 7 6 0 -2.303931 -0.708904 -0.659059 8 1 0 -2.910015 -1.272189 -1.383087 9 1 0 -1.200510 -2.442869 0.045162 10 1 0 -1.221661 2.439365 0.016025 11 6 0 -0.961470 -0.753187 1.442928 12 1 0 -1.684583 -1.122783 2.223144 13 1 0 0.052275 -1.130410 1.748683 14 6 0 -0.970953 0.768859 1.434916 15 1 0 -1.702732 1.137775 2.207370 16 1 0 0.036331 1.161932 1.741792 17 6 0 1.423153 1.140672 -0.239008 18 8 0 2.076580 0.003082 0.274640 19 6 0 1.427167 -1.138495 -0.237933 20 8 0 1.882169 2.220539 0.096786 21 8 0 1.890745 -2.215895 0.099456 22 1 0 -0.065828 -1.350202 -1.905773 23 1 0 -0.066005 1.343237 -1.911874 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2202668 0.8807272 0.6754634 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5629919999 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Y3 Computational\Diels_Alder\exo_new_tsberny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999955 -0.007816 -0.000138 0.005434 Ang= -1.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.504174121016E-01 A.U. after 13 cycles NFock= 12 Conv=0.48D-08 -V/T= 0.9989 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 0.000064738 -0.000408847 0.000218542 2 6 0.000150055 -0.000017863 0.000086538 3 6 0.000007477 -0.000010908 -0.000134245 4 6 -0.000069790 0.000096453 -0.000044846 5 6 -0.000010499 0.000032378 -0.000051522 6 1 -0.000034845 -0.000031469 -0.000003767 7 6 -0.000065100 0.000030778 0.000108689 8 1 0.000014717 0.000006167 -0.000013696 9 1 0.000025289 0.000029859 -0.000042180 10 1 -0.000014562 -0.000002156 -0.000006476 11 6 0.000002536 -0.000010459 0.000041123 12 1 -0.000016786 0.000022234 0.000005686 13 1 0.000026330 -0.000017757 0.000013363 14 6 -0.000076608 -0.000001168 -0.000030523 15 1 -0.000002349 -0.000018043 -0.000001925 16 1 -0.000035249 -0.000003708 -0.000004405 17 6 0.000193933 0.000046745 -0.000616437 18 8 -0.000279348 0.000284392 0.000235223 19 6 0.000048555 0.000004461 0.000175146 20 8 0.000138379 -0.000210931 -0.000072156 21 8 -0.000100467 0.000135388 0.000043554 22 1 -0.000013608 0.000023964 0.000051436 23 1 0.000047201 0.000020490 0.000042878 ------------------------------------------------------------------- Cartesian Forces: Max 0.000616437 RMS 0.000126102 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000549508 RMS 0.000069152 Search for a saddle point. Step number 41 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 18 19 25 26 27 29 35 36 37 39 40 41 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.07071 0.00109 0.00387 0.00906 0.01059 Eigenvalues --- 0.01079 0.01254 0.01479 0.01825 0.02241 Eigenvalues --- 0.02596 0.02882 0.03059 0.03322 0.03502 Eigenvalues --- 0.03580 0.03821 0.03930 0.04055 0.04145 Eigenvalues --- 0.04337 0.04526 0.04772 0.04944 0.06342 Eigenvalues --- 0.06596 0.06870 0.07422 0.07929 0.08445 Eigenvalues --- 0.09549 0.10004 0.10104 0.10315 0.11772 Eigenvalues --- 0.12574 0.14314 0.15253 0.17988 0.24961 Eigenvalues --- 0.28390 0.30314 0.31699 0.34248 0.34837 Eigenvalues --- 0.38806 0.39745 0.39895 0.40051 0.40155 Eigenvalues --- 0.40581 0.41093 0.41133 0.41277 0.42801 Eigenvalues --- 0.44815 0.46447 0.47565 0.58268 0.80939 Eigenvalues --- 0.84459 0.95809 0.97337 Eigenvectors required to have negative eigenvalues: R1 R8 R15 D17 D15 1 0.57969 0.56424 0.16556 0.14122 -0.12397 D53 D23 D29 D30 D24 1 -0.12249 -0.11892 0.11723 0.11395 -0.11191 RFO step: Lambda0=4.008697215D-08 Lambda=-1.12731314D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01079987 RMS(Int)= 0.00004041 Iteration 2 RMS(Cart)= 0.00005396 RMS(Int)= 0.00001317 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001317 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.10018 -0.00003 0.00000 0.00182 0.00182 4.10200 R2 2.66423 0.00024 0.00000 0.00053 0.00052 2.66476 R3 2.81372 -0.00039 0.00000 -0.00384 -0.00384 2.80989 R4 2.06480 -0.00004 0.00000 -0.00009 -0.00009 2.06470 R5 2.63493 0.00005 0.00000 0.00020 0.00021 2.63514 R6 2.08294 0.00000 0.00000 0.00001 0.00001 2.08295 R7 2.81539 -0.00004 0.00000 -0.00011 -0.00011 2.81528 R8 4.10367 -0.00001 0.00000 -0.00396 -0.00397 4.09971 R9 2.63498 -0.00008 0.00000 0.00013 0.00013 2.63511 R10 2.08294 0.00000 0.00000 -0.00003 -0.00003 2.08291 R11 2.81512 0.00006 0.00000 -0.00009 -0.00010 2.81503 R12 2.81166 0.00011 0.00000 0.00174 0.00174 2.81340 R13 2.06466 -0.00001 0.00000 0.00000 0.00000 2.06466 R14 2.07771 0.00000 0.00000 0.00006 0.00006 2.07777 R15 2.63956 0.00004 0.00000 -0.00037 -0.00036 2.63920 R16 2.07770 0.00001 0.00000 0.00005 0.00005 2.07775 R17 2.12813 0.00001 0.00000 0.00004 0.00004 2.12817 R18 2.12412 0.00000 0.00000 -0.00006 -0.00006 2.12406 R19 2.87635 0.00002 0.00000 0.00002 0.00002 2.87636 R20 2.12817 -0.00001 0.00000 -0.00003 -0.00003 2.12814 R21 2.12399 0.00001 0.00000 0.00019 0.00019 2.12417 R22 2.66238 0.00055 0.00000 0.00349 0.00349 2.66587 R23 2.30637 0.00022 0.00000 0.00030 0.00030 2.30667 R24 2.66422 0.00001 0.00000 -0.00100 -0.00100 2.66323 R25 2.30634 0.00016 0.00000 0.00036 0.00036 2.30670 A1 1.87566 -0.00002 0.00000 -0.00129 -0.00135 1.87431 A2 1.74010 -0.00003 0.00000 -0.00623 -0.00621 1.73389 A3 1.56376 0.00001 0.00000 0.00251 0.00253 1.56629 A4 1.86668 0.00007 0.00000 0.00184 0.00184 1.86852 A5 2.19874 -0.00001 0.00000 -0.00091 -0.00091 2.19783 A6 2.10127 -0.00005 0.00000 0.00128 0.00127 2.10254 A7 1.62016 0.00001 0.00000 -0.00338 -0.00339 1.61677 A8 1.70257 -0.00002 0.00000 0.00027 0.00029 1.70286 A9 1.74218 -0.00002 0.00000 0.00035 0.00034 1.74252 A10 2.10288 0.00000 0.00000 0.00008 0.00008 2.10296 A11 2.08832 -0.00001 0.00000 0.00087 0.00087 2.08919 A12 2.02200 0.00003 0.00000 0.00017 0.00017 2.02217 A13 1.61705 0.00003 0.00000 0.00386 0.00385 1.62090 A14 1.70179 0.00000 0.00000 0.00107 0.00109 1.70289 A15 1.74237 -0.00003 0.00000 -0.00125 -0.00126 1.74111 A16 2.10341 -0.00002 0.00000 -0.00095 -0.00095 2.10246 A17 2.08936 0.00001 0.00000 -0.00123 -0.00123 2.08812 A18 2.02192 0.00002 0.00000 0.00068 0.00068 2.02260 A19 1.87466 -0.00002 0.00000 0.00154 0.00147 1.87613 A20 1.86760 0.00005 0.00000 -0.00110 -0.00110 1.86650 A21 2.19853 0.00000 0.00000 0.00086 0.00086 2.19939 A22 1.73553 -0.00001 0.00000 0.00698 0.00700 1.74253 A23 1.56527 0.00000 0.00000 -0.00349 -0.00346 1.56181 A24 2.10240 -0.00004 0.00000 -0.00193 -0.00193 2.10047 A25 2.10808 -0.00002 0.00000 -0.00048 -0.00047 2.10761 A26 2.06145 0.00001 0.00000 0.00018 0.00017 2.06162 A27 2.10118 0.00001 0.00000 0.00010 0.00010 2.10128 A28 2.06150 0.00001 0.00000 0.00013 0.00012 2.06162 A29 2.10765 0.00001 0.00000 0.00025 0.00026 2.10791 A30 2.10138 -0.00002 0.00000 -0.00031 -0.00031 2.10107 A31 1.87315 -0.00001 0.00000 -0.00031 -0.00030 1.87284 A32 1.92380 0.00002 0.00000 0.00073 0.00074 1.92454 A33 1.98149 -0.00001 0.00000 -0.00061 -0.00063 1.98086 A34 1.85512 -0.00001 0.00000 -0.00005 -0.00005 1.85507 A35 1.90480 0.00001 0.00000 0.00053 0.00055 1.90535 A36 1.92052 -0.00001 0.00000 -0.00027 -0.00027 1.92025 A37 1.98093 0.00002 0.00000 0.00086 0.00084 1.98176 A38 1.87288 -0.00002 0.00000 0.00020 0.00020 1.87309 A39 1.92441 -0.00001 0.00000 -0.00047 -0.00046 1.92395 A40 1.90499 -0.00001 0.00000 0.00026 0.00027 1.90526 A41 1.92057 0.00000 0.00000 -0.00059 -0.00059 1.91998 A42 1.85511 0.00001 0.00000 -0.00029 -0.00029 1.85482 A43 1.90350 -0.00005 0.00000 -0.00061 -0.00062 1.90288 A44 2.35364 -0.00013 0.00000 0.00016 0.00016 2.35380 A45 2.02604 0.00018 0.00000 0.00046 0.00046 2.02650 A46 1.88349 0.00003 0.00000 -0.00007 -0.00007 1.88341 A47 1.90333 -0.00011 0.00000 -0.00003 -0.00003 1.90330 A48 2.35420 -0.00003 0.00000 -0.00149 -0.00149 2.35271 A49 2.02565 0.00014 0.00000 0.00152 0.00152 2.02717 D1 -1.03039 0.00001 0.00000 -0.01489 -0.01487 -1.04527 D2 3.13639 0.00002 0.00000 -0.01438 -0.01437 3.12202 D3 1.07704 0.00000 0.00000 -0.01472 -0.01471 1.06233 D4 -2.97365 -0.00005 0.00000 -0.01398 -0.01398 -2.98763 D5 1.19313 -0.00004 0.00000 -0.01347 -0.01347 1.17965 D6 -0.86621 -0.00006 0.00000 -0.01381 -0.01381 -0.88003 D7 1.20112 0.00000 0.00000 -0.01518 -0.01518 1.18595 D8 -0.91528 0.00001 0.00000 -0.01467 -0.01467 -0.92996 D9 -2.97463 -0.00001 0.00000 -0.01501 -0.01501 -2.98964 D10 -0.00659 0.00003 0.00000 0.01727 0.01728 0.01069 D11 -1.85662 0.00002 0.00000 0.00925 0.00925 -1.84737 D12 1.78642 0.00001 0.00000 0.01431 0.01430 1.80072 D13 1.84862 0.00001 0.00000 0.01050 0.01051 1.85912 D14 -0.00142 0.00001 0.00000 0.00248 0.00248 0.00106 D15 -2.64156 -0.00001 0.00000 0.00754 0.00753 -2.63403 D16 -1.79851 0.00003 0.00000 0.01544 0.01545 -1.78305 D17 2.63464 0.00003 0.00000 0.00742 0.00743 2.64207 D18 -0.00550 0.00001 0.00000 0.01248 0.01248 0.00698 D19 1.94101 0.00000 0.00000 -0.00489 -0.00493 1.93608 D20 -1.20384 0.00000 0.00000 -0.00335 -0.00339 -1.20722 D21 -0.00930 0.00001 0.00000 -0.00157 -0.00156 -0.01086 D22 3.12905 0.00001 0.00000 -0.00003 -0.00002 3.12903 D23 -2.67927 -0.00002 0.00000 -0.00541 -0.00541 -2.68468 D24 0.45908 -0.00002 0.00000 -0.00387 -0.00387 0.45521 D25 -1.77714 0.00002 0.00000 0.00224 0.00222 -1.77492 D26 1.19605 0.00002 0.00000 0.00089 0.00086 1.19691 D27 -0.02359 0.00000 0.00000 0.00051 0.00052 -0.02308 D28 2.94959 -0.00001 0.00000 -0.00084 -0.00084 2.94875 D29 2.70870 0.00004 0.00000 0.00368 0.00369 2.71240 D30 -0.60129 0.00003 0.00000 0.00233 0.00233 -0.59896 D31 -1.14952 -0.00004 0.00000 -0.00530 -0.00527 -1.15479 D32 3.02754 -0.00003 0.00000 -0.00628 -0.00627 3.02127 D33 1.01424 -0.00002 0.00000 -0.00581 -0.00579 1.00844 D34 0.57808 -0.00004 0.00000 -0.00885 -0.00884 0.56923 D35 -1.52805 -0.00003 0.00000 -0.00983 -0.00984 -1.53789 D36 2.74183 -0.00003 0.00000 -0.00935 -0.00936 2.73247 D37 -2.95449 -0.00001 0.00000 -0.00585 -0.00584 -2.96032 D38 1.22257 0.00000 0.00000 -0.00684 -0.00683 1.21574 D39 -0.79073 0.00000 0.00000 -0.00636 -0.00636 -0.79709 D40 1.04193 -0.00002 0.00000 -0.01541 -0.01542 1.02652 D41 2.98405 0.00003 0.00000 -0.01334 -0.01334 2.97071 D42 -1.18971 -0.00001 0.00000 -0.01532 -0.01533 -1.20504 D43 -3.12498 -0.00003 0.00000 -0.01552 -0.01553 -3.14051 D44 -1.18286 0.00001 0.00000 -0.01346 -0.01345 -1.19632 D45 0.92657 -0.00003 0.00000 -0.01544 -0.01544 0.91112 D46 -1.06588 -0.00003 0.00000 -0.01483 -0.01483 -1.08071 D47 0.87624 0.00002 0.00000 -0.01277 -0.01276 0.86348 D48 2.98567 -0.00002 0.00000 -0.01475 -0.01475 2.97092 D49 -1.19670 0.00000 0.00000 0.00138 0.00141 -1.19529 D50 1.77531 0.00001 0.00000 0.00181 0.00183 1.77715 D51 -2.94753 -0.00002 0.00000 -0.00208 -0.00206 -2.94960 D52 0.02448 -0.00001 0.00000 -0.00164 -0.00164 0.02284 D53 0.59920 -0.00002 0.00000 0.00201 0.00201 0.60121 D54 -2.71198 -0.00001 0.00000 0.00244 0.00244 -2.70954 D55 -3.02316 0.00003 0.00000 -0.00493 -0.00495 -3.02811 D56 -1.01002 0.00003 0.00000 -0.00478 -0.00479 -1.01481 D57 1.15361 0.00003 0.00000 -0.00501 -0.00504 1.14857 D58 1.53572 0.00001 0.00000 -0.00842 -0.00841 1.52731 D59 -2.73432 0.00001 0.00000 -0.00826 -0.00825 -2.74258 D60 -0.57070 0.00001 0.00000 -0.00850 -0.00850 -0.57920 D61 -1.21900 0.00001 0.00000 -0.00417 -0.00417 -1.22318 D62 0.79414 0.00001 0.00000 -0.00402 -0.00402 0.79012 D63 2.95776 0.00002 0.00000 -0.00425 -0.00426 2.95350 D64 0.01168 -0.00002 0.00000 -0.00261 -0.00261 0.00907 D65 -3.12777 0.00000 0.00000 -0.00148 -0.00150 -3.12926 D66 -1.93600 -0.00001 0.00000 -0.00670 -0.00666 -1.94265 D67 1.20774 0.00001 0.00000 -0.00557 -0.00554 1.20220 D68 2.68501 0.00001 0.00000 -0.00638 -0.00637 2.67863 D69 -0.45444 0.00003 0.00000 -0.00525 -0.00526 -0.45970 D70 -0.00027 0.00000 0.00000 0.00118 0.00118 0.00091 D71 -2.97291 -0.00002 0.00000 0.00069 0.00070 -2.97221 D72 2.97361 -0.00001 0.00000 -0.00022 -0.00023 2.97338 D73 0.00097 -0.00002 0.00000 -0.00071 -0.00071 0.00026 D74 -0.00471 0.00001 0.00000 0.01119 0.01119 0.00648 D75 2.08321 -0.00001 0.00000 0.01217 0.01218 2.09539 D76 -2.17055 0.00000 0.00000 0.01164 0.01164 -2.15891 D77 -2.09320 0.00002 0.00000 0.01160 0.01160 -2.08160 D78 -0.00528 0.00000 0.00000 0.01258 0.01259 0.00731 D79 2.02415 0.00001 0.00000 0.01205 0.01205 2.03620 D80 2.16069 0.00003 0.00000 0.01150 0.01150 2.17219 D81 -2.03457 0.00001 0.00000 0.01248 0.01248 -2.02209 D82 -0.00515 0.00001 0.00000 0.01195 0.01195 0.00680 D83 0.01661 -0.00002 0.00000 -0.00007 -0.00008 0.01653 D84 -3.12242 -0.00002 0.00000 -0.00128 -0.00130 -3.12372 D85 -0.01750 0.00003 0.00000 0.00162 0.00163 -0.01586 D86 3.12241 0.00001 0.00000 0.00073 0.00075 3.12315 Item Value Threshold Converged? Maximum Force 0.000550 0.000450 NO RMS Force 0.000069 0.000300 YES Maximum Displacement 0.049044 0.001800 NO RMS Displacement 0.010799 0.001200 NO Predicted change in Energy=-5.665739D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.205580 -1.019084 -0.367133 2 6 0 0.904306 -0.516027 -0.451877 3 6 0 -0.447977 1.752438 0.161135 4 6 0 -1.906802 0.158966 -0.037063 5 6 0 0.705493 0.424090 -1.462400 6 1 0 0.944116 0.184106 -2.508529 7 6 0 0.008391 1.592389 -1.146756 8 1 0 -0.308438 2.282854 -1.941599 9 1 0 -1.151505 2.562930 0.412242 10 1 0 1.284032 -1.522712 -0.691358 11 6 0 0.358401 1.217105 1.293488 12 1 0 1.096157 2.015943 1.586492 13 1 0 -0.295931 1.047600 2.191544 14 6 0 1.113623 -0.059166 0.950590 15 1 0 2.217784 0.117369 1.084427 16 1 0 0.835613 -0.875916 1.671112 17 6 0 -1.200403 -1.878163 0.846504 18 8 0 -1.878666 -1.208787 1.886702 19 6 0 -2.333379 0.026462 1.383135 20 8 0 -0.757621 -2.982889 1.117578 21 8 0 -2.963577 0.725207 2.160697 22 1 0 -2.478365 0.781707 -0.729319 23 1 0 -1.134108 -1.465183 -1.361945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.170683 0.000000 3 C 2.921364 2.711160 0.000000 4 C 1.410129 2.920619 2.169471 0.000000 5 C 2.633355 1.394455 2.393923 2.987635 0.000000 6 H 3.264114 2.172922 3.394804 3.773131 1.099509 7 C 2.983509 2.393938 1.394441 2.637060 1.396605 8 H 3.766511 3.394665 2.173086 3.270004 2.170873 9 H 3.666221 3.801715 1.102226 2.559568 3.396669 10 H 2.560650 1.102251 3.801738 3.665729 2.172383 11 C 3.194407 2.519535 1.489648 2.832167 2.888644 12 H 4.280892 3.256168 2.117883 3.886137 3.461554 13 H 3.412546 3.297450 2.154641 2.889856 3.839651 14 C 2.834879 1.489782 2.518679 3.185280 2.494520 15 H 3.888183 2.118170 3.260706 4.274539 2.977823 16 H 2.888149 2.154373 3.291790 3.392593 3.394974 17 C 1.486929 2.823297 3.770563 2.330147 3.776751 18 O 2.359831 3.700513 3.713934 2.360595 4.534385 19 C 2.329922 3.760873 2.833200 1.488787 4.182095 20 O 2.502311 3.363122 4.840866 3.539077 4.517133 21 O 3.538789 4.829774 3.373677 2.503507 5.165228 22 H 2.234728 3.633669 2.420269 1.092569 3.286677 23 H 1.092595 2.425748 3.625415 2.233882 2.638859 6 7 8 9 10 6 H 0.000000 7 C 2.171006 0.000000 8 H 2.508992 1.099498 0.000000 9 H 4.310607 2.172046 2.515904 0.000000 10 H 2.516124 3.396837 4.310613 4.882852 0.000000 11 C 3.983150 2.493620 3.470776 2.206276 3.507564 12 H 4.488646 2.972083 3.806777 2.594232 4.212597 13 H 4.937006 3.396123 4.313801 2.488804 4.172998 14 C 3.471804 2.889296 3.983977 3.506567 2.206128 15 H 3.812613 3.469190 4.497549 4.217192 2.591365 16 H 4.313331 3.836301 4.933392 4.166420 2.490119 17 C 4.484213 4.180789 5.087551 4.462542 2.943431 18 O 5.406136 4.539762 5.414153 4.114443 4.092384 19 C 5.090371 3.786339 4.499505 2.961947 4.448497 20 O 5.106312 5.162087 6.106420 5.604351 3.093980 21 O 6.112653 4.530325 5.128826 3.117359 5.588340 22 H 3.903344 2.648662 2.903730 2.497293 4.412190 23 H 2.890299 3.271140 3.881432 4.401561 2.510059 11 12 13 14 15 11 C 0.000000 12 H 1.126179 0.000000 13 H 1.124004 1.800468 0.000000 14 C 1.522106 2.170428 2.179849 0.000000 15 H 2.170352 2.261570 2.899965 1.126165 0.000000 16 H 2.179694 2.904805 2.291540 1.124065 1.800337 17 C 3.494331 4.581030 3.344741 2.945216 3.965193 18 O 3.352808 4.397566 2.772952 3.339420 4.379867 19 C 2.944715 3.970027 2.418149 3.475090 4.561861 20 O 4.349298 5.352074 4.196594 3.475283 4.297177 21 O 3.468364 4.298506 2.687233 4.324715 5.326755 22 H 3.511205 4.434358 3.655839 4.053583 5.077877 23 H 4.058765 5.077953 4.432144 3.518095 4.441215 16 17 18 19 20 16 H 0.000000 17 C 2.414506 0.000000 18 O 2.743099 1.410715 0.000000 19 C 3.307526 2.280176 1.409320 0.000000 20 O 2.698912 1.220637 2.235114 3.407305 0.000000 21 O 4.151762 3.407847 2.234376 1.220654 4.438954 22 H 4.415001 3.345342 3.341447 2.248083 4.532567 23 H 3.664215 2.247708 3.342725 3.346449 2.931416 21 22 23 21 O 0.000000 22 H 2.931009 0.000000 23 H 4.533626 2.693651 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.294342 0.707296 -1.098106 2 6 0 -1.360748 1.358251 0.146402 3 6 0 -1.379763 -1.352730 0.121742 4 6 0 0.290333 -0.702824 -1.100963 5 6 0 -2.301749 0.714826 -0.656732 6 1 0 -2.906484 1.282029 -1.378879 7 6 0 -2.311166 -0.681685 -0.669873 8 1 0 -2.923282 -1.226793 -1.402722 9 1 0 -1.228958 -2.438661 0.008098 10 1 0 -1.194445 2.443864 0.052884 11 6 0 -0.973498 -0.773368 1.432596 12 1 0 -1.707044 -1.141928 2.203539 13 1 0 0.032235 -1.170836 1.739040 14 6 0 -0.958146 0.748612 1.444748 15 1 0 -1.678572 1.119341 2.226920 16 1 0 0.057584 1.120536 1.750505 17 6 0 1.427676 1.138522 -0.237550 18 8 0 2.077393 -0.004344 0.274155 19 6 0 1.422392 -1.141647 -0.239358 20 8 0 1.890781 2.216172 0.100325 21 8 0 1.879691 -2.222765 0.095393 22 1 0 -0.066804 -1.342607 -1.911418 23 1 0 -0.065198 1.351034 -1.904391 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2198473 0.8810933 0.6754140 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5621044367 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Y3 Computational\Diels_Alder\exo_new_tsberny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 -0.004336 -0.000031 0.002836 Ang= -0.59 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.504146445197E-01 A.U. after 14 cycles NFock= 13 Conv=0.47D-08 -V/T= 0.9989 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 0.000165819 0.000388720 -0.000640423 2 6 -0.000079292 0.000091058 -0.000045553 3 6 -0.000050242 -0.000020845 0.000053843 4 6 -0.000148097 0.000119202 0.000296732 5 6 0.000044448 -0.000078714 -0.000033630 6 1 0.000026196 0.000010069 0.000004891 7 6 -0.000083350 0.000031397 -0.000117198 8 1 -0.000004886 0.000013752 0.000013945 9 1 -0.000003905 -0.000006463 0.000036466 10 1 -0.000010994 -0.000003023 0.000002526 11 6 0.000039199 -0.000063298 0.000057668 12 1 0.000013173 -0.000016963 0.000011424 13 1 -0.000020367 -0.000000834 -0.000020916 14 6 0.000065909 -0.000053398 0.000060537 15 1 -0.000008696 0.000022810 -0.000010294 16 1 0.000021608 -0.000003365 0.000002200 17 6 -0.000229135 -0.000194799 0.001023069 18 8 0.000306634 -0.000413194 -0.000367762 19 6 0.000026933 0.000168675 -0.000218589 20 8 -0.000208415 0.000317269 0.000058648 21 8 0.000141548 -0.000205868 -0.000100145 22 1 -0.000005236 -0.000041798 -0.000074884 23 1 0.000001149 -0.000060390 0.000007444 ------------------------------------------------------------------- Cartesian Forces: Max 0.001023069 RMS 0.000195480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000701397 RMS 0.000095135 Search for a saddle point. Step number 42 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 18 19 25 26 27 29 35 36 37 38 39 40 41 42 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.07100 0.00165 0.00368 0.00899 0.01028 Eigenvalues --- 0.01059 0.01268 0.01505 0.01820 0.02248 Eigenvalues --- 0.02589 0.02881 0.03036 0.03304 0.03505 Eigenvalues --- 0.03568 0.03823 0.03927 0.04056 0.04131 Eigenvalues --- 0.04333 0.04537 0.04766 0.04949 0.06335 Eigenvalues --- 0.06583 0.06898 0.07413 0.07909 0.08448 Eigenvalues --- 0.09551 0.09938 0.10165 0.10314 0.11785 Eigenvalues --- 0.12572 0.14340 0.15258 0.17991 0.25018 Eigenvalues --- 0.28466 0.30372 0.32064 0.34339 0.34903 Eigenvalues --- 0.38830 0.39747 0.39894 0.40051 0.40156 Eigenvalues --- 0.40604 0.41102 0.41137 0.41292 0.42818 Eigenvalues --- 0.44832 0.46468 0.47588 0.58263 0.80934 Eigenvalues --- 0.84373 0.95825 0.97468 Eigenvectors required to have negative eigenvalues: R1 R8 R15 D17 D15 1 0.57990 0.56122 0.16477 0.14191 -0.12607 D23 D53 D29 D30 D24 1 -0.12129 -0.12101 0.11730 0.11451 -0.11409 RFO step: Lambda0=1.212337615D-07 Lambda=-1.03998584D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00642556 RMS(Int)= 0.00001425 Iteration 2 RMS(Cart)= 0.00001902 RMS(Int)= 0.00000467 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000467 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.10200 -0.00003 0.00000 -0.00118 -0.00118 4.10082 R2 2.66476 -0.00001 0.00000 -0.00017 -0.00018 2.66458 R3 2.80989 0.00065 0.00000 0.00252 0.00252 2.81241 R4 2.06470 0.00002 0.00000 -0.00002 -0.00002 2.06469 R5 2.63514 0.00001 0.00000 -0.00010 -0.00010 2.63504 R6 2.08295 0.00000 0.00000 -0.00001 -0.00001 2.08294 R7 2.81528 0.00003 0.00000 0.00001 0.00001 2.81529 R8 4.09971 -0.00007 0.00000 0.00186 0.00186 4.10157 R9 2.63511 0.00010 0.00000 -0.00012 -0.00012 2.63499 R10 2.08291 0.00001 0.00000 0.00004 0.00004 2.08295 R11 2.81503 0.00007 0.00000 0.00022 0.00022 2.81525 R12 2.81340 -0.00023 0.00000 -0.00122 -0.00122 2.81218 R13 2.06466 0.00003 0.00000 0.00003 0.00003 2.06469 R14 2.07777 0.00000 0.00000 -0.00003 -0.00003 2.07774 R15 2.63920 0.00009 0.00000 0.00030 0.00030 2.63950 R16 2.07775 0.00000 0.00000 -0.00001 -0.00001 2.07774 R17 2.12817 0.00000 0.00000 -0.00002 -0.00002 2.12815 R18 2.12406 0.00000 0.00000 0.00003 0.00003 2.12409 R19 2.87636 -0.00004 0.00000 -0.00007 -0.00007 2.87630 R20 2.12814 -0.00001 0.00000 0.00001 0.00001 2.12815 R21 2.12417 0.00000 0.00000 -0.00008 -0.00008 2.12409 R22 2.66587 -0.00070 0.00000 -0.00206 -0.00206 2.66380 R23 2.30667 -0.00035 0.00000 -0.00020 -0.00020 2.30647 R24 2.66323 0.00005 0.00000 0.00066 0.00066 2.66388 R25 2.30670 -0.00025 0.00000 -0.00022 -0.00022 2.30649 A1 1.87431 0.00003 0.00000 0.00089 0.00087 1.87518 A2 1.73389 0.00008 0.00000 0.00395 0.00395 1.73785 A3 1.56629 -0.00003 0.00000 -0.00189 -0.00188 1.56441 A4 1.86852 -0.00016 0.00000 -0.00128 -0.00128 1.86725 A5 2.19783 0.00006 0.00000 0.00103 0.00103 2.19886 A6 2.10254 0.00007 0.00000 -0.00101 -0.00101 2.10152 A7 1.61677 -0.00003 0.00000 0.00191 0.00190 1.61867 A8 1.70286 0.00002 0.00000 -0.00023 -0.00022 1.70264 A9 1.74252 0.00001 0.00000 -0.00041 -0.00042 1.74211 A10 2.10296 0.00000 0.00000 -0.00008 -0.00008 2.10288 A11 2.08919 0.00005 0.00000 -0.00027 -0.00027 2.08892 A12 2.02217 -0.00006 0.00000 -0.00016 -0.00016 2.02201 A13 1.62090 -0.00003 0.00000 -0.00220 -0.00221 1.61869 A14 1.70289 -0.00001 0.00000 -0.00051 -0.00050 1.70239 A15 1.74111 0.00003 0.00000 0.00075 0.00075 1.74186 A16 2.10246 0.00000 0.00000 0.00042 0.00042 2.10288 A17 2.08812 0.00001 0.00000 0.00082 0.00082 2.08894 A18 2.02260 -0.00001 0.00000 -0.00044 -0.00044 2.02217 A19 1.87613 -0.00002 0.00000 -0.00092 -0.00094 1.87519 A20 1.86650 -0.00005 0.00000 0.00083 0.00083 1.86733 A21 2.19939 0.00000 0.00000 -0.00065 -0.00065 2.19873 A22 1.74253 0.00002 0.00000 -0.00428 -0.00427 1.73826 A23 1.56181 0.00002 0.00000 0.00217 0.00218 1.56399 A24 2.10047 0.00004 0.00000 0.00113 0.00113 2.10160 A25 2.10761 0.00002 0.00000 0.00015 0.00015 2.10776 A26 2.06162 -0.00003 0.00000 -0.00015 -0.00015 2.06147 A27 2.10128 0.00002 0.00000 0.00006 0.00006 2.10134 A28 2.06162 -0.00003 0.00000 -0.00011 -0.00011 2.06150 A29 2.10791 -0.00001 0.00000 -0.00013 -0.00013 2.10778 A30 2.10107 0.00004 0.00000 0.00021 0.00022 2.10129 A31 1.87284 0.00002 0.00000 0.00009 0.00009 1.87293 A32 1.92454 -0.00002 0.00000 -0.00035 -0.00035 1.92419 A33 1.98086 0.00000 0.00000 0.00033 0.00033 1.98119 A34 1.85507 0.00001 0.00000 0.00001 0.00000 1.85507 A35 1.90535 -0.00002 0.00000 -0.00017 -0.00017 1.90518 A36 1.92025 0.00001 0.00000 0.00008 0.00008 1.92033 A37 1.98176 0.00000 0.00000 -0.00048 -0.00049 1.98127 A38 1.87309 0.00001 0.00000 -0.00012 -0.00012 1.87297 A39 1.92395 0.00000 0.00000 0.00024 0.00024 1.92419 A40 1.90526 0.00000 0.00000 -0.00009 -0.00009 1.90517 A41 1.91998 -0.00001 0.00000 0.00029 0.00029 1.92027 A42 1.85482 0.00000 0.00000 0.00020 0.00020 1.85502 A43 1.90288 0.00003 0.00000 0.00037 0.00037 1.90326 A44 2.35380 0.00016 0.00000 -0.00025 -0.00025 2.35355 A45 2.02650 -0.00020 0.00000 -0.00012 -0.00012 2.02638 A46 1.88341 0.00004 0.00000 0.00009 0.00009 1.88350 A47 1.90330 0.00015 0.00000 -0.00002 -0.00002 1.90328 A48 2.35271 0.00003 0.00000 0.00091 0.00091 2.35362 A49 2.02717 -0.00017 0.00000 -0.00089 -0.00089 2.02628 D1 -1.04527 -0.00004 0.00000 0.00874 0.00875 -1.03652 D2 3.12202 -0.00004 0.00000 0.00850 0.00851 3.13052 D3 1.06233 0.00001 0.00000 0.00883 0.00884 1.07117 D4 -2.98763 0.00010 0.00000 0.00829 0.00829 -2.97934 D5 1.17965 0.00009 0.00000 0.00805 0.00805 1.18770 D6 -0.88003 0.00015 0.00000 0.00838 0.00838 -0.87165 D7 1.18595 0.00002 0.00000 0.00931 0.00931 1.19526 D8 -0.92996 0.00002 0.00000 0.00907 0.00907 -0.92088 D9 -2.98964 0.00007 0.00000 0.00940 0.00940 -2.98024 D10 0.01069 -0.00002 0.00000 -0.01024 -0.01024 0.00045 D11 -1.84737 -0.00001 0.00000 -0.00539 -0.00539 -1.85276 D12 1.80072 -0.00001 0.00000 -0.00842 -0.00842 1.79230 D13 1.85912 0.00002 0.00000 -0.00597 -0.00596 1.85316 D14 0.00106 0.00003 0.00000 -0.00112 -0.00112 -0.00005 D15 -2.63403 0.00003 0.00000 -0.00414 -0.00415 -2.63818 D16 -1.78305 -0.00003 0.00000 -0.00895 -0.00894 -1.79199 D17 2.64207 -0.00002 0.00000 -0.00410 -0.00409 2.63798 D18 0.00698 -0.00002 0.00000 -0.00712 -0.00712 -0.00015 D19 1.93608 -0.00001 0.00000 0.00296 0.00294 1.93902 D20 -1.20722 -0.00002 0.00000 0.00173 0.00172 -1.20550 D21 -0.01086 -0.00002 0.00000 0.00082 0.00082 -0.01004 D22 3.12903 -0.00003 0.00000 -0.00041 -0.00040 3.12863 D23 -2.68468 0.00002 0.00000 0.00289 0.00289 -2.68179 D24 0.45521 0.00001 0.00000 0.00166 0.00166 0.45687 D25 -1.77492 -0.00001 0.00000 -0.00087 -0.00087 -1.77579 D26 1.19691 0.00000 0.00000 -0.00045 -0.00046 1.19645 D27 -0.02308 -0.00001 0.00000 0.00001 0.00001 -0.02306 D28 2.94875 0.00001 0.00000 0.00043 0.00043 2.94918 D29 2.71240 -0.00002 0.00000 -0.00148 -0.00147 2.71092 D30 -0.59896 0.00000 0.00000 -0.00106 -0.00106 -0.60003 D31 -1.15479 0.00003 0.00000 0.00292 0.00293 -1.15186 D32 3.02127 0.00002 0.00000 0.00342 0.00343 3.02470 D33 1.00844 0.00002 0.00000 0.00312 0.00313 1.01157 D34 0.56923 0.00002 0.00000 0.00485 0.00486 0.57409 D35 -1.53789 0.00001 0.00000 0.00536 0.00535 -1.53254 D36 2.73247 0.00001 0.00000 0.00506 0.00506 2.73752 D37 -2.96032 0.00002 0.00000 0.00345 0.00345 -2.95687 D38 1.21574 0.00001 0.00000 0.00395 0.00395 1.21969 D39 -0.79709 0.00001 0.00000 0.00365 0.00365 -0.79344 D40 1.02652 0.00004 0.00000 0.00920 0.00920 1.03572 D41 2.97071 -0.00001 0.00000 0.00809 0.00809 2.97880 D42 -1.20504 0.00004 0.00000 0.00927 0.00927 -1.19577 D43 -3.14051 0.00004 0.00000 0.00915 0.00915 -3.13136 D44 -1.19632 -0.00002 0.00000 0.00804 0.00804 -1.18827 D45 0.91112 0.00003 0.00000 0.00922 0.00922 0.92034 D46 -1.08071 0.00003 0.00000 0.00875 0.00874 -1.07197 D47 0.86348 -0.00002 0.00000 0.00763 0.00763 0.87111 D48 2.97092 0.00003 0.00000 0.00881 0.00881 2.97973 D49 -1.19529 -0.00003 0.00000 -0.00089 -0.00088 -1.19616 D50 1.77715 -0.00002 0.00000 -0.00104 -0.00104 1.77611 D51 -2.94960 -0.00001 0.00000 0.00098 0.00098 -2.94861 D52 0.02284 0.00001 0.00000 0.00082 0.00082 0.02366 D53 0.60121 -0.00002 0.00000 -0.00117 -0.00117 0.60004 D54 -2.70954 0.00000 0.00000 -0.00133 -0.00133 -2.71088 D55 -3.02811 -0.00001 0.00000 0.00303 0.00302 -3.02509 D56 -1.01481 0.00000 0.00000 0.00290 0.00290 -1.01191 D57 1.14857 0.00000 0.00000 0.00298 0.00297 1.15154 D58 1.52731 0.00000 0.00000 0.00496 0.00496 1.53227 D59 -2.74258 0.00001 0.00000 0.00483 0.00484 -2.73774 D60 -0.57920 0.00001 0.00000 0.00491 0.00491 -0.57429 D61 -1.22318 -0.00001 0.00000 0.00273 0.00273 -1.22045 D62 0.79012 0.00000 0.00000 0.00260 0.00260 0.79272 D63 2.95350 0.00000 0.00000 0.00268 0.00268 2.95618 D64 0.00907 -0.00003 0.00000 0.00106 0.00106 0.01013 D65 -3.12926 -0.00001 0.00000 0.00067 0.00067 -3.12859 D66 -1.94265 0.00000 0.00000 0.00351 0.00352 -1.93913 D67 1.20220 0.00002 0.00000 0.00312 0.00313 1.20533 D68 2.67863 -0.00004 0.00000 0.00326 0.00327 2.68190 D69 -0.45970 -0.00002 0.00000 0.00288 0.00288 -0.45682 D70 0.00091 0.00000 0.00000 -0.00085 -0.00085 0.00006 D71 -2.97221 -0.00001 0.00000 -0.00066 -0.00066 -2.97287 D72 2.97338 0.00001 0.00000 -0.00043 -0.00043 2.97295 D73 0.00026 0.00000 0.00000 -0.00024 -0.00024 0.00002 D74 0.00648 0.00000 0.00000 -0.00635 -0.00635 0.00013 D75 2.09539 0.00001 0.00000 -0.00688 -0.00687 2.08851 D76 -2.15891 0.00001 0.00000 -0.00652 -0.00652 -2.16543 D77 -2.08160 -0.00001 0.00000 -0.00655 -0.00655 -2.08815 D78 0.00731 -0.00001 0.00000 -0.00708 -0.00708 0.00023 D79 2.03620 -0.00001 0.00000 -0.00673 -0.00673 2.02947 D80 2.17219 -0.00002 0.00000 -0.00650 -0.00651 2.16568 D81 -2.02209 -0.00001 0.00000 -0.00703 -0.00703 -2.02912 D82 0.00680 -0.00001 0.00000 -0.00668 -0.00668 0.00012 D83 0.01653 0.00001 0.00000 -0.00015 -0.00015 0.01637 D84 -3.12372 0.00001 0.00000 0.00082 0.00081 -3.12291 D85 -0.01586 0.00001 0.00000 -0.00055 -0.00054 -0.01641 D86 3.12315 -0.00001 0.00000 -0.00024 -0.00023 3.12292 Item Value Threshold Converged? Maximum Force 0.000701 0.000450 NO RMS Force 0.000095 0.000300 YES Maximum Displacement 0.028997 0.001800 NO RMS Displacement 0.006426 0.001200 NO Predicted change in Energy=-5.153251D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.203595 -1.020807 -0.364545 2 6 0 0.904795 -0.515322 -0.455862 3 6 0 -0.447507 1.750800 0.164732 4 6 0 -1.907087 0.157668 -0.041287 5 6 0 0.703912 0.426931 -1.463909 6 1 0 0.940887 0.189561 -2.510990 7 6 0 0.007125 1.594488 -1.144147 8 1 0 -0.310966 2.287173 -1.936541 9 1 0 -1.151465 2.559857 0.419330 10 1 0 1.284607 -1.521262 -0.698302 11 6 0 0.358864 1.211333 1.295281 12 1 0 1.094139 2.010427 1.593727 13 1 0 -0.296492 1.035403 2.191371 14 6 0 1.118036 -0.061050 0.946858 15 1 0 2.221981 0.120062 1.076329 16 1 0 0.846532 -0.880546 1.666674 17 6 0 -1.200946 -1.873922 0.854929 18 8 0 -1.883050 -1.200853 1.888734 19 6 0 -2.338344 0.031376 1.377385 20 8 0 -0.758080 -2.976778 1.132922 21 8 0 -2.972162 0.732057 2.150068 22 1 0 -2.474781 0.778102 -0.738802 23 1 0 -1.130839 -1.473461 -1.356287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.170060 0.000000 3 C 2.921234 2.710935 0.000000 4 C 1.410036 2.920868 2.170457 0.000000 5 C 2.634982 1.394401 2.393923 2.985577 0.000000 6 H 3.266653 2.172951 3.394790 3.769802 1.099492 7 C 2.985530 2.393918 1.394377 2.635329 1.396764 8 H 3.769707 3.394770 2.172945 3.267167 2.171142 9 H 3.665833 3.801433 1.102247 2.560008 3.396820 10 H 2.559882 1.102247 3.801504 3.665703 2.172283 11 C 3.190416 2.519103 1.489766 2.833930 2.889200 12 H 4.278176 3.258232 2.118043 3.887588 3.465382 13 H 3.403461 3.294796 2.154498 2.889497 3.838244 14 C 2.833882 1.489785 2.519017 3.189928 2.494278 15 H 3.887450 2.118089 3.258294 4.277812 2.975149 16 H 2.889385 2.154517 3.294594 3.402563 3.395642 17 C 1.488264 2.828093 3.765985 2.330063 3.781457 18 O 2.360370 3.706638 3.707454 2.360326 4.536768 19 C 2.330036 3.765319 2.828817 1.488141 4.181476 20 O 2.503341 3.368702 4.835684 3.538889 4.523957 21 O 3.538876 4.835041 3.369462 2.503267 5.164054 22 H 2.234291 3.629674 2.423294 1.092585 3.279206 23 H 1.092584 2.423346 3.629918 2.234361 2.643745 6 7 8 9 10 6 H 0.000000 7 C 2.171173 0.000000 8 H 2.509403 1.099492 0.000000 9 H 4.310802 2.172263 2.516133 0.000000 10 H 2.516128 3.396856 4.310831 4.882527 0.000000 11 C 3.983776 2.494261 3.471424 2.206106 3.506914 12 H 4.493078 2.974989 3.809686 2.593033 4.214558 13 H 4.935459 3.395650 4.313559 2.488989 4.169726 14 C 3.471441 2.889158 3.983741 3.506861 2.206018 15 H 3.809841 3.465549 4.493281 4.214781 2.592668 16 H 4.313573 3.838113 4.935322 4.169440 2.489083 17 C 4.491639 4.181579 5.089114 4.455399 2.952095 18 O 5.409755 4.537076 5.410222 4.103328 4.102373 19 C 5.088993 3.781887 4.492325 2.952925 4.454765 20 O 5.117645 5.164015 6.109885 5.596275 3.105556 21 O 6.109969 4.524576 5.118664 3.106645 5.595599 22 H 3.892791 2.643983 2.897234 2.503414 4.407007 23 H 2.896728 3.279067 3.892461 4.406915 2.503919 11 12 13 14 15 11 C 0.000000 12 H 1.126166 0.000000 13 H 1.124019 1.800473 0.000000 14 C 1.522070 2.170260 2.179888 0.000000 15 H 2.170257 2.261241 2.902391 1.126169 0.000000 16 H 2.179842 2.902474 2.291871 1.124021 1.800439 17 C 3.485070 4.571805 3.326903 2.944933 3.967545 18 O 3.346193 4.388963 2.758549 3.345564 4.388177 19 C 2.945161 3.968046 2.416568 3.484317 4.571112 20 O 4.337534 5.339969 4.175042 3.472161 4.298183 21 O 3.472190 4.298668 2.693127 4.336641 5.339155 22 H 3.514929 4.438074 3.660199 4.056348 5.078118 23 H 4.056865 5.078444 4.424524 3.515228 4.438281 16 17 18 19 20 16 H 0.000000 17 C 2.416172 0.000000 18 O 2.757268 1.409624 0.000000 19 C 3.325467 2.279648 1.409667 0.000000 20 O 2.693299 1.220534 2.233992 3.406757 0.000000 21 O 4.173318 3.406716 2.233965 1.220539 4.437590 22 H 4.423635 3.346022 3.342208 2.248213 4.533160 23 H 3.660579 2.248280 3.342200 3.345978 2.931736 21 22 23 21 O 0.000000 22 H 2.931736 0.000000 23 H 4.533134 2.693883 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.292173 0.705078 -1.099866 2 6 0 -1.369878 1.355601 0.134463 3 6 0 -1.371037 -1.355333 0.133846 4 6 0 0.292015 -0.704958 -1.099910 5 6 0 -2.306374 0.699094 -0.663237 6 1 0 -2.914564 1.255853 -1.390565 7 6 0 -2.306929 -0.697670 -0.663571 8 1 0 -2.915566 -1.253549 -1.391198 9 1 0 -1.212295 -2.441124 0.029878 10 1 0 -1.210629 2.441403 0.031397 11 6 0 -0.966219 -0.761417 1.438754 12 1 0 -1.693599 -1.130803 2.215106 13 1 0 0.044296 -1.146904 1.744824 14 6 0 -0.965476 0.760654 1.439054 15 1 0 -1.692323 1.130438 2.215720 16 1 0 0.045476 1.144967 1.745162 17 6 0 1.425212 1.139688 -0.238317 18 8 0 2.077047 -0.000255 0.274206 19 6 0 1.424880 -1.139960 -0.238543 20 8 0 1.886206 2.218590 0.098072 21 8 0 1.885657 -2.218999 0.097724 22 1 0 -0.066365 -1.346760 -1.908239 23 1 0 -0.065910 1.347123 -1.908134 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200855 0.8808989 0.6754400 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5638025099 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Y3 Computational\Diels_Alder\exo_new_tsberny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.002539 -0.000008 -0.001620 Ang= 0.35 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.504198101927E-01 A.U. after 13 cycles NFock= 12 Conv=0.81D-08 -V/T= 0.9989 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 0.000080574 -0.000099229 0.000021922 2 6 0.000018198 0.000004005 0.000021120 3 6 -0.000012308 -0.000011578 0.000021466 4 6 -0.000032649 0.000101520 -0.000021608 5 6 -0.000026553 0.000016730 -0.000011272 6 1 0.000004127 0.000008751 0.000002890 7 6 -0.000007330 -0.000024324 -0.000036537 8 1 0.000006006 -0.000000175 0.000001758 9 1 0.000011614 0.000007379 -0.000000673 10 1 -0.000002820 -0.000002352 -0.000007565 11 6 -0.000010877 0.000006827 -0.000002318 12 1 0.000001923 -0.000003260 0.000005534 13 1 -0.000000076 -0.000001312 -0.000004080 14 6 0.000004594 -0.000013579 0.000010085 15 1 -0.000003092 0.000002774 0.000000699 16 1 0.000000307 -0.000001519 -0.000003639 17 6 -0.000012399 0.000019141 -0.000024507 18 8 -0.000009872 -0.000000789 -0.000010505 19 6 0.000004396 -0.000005146 0.000040191 20 8 -0.000000937 0.000007457 0.000000947 21 8 0.000006678 -0.000005774 -0.000007774 22 1 -0.000009618 -0.000004909 0.000003030 23 1 -0.000009886 -0.000000639 0.000000836 ------------------------------------------------------------------- Cartesian Forces: Max 0.000101520 RMS 0.000023368 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000074967 RMS 0.000008847 Search for a saddle point. Step number 43 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 18 19 25 26 27 29 35 36 37 39 40 41 42 43 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.07075 0.00146 0.00427 0.00923 0.01063 Eigenvalues --- 0.01131 0.01273 0.01501 0.01789 0.02250 Eigenvalues --- 0.02581 0.02871 0.02973 0.03312 0.03497 Eigenvalues --- 0.03544 0.03823 0.03923 0.04076 0.04114 Eigenvalues --- 0.04333 0.04551 0.04770 0.04936 0.06317 Eigenvalues --- 0.06532 0.06871 0.07401 0.07885 0.08401 Eigenvalues --- 0.09567 0.09836 0.10234 0.10320 0.11774 Eigenvalues --- 0.12549 0.14253 0.15271 0.17971 0.25031 Eigenvalues --- 0.28513 0.30402 0.32291 0.34368 0.34912 Eigenvalues --- 0.38848 0.39748 0.39890 0.40051 0.40158 Eigenvalues --- 0.40611 0.41102 0.41145 0.41306 0.42815 Eigenvalues --- 0.44832 0.46488 0.47616 0.58264 0.80923 Eigenvalues --- 0.84283 0.95833 0.97524 Eigenvectors required to have negative eigenvalues: R1 R8 R15 D17 D15 1 0.58295 0.55600 0.16531 0.14565 -0.12503 D23 D53 D24 D29 D30 1 -0.12437 -0.11849 -0.11635 0.11613 0.11513 RFO step: Lambda0=9.185998920D-09 Lambda=-6.99486676D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00035951 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.10082 -0.00001 0.00000 0.00024 0.00024 4.10106 R2 2.66458 0.00007 0.00000 0.00006 0.00006 2.66464 R3 2.81241 -0.00003 0.00000 -0.00020 -0.00020 2.81221 R4 2.06469 0.00000 0.00000 0.00001 0.00001 2.06470 R5 2.63504 0.00002 0.00000 0.00000 0.00000 2.63503 R6 2.08294 0.00000 0.00000 0.00000 0.00000 2.08295 R7 2.81529 0.00000 0.00000 -0.00002 -0.00002 2.81526 R8 4.10157 -0.00002 0.00000 0.00013 0.00013 4.10170 R9 2.63499 0.00002 0.00000 0.00000 0.00000 2.63499 R10 2.08295 0.00000 0.00000 0.00001 0.00001 2.08295 R11 2.81525 0.00000 0.00000 -0.00005 -0.00005 2.81520 R12 2.81218 0.00002 0.00000 0.00010 0.00010 2.81228 R13 2.06469 0.00000 0.00000 -0.00002 -0.00002 2.06466 R14 2.07774 0.00000 0.00000 -0.00001 -0.00001 2.07773 R15 2.63950 -0.00001 0.00000 -0.00002 -0.00002 2.63948 R16 2.07774 0.00000 0.00000 0.00000 0.00000 2.07774 R17 2.12815 0.00000 0.00000 0.00000 0.00000 2.12814 R18 2.12409 0.00000 0.00000 0.00000 0.00000 2.12409 R19 2.87630 0.00001 0.00000 0.00003 0.00003 2.87633 R20 2.12815 0.00000 0.00000 -0.00001 -0.00001 2.12814 R21 2.12409 0.00000 0.00000 0.00000 0.00000 2.12409 R22 2.66380 0.00000 0.00000 0.00005 0.00005 2.66386 R23 2.30647 -0.00001 0.00000 0.00001 0.00001 2.30648 R24 2.66388 -0.00001 0.00000 -0.00007 -0.00007 2.66381 R25 2.30649 -0.00001 0.00000 -0.00001 -0.00001 2.30648 A1 1.87518 -0.00001 0.00000 0.00003 0.00003 1.87521 A2 1.73785 0.00001 0.00000 0.00024 0.00024 1.73809 A3 1.56441 0.00000 0.00000 -0.00006 -0.00006 1.56434 A4 1.86725 -0.00001 0.00000 0.00006 0.00006 1.86730 A5 2.19886 0.00000 0.00000 -0.00016 -0.00016 2.19870 A6 2.10152 0.00000 0.00000 0.00001 0.00001 2.10154 A7 1.61867 0.00000 0.00000 -0.00001 -0.00001 1.61866 A8 1.70264 0.00000 0.00000 0.00005 0.00005 1.70269 A9 1.74211 0.00000 0.00000 -0.00011 -0.00011 1.74200 A10 2.10288 0.00000 0.00000 -0.00009 -0.00009 2.10279 A11 2.08892 0.00000 0.00000 0.00002 0.00002 2.08894 A12 2.02201 0.00000 0.00000 0.00010 0.00010 2.02211 A13 1.61869 0.00000 0.00000 -0.00022 -0.00022 1.61847 A14 1.70239 0.00000 0.00000 0.00018 0.00018 1.70257 A15 1.74186 0.00000 0.00000 -0.00004 -0.00004 1.74182 A16 2.10288 0.00000 0.00000 -0.00005 -0.00005 2.10284 A17 2.08894 0.00000 0.00000 0.00011 0.00011 2.08905 A18 2.02217 0.00000 0.00000 -0.00003 -0.00003 2.02214 A19 1.87519 -0.00001 0.00000 -0.00004 -0.00004 1.87515 A20 1.86733 -0.00001 0.00000 -0.00008 -0.00008 1.86725 A21 2.19873 0.00001 0.00000 0.00012 0.00012 2.19885 A22 1.73826 0.00001 0.00000 -0.00018 -0.00018 1.73808 A23 1.56399 0.00000 0.00000 0.00013 0.00013 1.56412 A24 2.10160 0.00000 0.00000 0.00000 0.00000 2.10160 A25 2.10776 0.00000 0.00000 0.00005 0.00005 2.10781 A26 2.06147 0.00000 0.00000 0.00003 0.00003 2.06150 A27 2.10134 -0.00001 0.00000 -0.00006 -0.00006 2.10128 A28 2.06150 0.00000 0.00000 0.00003 0.00003 2.06153 A29 2.10778 0.00000 0.00000 0.00000 0.00000 2.10778 A30 2.10129 0.00000 0.00000 0.00000 0.00000 2.10128 A31 1.87293 0.00000 0.00000 0.00007 0.00007 1.87301 A32 1.92419 0.00000 0.00000 -0.00003 -0.00003 1.92415 A33 1.98119 0.00001 0.00000 0.00007 0.00007 1.98126 A34 1.85507 0.00000 0.00000 -0.00004 -0.00004 1.85503 A35 1.90518 -0.00001 0.00000 -0.00003 -0.00003 1.90514 A36 1.92033 0.00000 0.00000 -0.00004 -0.00004 1.92029 A37 1.98127 0.00000 0.00000 -0.00003 -0.00003 1.98125 A38 1.87297 0.00000 0.00000 0.00002 0.00002 1.87299 A39 1.92419 0.00000 0.00000 -0.00002 -0.00002 1.92417 A40 1.90517 -0.00001 0.00000 -0.00002 -0.00002 1.90515 A41 1.92027 0.00001 0.00000 0.00002 0.00002 1.92029 A42 1.85502 0.00000 0.00000 0.00002 0.00002 1.85504 A43 1.90326 0.00001 0.00000 0.00002 0.00002 1.90328 A44 2.35355 0.00000 0.00000 0.00004 0.00004 2.35359 A45 2.02638 -0.00001 0.00000 -0.00007 -0.00007 2.02631 A46 1.88350 0.00001 0.00000 -0.00001 -0.00001 1.88350 A47 1.90328 -0.00001 0.00000 0.00001 0.00001 1.90329 A48 2.35362 0.00000 0.00000 -0.00003 -0.00003 2.35359 A49 2.02628 0.00000 0.00000 0.00003 0.00003 2.02630 D1 -1.03652 0.00000 0.00000 0.00053 0.00053 -1.03599 D2 3.13052 0.00000 0.00000 0.00062 0.00062 3.13114 D3 1.07117 0.00000 0.00000 0.00053 0.00053 1.07170 D4 -2.97934 0.00001 0.00000 0.00036 0.00036 -2.97898 D5 1.18770 0.00001 0.00000 0.00045 0.00045 1.18816 D6 -0.87165 0.00001 0.00000 0.00036 0.00036 -0.87128 D7 1.19526 0.00000 0.00000 0.00034 0.00034 1.19560 D8 -0.92088 0.00000 0.00000 0.00043 0.00043 -0.92045 D9 -2.98024 0.00000 0.00000 0.00034 0.00034 -2.97989 D10 0.00045 0.00000 0.00000 -0.00062 -0.00062 -0.00016 D11 -1.85276 0.00000 0.00000 -0.00036 -0.00036 -1.85312 D12 1.79230 0.00000 0.00000 -0.00043 -0.00043 1.79187 D13 1.85316 0.00001 0.00000 -0.00031 -0.00031 1.85285 D14 -0.00005 0.00001 0.00000 -0.00006 -0.00006 -0.00011 D15 -2.63818 0.00001 0.00000 -0.00012 -0.00012 -2.63830 D16 -1.79199 0.00000 0.00000 -0.00048 -0.00048 -1.79247 D17 2.63798 0.00000 0.00000 -0.00022 -0.00022 2.63775 D18 -0.00015 0.00000 0.00000 -0.00029 -0.00029 -0.00044 D19 1.93902 -0.00001 0.00000 0.00028 0.00028 1.93930 D20 -1.20550 -0.00001 0.00000 0.00029 0.00029 -1.20521 D21 -0.01004 0.00000 0.00000 0.00014 0.00014 -0.00990 D22 3.12863 0.00000 0.00000 0.00015 0.00015 3.12878 D23 -2.68179 0.00001 0.00000 0.00035 0.00035 -2.68144 D24 0.45687 0.00001 0.00000 0.00036 0.00036 0.45724 D25 -1.77579 0.00000 0.00000 -0.00018 -0.00018 -1.77597 D26 1.19645 0.00001 0.00000 -0.00002 -0.00002 1.19643 D27 -0.02306 -0.00001 0.00000 -0.00014 -0.00014 -0.02321 D28 2.94918 0.00000 0.00000 0.00002 0.00002 2.94919 D29 2.71092 0.00000 0.00000 -0.00005 -0.00005 2.71088 D30 -0.60003 0.00001 0.00000 0.00012 0.00012 -0.59991 D31 -1.15186 -0.00001 0.00000 0.00023 0.00023 -1.15163 D32 3.02470 0.00000 0.00000 0.00026 0.00026 3.02496 D33 1.01157 0.00000 0.00000 0.00022 0.00022 1.01180 D34 0.57409 -0.00001 0.00000 0.00015 0.00015 0.57424 D35 -1.53254 0.00000 0.00000 0.00018 0.00018 -1.53236 D36 2.73752 0.00000 0.00000 0.00015 0.00015 2.73767 D37 -2.95687 0.00000 0.00000 0.00021 0.00021 -2.95666 D38 1.21969 0.00000 0.00000 0.00023 0.00023 1.21992 D39 -0.79344 0.00000 0.00000 0.00020 0.00020 -0.79324 D40 1.03572 0.00000 0.00000 0.00056 0.00056 1.03628 D41 2.97880 -0.00001 0.00000 0.00039 0.00039 2.97919 D42 -1.19577 0.00000 0.00000 0.00040 0.00040 -1.19537 D43 -3.13136 0.00001 0.00000 0.00050 0.00050 -3.13086 D44 -1.18827 -0.00001 0.00000 0.00033 0.00033 -1.18795 D45 0.92034 0.00000 0.00000 0.00033 0.00033 0.92068 D46 -1.07197 0.00000 0.00000 0.00050 0.00050 -1.07146 D47 0.87111 -0.00001 0.00000 0.00033 0.00033 0.87145 D48 2.97973 0.00000 0.00000 0.00034 0.00034 2.98007 D49 -1.19616 -0.00001 0.00000 -0.00015 -0.00015 -1.19632 D50 1.77611 0.00000 0.00000 0.00000 0.00000 1.77611 D51 -2.94861 -0.00001 0.00000 -0.00023 -0.00023 -2.94884 D52 0.02366 0.00000 0.00000 -0.00007 -0.00007 0.02359 D53 0.60004 -0.00001 0.00000 -0.00032 -0.00032 0.59972 D54 -2.71088 0.00000 0.00000 -0.00016 -0.00016 -2.71103 D55 -3.02509 0.00000 0.00000 0.00037 0.00037 -3.02472 D56 -1.01191 0.00000 0.00000 0.00035 0.00035 -1.01157 D57 1.15154 0.00001 0.00000 0.00032 0.00032 1.15186 D58 1.53227 0.00000 0.00000 0.00062 0.00062 1.53289 D59 -2.73774 0.00000 0.00000 0.00060 0.00060 -2.73714 D60 -0.57429 0.00001 0.00000 0.00057 0.00057 -0.57371 D61 -1.22045 0.00000 0.00000 0.00055 0.00055 -1.21990 D62 0.79272 0.00000 0.00000 0.00052 0.00052 0.79324 D63 2.95618 0.00001 0.00000 0.00049 0.00049 2.95667 D64 0.01013 -0.00001 0.00000 -0.00005 -0.00005 0.01008 D65 -3.12859 0.00000 0.00000 -0.00007 -0.00007 -3.12866 D66 -1.93913 0.00000 0.00000 0.00010 0.00010 -1.93904 D67 1.20533 0.00001 0.00000 0.00007 0.00007 1.20540 D68 2.68190 -0.00001 0.00000 0.00006 0.00006 2.68196 D69 -0.45682 0.00000 0.00000 0.00003 0.00003 -0.45678 D70 0.00006 0.00000 0.00000 -0.00004 -0.00004 0.00002 D71 -2.97287 -0.00001 0.00000 -0.00020 -0.00020 -2.97307 D72 2.97295 0.00001 0.00000 0.00013 0.00013 2.97308 D73 0.00002 0.00000 0.00000 -0.00003 -0.00003 -0.00001 D74 0.00013 0.00000 0.00000 -0.00047 -0.00047 -0.00033 D75 2.08851 0.00000 0.00000 -0.00047 -0.00047 2.08804 D76 -2.16543 0.00000 0.00000 -0.00044 -0.00044 -2.16587 D77 -2.08815 0.00000 0.00000 -0.00058 -0.00058 -2.08873 D78 0.00023 0.00000 0.00000 -0.00058 -0.00058 -0.00036 D79 2.02947 0.00000 0.00000 -0.00055 -0.00055 2.02892 D80 2.16568 0.00000 0.00000 -0.00049 -0.00049 2.16519 D81 -2.02912 0.00000 0.00000 -0.00049 -0.00049 -2.02962 D82 0.00012 0.00000 0.00000 -0.00047 -0.00047 -0.00035 D83 0.01637 0.00000 0.00000 -0.00017 -0.00017 0.01620 D84 -3.12291 0.00000 0.00000 -0.00018 -0.00018 -3.12308 D85 -0.01641 0.00001 0.00000 0.00013 0.00013 -0.01627 D86 3.12292 0.00000 0.00000 0.00015 0.00015 3.12307 Item Value Threshold Converged? Maximum Force 0.000075 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.001567 0.001800 YES RMS Displacement 0.000360 0.001200 YES Predicted change in Energy=-3.038154D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.1701 -DE/DX = 0.0 ! ! R2 R(1,4) 1.41 -DE/DX = 0.0001 ! ! R3 R(1,17) 1.4883 -DE/DX = 0.0 ! ! R4 R(1,23) 1.0926 -DE/DX = 0.0 ! ! R5 R(2,5) 1.3944 -DE/DX = 0.0 ! ! R6 R(2,10) 1.1022 -DE/DX = 0.0 ! ! R7 R(2,14) 1.4898 -DE/DX = 0.0 ! ! R8 R(3,4) 2.1705 -DE/DX = 0.0 ! ! R9 R(3,7) 1.3944 -DE/DX = 0.0 ! ! R10 R(3,9) 1.1022 -DE/DX = 0.0 ! ! R11 R(3,11) 1.4898 -DE/DX = 0.0 ! ! R12 R(4,19) 1.4881 -DE/DX = 0.0 ! ! R13 R(4,22) 1.0926 -DE/DX = 0.0 ! ! R14 R(5,6) 1.0995 -DE/DX = 0.0 ! ! R15 R(5,7) 1.3968 -DE/DX = 0.0 ! ! R16 R(7,8) 1.0995 -DE/DX = 0.0 ! ! R17 R(11,12) 1.1262 -DE/DX = 0.0 ! ! R18 R(11,13) 1.124 -DE/DX = 0.0 ! ! R19 R(11,14) 1.5221 -DE/DX = 0.0 ! ! R20 R(14,15) 1.1262 -DE/DX = 0.0 ! ! R21 R(14,16) 1.124 -DE/DX = 0.0 ! ! R22 R(17,18) 1.4096 -DE/DX = 0.0 ! ! R23 R(17,20) 1.2205 -DE/DX = 0.0 ! ! R24 R(18,19) 1.4097 -DE/DX = 0.0 ! ! R25 R(19,21) 1.2205 -DE/DX = 0.0 ! ! A1 A(2,1,4) 107.4398 -DE/DX = 0.0 ! ! A2 A(2,1,17) 99.5714 -DE/DX = 0.0 ! ! A3 A(2,1,23) 89.6339 -DE/DX = 0.0 ! ! A4 A(4,1,17) 106.9854 -DE/DX = 0.0 ! ! A5 A(4,1,23) 125.9853 -DE/DX = 0.0 ! ! A6 A(17,1,23) 120.4085 -DE/DX = 0.0 ! ! A7 A(1,2,5) 92.7429 -DE/DX = 0.0 ! ! A8 A(1,2,10) 97.5539 -DE/DX = 0.0 ! ! A9 A(1,2,14) 99.8154 -DE/DX = 0.0 ! ! A10 A(5,2,10) 120.4863 -DE/DX = 0.0 ! ! A11 A(5,2,14) 119.686 -DE/DX = 0.0 ! ! A12 A(10,2,14) 115.8526 -DE/DX = 0.0 ! ! A13 A(4,3,7) 92.7441 -DE/DX = 0.0 ! ! A14 A(4,3,9) 97.5395 -DE/DX = 0.0 ! ! A15 A(4,3,11) 99.8012 -DE/DX = 0.0 ! ! A16 A(7,3,9) 120.4863 -DE/DX = 0.0 ! ! A17 A(7,3,11) 119.6876 -DE/DX = 0.0 ! ! A18 A(9,3,11) 115.8615 -DE/DX = 0.0 ! ! A19 A(1,4,3) 107.4406 -DE/DX = 0.0 ! ! A20 A(1,4,19) 106.9903 -DE/DX = 0.0 ! ! A21 A(1,4,22) 125.9781 -DE/DX = 0.0 ! ! A22 A(3,4,19) 99.5951 -DE/DX = 0.0 ! ! A23 A(3,4,22) 89.6101 -DE/DX = 0.0 ! ! A24 A(19,4,22) 120.4126 -DE/DX = 0.0 ! ! A25 A(2,5,6) 120.7657 -DE/DX = 0.0 ! ! A26 A(2,5,7) 118.1136 -DE/DX = 0.0 ! ! A27 A(6,5,7) 120.3978 -DE/DX = 0.0 ! ! A28 A(3,7,5) 118.1155 -DE/DX = 0.0 ! ! A29 A(3,7,8) 120.767 -DE/DX = 0.0 ! ! A30 A(5,7,8) 120.3949 -DE/DX = 0.0 ! ! A31 A(3,11,12) 107.3113 -DE/DX = 0.0 ! ! A32 A(3,11,13) 110.2478 -DE/DX = 0.0 ! ! A33 A(3,11,14) 113.5138 -DE/DX = 0.0 ! ! A34 A(12,11,13) 106.2877 -DE/DX = 0.0 ! ! A35 A(12,11,14) 109.1585 -DE/DX = 0.0 ! ! A36 A(13,11,14) 110.027 -DE/DX = 0.0 ! ! A37 A(2,14,11) 113.5186 -DE/DX = 0.0 ! ! A38 A(2,14,15) 107.3133 -DE/DX = 0.0 ! ! A39 A(2,14,16) 110.2478 -DE/DX = 0.0 ! ! A40 A(11,14,15) 109.1581 -DE/DX = 0.0 ! ! A41 A(11,14,16) 110.0233 -DE/DX = 0.0 ! ! A42 A(15,14,16) 106.2845 -DE/DX = 0.0 ! ! A43 A(1,17,18) 109.0485 -DE/DX = 0.0 ! ! A44 A(1,17,20) 134.8484 -DE/DX = 0.0 ! ! A45 A(18,17,20) 116.1028 -DE/DX = 0.0 ! ! A46 A(17,18,19) 107.9167 -DE/DX = 0.0 ! ! A47 A(4,19,18) 109.0502 -DE/DX = 0.0 ! ! A48 A(4,19,21) 134.8525 -DE/DX = 0.0 ! ! A49 A(18,19,21) 116.0971 -DE/DX = 0.0 ! ! D1 D(4,1,2,5) -59.3883 -DE/DX = 0.0 ! ! D2 D(4,1,2,10) 179.3656 -DE/DX = 0.0 ! ! D3 D(4,1,2,14) 61.3734 -DE/DX = 0.0 ! ! D4 D(17,1,2,5) -170.7035 -DE/DX = 0.0 ! ! D5 D(17,1,2,10) 68.0504 -DE/DX = 0.0 ! ! D6 D(17,1,2,14) -49.9418 -DE/DX = 0.0 ! ! D7 D(23,1,2,5) 68.4833 -DE/DX = 0.0 ! ! D8 D(23,1,2,10) -52.7628 -DE/DX = 0.0 ! ! D9 D(23,1,2,14) -170.7549 -DE/DX = 0.0 ! ! D10 D(2,1,4,3) 0.026 -DE/DX = 0.0 ! ! D11 D(2,1,4,19) -106.1555 -DE/DX = 0.0 ! ! D12 D(2,1,4,22) 102.6911 -DE/DX = 0.0 ! ! D13 D(17,1,4,3) 106.1783 -DE/DX = 0.0 ! ! D14 D(17,1,4,19) -0.0031 -DE/DX = 0.0 ! ! D15 D(17,1,4,22) -151.1565 -DE/DX = 0.0 ! ! D16 D(23,1,4,3) -102.6737 -DE/DX = 0.0 ! ! D17 D(23,1,4,19) 151.1449 -DE/DX = 0.0 ! ! D18 D(23,1,4,22) -0.0085 -DE/DX = 0.0 ! ! D19 D(2,1,17,18) 111.0976 -DE/DX = 0.0 ! ! D20 D(2,1,17,20) -69.0703 -DE/DX = 0.0 ! ! D21 D(4,1,17,18) -0.5751 -DE/DX = 0.0 ! ! D22 D(4,1,17,20) 179.257 -DE/DX = 0.0 ! ! D23 D(23,1,17,18) -153.6553 -DE/DX = 0.0 ! ! D24 D(23,1,17,20) 26.1768 -DE/DX = 0.0 ! ! D25 D(1,2,5,6) -101.7453 -DE/DX = 0.0 ! ! D26 D(1,2,5,7) 68.5514 -DE/DX = 0.0 ! ! D27 D(10,2,5,6) -1.3214 -DE/DX = 0.0 ! ! D28 D(10,2,5,7) 168.9753 -DE/DX = 0.0 ! ! D29 D(14,2,5,6) 155.3244 -DE/DX = 0.0 ! ! D30 D(14,2,5,7) -34.3789 -DE/DX = 0.0 ! ! D31 D(1,2,14,11) -65.9967 -DE/DX = 0.0 ! ! D32 D(1,2,14,15) 173.3026 -DE/DX = 0.0 ! ! D33 D(1,2,14,16) 57.9589 -DE/DX = 0.0 ! ! D34 D(5,2,14,11) 32.8928 -DE/DX = 0.0 ! ! D35 D(5,2,14,15) -87.8079 -DE/DX = 0.0 ! ! D36 D(5,2,14,16) 156.8484 -DE/DX = 0.0 ! ! D37 D(10,2,14,11) -169.4162 -DE/DX = 0.0 ! ! D38 D(10,2,14,15) 69.8831 -DE/DX = 0.0 ! ! D39 D(10,2,14,16) -45.4606 -DE/DX = 0.0 ! ! D40 D(7,3,4,1) 59.3422 -DE/DX = 0.0 ! ! D41 D(7,3,4,19) 170.6725 -DE/DX = 0.0 ! ! D42 D(7,3,4,22) -68.5125 -DE/DX = 0.0 ! ! D43 D(9,3,4,1) -179.4135 -DE/DX = 0.0 ! ! D44 D(9,3,4,19) -68.0831 -DE/DX = 0.0 ! ! D45 D(9,3,4,22) 52.7318 -DE/DX = 0.0 ! ! D46 D(11,3,4,1) -61.4192 -DE/DX = 0.0 ! ! D47 D(11,3,4,19) 49.9111 -DE/DX = 0.0 ! ! D48 D(11,3,4,22) 170.7261 -DE/DX = 0.0 ! ! D49 D(4,3,7,5) -68.5352 -DE/DX = 0.0 ! ! D50 D(4,3,7,8) 101.7635 -DE/DX = 0.0 ! ! D51 D(9,3,7,5) -168.943 -DE/DX = 0.0 ! ! D52 D(9,3,7,8) 1.3557 -DE/DX = 0.0 ! ! D53 D(11,3,7,5) 34.3796 -DE/DX = 0.0 ! ! D54 D(11,3,7,8) -155.3217 -DE/DX = 0.0 ! ! D55 D(4,3,11,12) -173.3247 -DE/DX = 0.0 ! ! D56 D(4,3,11,13) -57.9784 -DE/DX = 0.0 ! ! D57 D(4,3,11,14) 65.9786 -DE/DX = 0.0 ! ! D58 D(7,3,11,12) 87.7926 -DE/DX = 0.0 ! ! D59 D(7,3,11,13) -156.8611 -DE/DX = 0.0 ! ! D60 D(7,3,11,14) -32.9041 -DE/DX = 0.0 ! ! D61 D(9,3,11,12) -69.9267 -DE/DX = 0.0 ! ! D62 D(9,3,11,13) 45.4196 -DE/DX = 0.0 ! ! D63 D(9,3,11,14) 169.3766 -DE/DX = 0.0 ! ! D64 D(1,4,19,18) 0.5803 -DE/DX = 0.0 ! ! D65 D(1,4,19,21) -179.2551 -DE/DX = 0.0 ! ! D66 D(3,4,19,18) -111.1042 -DE/DX = 0.0 ! ! D67 D(3,4,19,21) 69.0604 -DE/DX = 0.0 ! ! D68 D(22,4,19,18) 153.6616 -DE/DX = 0.0 ! ! D69 D(22,4,19,21) -26.1738 -DE/DX = 0.0 ! ! D70 D(2,5,7,3) 0.0035 -DE/DX = 0.0 ! ! D71 D(2,5,7,8) -170.3327 -DE/DX = 0.0 ! ! D72 D(6,5,7,3) 170.3373 -DE/DX = 0.0 ! ! D73 D(6,5,7,8) 0.0011 -DE/DX = 0.0 ! ! D74 D(3,11,14,2) 0.0076 -DE/DX = 0.0 ! ! D75 D(3,11,14,15) 119.6629 -DE/DX = 0.0 ! ! D76 D(3,11,14,16) -124.0701 -DE/DX = 0.0 ! ! D77 D(12,11,14,2) -119.6423 -DE/DX = 0.0 ! ! D78 D(12,11,14,15) 0.013 -DE/DX = 0.0 ! ! D79 D(12,11,14,16) 116.28 -DE/DX = 0.0 ! ! D80 D(13,11,14,2) 124.0845 -DE/DX = 0.0 ! ! D81 D(13,11,14,15) -116.2602 -DE/DX = 0.0 ! ! D82 D(13,11,14,16) 0.0068 -DE/DX = 0.0 ! ! D83 D(1,17,18,19) 0.938 -DE/DX = 0.0 ! ! D84 D(20,17,18,19) -178.9294 -DE/DX = 0.0 ! ! D85 D(17,18,19,4) -0.94 -DE/DX = 0.0 ! ! D86 D(17,18,19,21) 178.9301 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.203595 -1.020807 -0.364545 2 6 0 0.904795 -0.515322 -0.455862 3 6 0 -0.447507 1.750800 0.164732 4 6 0 -1.907087 0.157668 -0.041287 5 6 0 0.703912 0.426931 -1.463909 6 1 0 0.940887 0.189561 -2.510990 7 6 0 0.007125 1.594488 -1.144147 8 1 0 -0.310966 2.287173 -1.936541 9 1 0 -1.151465 2.559857 0.419330 10 1 0 1.284607 -1.521262 -0.698302 11 6 0 0.358864 1.211333 1.295281 12 1 0 1.094139 2.010427 1.593727 13 1 0 -0.296492 1.035403 2.191371 14 6 0 1.118036 -0.061050 0.946858 15 1 0 2.221981 0.120062 1.076329 16 1 0 0.846532 -0.880546 1.666674 17 6 0 -1.200946 -1.873922 0.854929 18 8 0 -1.883050 -1.200853 1.888734 19 6 0 -2.338344 0.031376 1.377385 20 8 0 -0.758080 -2.976778 1.132922 21 8 0 -2.972162 0.732057 2.150068 22 1 0 -2.474781 0.778102 -0.738802 23 1 0 -1.130839 -1.473461 -1.356287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.170060 0.000000 3 C 2.921234 2.710935 0.000000 4 C 1.410036 2.920868 2.170457 0.000000 5 C 2.634982 1.394401 2.393923 2.985577 0.000000 6 H 3.266653 2.172951 3.394790 3.769802 1.099492 7 C 2.985530 2.393918 1.394377 2.635329 1.396764 8 H 3.769707 3.394770 2.172945 3.267167 2.171142 9 H 3.665833 3.801433 1.102247 2.560008 3.396820 10 H 2.559882 1.102247 3.801504 3.665703 2.172283 11 C 3.190416 2.519103 1.489766 2.833930 2.889200 12 H 4.278176 3.258232 2.118043 3.887588 3.465382 13 H 3.403461 3.294796 2.154498 2.889497 3.838244 14 C 2.833882 1.489785 2.519017 3.189928 2.494278 15 H 3.887450 2.118089 3.258294 4.277812 2.975149 16 H 2.889385 2.154517 3.294594 3.402563 3.395642 17 C 1.488264 2.828093 3.765985 2.330063 3.781457 18 O 2.360370 3.706638 3.707454 2.360326 4.536768 19 C 2.330036 3.765319 2.828817 1.488141 4.181476 20 O 2.503341 3.368702 4.835684 3.538889 4.523957 21 O 3.538876 4.835041 3.369462 2.503267 5.164054 22 H 2.234291 3.629674 2.423294 1.092585 3.279206 23 H 1.092584 2.423346 3.629918 2.234361 2.643745 6 7 8 9 10 6 H 0.000000 7 C 2.171173 0.000000 8 H 2.509403 1.099492 0.000000 9 H 4.310802 2.172263 2.516133 0.000000 10 H 2.516128 3.396856 4.310831 4.882527 0.000000 11 C 3.983776 2.494261 3.471424 2.206106 3.506914 12 H 4.493078 2.974989 3.809686 2.593033 4.214558 13 H 4.935459 3.395650 4.313559 2.488989 4.169726 14 C 3.471441 2.889158 3.983741 3.506861 2.206018 15 H 3.809841 3.465549 4.493281 4.214781 2.592668 16 H 4.313573 3.838113 4.935322 4.169440 2.489083 17 C 4.491639 4.181579 5.089114 4.455399 2.952095 18 O 5.409755 4.537076 5.410222 4.103328 4.102373 19 C 5.088993 3.781887 4.492325 2.952925 4.454765 20 O 5.117645 5.164015 6.109885 5.596275 3.105556 21 O 6.109969 4.524576 5.118664 3.106645 5.595599 22 H 3.892791 2.643983 2.897234 2.503414 4.407007 23 H 2.896728 3.279067 3.892461 4.406915 2.503919 11 12 13 14 15 11 C 0.000000 12 H 1.126166 0.000000 13 H 1.124019 1.800473 0.000000 14 C 1.522070 2.170260 2.179888 0.000000 15 H 2.170257 2.261241 2.902391 1.126169 0.000000 16 H 2.179842 2.902474 2.291871 1.124021 1.800439 17 C 3.485070 4.571805 3.326903 2.944933 3.967545 18 O 3.346193 4.388963 2.758549 3.345564 4.388177 19 C 2.945161 3.968046 2.416568 3.484317 4.571112 20 O 4.337534 5.339969 4.175042 3.472161 4.298183 21 O 3.472190 4.298668 2.693127 4.336641 5.339155 22 H 3.514929 4.438074 3.660199 4.056348 5.078118 23 H 4.056865 5.078444 4.424524 3.515228 4.438281 16 17 18 19 20 16 H 0.000000 17 C 2.416172 0.000000 18 O 2.757268 1.409624 0.000000 19 C 3.325467 2.279648 1.409667 0.000000 20 O 2.693299 1.220534 2.233992 3.406757 0.000000 21 O 4.173318 3.406716 2.233965 1.220539 4.437590 22 H 4.423635 3.346022 3.342208 2.248213 4.533160 23 H 3.660579 2.248280 3.342200 3.345978 2.931736 21 22 23 21 O 0.000000 22 H 2.931736 0.000000 23 H 4.533134 2.693883 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.292173 0.705078 -1.099866 2 6 0 -1.369878 1.355601 0.134463 3 6 0 -1.371037 -1.355333 0.133846 4 6 0 0.292015 -0.704958 -1.099910 5 6 0 -2.306374 0.699094 -0.663237 6 1 0 -2.914564 1.255853 -1.390565 7 6 0 -2.306929 -0.697670 -0.663571 8 1 0 -2.915566 -1.253549 -1.391198 9 1 0 -1.212295 -2.441124 0.029878 10 1 0 -1.210629 2.441403 0.031397 11 6 0 -0.966219 -0.761417 1.438754 12 1 0 -1.693599 -1.130803 2.215106 13 1 0 0.044296 -1.146904 1.744824 14 6 0 -0.965476 0.760654 1.439054 15 1 0 -1.692323 1.130438 2.215720 16 1 0 0.045476 1.144967 1.745162 17 6 0 1.425212 1.139688 -0.238317 18 8 0 2.077047 -0.000255 0.274206 19 6 0 1.424880 -1.139960 -0.238543 20 8 0 1.886206 2.218590 0.098072 21 8 0 1.885657 -2.218999 0.097724 22 1 0 -0.066365 -1.346760 -1.908239 23 1 0 -0.065910 1.347123 -1.908134 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200855 0.8808989 0.6754400 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55556 -1.45667 -1.44457 -1.36911 -1.23240 Alpha occ. eigenvalues -- -1.19011 -1.18108 -0.97164 -0.89234 -0.86947 Alpha occ. eigenvalues -- -0.83226 -0.81030 -0.67968 -0.66425 -0.65438 Alpha occ. eigenvalues -- -0.64681 -0.63204 -0.59050 -0.58329 -0.57026 Alpha occ. eigenvalues -- -0.55532 -0.54827 -0.54276 -0.52983 -0.52325 Alpha occ. eigenvalues -- -0.48021 -0.46964 -0.45536 -0.45530 -0.44546 Alpha occ. eigenvalues -- -0.43245 -0.42544 -0.36670 -0.34275 Alpha virt. eigenvalues -- -0.04044 -0.02012 0.03384 0.05259 0.06310 Alpha virt. eigenvalues -- 0.06702 0.09314 0.10606 0.11564 0.11890 Alpha virt. eigenvalues -- 0.12346 0.12754 0.13248 0.13833 0.14307 Alpha virt. eigenvalues -- 0.14673 0.14740 0.15450 0.15534 0.15769 Alpha virt. eigenvalues -- 0.15896 0.16387 0.17566 0.18171 0.19090 Alpha virt. eigenvalues -- 0.19532 0.22627 0.22979 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.205049 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.080785 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.080657 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.205312 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.148897 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.859923 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.149030 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.859924 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.861885 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.861880 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.151516 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.897101 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.892495 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.151526 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.897099 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.892507 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.677318 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.264541 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.677275 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.263258 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.263260 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.829379 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.829384 Mulliken charges: 1 1 C -0.205049 2 C -0.080785 3 C -0.080657 4 C -0.205312 5 C -0.148897 6 H 0.140077 7 C -0.149030 8 H 0.140076 9 H 0.138115 10 H 0.138120 11 C -0.151516 12 H 0.102899 13 H 0.107505 14 C -0.151526 15 H 0.102901 16 H 0.107493 17 C 0.322682 18 O -0.264541 19 C 0.322725 20 O -0.263258 21 O -0.263260 22 H 0.170621 23 H 0.170616 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.034433 2 C 0.057336 3 C 0.057458 4 C -0.034691 5 C -0.008820 7 C -0.008954 11 C 0.058888 14 C 0.058869 17 C 0.322682 18 O -0.264541 19 C 0.322725 20 O -0.263258 21 O -0.263260 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.2718 Y= 0.0010 Z= -1.7789 Tot= 5.5639 N-N= 4.705638025099D+02 E-N=-8.432789480925D+02 KE=-4.715055896533D+01 1|1| IMPERIAL COLLEGE-CHWS-268|FTS|RAM1|ZDO|C10H10O3|MTN113|16-Dec-201 5|0||# opt=(calcfc,ts,noeigen) freq am1 geom=connectivity integral=gri d=ultrafine||Title Card Required||0,1|C,-1.2035947552,-1.0208073381,-0 .3645454622|C,0.9047950367,-0.5153221327,-0.455862309|C,-0.4475074319, 1.7507997431,0.1647323286|C,-1.9070866748,0.1576680959,-0.0412868839|C ,0.7039118533,0.4269310602,-1.4639088024|H,0.9408871108,0.1895613323,- 2.5109904726|C,0.0071250548,1.5944878151,-1.1441467699|H,-0.3109662459 ,2.2871728463,-1.9365411384|H,-1.1514648154,2.5598566899,0.4193300566| H,1.2846065215,-1.5212617195,-0.6983018694|C,0.3588643359,1.2113326194 ,1.2952814267|H,1.0941388297,2.0104267931,1.5937274948|H,-0.2964923002 ,1.0354029633,2.1913708558|C,1.1180364637,-0.0610499795,0.9468581663|H ,2.221980763,0.120061701,1.076328871|H,0.8465322912,-0.8805463268,1.66 66736666|C,-1.200945535,-1.8739215271,0.8549294111|O,-1.8830498051,-1. 2008530412,1.8887341332|C,-2.3383444119,0.0313764388,1.3773851133|O,-0 .758079658,-2.9767783158,1.1329219758|O,-2.9721619208,0.7320568081,2.1 500681215|H,-2.4747809534,0.7781023324,-0.7388017731|H,-1.130839483,-1 .4734612482,-1.3562872804||Version=EM64W-G09RevD.01|State=1-A|HF=-0.05 04198|RMSD=8.090e-009|RMSF=2.337e-005|Dipole=0.9083761,1.0125294,-1.71 5043|PG=C01 [X(C10H10O3)]||@ WHEN ALL ELSE FAILS, TRY THE BOSS'S SUGGESTION. Job cpu time: 0 days 0 hours 4 minutes 25.0 seconds. File lengths (MBytes): RWF= 39 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Wed Dec 16 13:18:08 2015. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=700000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "H:\Y3 Computational\Diels_Alder\exo_new_tsberny.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.2035947552,-1.0208073381,-0.3645454622 C,0,0.9047950367,-0.5153221327,-0.455862309 C,0,-0.4475074319,1.7507997431,0.1647323286 C,0,-1.9070866748,0.1576680959,-0.0412868839 C,0,0.7039118533,0.4269310602,-1.4639088024 H,0,0.9408871108,0.1895613323,-2.5109904726 C,0,0.0071250548,1.5944878151,-1.1441467699 H,0,-0.3109662459,2.2871728463,-1.9365411384 H,0,-1.1514648154,2.5598566899,0.4193300566 H,0,1.2846065215,-1.5212617195,-0.6983018694 C,0,0.3588643359,1.2113326194,1.2952814267 H,0,1.0941388297,2.0104267931,1.5937274948 H,0,-0.2964923002,1.0354029633,2.1913708558 C,0,1.1180364637,-0.0610499795,0.9468581663 H,0,2.221980763,0.120061701,1.076328871 H,0,0.8465322912,-0.8805463268,1.6666736666 C,0,-1.200945535,-1.8739215271,0.8549294111 O,0,-1.8830498051,-1.2008530412,1.8887341332 C,0,-2.3383444119,0.0313764388,1.3773851133 O,0,-0.758079658,-2.9767783158,1.1329219758 O,0,-2.9721619208,0.7320568081,2.1500681215 H,0,-2.4747809534,0.7781023324,-0.7388017731 H,0,-1.130839483,-1.4734612482,-1.3562872804 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.1701 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.41 calculate D2E/DX2 analytically ! ! R3 R(1,17) 1.4883 calculate D2E/DX2 analytically ! ! R4 R(1,23) 1.0926 calculate D2E/DX2 analytically ! ! R5 R(2,5) 1.3944 calculate D2E/DX2 analytically ! ! R6 R(2,10) 1.1022 calculate D2E/DX2 analytically ! ! R7 R(2,14) 1.4898 calculate D2E/DX2 analytically ! ! R8 R(3,4) 2.1705 calculate D2E/DX2 analytically ! ! R9 R(3,7) 1.3944 calculate D2E/DX2 analytically ! ! R10 R(3,9) 1.1022 calculate D2E/DX2 analytically ! ! R11 R(3,11) 1.4898 calculate D2E/DX2 analytically ! ! R12 R(4,19) 1.4881 calculate D2E/DX2 analytically ! ! R13 R(4,22) 1.0926 calculate D2E/DX2 analytically ! ! R14 R(5,6) 1.0995 calculate D2E/DX2 analytically ! ! R15 R(5,7) 1.3968 calculate D2E/DX2 analytically ! ! R16 R(7,8) 1.0995 calculate D2E/DX2 analytically ! ! R17 R(11,12) 1.1262 calculate D2E/DX2 analytically ! ! R18 R(11,13) 1.124 calculate D2E/DX2 analytically ! ! R19 R(11,14) 1.5221 calculate D2E/DX2 analytically ! ! R20 R(14,15) 1.1262 calculate D2E/DX2 analytically ! ! R21 R(14,16) 1.124 calculate D2E/DX2 analytically ! ! R22 R(17,18) 1.4096 calculate D2E/DX2 analytically ! ! R23 R(17,20) 1.2205 calculate D2E/DX2 analytically ! ! R24 R(18,19) 1.4097 calculate D2E/DX2 analytically ! ! R25 R(19,21) 1.2205 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 107.4398 calculate D2E/DX2 analytically ! ! A2 A(2,1,17) 99.5714 calculate D2E/DX2 analytically ! ! A3 A(2,1,23) 89.6339 calculate D2E/DX2 analytically ! ! A4 A(4,1,17) 106.9854 calculate D2E/DX2 analytically ! ! A5 A(4,1,23) 125.9853 calculate D2E/DX2 analytically ! ! A6 A(17,1,23) 120.4085 calculate D2E/DX2 analytically ! ! A7 A(1,2,5) 92.7429 calculate D2E/DX2 analytically ! ! A8 A(1,2,10) 97.5539 calculate D2E/DX2 analytically ! ! A9 A(1,2,14) 99.8154 calculate D2E/DX2 analytically ! ! A10 A(5,2,10) 120.4863 calculate D2E/DX2 analytically ! ! A11 A(5,2,14) 119.686 calculate D2E/DX2 analytically ! ! A12 A(10,2,14) 115.8526 calculate D2E/DX2 analytically ! ! A13 A(4,3,7) 92.7441 calculate D2E/DX2 analytically ! ! A14 A(4,3,9) 97.5395 calculate D2E/DX2 analytically ! ! A15 A(4,3,11) 99.8012 calculate D2E/DX2 analytically ! ! A16 A(7,3,9) 120.4863 calculate D2E/DX2 analytically ! ! A17 A(7,3,11) 119.6876 calculate D2E/DX2 analytically ! ! A18 A(9,3,11) 115.8615 calculate D2E/DX2 analytically ! ! A19 A(1,4,3) 107.4406 calculate D2E/DX2 analytically ! ! A20 A(1,4,19) 106.9903 calculate D2E/DX2 analytically ! ! A21 A(1,4,22) 125.9781 calculate D2E/DX2 analytically ! ! A22 A(3,4,19) 99.5951 calculate D2E/DX2 analytically ! ! A23 A(3,4,22) 89.6101 calculate D2E/DX2 analytically ! ! A24 A(19,4,22) 120.4126 calculate D2E/DX2 analytically ! ! A25 A(2,5,6) 120.7657 calculate D2E/DX2 analytically ! ! A26 A(2,5,7) 118.1136 calculate D2E/DX2 analytically ! ! A27 A(6,5,7) 120.3978 calculate D2E/DX2 analytically ! ! A28 A(3,7,5) 118.1155 calculate D2E/DX2 analytically ! ! A29 A(3,7,8) 120.767 calculate D2E/DX2 analytically ! ! A30 A(5,7,8) 120.3949 calculate D2E/DX2 analytically ! ! A31 A(3,11,12) 107.3113 calculate D2E/DX2 analytically ! ! A32 A(3,11,13) 110.2478 calculate D2E/DX2 analytically ! ! A33 A(3,11,14) 113.5138 calculate D2E/DX2 analytically ! ! A34 A(12,11,13) 106.2877 calculate D2E/DX2 analytically ! ! A35 A(12,11,14) 109.1585 calculate D2E/DX2 analytically ! ! A36 A(13,11,14) 110.027 calculate D2E/DX2 analytically ! ! A37 A(2,14,11) 113.5186 calculate D2E/DX2 analytically ! ! A38 A(2,14,15) 107.3133 calculate D2E/DX2 analytically ! ! A39 A(2,14,16) 110.2478 calculate D2E/DX2 analytically ! ! A40 A(11,14,15) 109.1581 calculate D2E/DX2 analytically ! ! A41 A(11,14,16) 110.0233 calculate D2E/DX2 analytically ! ! A42 A(15,14,16) 106.2845 calculate D2E/DX2 analytically ! ! A43 A(1,17,18) 109.0485 calculate D2E/DX2 analytically ! ! A44 A(1,17,20) 134.8484 calculate D2E/DX2 analytically ! ! A45 A(18,17,20) 116.1028 calculate D2E/DX2 analytically ! ! A46 A(17,18,19) 107.9167 calculate D2E/DX2 analytically ! ! A47 A(4,19,18) 109.0502 calculate D2E/DX2 analytically ! ! A48 A(4,19,21) 134.8525 calculate D2E/DX2 analytically ! ! A49 A(18,19,21) 116.0971 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,5) -59.3883 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,10) 179.3656 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,14) 61.3734 calculate D2E/DX2 analytically ! ! D4 D(17,1,2,5) -170.7035 calculate D2E/DX2 analytically ! ! D5 D(17,1,2,10) 68.0504 calculate D2E/DX2 analytically ! ! D6 D(17,1,2,14) -49.9418 calculate D2E/DX2 analytically ! ! D7 D(23,1,2,5) 68.4833 calculate D2E/DX2 analytically ! ! D8 D(23,1,2,10) -52.7628 calculate D2E/DX2 analytically ! ! D9 D(23,1,2,14) -170.7549 calculate D2E/DX2 analytically ! ! D10 D(2,1,4,3) 0.026 calculate D2E/DX2 analytically ! ! D11 D(2,1,4,19) -106.1555 calculate D2E/DX2 analytically ! ! D12 D(2,1,4,22) 102.6911 calculate D2E/DX2 analytically ! ! D13 D(17,1,4,3) 106.1783 calculate D2E/DX2 analytically ! ! D14 D(17,1,4,19) -0.0031 calculate D2E/DX2 analytically ! ! D15 D(17,1,4,22) -151.1565 calculate D2E/DX2 analytically ! ! D16 D(23,1,4,3) -102.6737 calculate D2E/DX2 analytically ! ! D17 D(23,1,4,19) 151.1449 calculate D2E/DX2 analytically ! ! D18 D(23,1,4,22) -0.0085 calculate D2E/DX2 analytically ! ! D19 D(2,1,17,18) 111.0976 calculate D2E/DX2 analytically ! ! D20 D(2,1,17,20) -69.0703 calculate D2E/DX2 analytically ! ! D21 D(4,1,17,18) -0.5751 calculate D2E/DX2 analytically ! ! D22 D(4,1,17,20) 179.257 calculate D2E/DX2 analytically ! ! D23 D(23,1,17,18) -153.6553 calculate D2E/DX2 analytically ! ! D24 D(23,1,17,20) 26.1768 calculate D2E/DX2 analytically ! ! D25 D(1,2,5,6) -101.7453 calculate D2E/DX2 analytically ! ! D26 D(1,2,5,7) 68.5514 calculate D2E/DX2 analytically ! ! D27 D(10,2,5,6) -1.3214 calculate D2E/DX2 analytically ! ! D28 D(10,2,5,7) 168.9753 calculate D2E/DX2 analytically ! ! D29 D(14,2,5,6) 155.3244 calculate D2E/DX2 analytically ! ! D30 D(14,2,5,7) -34.3789 calculate D2E/DX2 analytically ! ! D31 D(1,2,14,11) -65.9967 calculate D2E/DX2 analytically ! ! D32 D(1,2,14,15) 173.3026 calculate D2E/DX2 analytically ! ! D33 D(1,2,14,16) 57.9589 calculate D2E/DX2 analytically ! ! D34 D(5,2,14,11) 32.8928 calculate D2E/DX2 analytically ! ! D35 D(5,2,14,15) -87.8079 calculate D2E/DX2 analytically ! ! D36 D(5,2,14,16) 156.8484 calculate D2E/DX2 analytically ! ! D37 D(10,2,14,11) -169.4162 calculate D2E/DX2 analytically ! ! D38 D(10,2,14,15) 69.8831 calculate D2E/DX2 analytically ! ! D39 D(10,2,14,16) -45.4606 calculate D2E/DX2 analytically ! ! D40 D(7,3,4,1) 59.3422 calculate D2E/DX2 analytically ! ! D41 D(7,3,4,19) 170.6725 calculate D2E/DX2 analytically ! ! D42 D(7,3,4,22) -68.5125 calculate D2E/DX2 analytically ! ! D43 D(9,3,4,1) -179.4135 calculate D2E/DX2 analytically ! ! D44 D(9,3,4,19) -68.0831 calculate D2E/DX2 analytically ! ! D45 D(9,3,4,22) 52.7318 calculate D2E/DX2 analytically ! ! D46 D(11,3,4,1) -61.4192 calculate D2E/DX2 analytically ! ! D47 D(11,3,4,19) 49.9111 calculate D2E/DX2 analytically ! ! D48 D(11,3,4,22) 170.7261 calculate D2E/DX2 analytically ! ! D49 D(4,3,7,5) -68.5352 calculate D2E/DX2 analytically ! ! D50 D(4,3,7,8) 101.7635 calculate D2E/DX2 analytically ! ! D51 D(9,3,7,5) -168.943 calculate D2E/DX2 analytically ! ! D52 D(9,3,7,8) 1.3557 calculate D2E/DX2 analytically ! ! D53 D(11,3,7,5) 34.3796 calculate D2E/DX2 analytically ! ! D54 D(11,3,7,8) -155.3217 calculate D2E/DX2 analytically ! ! D55 D(4,3,11,12) -173.3247 calculate D2E/DX2 analytically ! ! D56 D(4,3,11,13) -57.9784 calculate D2E/DX2 analytically ! ! D57 D(4,3,11,14) 65.9786 calculate D2E/DX2 analytically ! ! D58 D(7,3,11,12) 87.7926 calculate D2E/DX2 analytically ! ! D59 D(7,3,11,13) -156.8611 calculate D2E/DX2 analytically ! ! D60 D(7,3,11,14) -32.9041 calculate D2E/DX2 analytically ! ! D61 D(9,3,11,12) -69.9267 calculate D2E/DX2 analytically ! ! D62 D(9,3,11,13) 45.4196 calculate D2E/DX2 analytically ! ! D63 D(9,3,11,14) 169.3766 calculate D2E/DX2 analytically ! ! D64 D(1,4,19,18) 0.5803 calculate D2E/DX2 analytically ! ! D65 D(1,4,19,21) -179.2551 calculate D2E/DX2 analytically ! ! D66 D(3,4,19,18) -111.1042 calculate D2E/DX2 analytically ! ! D67 D(3,4,19,21) 69.0604 calculate D2E/DX2 analytically ! ! D68 D(22,4,19,18) 153.6616 calculate D2E/DX2 analytically ! ! D69 D(22,4,19,21) -26.1738 calculate D2E/DX2 analytically ! ! D70 D(2,5,7,3) 0.0035 calculate D2E/DX2 analytically ! ! D71 D(2,5,7,8) -170.3327 calculate D2E/DX2 analytically ! ! D72 D(6,5,7,3) 170.3373 calculate D2E/DX2 analytically ! ! D73 D(6,5,7,8) 0.0011 calculate D2E/DX2 analytically ! ! D74 D(3,11,14,2) 0.0076 calculate D2E/DX2 analytically ! ! D75 D(3,11,14,15) 119.6629 calculate D2E/DX2 analytically ! ! D76 D(3,11,14,16) -124.0701 calculate D2E/DX2 analytically ! ! D77 D(12,11,14,2) -119.6423 calculate D2E/DX2 analytically ! ! D78 D(12,11,14,15) 0.013 calculate D2E/DX2 analytically ! ! D79 D(12,11,14,16) 116.28 calculate D2E/DX2 analytically ! ! D80 D(13,11,14,2) 124.0845 calculate D2E/DX2 analytically ! ! D81 D(13,11,14,15) -116.2602 calculate D2E/DX2 analytically ! ! D82 D(13,11,14,16) 0.0068 calculate D2E/DX2 analytically ! ! D83 D(1,17,18,19) 0.938 calculate D2E/DX2 analytically ! ! D84 D(20,17,18,19) -178.9294 calculate D2E/DX2 analytically ! ! D85 D(17,18,19,4) -0.94 calculate D2E/DX2 analytically ! ! D86 D(17,18,19,21) 178.9301 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.203595 -1.020807 -0.364545 2 6 0 0.904795 -0.515322 -0.455862 3 6 0 -0.447507 1.750800 0.164732 4 6 0 -1.907087 0.157668 -0.041287 5 6 0 0.703912 0.426931 -1.463909 6 1 0 0.940887 0.189561 -2.510990 7 6 0 0.007125 1.594488 -1.144147 8 1 0 -0.310966 2.287173 -1.936541 9 1 0 -1.151465 2.559857 0.419330 10 1 0 1.284607 -1.521262 -0.698302 11 6 0 0.358864 1.211333 1.295281 12 1 0 1.094139 2.010427 1.593727 13 1 0 -0.296492 1.035403 2.191371 14 6 0 1.118036 -0.061050 0.946858 15 1 0 2.221981 0.120062 1.076329 16 1 0 0.846532 -0.880546 1.666674 17 6 0 -1.200946 -1.873922 0.854929 18 8 0 -1.883050 -1.200853 1.888734 19 6 0 -2.338344 0.031376 1.377385 20 8 0 -0.758080 -2.976778 1.132922 21 8 0 -2.972162 0.732057 2.150068 22 1 0 -2.474781 0.778102 -0.738802 23 1 0 -1.130839 -1.473461 -1.356287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.170060 0.000000 3 C 2.921234 2.710935 0.000000 4 C 1.410036 2.920868 2.170457 0.000000 5 C 2.634982 1.394401 2.393923 2.985577 0.000000 6 H 3.266653 2.172951 3.394790 3.769802 1.099492 7 C 2.985530 2.393918 1.394377 2.635329 1.396764 8 H 3.769707 3.394770 2.172945 3.267167 2.171142 9 H 3.665833 3.801433 1.102247 2.560008 3.396820 10 H 2.559882 1.102247 3.801504 3.665703 2.172283 11 C 3.190416 2.519103 1.489766 2.833930 2.889200 12 H 4.278176 3.258232 2.118043 3.887588 3.465382 13 H 3.403461 3.294796 2.154498 2.889497 3.838244 14 C 2.833882 1.489785 2.519017 3.189928 2.494278 15 H 3.887450 2.118089 3.258294 4.277812 2.975149 16 H 2.889385 2.154517 3.294594 3.402563 3.395642 17 C 1.488264 2.828093 3.765985 2.330063 3.781457 18 O 2.360370 3.706638 3.707454 2.360326 4.536768 19 C 2.330036 3.765319 2.828817 1.488141 4.181476 20 O 2.503341 3.368702 4.835684 3.538889 4.523957 21 O 3.538876 4.835041 3.369462 2.503267 5.164054 22 H 2.234291 3.629674 2.423294 1.092585 3.279206 23 H 1.092584 2.423346 3.629918 2.234361 2.643745 6 7 8 9 10 6 H 0.000000 7 C 2.171173 0.000000 8 H 2.509403 1.099492 0.000000 9 H 4.310802 2.172263 2.516133 0.000000 10 H 2.516128 3.396856 4.310831 4.882527 0.000000 11 C 3.983776 2.494261 3.471424 2.206106 3.506914 12 H 4.493078 2.974989 3.809686 2.593033 4.214558 13 H 4.935459 3.395650 4.313559 2.488989 4.169726 14 C 3.471441 2.889158 3.983741 3.506861 2.206018 15 H 3.809841 3.465549 4.493281 4.214781 2.592668 16 H 4.313573 3.838113 4.935322 4.169440 2.489083 17 C 4.491639 4.181579 5.089114 4.455399 2.952095 18 O 5.409755 4.537076 5.410222 4.103328 4.102373 19 C 5.088993 3.781887 4.492325 2.952925 4.454765 20 O 5.117645 5.164015 6.109885 5.596275 3.105556 21 O 6.109969 4.524576 5.118664 3.106645 5.595599 22 H 3.892791 2.643983 2.897234 2.503414 4.407007 23 H 2.896728 3.279067 3.892461 4.406915 2.503919 11 12 13 14 15 11 C 0.000000 12 H 1.126166 0.000000 13 H 1.124019 1.800473 0.000000 14 C 1.522070 2.170260 2.179888 0.000000 15 H 2.170257 2.261241 2.902391 1.126169 0.000000 16 H 2.179842 2.902474 2.291871 1.124021 1.800439 17 C 3.485070 4.571805 3.326903 2.944933 3.967545 18 O 3.346193 4.388963 2.758549 3.345564 4.388177 19 C 2.945161 3.968046 2.416568 3.484317 4.571112 20 O 4.337534 5.339969 4.175042 3.472161 4.298183 21 O 3.472190 4.298668 2.693127 4.336641 5.339155 22 H 3.514929 4.438074 3.660199 4.056348 5.078118 23 H 4.056865 5.078444 4.424524 3.515228 4.438281 16 17 18 19 20 16 H 0.000000 17 C 2.416172 0.000000 18 O 2.757268 1.409624 0.000000 19 C 3.325467 2.279648 1.409667 0.000000 20 O 2.693299 1.220534 2.233992 3.406757 0.000000 21 O 4.173318 3.406716 2.233965 1.220539 4.437590 22 H 4.423635 3.346022 3.342208 2.248213 4.533160 23 H 3.660579 2.248280 3.342200 3.345978 2.931736 21 22 23 21 O 0.000000 22 H 2.931736 0.000000 23 H 4.533134 2.693883 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.292173 0.705078 -1.099866 2 6 0 -1.369878 1.355601 0.134463 3 6 0 -1.371037 -1.355333 0.133846 4 6 0 0.292015 -0.704958 -1.099910 5 6 0 -2.306374 0.699094 -0.663237 6 1 0 -2.914564 1.255853 -1.390565 7 6 0 -2.306929 -0.697670 -0.663571 8 1 0 -2.915566 -1.253549 -1.391198 9 1 0 -1.212295 -2.441124 0.029878 10 1 0 -1.210629 2.441403 0.031397 11 6 0 -0.966219 -0.761417 1.438754 12 1 0 -1.693599 -1.130803 2.215106 13 1 0 0.044296 -1.146904 1.744824 14 6 0 -0.965476 0.760654 1.439054 15 1 0 -1.692323 1.130438 2.215720 16 1 0 0.045476 1.144967 1.745162 17 6 0 1.425212 1.139688 -0.238317 18 8 0 2.077047 -0.000255 0.274206 19 6 0 1.424880 -1.139960 -0.238543 20 8 0 1.886206 2.218590 0.098072 21 8 0 1.885657 -2.218999 0.097724 22 1 0 -0.066365 -1.346760 -1.908239 23 1 0 -0.065910 1.347123 -1.908134 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200855 0.8808989 0.6754400 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5638025099 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Y3 Computational\Diels_Alder\exo_new_tsberny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.504198101934E-01 A.U. after 2 cycles NFock= 1 Conv=0.10D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=2.63D-01 Max=4.87D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.14D-02 Max=3.57D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=9.46D-03 Max=1.23D-01 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=3.03D-03 Max=5.10D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=6.10D-04 Max=5.65D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=8.57D-05 Max=1.06D-03 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=1.37D-05 Max=1.50D-04 NDo= 72 LinEq1: Iter= 7 NonCon= 72 RMS=2.10D-06 Max=2.11D-05 NDo= 72 LinEq1: Iter= 8 NonCon= 51 RMS=2.78D-07 Max=1.61D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 8 RMS=4.77D-08 Max=5.30D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 1 RMS=9.41D-09 Max=1.08D-07 NDo= 72 LinEq1: Iter= 11 NonCon= 0 RMS=1.38D-09 Max=8.72D-09 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 101.94 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55556 -1.45667 -1.44457 -1.36911 -1.23240 Alpha occ. eigenvalues -- -1.19011 -1.18108 -0.97164 -0.89234 -0.86947 Alpha occ. eigenvalues -- -0.83226 -0.81030 -0.67968 -0.66425 -0.65438 Alpha occ. eigenvalues -- -0.64681 -0.63204 -0.59050 -0.58329 -0.57026 Alpha occ. eigenvalues -- -0.55532 -0.54827 -0.54276 -0.52983 -0.52325 Alpha occ. eigenvalues -- -0.48021 -0.46964 -0.45536 -0.45530 -0.44546 Alpha occ. eigenvalues -- -0.43245 -0.42544 -0.36670 -0.34275 Alpha virt. eigenvalues -- -0.04044 -0.02012 0.03384 0.05259 0.06310 Alpha virt. eigenvalues -- 0.06702 0.09314 0.10606 0.11564 0.11890 Alpha virt. eigenvalues -- 0.12346 0.12754 0.13248 0.13833 0.14307 Alpha virt. eigenvalues -- 0.14673 0.14740 0.15450 0.15534 0.15769 Alpha virt. eigenvalues -- 0.15896 0.16387 0.17566 0.18171 0.19090 Alpha virt. eigenvalues -- 0.19532 0.22627 0.22979 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.205049 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.080785 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.080657 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.205312 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.148897 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.859923 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.149030 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.859924 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.861885 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.861880 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.151516 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.897101 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.892495 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.151526 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.897099 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.892507 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.677318 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.264541 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.677275 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.263258 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.263260 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.829379 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.829384 Mulliken charges: 1 1 C -0.205049 2 C -0.080785 3 C -0.080657 4 C -0.205312 5 C -0.148897 6 H 0.140077 7 C -0.149030 8 H 0.140076 9 H 0.138115 10 H 0.138120 11 C -0.151516 12 H 0.102899 13 H 0.107505 14 C -0.151526 15 H 0.102901 16 H 0.107493 17 C 0.322682 18 O -0.264541 19 C 0.322725 20 O -0.263258 21 O -0.263260 22 H 0.170621 23 H 0.170616 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.034433 2 C 0.057336 3 C 0.057458 4 C -0.034691 5 C -0.008820 7 C -0.008954 11 C 0.058888 14 C 0.058869 17 C 0.322682 18 O -0.264541 19 C 0.322725 20 O -0.263258 21 O -0.263260 APT charges: 1 1 C -0.135719 2 C -0.119696 3 C -0.119056 4 C -0.136571 5 C -0.156808 6 H 0.140656 7 C -0.157320 8 H 0.140658 9 H 0.098325 10 H 0.098379 11 C -0.063208 12 H 0.058144 13 H 0.057121 14 C -0.063165 15 H 0.058136 16 H 0.057106 17 C 1.154893 18 O -0.819637 19 C 1.155165 20 O -0.718157 21 O -0.718187 22 H 0.094485 23 H 0.094437 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.041283 2 C -0.021317 3 C -0.020731 4 C -0.042085 5 C -0.016151 7 C -0.016662 11 C 0.052057 14 C 0.052076 17 C 1.154893 18 O -0.819637 19 C 1.155165 20 O -0.718157 21 O -0.718187 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.2718 Y= 0.0010 Z= -1.7789 Tot= 5.5639 N-N= 4.705638025099D+02 E-N=-8.432789480708D+02 KE=-4.715055896550D+01 Exact polarizability: 112.812 -0.001 122.732 7.065 0.002 70.262 Approx polarizability: 87.618 -0.002 117.859 8.100 0.003 51.674 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 --- -812.3628 -1.6212 -1.2242 -0.1200 -0.0047 1.1246 Low frequencies --- 1.4582 60.8750 123.8859 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 17.3272144 16.5301626 8.9822107 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 -- -812.3628 60.8750 123.8859 Red. masses -- 7.0435 4.4895 7.1653 Frc consts -- 2.7387 0.0098 0.0648 IR Inten -- 96.7946 0.5532 0.0415 Atom AN X Y Z X Y Z X Y Z 1 6 -0.25 0.13 0.23 0.01 0.03 0.03 -0.01 -0.18 -0.06 2 6 0.32 -0.07 -0.16 -0.09 0.04 -0.12 0.15 0.06 -0.03 3 6 0.32 0.07 -0.16 0.09 0.04 0.12 -0.15 0.06 0.03 4 6 -0.25 -0.12 0.23 -0.01 0.03 -0.03 0.01 -0.18 0.06 5 6 -0.05 -0.09 -0.05 -0.04 -0.10 -0.07 0.08 0.15 -0.02 6 1 -0.18 0.05 0.18 -0.07 -0.20 -0.13 0.15 0.21 -0.04 7 6 -0.05 0.09 -0.05 0.04 -0.10 0.07 -0.08 0.15 0.02 8 1 -0.18 -0.05 0.18 0.07 -0.20 0.13 -0.15 0.21 0.04 9 1 0.04 0.02 -0.05 0.16 0.04 0.22 -0.30 0.04 0.05 10 1 0.04 -0.02 -0.05 -0.16 0.04 -0.22 0.30 0.04 -0.05 11 6 0.00 0.00 0.00 0.10 0.18 0.05 -0.05 0.04 0.00 12 1 -0.07 -0.03 -0.08 0.19 0.15 0.12 -0.02 0.09 0.05 13 1 -0.02 0.01 0.08 0.16 0.33 0.02 -0.05 -0.02 -0.06 14 6 0.00 0.00 0.00 -0.10 0.18 -0.05 0.04 0.04 0.00 15 1 -0.07 0.03 -0.08 -0.19 0.15 -0.12 0.02 0.09 -0.05 16 1 -0.02 -0.01 0.08 -0.16 0.33 -0.02 0.05 -0.02 0.06 17 6 -0.02 0.00 -0.01 0.00 -0.04 0.09 -0.11 -0.07 0.00 18 8 -0.01 0.00 -0.03 0.00 -0.08 0.00 0.00 0.00 0.00 19 6 -0.02 0.00 -0.01 0.00 -0.04 -0.09 0.11 -0.07 0.00 20 8 0.01 0.00 0.00 -0.01 -0.07 0.19 -0.33 -0.01 0.11 21 8 0.01 0.00 0.00 0.01 -0.07 -0.19 0.33 -0.01 -0.11 22 1 0.28 0.12 -0.21 -0.07 0.07 -0.04 0.00 -0.26 0.13 23 1 0.28 -0.12 -0.21 0.07 0.07 0.04 0.00 -0.26 -0.13 4 5 6 A A A Frequencies -- 139.2258 167.5418 218.9242 Red. masses -- 8.3661 14.3960 4.4310 Frc consts -- 0.0955 0.2381 0.1251 IR Inten -- 4.1523 0.3653 0.2165 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.20 0.01 0.00 -0.09 0.01 0.10 0.00 2 6 0.17 0.00 -0.02 0.08 0.00 0.00 0.19 -0.11 -0.15 3 6 0.17 0.00 -0.02 0.08 0.00 0.00 -0.19 -0.11 0.15 4 6 0.03 0.00 -0.20 0.01 0.00 -0.09 -0.01 0.10 0.00 5 6 0.10 0.00 0.06 0.05 0.00 0.03 0.08 -0.09 -0.07 6 1 0.05 0.00 0.10 0.03 0.00 0.05 0.13 -0.09 -0.10 7 6 0.10 0.00 0.06 0.05 0.00 0.03 -0.08 -0.09 0.07 8 1 0.04 0.00 0.10 0.03 0.00 0.05 -0.13 -0.09 0.10 9 1 0.18 0.00 -0.04 0.08 0.00 -0.01 -0.17 -0.10 0.16 10 1 0.18 0.00 -0.04 0.08 0.00 -0.01 0.17 -0.10 -0.16 11 6 0.24 0.00 -0.04 0.10 0.00 -0.01 -0.14 -0.04 0.10 12 1 0.26 0.01 -0.02 0.10 0.00 0.00 -0.24 0.18 0.11 13 1 0.24 -0.01 -0.05 0.10 0.00 0.00 -0.22 -0.20 0.16 14 6 0.24 0.00 -0.04 0.10 0.00 -0.01 0.14 -0.04 -0.10 15 1 0.26 -0.01 -0.02 0.10 0.00 0.00 0.24 0.18 -0.11 16 1 0.24 0.01 -0.05 0.10 0.00 0.01 0.22 -0.20 -0.16 17 6 -0.11 0.00 -0.03 -0.11 0.00 0.06 0.04 0.07 0.03 18 8 -0.14 0.00 0.00 -0.52 0.00 0.59 0.00 0.04 0.00 19 6 -0.11 0.00 -0.03 -0.11 0.00 0.06 -0.04 0.07 -0.03 20 8 -0.29 0.01 0.19 0.14 0.00 -0.29 0.04 0.05 0.08 21 8 -0.29 -0.01 0.19 0.14 0.00 -0.29 -0.04 0.05 -0.08 22 1 0.04 -0.01 -0.20 0.05 0.00 -0.10 -0.15 0.09 0.07 23 1 0.04 0.01 -0.20 0.05 0.00 -0.10 0.15 0.09 -0.07 7 8 9 A A A Frequencies -- 234.7460 257.8304 359.4544 Red. masses -- 3.8326 1.9116 3.0031 Frc consts -- 0.1244 0.0749 0.2286 IR Inten -- 3.3460 0.1315 2.8125 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 -0.02 -0.01 0.01 0.01 -0.09 0.00 0.13 2 6 0.07 0.00 0.10 0.09 -0.03 -0.03 -0.10 0.03 0.04 3 6 0.07 0.00 0.10 -0.09 -0.03 0.03 -0.10 -0.03 0.04 4 6 -0.04 0.00 -0.02 0.01 0.01 -0.01 -0.09 0.00 0.13 5 6 0.22 0.00 -0.08 0.07 0.02 -0.05 0.08 0.00 -0.12 6 1 0.39 0.00 -0.22 0.16 0.03 -0.12 0.20 -0.01 -0.24 7 6 0.22 0.00 -0.08 -0.07 0.02 0.05 0.08 0.00 -0.12 8 1 0.39 0.00 -0.22 -0.16 0.03 0.12 0.20 0.01 -0.24 9 1 0.09 0.00 0.13 -0.15 -0.03 0.02 -0.23 -0.06 0.12 10 1 0.09 0.00 0.13 0.15 -0.03 -0.02 -0.23 0.06 0.12 11 6 -0.13 0.00 0.16 0.13 -0.04 -0.04 0.14 0.00 -0.05 12 1 -0.23 -0.01 0.05 0.40 -0.21 0.14 0.33 0.01 0.12 13 1 -0.15 0.01 0.27 0.27 0.11 -0.28 0.20 0.00 -0.24 14 6 -0.12 0.00 0.16 -0.13 -0.04 0.04 0.14 0.00 -0.05 15 1 -0.23 0.01 0.05 -0.41 -0.20 -0.14 0.33 -0.01 0.12 16 1 -0.15 -0.01 0.26 -0.27 0.11 0.29 0.20 0.00 -0.24 17 6 -0.04 0.00 -0.04 0.00 0.01 0.01 -0.04 0.00 0.06 18 8 -0.02 0.00 -0.06 0.00 0.01 0.00 0.02 0.00 -0.01 19 6 -0.04 0.00 -0.04 0.00 0.01 -0.01 -0.04 0.00 0.06 20 8 -0.06 0.02 -0.07 0.03 0.01 -0.03 -0.03 0.02 -0.03 21 8 -0.06 -0.02 -0.07 -0.03 0.01 0.03 -0.03 -0.02 -0.03 22 1 -0.04 0.00 -0.02 -0.04 0.01 0.01 -0.08 0.01 0.12 23 1 -0.04 0.00 -0.02 0.04 0.01 -0.01 -0.08 -0.01 0.12 10 11 12 A A A Frequencies -- 390.6289 446.5229 500.8423 Red. masses -- 11.0311 7.0461 2.1242 Frc consts -- 0.9917 0.8277 0.3139 IR Inten -- 19.5764 0.0295 0.0478 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 -0.02 0.10 -0.21 0.02 0.29 0.00 -0.01 -0.04 2 6 0.04 -0.01 -0.05 0.10 -0.01 -0.05 0.08 -0.03 -0.07 3 6 0.04 0.01 -0.05 -0.10 -0.01 0.05 -0.08 -0.03 0.07 4 6 0.16 0.02 0.10 0.21 0.02 -0.29 0.00 -0.01 0.04 5 6 -0.06 0.00 0.06 -0.04 0.00 0.06 -0.13 0.02 0.13 6 1 -0.15 0.00 0.14 -0.14 0.04 0.18 -0.42 0.06 0.40 7 6 -0.06 0.00 0.06 0.04 0.00 -0.06 0.13 0.02 -0.13 8 1 -0.15 0.00 0.14 0.14 0.04 -0.18 0.42 0.06 -0.40 9 1 0.12 0.03 -0.10 -0.02 0.01 0.05 -0.10 -0.03 0.08 10 1 0.12 -0.03 -0.10 0.02 0.01 -0.05 0.10 -0.03 -0.08 11 6 -0.03 0.00 -0.02 -0.05 0.07 0.00 0.02 0.00 0.02 12 1 -0.10 0.01 -0.08 -0.04 0.14 0.04 0.17 -0.01 0.16 13 1 -0.06 -0.01 0.05 -0.05 0.03 -0.05 0.08 0.04 -0.11 14 6 -0.03 0.00 -0.02 0.05 0.07 0.00 -0.02 0.00 -0.02 15 1 -0.10 -0.01 -0.08 0.04 0.14 -0.04 -0.17 -0.01 -0.16 16 1 -0.06 0.01 0.05 0.05 0.03 0.05 -0.08 0.04 0.11 17 6 0.13 -0.01 0.12 -0.14 -0.07 0.26 0.01 0.02 -0.04 18 8 0.24 0.00 0.16 0.00 -0.06 0.00 0.00 0.02 0.00 19 6 0.13 0.01 0.12 0.14 -0.07 -0.26 -0.01 0.02 0.04 20 8 -0.31 0.28 -0.25 -0.02 0.01 -0.15 0.02 -0.01 0.03 21 8 -0.31 -0.28 -0.25 0.02 0.01 0.15 -0.02 -0.01 -0.03 22 1 0.20 -0.02 0.12 0.10 0.17 -0.34 -0.02 -0.07 0.09 23 1 0.20 0.02 0.12 -0.10 0.17 0.34 0.02 -0.07 -0.09 13 14 15 A A A Frequencies -- 554.8989 581.9327 601.5372 Red. masses -- 6.2290 5.5737 5.5632 Frc consts -- 1.1300 1.1121 1.1860 IR Inten -- 17.4646 0.4689 1.3400 Atom AN X Y Z X Y Z X Y Z 1 6 0.19 0.14 0.01 -0.05 -0.01 0.02 -0.04 -0.01 0.04 2 6 -0.01 0.00 -0.03 -0.10 0.07 -0.12 0.03 0.31 -0.04 3 6 0.01 0.00 0.03 0.10 0.07 0.12 0.03 -0.31 -0.04 4 6 -0.19 0.14 -0.01 0.05 -0.01 -0.02 -0.04 0.01 0.04 5 6 -0.05 0.02 0.00 -0.12 0.18 -0.16 0.14 0.02 0.16 6 1 -0.15 0.00 0.08 -0.19 0.03 -0.21 -0.03 -0.19 0.13 7 6 0.05 0.02 0.00 0.12 0.18 0.16 0.14 -0.02 0.16 8 1 0.15 0.00 -0.08 0.19 0.03 0.21 -0.03 0.19 0.13 9 1 0.01 0.01 -0.02 -0.01 0.07 -0.10 0.03 -0.30 -0.06 10 1 -0.01 0.01 0.02 0.01 0.07 0.10 0.03 0.30 -0.06 11 6 0.02 -0.05 0.05 0.05 -0.21 0.21 -0.05 -0.03 -0.18 12 1 0.05 -0.05 0.07 -0.01 -0.14 0.19 -0.22 0.13 -0.24 13 1 0.03 -0.02 0.04 0.02 -0.19 0.32 -0.12 0.02 0.08 14 6 -0.02 -0.05 -0.05 -0.05 -0.21 -0.21 -0.05 0.03 -0.18 15 1 -0.05 -0.05 -0.07 0.01 -0.14 -0.19 -0.22 -0.13 -0.24 16 1 -0.03 -0.02 -0.04 -0.02 -0.19 -0.32 -0.12 -0.02 0.08 17 6 0.23 -0.13 0.06 -0.07 0.01 0.03 -0.09 0.00 0.09 18 8 0.00 -0.20 0.00 0.00 0.02 0.00 0.02 0.00 -0.07 19 6 -0.23 -0.13 -0.06 0.07 0.01 -0.03 -0.09 0.00 0.09 20 8 -0.18 0.10 -0.10 0.02 -0.02 0.00 0.02 -0.01 -0.02 21 8 0.18 0.10 0.10 -0.02 -0.02 0.00 0.02 0.01 -0.02 22 1 -0.35 0.34 -0.10 0.04 -0.03 0.00 -0.03 0.00 0.04 23 1 0.35 0.34 0.10 -0.04 -0.03 0.00 -0.03 0.00 0.04 16 17 18 A A A Frequencies -- 674.2591 698.1015 734.5284 Red. masses -- 6.7834 12.1775 6.0671 Frc consts -- 1.8170 3.4966 1.9286 IR Inten -- 9.2658 0.8786 4.8137 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.03 -0.09 0.11 0.03 0.05 0.23 -0.20 -0.07 2 6 0.02 -0.13 -0.02 -0.01 -0.02 0.00 -0.04 0.00 0.02 3 6 0.02 0.13 -0.02 -0.01 0.02 0.00 0.04 0.00 -0.02 4 6 0.05 0.03 -0.09 0.11 -0.03 0.05 -0.23 -0.20 0.07 5 6 -0.05 0.01 -0.03 -0.01 0.00 0.00 -0.01 0.00 0.01 6 1 0.07 0.06 -0.07 -0.02 0.01 0.01 -0.03 0.00 0.03 7 6 -0.05 -0.01 -0.03 -0.01 0.00 0.00 0.01 0.00 -0.01 8 1 0.07 -0.06 -0.07 -0.02 -0.01 0.01 0.03 0.00 -0.03 9 1 0.23 0.17 -0.13 -0.01 0.02 -0.01 -0.12 -0.04 0.10 10 1 0.23 -0.17 -0.13 -0.01 -0.02 -0.01 0.12 -0.04 -0.10 11 6 0.06 0.01 0.04 0.00 0.00 0.01 -0.01 0.00 -0.01 12 1 -0.05 0.02 -0.04 0.01 0.00 0.01 -0.04 0.00 -0.04 13 1 -0.02 -0.09 0.14 0.00 0.00 0.00 -0.01 -0.01 -0.01 14 6 0.06 -0.01 0.04 0.00 0.00 0.01 0.01 0.00 0.01 15 1 -0.05 -0.02 -0.04 0.01 0.00 0.01 0.04 0.00 0.04 16 1 -0.02 0.09 0.14 0.00 0.00 0.00 0.01 -0.01 0.01 17 6 -0.27 -0.03 0.33 -0.05 0.39 0.05 -0.09 0.06 0.30 18 8 0.13 0.00 -0.16 -0.31 0.00 -0.27 0.00 0.03 0.00 19 6 -0.27 0.03 0.32 -0.05 -0.39 0.05 0.09 0.06 -0.30 20 8 0.05 -0.05 -0.08 0.13 0.37 0.07 0.09 0.11 -0.02 21 8 0.05 0.05 -0.08 0.13 -0.37 0.07 -0.09 0.11 0.02 22 1 0.29 -0.08 -0.12 -0.01 0.25 -0.13 -0.42 -0.22 0.16 23 1 0.29 0.08 -0.12 -0.01 -0.25 -0.13 0.42 -0.22 -0.16 19 20 21 A A A Frequencies -- 771.5459 802.4364 819.8046 Red. masses -- 5.8283 1.1457 1.2141 Frc consts -- 2.0442 0.4347 0.4807 IR Inten -- 7.5819 72.0994 0.3767 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.24 -0.23 -0.02 -0.01 0.03 0.01 0.01 -0.02 2 6 0.02 0.03 0.00 0.01 -0.01 -0.01 0.01 0.03 0.00 3 6 -0.02 0.03 0.00 0.01 0.01 -0.01 0.01 -0.03 0.00 4 6 -0.02 0.24 0.23 -0.02 0.01 0.03 0.01 -0.01 -0.02 5 6 0.04 -0.03 0.02 -0.04 0.01 0.05 0.01 -0.01 0.01 6 1 -0.01 -0.01 0.07 0.33 -0.06 -0.32 -0.05 -0.03 0.04 7 6 -0.04 -0.03 -0.02 -0.04 -0.01 0.05 0.01 0.01 0.01 8 1 0.01 -0.01 -0.07 0.33 0.06 -0.32 -0.05 0.02 0.04 9 1 0.19 0.06 -0.10 0.40 0.09 -0.26 0.03 -0.03 -0.01 10 1 -0.19 0.06 0.10 0.40 -0.09 -0.26 0.03 0.03 -0.01 11 6 -0.02 -0.01 0.00 -0.01 -0.01 -0.02 -0.08 0.00 0.02 12 1 0.05 -0.02 0.06 0.06 -0.03 0.03 0.32 -0.26 0.24 13 1 0.01 -0.03 -0.10 0.03 0.04 -0.08 0.15 0.27 -0.31 14 6 0.02 -0.01 0.00 -0.01 0.01 -0.02 -0.08 0.00 0.02 15 1 -0.05 -0.02 -0.06 0.06 0.03 0.03 0.32 0.26 0.24 16 1 -0.01 -0.03 0.10 0.03 -0.04 -0.08 0.15 -0.27 -0.31 17 6 -0.25 -0.05 0.08 0.01 0.00 -0.01 -0.01 0.00 0.01 18 8 0.00 -0.02 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 19 6 0.25 -0.05 -0.08 0.01 0.00 -0.01 -0.01 0.00 0.01 20 8 -0.03 -0.13 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.03 -0.13 0.08 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.24 0.22 0.34 -0.14 0.00 0.09 0.22 0.04 -0.16 23 1 0.23 0.22 -0.34 -0.14 0.00 0.09 0.22 -0.04 -0.16 22 23 24 A A A Frequencies -- 877.6389 891.9975 971.1273 Red. masses -- 1.5097 1.1531 1.4851 Frc consts -- 0.6851 0.5406 0.8252 IR Inten -- 1.2841 13.6301 1.0216 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.02 0.00 0.02 -0.01 -0.06 0.01 0.02 2 6 0.03 0.08 -0.01 -0.01 0.02 0.01 0.01 -0.05 -0.01 3 6 -0.03 0.08 0.01 -0.01 -0.02 0.01 -0.01 -0.05 0.01 4 6 0.00 -0.04 -0.02 0.00 -0.02 -0.01 0.06 0.01 -0.02 5 6 0.08 -0.04 0.02 -0.05 -0.01 0.04 0.00 0.03 -0.09 6 1 -0.05 -0.01 0.15 0.29 -0.06 -0.28 -0.25 0.03 0.13 7 6 -0.08 -0.04 -0.02 -0.05 0.01 0.04 0.00 0.03 0.09 8 1 0.05 -0.01 -0.15 0.29 0.06 -0.28 0.25 0.03 -0.13 9 1 0.51 0.18 -0.28 -0.24 -0.06 0.09 0.18 -0.01 -0.15 10 1 -0.51 0.18 0.28 -0.24 0.06 0.09 -0.18 -0.01 0.15 11 6 -0.03 -0.02 0.06 0.02 -0.01 0.00 0.02 0.02 -0.07 12 1 0.14 -0.03 0.19 -0.06 0.09 -0.02 -0.11 0.00 -0.18 13 1 0.03 -0.03 -0.11 -0.04 -0.08 0.07 -0.02 0.02 0.05 14 6 0.03 -0.02 -0.06 0.02 0.01 0.00 -0.02 0.02 0.07 15 1 -0.14 -0.03 -0.19 -0.06 -0.09 -0.02 0.11 0.00 0.18 16 1 -0.03 -0.03 0.11 -0.04 0.08 0.07 0.02 0.02 -0.05 17 6 0.02 0.00 0.00 0.02 0.00 -0.01 0.02 0.00 0.00 18 8 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 19 6 -0.02 0.00 0.00 0.02 0.00 -0.01 -0.02 0.00 0.01 20 8 0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 21 8 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 22 1 -0.02 -0.07 0.02 0.38 0.09 -0.28 -0.41 -0.16 0.32 23 1 0.02 -0.07 -0.02 0.38 -0.09 -0.28 0.41 -0.16 -0.32 25 26 27 A A A Frequencies -- 976.8005 984.8762 996.9039 Red. masses -- 1.3221 1.4598 2.0532 Frc consts -- 0.7432 0.8343 1.2023 IR Inten -- 0.0541 2.7332 0.1057 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.03 -0.04 0.00 0.01 -0.05 0.01 0.04 2 6 -0.07 0.04 0.03 0.01 -0.01 -0.01 -0.02 0.14 0.01 3 6 -0.07 -0.04 0.03 -0.01 -0.01 0.01 0.02 0.14 -0.01 4 6 -0.01 0.00 0.03 0.04 0.00 -0.01 0.05 0.01 -0.04 5 6 0.02 0.01 -0.05 -0.10 0.01 0.09 0.07 -0.07 0.07 6 1 -0.20 0.00 0.14 0.41 -0.04 -0.39 -0.02 -0.11 0.11 7 6 0.02 0.00 -0.05 0.10 0.01 -0.09 -0.07 -0.07 -0.07 8 1 -0.20 0.00 0.13 -0.41 -0.04 0.39 0.01 -0.11 -0.11 9 1 0.37 0.05 -0.28 0.15 0.03 -0.07 -0.34 0.05 0.28 10 1 0.37 -0.05 -0.28 -0.15 0.03 0.07 0.34 0.05 -0.28 11 6 0.03 -0.03 0.03 -0.01 0.00 0.00 0.06 -0.05 0.03 12 1 -0.03 0.15 0.06 0.03 0.00 0.04 -0.08 -0.14 -0.13 13 1 -0.04 -0.17 0.05 0.00 0.00 -0.04 -0.02 -0.11 0.18 14 6 0.03 0.03 0.03 0.01 0.00 0.00 -0.06 -0.05 -0.03 15 1 -0.03 -0.15 0.06 -0.03 -0.01 -0.04 0.08 -0.14 0.13 16 1 -0.04 0.17 0.05 0.00 0.00 0.04 0.02 -0.11 -0.18 17 6 0.01 0.00 -0.02 0.02 0.00 0.00 0.01 0.00 -0.01 18 8 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 19 6 0.01 0.00 -0.02 -0.02 0.00 0.00 -0.01 0.00 0.01 20 8 -0.01 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 21 8 -0.01 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 22 1 0.26 0.17 -0.23 -0.24 -0.13 0.22 -0.28 -0.11 0.22 23 1 0.26 -0.17 -0.23 0.24 -0.13 -0.22 0.29 -0.11 -0.22 28 29 30 A A A Frequencies -- 1059.1401 1063.8802 1068.9582 Red. masses -- 1.6383 2.0726 2.1185 Frc consts -- 1.0828 1.3822 1.4263 IR Inten -- 0.0538 1.9131 19.0515 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.04 0.01 -0.01 0.04 0.08 -0.03 0.08 2 6 0.06 -0.03 -0.03 -0.01 -0.06 0.07 0.01 -0.02 0.00 3 6 -0.06 -0.03 0.03 -0.01 0.06 0.07 -0.01 -0.02 0.00 4 6 0.00 0.00 0.04 0.01 0.01 0.03 -0.08 -0.03 -0.08 5 6 0.02 0.00 0.05 0.01 0.02 0.02 0.00 0.00 0.02 6 1 0.13 0.15 0.07 0.06 0.16 0.09 0.08 0.08 0.02 7 6 -0.02 0.00 -0.05 0.01 -0.02 0.02 0.00 0.00 -0.02 8 1 -0.13 0.15 -0.07 0.06 -0.16 0.09 -0.08 0.08 -0.02 9 1 0.17 0.03 -0.17 0.30 0.08 0.41 0.06 0.00 -0.06 10 1 -0.17 0.03 0.17 0.30 -0.08 0.41 -0.06 0.00 0.06 11 6 0.13 0.00 0.02 -0.03 0.14 -0.12 0.03 0.00 0.02 12 1 -0.21 0.04 -0.24 -0.04 0.18 -0.08 -0.03 0.03 -0.02 13 1 0.01 0.11 0.45 -0.01 0.18 -0.08 0.01 0.07 0.14 14 6 -0.13 0.00 -0.02 -0.03 -0.14 -0.12 -0.03 0.00 -0.02 15 1 0.21 0.04 0.24 -0.04 -0.18 -0.08 0.03 0.04 0.02 16 1 -0.01 0.11 -0.45 -0.01 -0.18 -0.08 -0.01 0.07 -0.14 17 6 0.00 0.00 0.03 0.00 -0.01 -0.01 -0.03 -0.03 -0.05 18 8 0.00 -0.03 0.00 -0.01 0.00 -0.01 0.00 0.18 0.00 19 6 0.00 0.00 -0.02 0.00 0.01 -0.01 0.03 -0.03 0.05 20 8 0.00 0.01 0.00 -0.01 -0.02 0.00 -0.01 -0.07 0.00 21 8 0.00 0.01 0.00 -0.01 0.02 0.00 0.01 -0.07 0.00 22 1 0.22 -0.03 -0.04 0.12 0.17 -0.15 -0.46 0.38 -0.23 23 1 -0.22 -0.03 0.04 0.12 -0.17 -0.15 0.46 0.38 0.23 31 32 33 A A A Frequencies -- 1095.9966 1099.5645 1101.8768 Red. masses -- 1.1738 5.1293 1.6995 Frc consts -- 0.8307 3.6538 1.2157 IR Inten -- 3.2128 2.8663 9.3912 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.03 0.03 0.23 -0.01 0.20 -0.03 0.02 0.01 2 6 0.01 -0.01 -0.02 0.01 -0.02 -0.02 -0.06 -0.08 0.08 3 6 0.01 0.01 -0.02 0.01 0.02 -0.02 0.06 -0.08 -0.08 4 6 0.05 0.03 0.03 0.23 0.01 0.20 0.04 0.02 -0.01 5 6 0.00 0.00 0.01 0.00 0.00 0.02 0.05 0.00 0.01 6 1 0.01 0.00 -0.01 0.01 -0.03 -0.02 0.15 0.36 0.20 7 6 0.00 0.00 0.01 0.00 0.00 0.02 -0.05 0.00 -0.01 8 1 0.01 0.00 -0.01 0.02 0.03 -0.02 -0.15 0.36 -0.20 9 1 -0.13 -0.01 -0.04 -0.15 0.00 -0.09 -0.15 -0.11 -0.02 10 1 -0.13 0.01 -0.04 -0.15 0.00 -0.09 0.15 -0.11 0.02 11 6 0.00 -0.02 0.01 0.00 -0.02 0.01 -0.02 0.01 0.10 12 1 -0.01 -0.11 -0.05 0.00 -0.10 -0.04 0.12 0.17 0.27 13 1 0.02 0.03 0.03 0.01 0.00 0.00 0.07 0.26 0.12 14 6 0.00 0.02 0.01 0.00 0.02 0.01 0.02 0.01 -0.10 15 1 -0.01 0.11 -0.04 0.00 0.10 -0.04 -0.12 0.17 -0.27 16 1 0.02 -0.03 0.03 0.01 0.00 0.01 -0.07 0.26 -0.12 17 6 -0.03 0.00 0.00 -0.01 -0.07 -0.04 0.00 0.01 0.00 18 8 0.02 0.00 0.01 -0.23 0.00 -0.17 0.00 -0.03 0.00 19 6 -0.03 0.00 0.00 -0.01 0.07 -0.04 0.00 0.01 0.00 20 8 -0.01 -0.03 -0.01 -0.06 -0.13 -0.04 0.00 0.01 0.00 21 8 -0.01 0.03 -0.01 -0.06 0.13 -0.04 0.00 0.01 0.00 22 1 -0.32 0.56 -0.22 0.36 -0.22 0.33 -0.11 -0.09 0.14 23 1 -0.32 -0.56 -0.22 0.36 0.22 0.33 0.11 -0.09 -0.14 34 35 36 A A A Frequencies -- 1160.6155 1167.5039 1182.3507 Red. masses -- 1.1602 1.1564 1.2247 Frc consts -- 0.9208 0.9287 1.0087 IR Inten -- 1.3458 3.2344 0.6734 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 2 6 0.03 -0.03 -0.01 -0.01 0.00 0.01 -0.02 -0.04 0.04 3 6 0.03 0.03 -0.01 0.01 0.00 -0.01 -0.02 0.04 0.04 4 6 0.02 -0.01 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 5 6 0.03 -0.03 0.03 0.00 -0.01 0.00 0.04 -0.02 0.03 6 1 0.03 -0.01 0.04 -0.01 -0.03 -0.01 0.21 0.41 0.22 7 6 0.03 0.03 0.03 0.00 -0.01 0.00 0.04 0.02 0.03 8 1 0.03 0.01 0.04 0.01 -0.03 0.01 0.21 -0.41 0.22 9 1 -0.12 0.02 -0.08 -0.06 0.00 -0.12 -0.20 0.06 -0.38 10 1 -0.12 -0.02 -0.08 0.06 0.00 0.12 -0.20 -0.05 -0.38 11 6 -0.05 0.00 -0.02 0.08 0.00 -0.02 -0.01 -0.02 -0.05 12 1 0.09 0.39 0.29 0.01 0.51 0.17 -0.05 -0.10 -0.12 13 1 -0.09 -0.35 -0.30 -0.07 -0.41 -0.08 0.02 0.08 -0.01 14 6 -0.05 0.00 -0.02 -0.08 0.00 0.02 -0.01 0.02 -0.05 15 1 0.09 -0.38 0.29 -0.01 0.51 -0.17 -0.05 0.10 -0.12 16 1 -0.09 0.35 -0.30 0.07 -0.41 0.08 0.02 -0.08 -0.01 17 6 -0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 19 6 -0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 22 1 -0.09 0.03 0.01 -0.02 0.00 0.01 0.08 -0.03 -0.02 23 1 -0.09 -0.03 0.01 0.02 0.00 -0.01 0.08 0.03 -0.02 37 38 39 A A A Frequencies -- 1198.6584 1203.1073 1208.2233 Red. masses -- 1.4803 1.5018 2.0223 Frc consts -- 1.2531 1.2807 1.7393 IR Inten -- 92.4708 0.8578 162.3032 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.02 0.02 0.01 0.00 -0.01 0.03 -0.02 2 6 0.01 0.01 0.02 0.03 0.09 -0.02 -0.02 -0.01 -0.01 3 6 -0.01 0.01 -0.02 0.03 -0.09 -0.02 0.02 -0.01 0.01 4 6 0.01 0.02 0.02 0.02 -0.01 0.00 0.01 0.03 0.02 5 6 0.00 -0.02 0.01 -0.07 0.05 -0.04 0.00 0.01 -0.01 6 1 -0.11 -0.27 -0.09 0.21 0.55 0.10 0.10 0.26 0.09 7 6 0.00 -0.02 -0.01 -0.07 -0.05 -0.04 0.00 0.01 0.01 8 1 0.11 -0.27 0.09 0.21 -0.55 0.10 -0.10 0.26 -0.09 9 1 -0.31 0.01 -0.47 0.11 -0.10 0.21 0.25 -0.02 0.42 10 1 0.31 0.01 0.47 0.11 0.10 0.22 -0.25 -0.01 -0.42 11 6 -0.01 0.01 0.01 0.00 -0.04 0.03 0.01 -0.01 -0.01 12 1 0.01 0.04 0.04 0.07 0.10 0.15 0.01 0.02 0.01 13 1 0.03 0.18 0.06 -0.01 -0.06 0.04 -0.04 -0.19 -0.07 14 6 0.01 0.01 -0.01 0.00 0.04 0.03 -0.01 -0.01 0.01 15 1 -0.01 0.04 -0.04 0.07 -0.10 0.15 -0.01 0.02 -0.01 16 1 -0.03 0.18 -0.06 -0.01 0.06 0.04 0.04 -0.19 0.07 17 6 0.05 -0.07 0.05 0.00 0.00 0.00 0.08 -0.10 0.07 18 8 0.00 0.12 0.00 0.00 0.00 -0.01 0.00 0.18 0.00 19 6 -0.05 -0.07 -0.05 0.00 0.00 0.00 -0.08 -0.10 -0.07 20 8 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 -0.03 0.00 21 8 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 -0.03 0.00 22 1 0.11 -0.12 0.08 -0.07 0.01 0.03 0.21 -0.21 0.11 23 1 -0.11 -0.12 -0.08 -0.07 -0.01 0.03 -0.21 -0.21 -0.11 40 41 42 A A A Frequencies -- 1242.7559 1303.9782 1335.8818 Red. masses -- 1.1072 2.6335 1.3208 Frc consts -- 1.0075 2.6383 1.3887 IR Inten -- 3.2009 0.0540 0.0014 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 0.17 0.09 0.16 0.01 0.00 0.01 2 6 0.01 0.02 0.00 0.01 -0.01 0.00 -0.04 0.02 -0.07 3 6 0.01 -0.02 0.00 -0.01 -0.01 0.00 0.04 0.02 0.07 4 6 0.01 -0.01 0.00 -0.17 0.09 -0.16 -0.01 0.00 -0.01 5 6 -0.02 -0.01 -0.02 0.00 0.01 0.00 -0.03 -0.06 -0.02 6 1 -0.03 -0.04 -0.04 -0.03 -0.07 -0.02 0.18 0.39 0.14 7 6 -0.02 0.01 -0.02 0.00 0.01 0.00 0.03 -0.06 0.02 8 1 -0.03 0.04 -0.04 0.03 -0.07 0.02 -0.18 0.39 -0.14 9 1 -0.12 -0.01 -0.23 0.03 0.00 0.00 -0.20 0.02 -0.31 10 1 -0.12 0.01 -0.23 -0.03 0.00 0.00 0.20 0.02 0.31 11 6 0.00 0.05 0.00 0.00 -0.01 0.00 -0.01 0.05 0.01 12 1 0.07 0.36 0.22 -0.02 0.03 0.00 -0.02 -0.22 -0.12 13 1 0.06 0.40 0.28 0.01 0.05 0.02 -0.05 -0.23 -0.16 14 6 0.00 -0.05 0.00 0.00 -0.01 0.00 0.01 0.05 -0.01 15 1 0.07 -0.36 0.22 0.02 0.03 0.00 0.02 -0.22 0.12 16 1 0.06 -0.40 0.28 -0.01 0.05 -0.02 0.05 -0.23 0.16 17 6 0.00 0.00 0.00 -0.07 0.03 -0.05 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.07 0.03 0.05 0.00 0.00 0.00 20 8 0.00 0.00 0.00 -0.02 -0.05 -0.02 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.02 -0.05 0.02 0.00 0.00 0.00 22 1 -0.05 0.00 0.02 0.21 -0.57 0.21 0.02 -0.03 0.00 23 1 -0.05 0.00 0.02 -0.21 -0.57 -0.21 -0.02 -0.03 0.00 43 44 45 A A A Frequencies -- 1391.4930 1401.5342 1409.4194 Red. masses -- 8.1486 1.1166 3.5020 Frc consts -- 9.2960 1.2923 4.0988 IR Inten -- 220.4067 5.3831 1.5362 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 -0.02 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 0.00 -0.01 0.00 -0.02 0.02 0.01 0.09 -0.04 3 6 -0.01 0.00 -0.01 0.00 -0.02 -0.02 0.01 -0.09 -0.04 4 6 -0.11 0.02 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.01 0.00 0.00 0.01 0.01 0.00 -0.02 0.03 -0.01 6 1 0.00 0.00 0.02 -0.03 -0.06 -0.02 0.04 0.11 -0.01 7 6 0.01 0.00 0.00 -0.01 0.01 0.00 -0.02 -0.03 -0.01 8 1 0.00 0.00 0.02 0.03 -0.06 0.02 0.04 -0.11 -0.01 9 1 -0.01 0.01 -0.02 0.00 -0.02 -0.01 -0.14 -0.07 -0.35 10 1 -0.01 -0.01 -0.02 0.00 -0.02 0.01 -0.14 0.07 -0.35 11 6 0.00 0.02 -0.01 -0.01 0.06 -0.03 0.03 0.29 0.12 12 1 0.10 -0.08 0.05 0.35 -0.25 0.19 -0.07 -0.19 -0.19 13 1 -0.06 -0.04 0.13 -0.23 -0.24 0.40 -0.05 -0.27 -0.27 14 6 0.00 -0.02 -0.01 0.01 0.06 0.03 0.03 -0.29 0.12 15 1 0.10 0.08 0.05 -0.35 -0.25 -0.19 -0.08 0.18 -0.19 16 1 -0.06 0.04 0.13 0.23 -0.24 -0.39 -0.05 0.27 -0.27 17 6 0.33 -0.22 0.26 0.00 0.00 0.00 0.00 0.00 0.00 18 8 -0.26 0.00 -0.20 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.33 0.22 0.26 0.00 0.00 0.00 0.00 0.00 0.00 20 8 -0.02 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 8 -0.02 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.23 0.25 -0.20 0.00 -0.01 0.00 -0.01 -0.01 0.02 23 1 -0.23 -0.25 -0.20 0.00 -0.01 0.00 -0.01 0.01 0.02 46 47 48 A A A Frequencies -- 1415.1916 1442.3840 1470.8874 Red. masses -- 1.1213 2.2877 6.0525 Frc consts -- 1.3231 2.8042 7.7152 IR Inten -- 3.2296 2.8749 95.6953 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.10 0.38 -0.03 2 6 0.00 -0.01 0.00 0.02 -0.08 0.08 0.02 0.06 0.18 3 6 0.00 0.01 0.00 -0.02 -0.07 -0.08 0.02 -0.06 0.18 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.10 -0.38 -0.03 5 6 0.01 -0.01 0.01 0.03 0.05 0.02 -0.07 -0.15 -0.06 6 1 0.01 0.00 0.01 -0.11 -0.23 -0.07 0.01 -0.06 -0.06 7 6 0.01 0.01 0.01 -0.03 0.05 -0.02 -0.07 0.15 -0.06 8 1 0.01 0.00 0.01 0.11 -0.23 0.07 0.01 0.06 -0.06 9 1 0.00 0.01 -0.01 0.05 -0.07 0.02 0.13 -0.01 -0.11 10 1 0.00 -0.01 -0.01 -0.05 -0.07 -0.02 0.13 0.01 -0.11 11 6 -0.01 0.04 -0.05 0.05 0.10 0.17 0.00 0.01 -0.06 12 1 0.35 -0.25 0.19 -0.15 -0.28 -0.23 -0.04 -0.19 -0.17 13 1 -0.23 -0.24 0.40 0.02 -0.33 -0.32 -0.02 -0.11 -0.08 14 6 -0.01 -0.04 -0.05 -0.05 0.10 -0.17 0.00 -0.01 -0.06 15 1 0.35 0.25 0.19 0.15 -0.28 0.23 -0.04 0.19 -0.17 16 1 -0.23 0.24 0.40 -0.02 -0.33 0.32 -0.02 0.11 -0.08 17 6 -0.01 0.01 -0.01 0.00 0.00 0.00 -0.01 -0.03 0.03 18 8 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 19 6 -0.01 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.03 0.03 20 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 21 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 22 1 0.02 -0.01 0.01 -0.02 0.00 0.01 -0.37 -0.07 -0.07 23 1 0.02 0.01 0.01 0.02 0.00 -0.01 -0.37 0.07 -0.07 49 50 51 A A A Frequencies -- 1544.1051 1665.7432 1691.7143 Red. masses -- 4.5785 9.5865 8.3899 Frc consts -- 6.4317 15.6720 14.1470 IR Inten -- 1.8845 14.2792 17.1291 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.07 0.00 -0.01 0.33 0.03 0.01 0.00 -0.01 2 6 0.17 0.01 0.22 -0.11 -0.12 -0.16 0.26 0.13 0.31 3 6 0.17 -0.01 0.22 -0.11 0.12 -0.16 -0.26 0.13 -0.31 4 6 -0.01 0.07 0.00 -0.01 -0.33 0.03 -0.01 0.00 0.01 5 6 -0.09 0.24 -0.08 0.14 0.44 0.12 -0.25 -0.19 -0.23 6 1 -0.26 -0.15 -0.23 -0.08 0.02 0.00 0.02 0.31 -0.03 7 6 -0.09 -0.24 -0.08 0.14 -0.44 0.12 0.25 -0.19 0.23 8 1 -0.26 0.15 -0.23 -0.08 -0.02 0.00 -0.02 0.31 0.03 9 1 -0.25 -0.05 -0.29 -0.10 0.10 -0.08 0.04 0.15 0.13 10 1 -0.25 0.05 -0.29 -0.10 -0.10 -0.08 -0.04 0.15 -0.13 11 6 -0.03 -0.03 -0.08 0.00 -0.02 0.03 0.03 0.01 0.08 12 1 0.00 -0.08 -0.05 0.04 0.08 0.08 0.03 0.01 0.04 13 1 -0.03 -0.12 -0.13 -0.01 0.08 0.11 -0.01 0.05 0.15 14 6 -0.03 0.03 -0.08 0.00 0.02 0.03 -0.03 0.01 -0.08 15 1 0.00 0.08 -0.05 0.04 -0.08 0.08 -0.03 0.01 -0.04 16 1 -0.03 0.12 -0.13 -0.01 -0.08 0.11 0.01 0.05 -0.15 17 6 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 18 8 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.01 0.01 0.00 0.01 0.00 0.00 20 8 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.00 0.00 21 8 0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 22 1 0.07 0.02 0.01 -0.09 -0.05 -0.18 -0.01 0.00 0.00 23 1 0.07 -0.02 0.01 -0.09 0.05 -0.18 0.01 0.00 0.00 52 53 54 A A A Frequencies -- 2098.6349 2176.0115 2980.7239 Red. masses -- 13.1566 12.8710 1.0869 Frc consts -- 34.1403 35.9073 5.6898 IR Inten -- 632.3332 202.3992 0.0432 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.04 -0.03 -0.05 0.01 -0.04 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 4 6 0.03 -0.04 0.03 -0.05 -0.01 -0.04 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 10 1 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 0.02 12 1 0.00 0.00 0.01 0.00 -0.01 0.00 0.34 0.18 -0.38 13 1 0.01 0.00 0.01 -0.01 -0.01 0.00 0.40 -0.16 0.14 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 -0.02 15 1 0.00 0.00 -0.01 0.00 0.01 0.00 -0.34 0.18 0.38 16 1 -0.01 0.00 -0.01 -0.01 0.01 0.00 -0.40 -0.16 -0.14 17 6 0.26 0.49 0.19 0.23 0.53 0.17 0.00 0.00 0.00 18 8 0.00 0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 19 6 -0.26 0.49 -0.19 0.23 -0.53 0.17 0.00 0.00 0.00 20 8 -0.15 -0.34 -0.11 -0.14 -0.31 -0.10 0.00 0.00 0.00 21 8 0.15 -0.34 0.11 -0.14 0.31 -0.10 0.00 0.00 0.00 22 1 0.00 0.02 -0.03 -0.02 -0.07 -0.04 0.00 0.00 0.00 23 1 0.00 0.02 0.03 -0.02 0.07 -0.04 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3003.3986 3071.9272 3073.1648 Red. masses -- 1.0939 1.0479 1.0517 Frc consts -- 5.8138 5.8261 5.8519 IR Inten -- 17.1003 11.7130 4.7076 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 10 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 11 6 0.06 0.00 -0.02 -0.02 0.02 -0.03 -0.01 0.03 -0.03 12 1 -0.34 -0.19 0.39 -0.30 -0.13 0.29 -0.31 -0.14 0.31 13 1 -0.38 0.16 -0.14 0.50 -0.18 0.13 0.49 -0.18 0.13 14 6 0.06 0.00 -0.02 -0.02 -0.02 -0.03 0.01 0.03 0.03 15 1 -0.34 0.19 0.39 -0.30 0.13 0.30 0.31 -0.14 -0.31 16 1 -0.38 -0.16 -0.14 0.50 0.18 0.14 -0.49 -0.17 -0.13 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3165.2187 3166.3848 3186.6259 Red. masses -- 1.0789 1.0780 1.0773 Frc consts -- 6.3685 6.3681 6.4456 IR Inten -- 57.6592 4.6848 32.5634 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 -0.05 0.00 0.01 0.05 0.00 0.00 0.01 0.00 3 6 0.01 -0.06 0.00 0.01 -0.05 0.00 0.00 0.01 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 -0.01 0.01 0.00 0.01 -0.03 0.03 -0.04 6 1 0.06 -0.06 0.07 -0.08 0.08 -0.10 0.39 -0.35 0.46 7 6 0.00 0.00 0.01 0.01 0.00 0.01 0.03 0.03 0.04 8 1 -0.06 -0.06 -0.07 -0.08 -0.08 -0.10 -0.39 -0.35 -0.46 9 1 -0.10 0.69 0.07 -0.10 0.67 0.07 0.02 -0.11 -0.01 10 1 0.10 0.68 -0.07 -0.10 -0.68 0.07 -0.02 -0.11 0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 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 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 23 1 0.01 -0.01 0.01 -0.01 0.01 -0.01 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3196.8264 3224.4685 3230.5684 Red. masses -- 1.0863 1.0806 1.0871 Frc consts -- 6.5410 6.6195 6.6846 IR Inten -- 59.2230 46.3206 82.8203 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 0.04 -0.04 -0.02 0.04 -0.04 2 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.02 0.04 0.04 -0.02 -0.04 -0.04 5 6 -0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.38 -0.35 0.45 0.00 0.00 0.00 0.01 -0.01 0.01 7 6 -0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.38 0.35 0.45 0.00 0.00 0.00 0.01 0.01 0.01 9 1 -0.02 0.14 0.01 0.00 -0.02 0.00 0.00 0.02 0.00 10 1 -0.02 -0.14 0.01 0.00 -0.02 0.00 0.00 -0.02 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 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 -0.01 -0.02 -0.02 -0.24 -0.41 -0.52 0.23 0.41 0.52 23 1 -0.01 0.02 -0.02 0.24 -0.41 0.52 0.23 -0.41 0.52 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 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: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1479.192382048.749422671.94884 X 1.00000 0.00001 0.00255 Y -0.00001 1.00000 -0.00001 Z -0.00255 0.00001 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05855 0.04228 0.03242 Rotational constants (GHZ): 1.22009 0.88090 0.67544 1 imaginary frequencies ignored. Zero-point vibrational energy 486508.0 (Joules/Mol) 116.27820 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 87.59 178.24 200.31 241.05 314.98 (Kelvin) 337.75 370.96 517.17 562.03 642.45 720.60 798.37 837.27 865.48 970.11 1004.41 1056.82 1110.08 1154.53 1179.51 1262.73 1283.38 1397.23 1405.40 1417.02 1434.32 1523.86 1530.68 1537.99 1576.89 1582.03 1585.35 1669.86 1679.78 1701.14 1724.60 1731.00 1738.36 1788.05 1876.13 1922.03 2002.05 2016.49 2027.84 2036.14 2075.27 2116.28 2221.62 2396.63 2434.00 3019.46 3130.79 4288.59 4321.22 4419.81 4421.59 4554.04 4555.72 4584.84 4599.51 4639.29 4648.06 Zero-point correction= 0.185301 (Hartree/Particle) Thermal correction to Energy= 0.195302 Thermal correction to Enthalpy= 0.196246 Thermal correction to Gibbs Free Energy= 0.149539 Sum of electronic and zero-point Energies= 0.134881 Sum of electronic and thermal Energies= 0.144882 Sum of electronic and thermal Enthalpies= 0.145826 Sum of electronic and thermal Free Energies= 0.099119 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.554 39.241 98.304 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.472 Vibrational 120.776 33.279 26.394 Vibration 1 0.597 1.973 4.429 Vibration 2 0.610 1.929 3.039 Vibration 3 0.615 1.914 2.814 Vibration 4 0.624 1.882 2.463 Vibration 5 0.647 1.812 1.968 Vibration 6 0.655 1.788 1.842 Vibration 7 0.667 1.750 1.676 Vibration 8 0.734 1.556 1.124 Vibration 9 0.758 1.490 0.998 Vibration 10 0.806 1.369 0.806 Vibration 11 0.856 1.248 0.656 Vibration 12 0.910 1.129 0.534 Vibration 13 0.939 1.070 0.482 Vibration 14 0.960 1.029 0.447 Q Log10(Q) Ln(Q) Total Bot 0.164896D-68 -68.782790 -158.378227 Total V=0 0.281592D+17 16.449620 37.876650 Vib (Bot) 0.173331D-82 -82.761123 -190.564528 Vib (Bot) 1 0.339190D+01 0.530442 1.221389 Vib (Bot) 2 0.164806D+01 0.216972 0.499596 Vib (Bot) 3 0.146078D+01 0.164584 0.378970 Vib (Bot) 4 0.120380D+01 0.080554 0.185482 Vib (Bot) 5 0.903933D+00 -0.043864 -0.101000 Vib (Bot) 6 0.837271D+00 -0.077134 -0.177608 Vib (Bot) 7 0.754132D+00 -0.122552 -0.282187 Vib (Bot) 8 0.510099D+00 -0.292346 -0.673151 Vib (Bot) 9 0.459388D+00 -0.337820 -0.777860 Vib (Bot) 10 0.385132D+00 -0.414390 -0.954169 Vib (Bot) 11 0.327908D+00 -0.484248 -1.115022 Vib (Bot) 12 0.281481D+00 -0.550550 -1.267689 Vib (Bot) 13 0.261348D+00 -0.582780 -1.341902 Vib (Bot) 14 0.247838D+00 -0.605833 -1.394981 Vib (V=0) 0.295997D+03 2.471287 5.690349 Vib (V=0) 1 0.392855D+01 0.594232 1.368270 Vib (V=0) 2 0.222223D+01 0.346790 0.798513 Vib (V=0) 3 0.204398D+01 0.310477 0.714899 Vib (V=0) 4 0.180351D+01 0.256118 0.589733 Vib (V=0) 5 0.153300D+01 0.185543 0.427228 Vib (V=0) 6 0.147520D+01 0.168852 0.388796 Vib (V=0) 7 0.140483D+01 0.147623 0.339916 Vib (V=0) 8 0.121428D+01 0.084320 0.194154 Vib (V=0) 9 0.117900D+01 0.071513 0.164664 Vib (V=0) 10 0.113113D+01 0.053513 0.123218 Vib (V=0) 11 0.109793D+01 0.040576 0.093429 Vib (V=0) 12 0.107379D+01 0.030918 0.071192 Vib (V=0) 13 0.106418D+01 0.027016 0.062208 Vib (V=0) 14 0.105805D+01 0.024508 0.056431 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.101863D+07 6.008017 13.833971 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000080568 -0.000099229 0.000021924 2 6 0.000018202 0.000004009 0.000021117 3 6 -0.000012306 -0.000011577 0.000021464 4 6 -0.000032648 0.000101517 -0.000021611 5 6 -0.000026551 0.000016726 -0.000011271 6 1 0.000004127 0.000008751 0.000002891 7 6 -0.000007333 -0.000024322 -0.000036533 8 1 0.000006005 -0.000000175 0.000001757 9 1 0.000011614 0.000007379 -0.000000673 10 1 -0.000002821 -0.000002352 -0.000007565 11 6 -0.000010877 0.000006828 -0.000002317 12 1 0.000001923 -0.000003260 0.000005534 13 1 -0.000000075 -0.000001312 -0.000004080 14 6 0.000004593 -0.000013580 0.000010085 15 1 -0.000003092 0.000002773 0.000000699 16 1 0.000000307 -0.000001519 -0.000003639 17 6 -0.000012399 0.000019142 -0.000024511 18 8 -0.000009872 -0.000000789 -0.000010506 19 6 0.000004397 -0.000005147 0.000040194 20 8 -0.000000937 0.000007457 0.000000950 21 8 0.000006678 -0.000005773 -0.000007774 22 1 -0.000009618 -0.000004909 0.000003030 23 1 -0.000009885 -0.000000638 0.000000836 ------------------------------------------------------------------- Cartesian Forces: Max 0.000101517 RMS 0.000023367 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000074965 RMS 0.000008847 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.06895 0.00192 0.00418 0.00812 0.00833 Eigenvalues --- 0.01158 0.01209 0.01268 0.01803 0.01814 Eigenvalues --- 0.02283 0.02495 0.02720 0.03329 0.03390 Eigenvalues --- 0.03488 0.03514 0.03671 0.03788 0.03817 Eigenvalues --- 0.03884 0.04445 0.04966 0.04988 0.06275 Eigenvalues --- 0.06519 0.07151 0.07720 0.07986 0.08413 Eigenvalues --- 0.09240 0.11052 0.11083 0.11590 0.12005 Eigenvalues --- 0.13307 0.14380 0.16819 0.17316 0.25817 Eigenvalues --- 0.30816 0.31428 0.31613 0.32105 0.33622 Eigenvalues --- 0.34301 0.35234 0.35279 0.35699 0.36325 Eigenvalues --- 0.37292 0.38078 0.38876 0.39482 0.40227 Eigenvalues --- 0.40623 0.43480 0.50259 0.53251 0.60945 Eigenvalues --- 0.67510 1.17542 1.18482 Eigenvectors required to have negative eigenvalues: R1 R8 R2 D15 D17 1 0.56852 0.56823 -0.14904 -0.13629 0.13625 R5 R9 R15 D30 D53 1 -0.13102 -0.13099 0.12991 0.11392 -0.11390 Angle between quadratic step and forces= 73.95 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00027995 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.10082 -0.00001 0.00000 0.00063 0.00063 4.10145 R2 2.66458 0.00007 0.00000 0.00014 0.00014 2.66472 R3 2.81241 -0.00003 0.00000 -0.00014 -0.00014 2.81227 R4 2.06469 0.00000 0.00000 -0.00001 -0.00001 2.06467 R5 2.63504 0.00002 0.00000 -0.00005 -0.00005 2.63499 R6 2.08294 0.00000 0.00000 0.00000 0.00000 2.08295 R7 2.81529 0.00000 0.00000 -0.00004 -0.00004 2.81524 R8 4.10157 -0.00002 0.00000 -0.00012 -0.00012 4.10145 R9 2.63499 0.00002 0.00000 0.00000 0.00000 2.63499 R10 2.08295 0.00000 0.00000 0.00000 0.00000 2.08295 R11 2.81525 0.00000 0.00000 0.00000 0.00000 2.81524 R12 2.81218 0.00002 0.00000 0.00009 0.00009 2.81227 R13 2.06469 0.00000 0.00000 -0.00001 -0.00001 2.06467 R14 2.07774 0.00000 0.00000 -0.00001 -0.00001 2.07773 R15 2.63950 -0.00001 0.00000 -0.00001 -0.00001 2.63950 R16 2.07774 0.00000 0.00000 -0.00001 -0.00001 2.07773 R17 2.12815 0.00000 0.00000 0.00000 0.00000 2.12815 R18 2.12409 0.00000 0.00000 0.00000 0.00000 2.12409 R19 2.87630 0.00001 0.00000 0.00002 0.00002 2.87632 R20 2.12815 0.00000 0.00000 -0.00001 -0.00001 2.12815 R21 2.12409 0.00000 0.00000 -0.00001 -0.00001 2.12409 R22 2.66380 0.00000 0.00000 0.00002 0.00002 2.66382 R23 2.30647 -0.00001 0.00000 0.00000 0.00000 2.30648 R24 2.66388 -0.00001 0.00000 -0.00006 -0.00006 2.66382 R25 2.30649 -0.00001 0.00000 -0.00001 -0.00001 2.30648 A1 1.87518 -0.00001 0.00000 -0.00002 -0.00002 1.87516 A2 1.73785 0.00001 0.00000 0.00031 0.00031 1.73816 A3 1.56441 0.00000 0.00000 -0.00018 -0.00018 1.56423 A4 1.86725 -0.00001 0.00000 0.00001 0.00001 1.86726 A5 2.19886 0.00000 0.00000 -0.00008 -0.00008 2.19878 A6 2.10152 0.00000 0.00000 0.00003 0.00003 2.10155 A7 1.61867 0.00000 0.00000 -0.00015 -0.00015 1.61852 A8 1.70264 0.00000 0.00000 0.00000 0.00000 1.70263 A9 1.74211 0.00000 0.00000 -0.00027 -0.00027 1.74184 A10 2.10288 0.00000 0.00000 -0.00007 -0.00007 2.10281 A11 2.08892 0.00000 0.00000 0.00015 0.00015 2.08907 A12 2.02201 0.00000 0.00000 0.00008 0.00008 2.02209 A13 1.61869 0.00000 0.00000 -0.00017 -0.00017 1.61852 A14 1.70239 0.00000 0.00000 0.00025 0.00025 1.70263 A15 1.74186 0.00000 0.00000 -0.00002 -0.00002 1.74184 A16 2.10288 0.00000 0.00000 -0.00007 -0.00007 2.10281 A17 2.08894 0.00000 0.00000 0.00013 0.00013 2.08907 A18 2.02217 0.00000 0.00000 -0.00008 -0.00008 2.02209 A19 1.87519 -0.00001 0.00000 -0.00003 -0.00003 1.87516 A20 1.86733 -0.00001 0.00000 -0.00007 -0.00007 1.86726 A21 2.19873 0.00001 0.00000 0.00005 0.00005 2.19878 A22 1.73826 0.00001 0.00000 -0.00010 -0.00010 1.73816 A23 1.56399 0.00000 0.00000 0.00024 0.00024 1.56423 A24 2.10160 0.00000 0.00000 -0.00004 -0.00004 2.10155 A25 2.10776 0.00000 0.00000 0.00004 0.00004 2.10780 A26 2.06147 0.00000 0.00000 0.00005 0.00005 2.06152 A27 2.10134 -0.00001 0.00000 -0.00005 -0.00005 2.10129 A28 2.06150 0.00000 0.00000 0.00001 0.00001 2.06152 A29 2.10778 0.00000 0.00000 0.00001 0.00001 2.10780 A30 2.10129 0.00000 0.00000 0.00000 0.00000 2.10129 A31 1.87293 0.00000 0.00000 0.00006 0.00006 1.87300 A32 1.92419 0.00000 0.00000 -0.00003 -0.00003 1.92416 A33 1.98119 0.00001 0.00000 0.00007 0.00007 1.98125 A34 1.85507 0.00000 0.00000 -0.00004 -0.00004 1.85503 A35 1.90518 -0.00001 0.00000 -0.00004 -0.00004 1.90514 A36 1.92033 0.00000 0.00000 -0.00003 -0.00003 1.92031 A37 1.98127 0.00000 0.00000 -0.00002 -0.00002 1.98125 A38 1.87297 0.00000 0.00000 0.00003 0.00003 1.87300 A39 1.92419 0.00000 0.00000 -0.00003 -0.00003 1.92416 A40 1.90517 -0.00001 0.00000 -0.00003 -0.00003 1.90514 A41 1.92027 0.00001 0.00000 0.00004 0.00004 1.92031 A42 1.85502 0.00000 0.00000 0.00002 0.00002 1.85503 A43 1.90326 0.00001 0.00000 0.00004 0.00004 1.90330 A44 2.35355 0.00000 0.00000 0.00002 0.00002 2.35357 A45 2.02638 -0.00001 0.00000 -0.00006 -0.00006 2.02631 A46 1.88350 0.00001 0.00000 0.00001 0.00001 1.88351 A47 1.90328 -0.00001 0.00000 0.00001 0.00001 1.90330 A48 2.35362 0.00000 0.00000 -0.00005 -0.00005 2.35357 A49 2.02628 0.00000 0.00000 0.00004 0.00004 2.02631 D1 -1.03652 0.00000 0.00000 0.00037 0.00037 -1.03615 D2 3.13052 0.00000 0.00000 0.00047 0.00047 3.13099 D3 1.07117 0.00000 0.00000 0.00045 0.00045 1.07162 D4 -2.97934 0.00001 0.00000 0.00023 0.00023 -2.97911 D5 1.18770 0.00001 0.00000 0.00033 0.00033 1.18803 D6 -0.87165 0.00001 0.00000 0.00031 0.00031 -0.87134 D7 1.19526 0.00000 0.00000 0.00021 0.00021 1.19547 D8 -0.92088 0.00000 0.00000 0.00031 0.00031 -0.92058 D9 -2.98024 0.00000 0.00000 0.00029 0.00029 -2.97995 D10 0.00045 0.00000 0.00000 -0.00045 -0.00045 0.00000 D11 -1.85276 0.00000 0.00000 -0.00029 -0.00029 -1.85306 D12 1.79230 0.00000 0.00000 -0.00014 -0.00014 1.79216 D13 1.85316 0.00001 0.00000 -0.00010 -0.00010 1.85306 D14 -0.00005 0.00001 0.00000 0.00005 0.00005 0.00000 D15 -2.63818 0.00001 0.00000 0.00021 0.00021 -2.63797 D16 -1.79199 0.00000 0.00000 -0.00016 -0.00016 -1.79216 D17 2.63798 0.00000 0.00000 0.00000 0.00000 2.63797 D18 -0.00015 0.00000 0.00000 0.00015 0.00015 0.00000 D19 1.93902 -0.00001 0.00000 0.00022 0.00022 1.93924 D20 -1.20550 -0.00001 0.00000 0.00023 0.00023 -1.20527 D21 -0.01004 0.00000 0.00000 0.00011 0.00011 -0.00992 D22 3.12863 0.00000 0.00000 0.00012 0.00012 3.12875 D23 -2.68179 0.00001 0.00000 0.00020 0.00020 -2.68159 D24 0.45687 0.00001 0.00000 0.00021 0.00021 0.45709 D25 -1.77579 0.00000 0.00000 -0.00025 -0.00025 -1.77605 D26 1.19645 0.00001 0.00000 -0.00003 -0.00003 1.19642 D27 -0.02306 -0.00001 0.00000 -0.00036 -0.00036 -0.02342 D28 2.94918 0.00000 0.00000 -0.00013 -0.00013 2.94904 D29 2.71092 0.00000 0.00000 0.00012 0.00012 2.71104 D30 -0.60003 0.00001 0.00000 0.00035 0.00035 -0.59968 D31 -1.15186 -0.00001 0.00000 0.00006 0.00006 -1.15180 D32 3.02470 0.00000 0.00000 0.00009 0.00009 3.02479 D33 1.01157 0.00000 0.00000 0.00007 0.00007 1.01165 D34 0.57409 -0.00001 0.00000 -0.00024 -0.00024 0.57385 D35 -1.53254 0.00000 0.00000 -0.00021 -0.00021 -1.53274 D36 2.73752 0.00000 0.00000 -0.00023 -0.00023 2.73730 D37 -2.95687 0.00000 0.00000 0.00018 0.00018 -2.95669 D38 1.21969 0.00000 0.00000 0.00021 0.00021 1.21990 D39 -0.79344 0.00000 0.00000 0.00020 0.00020 -0.79324 D40 1.03572 0.00000 0.00000 0.00044 0.00044 1.03615 D41 2.97880 -0.00001 0.00000 0.00031 0.00031 2.97911 D42 -1.19577 0.00000 0.00000 0.00030 0.00030 -1.19547 D43 -3.13136 0.00001 0.00000 0.00037 0.00037 -3.13099 D44 -1.18827 -0.00001 0.00000 0.00024 0.00024 -1.18804 D45 0.92034 0.00000 0.00000 0.00023 0.00023 0.92058 D46 -1.07197 0.00000 0.00000 0.00035 0.00035 -1.07162 D47 0.87111 -0.00001 0.00000 0.00022 0.00022 0.87133 D48 2.97973 0.00000 0.00000 0.00021 0.00021 2.97995 D49 -1.19616 -0.00001 0.00000 -0.00025 -0.00025 -1.19642 D50 1.77611 0.00000 0.00000 -0.00006 -0.00006 1.77605 D51 -2.94861 -0.00001 0.00000 -0.00043 -0.00043 -2.94904 D52 0.02366 0.00000 0.00000 -0.00024 -0.00024 0.02342 D53 0.60004 -0.00001 0.00000 -0.00036 -0.00036 0.59968 D54 -2.71088 0.00000 0.00000 -0.00017 -0.00017 -2.71104 D55 -3.02509 0.00000 0.00000 0.00029 0.00029 -3.02479 D56 -1.01191 0.00000 0.00000 0.00027 0.00027 -1.01165 D57 1.15154 0.00001 0.00000 0.00026 0.00026 1.15180 D58 1.53227 0.00000 0.00000 0.00047 0.00047 1.53274 D59 -2.73774 0.00000 0.00000 0.00045 0.00045 -2.73730 D60 -0.57429 0.00001 0.00000 0.00044 0.00044 -0.57385 D61 -1.22045 0.00000 0.00000 0.00055 0.00055 -1.21991 D62 0.79272 0.00000 0.00000 0.00052 0.00052 0.79324 D63 2.95618 0.00001 0.00000 0.00051 0.00051 2.95669 D64 0.01013 -0.00001 0.00000 -0.00020 -0.00020 0.00992 D65 -3.12859 0.00000 0.00000 -0.00016 -0.00016 -3.12875 D66 -1.93913 0.00000 0.00000 -0.00011 -0.00011 -1.93924 D67 1.20533 0.00001 0.00000 -0.00006 -0.00006 1.20527 D68 2.68190 -0.00001 0.00000 -0.00032 -0.00032 2.68159 D69 -0.45682 0.00000 0.00000 -0.00027 -0.00027 -0.45709 D70 0.00006 0.00000 0.00000 -0.00006 -0.00006 0.00000 D71 -2.97287 -0.00001 0.00000 -0.00025 -0.00025 -2.97312 D72 2.97295 0.00001 0.00000 0.00017 0.00017 2.97312 D73 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D74 0.00013 0.00000 0.00000 -0.00013 -0.00013 0.00000 D75 2.08851 0.00000 0.00000 -0.00013 -0.00013 2.08838 D76 -2.16543 0.00000 0.00000 -0.00011 -0.00011 -2.16554 D77 -2.08815 0.00000 0.00000 -0.00023 -0.00023 -2.08838 D78 0.00023 0.00000 0.00000 -0.00023 -0.00023 0.00000 D79 2.02947 0.00000 0.00000 -0.00020 -0.00020 2.02927 D80 2.16568 0.00000 0.00000 -0.00014 -0.00014 2.16554 D81 -2.02912 0.00000 0.00000 -0.00014 -0.00014 -2.02927 D82 0.00012 0.00000 0.00000 -0.00012 -0.00012 0.00000 D83 0.01637 0.00000 0.00000 -0.00024 -0.00024 0.01613 D84 -3.12291 0.00000 0.00000 -0.00025 -0.00025 -3.12316 D85 -0.01641 0.00001 0.00000 0.00028 0.00028 -0.01613 D86 3.12292 0.00000 0.00000 0.00024 0.00024 3.12316 Item Value Threshold Converged? Maximum Force 0.000075 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.001137 0.001800 YES RMS Displacement 0.000280 0.001200 YES Predicted change in Energy=-4.117541D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.1701 -DE/DX = 0.0 ! ! R2 R(1,4) 1.41 -DE/DX = 0.0001 ! ! R3 R(1,17) 1.4883 -DE/DX = 0.0 ! ! R4 R(1,23) 1.0926 -DE/DX = 0.0 ! ! R5 R(2,5) 1.3944 -DE/DX = 0.0 ! ! R6 R(2,10) 1.1022 -DE/DX = 0.0 ! ! R7 R(2,14) 1.4898 -DE/DX = 0.0 ! ! R8 R(3,4) 2.1705 -DE/DX = 0.0 ! ! R9 R(3,7) 1.3944 -DE/DX = 0.0 ! ! R10 R(3,9) 1.1022 -DE/DX = 0.0 ! ! R11 R(3,11) 1.4898 -DE/DX = 0.0 ! ! R12 R(4,19) 1.4881 -DE/DX = 0.0 ! ! R13 R(4,22) 1.0926 -DE/DX = 0.0 ! ! R14 R(5,6) 1.0995 -DE/DX = 0.0 ! ! R15 R(5,7) 1.3968 -DE/DX = 0.0 ! ! R16 R(7,8) 1.0995 -DE/DX = 0.0 ! ! R17 R(11,12) 1.1262 -DE/DX = 0.0 ! ! R18 R(11,13) 1.124 -DE/DX = 0.0 ! ! R19 R(11,14) 1.5221 -DE/DX = 0.0 ! ! R20 R(14,15) 1.1262 -DE/DX = 0.0 ! ! R21 R(14,16) 1.124 -DE/DX = 0.0 ! ! R22 R(17,18) 1.4096 -DE/DX = 0.0 ! ! R23 R(17,20) 1.2205 -DE/DX = 0.0 ! ! R24 R(18,19) 1.4097 -DE/DX = 0.0 ! ! R25 R(19,21) 1.2205 -DE/DX = 0.0 ! ! A1 A(2,1,4) 107.4398 -DE/DX = 0.0 ! ! A2 A(2,1,17) 99.5714 -DE/DX = 0.0 ! ! A3 A(2,1,23) 89.6339 -DE/DX = 0.0 ! ! A4 A(4,1,17) 106.9854 -DE/DX = 0.0 ! ! A5 A(4,1,23) 125.9853 -DE/DX = 0.0 ! ! A6 A(17,1,23) 120.4085 -DE/DX = 0.0 ! ! A7 A(1,2,5) 92.7429 -DE/DX = 0.0 ! ! A8 A(1,2,10) 97.5539 -DE/DX = 0.0 ! ! A9 A(1,2,14) 99.8154 -DE/DX = 0.0 ! ! A10 A(5,2,10) 120.4863 -DE/DX = 0.0 ! ! A11 A(5,2,14) 119.686 -DE/DX = 0.0 ! ! A12 A(10,2,14) 115.8526 -DE/DX = 0.0 ! ! A13 A(4,3,7) 92.7441 -DE/DX = 0.0 ! ! A14 A(4,3,9) 97.5395 -DE/DX = 0.0 ! ! A15 A(4,3,11) 99.8012 -DE/DX = 0.0 ! ! A16 A(7,3,9) 120.4863 -DE/DX = 0.0 ! ! A17 A(7,3,11) 119.6876 -DE/DX = 0.0 ! ! A18 A(9,3,11) 115.8615 -DE/DX = 0.0 ! ! A19 A(1,4,3) 107.4406 -DE/DX = 0.0 ! ! A20 A(1,4,19) 106.9903 -DE/DX = 0.0 ! ! A21 A(1,4,22) 125.9781 -DE/DX = 0.0 ! ! A22 A(3,4,19) 99.5951 -DE/DX = 0.0 ! ! A23 A(3,4,22) 89.6101 -DE/DX = 0.0 ! ! A24 A(19,4,22) 120.4126 -DE/DX = 0.0 ! ! A25 A(2,5,6) 120.7657 -DE/DX = 0.0 ! ! A26 A(2,5,7) 118.1136 -DE/DX = 0.0 ! ! A27 A(6,5,7) 120.3978 -DE/DX = 0.0 ! ! A28 A(3,7,5) 118.1155 -DE/DX = 0.0 ! ! A29 A(3,7,8) 120.767 -DE/DX = 0.0 ! ! A30 A(5,7,8) 120.3949 -DE/DX = 0.0 ! ! A31 A(3,11,12) 107.3113 -DE/DX = 0.0 ! ! A32 A(3,11,13) 110.2478 -DE/DX = 0.0 ! ! A33 A(3,11,14) 113.5138 -DE/DX = 0.0 ! ! A34 A(12,11,13) 106.2877 -DE/DX = 0.0 ! ! A35 A(12,11,14) 109.1585 -DE/DX = 0.0 ! ! A36 A(13,11,14) 110.027 -DE/DX = 0.0 ! ! A37 A(2,14,11) 113.5186 -DE/DX = 0.0 ! ! A38 A(2,14,15) 107.3133 -DE/DX = 0.0 ! ! A39 A(2,14,16) 110.2478 -DE/DX = 0.0 ! ! A40 A(11,14,15) 109.1581 -DE/DX = 0.0 ! ! A41 A(11,14,16) 110.0233 -DE/DX = 0.0 ! ! A42 A(15,14,16) 106.2845 -DE/DX = 0.0 ! ! A43 A(1,17,18) 109.0485 -DE/DX = 0.0 ! ! A44 A(1,17,20) 134.8484 -DE/DX = 0.0 ! ! A45 A(18,17,20) 116.1028 -DE/DX = 0.0 ! ! A46 A(17,18,19) 107.9167 -DE/DX = 0.0 ! ! A47 A(4,19,18) 109.0502 -DE/DX = 0.0 ! ! A48 A(4,19,21) 134.8525 -DE/DX = 0.0 ! ! A49 A(18,19,21) 116.0971 -DE/DX = 0.0 ! ! D1 D(4,1,2,5) -59.3883 -DE/DX = 0.0 ! ! D2 D(4,1,2,10) 179.3656 -DE/DX = 0.0 ! ! D3 D(4,1,2,14) 61.3734 -DE/DX = 0.0 ! ! D4 D(17,1,2,5) -170.7035 -DE/DX = 0.0 ! ! D5 D(17,1,2,10) 68.0504 -DE/DX = 0.0 ! ! D6 D(17,1,2,14) -49.9418 -DE/DX = 0.0 ! ! D7 D(23,1,2,5) 68.4833 -DE/DX = 0.0 ! ! D8 D(23,1,2,10) -52.7628 -DE/DX = 0.0 ! ! D9 D(23,1,2,14) -170.7549 -DE/DX = 0.0 ! ! D10 D(2,1,4,3) 0.026 -DE/DX = 0.0 ! ! D11 D(2,1,4,19) -106.1555 -DE/DX = 0.0 ! ! D12 D(2,1,4,22) 102.6911 -DE/DX = 0.0 ! ! D13 D(17,1,4,3) 106.1783 -DE/DX = 0.0 ! ! D14 D(17,1,4,19) -0.0031 -DE/DX = 0.0 ! ! D15 D(17,1,4,22) -151.1565 -DE/DX = 0.0 ! ! D16 D(23,1,4,3) -102.6737 -DE/DX = 0.0 ! ! D17 D(23,1,4,19) 151.1449 -DE/DX = 0.0 ! ! D18 D(23,1,4,22) -0.0085 -DE/DX = 0.0 ! ! D19 D(2,1,17,18) 111.0976 -DE/DX = 0.0 ! ! D20 D(2,1,17,20) -69.0703 -DE/DX = 0.0 ! ! D21 D(4,1,17,18) -0.5751 -DE/DX = 0.0 ! ! D22 D(4,1,17,20) 179.257 -DE/DX = 0.0 ! ! D23 D(23,1,17,18) -153.6553 -DE/DX = 0.0 ! ! D24 D(23,1,17,20) 26.1768 -DE/DX = 0.0 ! ! D25 D(1,2,5,6) -101.7453 -DE/DX = 0.0 ! ! D26 D(1,2,5,7) 68.5514 -DE/DX = 0.0 ! ! D27 D(10,2,5,6) -1.3214 -DE/DX = 0.0 ! ! D28 D(10,2,5,7) 168.9753 -DE/DX = 0.0 ! ! D29 D(14,2,5,6) 155.3244 -DE/DX = 0.0 ! ! D30 D(14,2,5,7) -34.3789 -DE/DX = 0.0 ! ! D31 D(1,2,14,11) -65.9967 -DE/DX = 0.0 ! ! D32 D(1,2,14,15) 173.3026 -DE/DX = 0.0 ! ! D33 D(1,2,14,16) 57.9589 -DE/DX = 0.0 ! ! D34 D(5,2,14,11) 32.8928 -DE/DX = 0.0 ! ! D35 D(5,2,14,15) -87.8079 -DE/DX = 0.0 ! ! D36 D(5,2,14,16) 156.8484 -DE/DX = 0.0 ! ! D37 D(10,2,14,11) -169.4162 -DE/DX = 0.0 ! ! D38 D(10,2,14,15) 69.8831 -DE/DX = 0.0 ! ! D39 D(10,2,14,16) -45.4606 -DE/DX = 0.0 ! ! D40 D(7,3,4,1) 59.3422 -DE/DX = 0.0 ! ! D41 D(7,3,4,19) 170.6725 -DE/DX = 0.0 ! ! D42 D(7,3,4,22) -68.5125 -DE/DX = 0.0 ! ! D43 D(9,3,4,1) -179.4135 -DE/DX = 0.0 ! ! D44 D(9,3,4,19) -68.0831 -DE/DX = 0.0 ! ! D45 D(9,3,4,22) 52.7318 -DE/DX = 0.0 ! ! D46 D(11,3,4,1) -61.4192 -DE/DX = 0.0 ! ! D47 D(11,3,4,19) 49.9111 -DE/DX = 0.0 ! ! D48 D(11,3,4,22) 170.7261 -DE/DX = 0.0 ! ! D49 D(4,3,7,5) -68.5352 -DE/DX = 0.0 ! ! D50 D(4,3,7,8) 101.7635 -DE/DX = 0.0 ! ! D51 D(9,3,7,5) -168.943 -DE/DX = 0.0 ! ! D52 D(9,3,7,8) 1.3557 -DE/DX = 0.0 ! ! D53 D(11,3,7,5) 34.3796 -DE/DX = 0.0 ! ! D54 D(11,3,7,8) -155.3217 -DE/DX = 0.0 ! ! D55 D(4,3,11,12) -173.3247 -DE/DX = 0.0 ! ! D56 D(4,3,11,13) -57.9784 -DE/DX = 0.0 ! ! D57 D(4,3,11,14) 65.9786 -DE/DX = 0.0 ! ! D58 D(7,3,11,12) 87.7926 -DE/DX = 0.0 ! ! D59 D(7,3,11,13) -156.8611 -DE/DX = 0.0 ! ! D60 D(7,3,11,14) -32.9041 -DE/DX = 0.0 ! ! D61 D(9,3,11,12) -69.9267 -DE/DX = 0.0 ! ! D62 D(9,3,11,13) 45.4196 -DE/DX = 0.0 ! ! D63 D(9,3,11,14) 169.3766 -DE/DX = 0.0 ! ! D64 D(1,4,19,18) 0.5803 -DE/DX = 0.0 ! ! D65 D(1,4,19,21) -179.2551 -DE/DX = 0.0 ! ! D66 D(3,4,19,18) -111.1042 -DE/DX = 0.0 ! ! D67 D(3,4,19,21) 69.0604 -DE/DX = 0.0 ! ! D68 D(22,4,19,18) 153.6616 -DE/DX = 0.0 ! ! D69 D(22,4,19,21) -26.1738 -DE/DX = 0.0 ! ! D70 D(2,5,7,3) 0.0035 -DE/DX = 0.0 ! ! D71 D(2,5,7,8) -170.3327 -DE/DX = 0.0 ! ! D72 D(6,5,7,3) 170.3373 -DE/DX = 0.0 ! ! D73 D(6,5,7,8) 0.0011 -DE/DX = 0.0 ! ! D74 D(3,11,14,2) 0.0076 -DE/DX = 0.0 ! ! D75 D(3,11,14,15) 119.6629 -DE/DX = 0.0 ! ! D76 D(3,11,14,16) -124.0701 -DE/DX = 0.0 ! ! D77 D(12,11,14,2) -119.6423 -DE/DX = 0.0 ! ! D78 D(12,11,14,15) 0.013 -DE/DX = 0.0 ! ! D79 D(12,11,14,16) 116.28 -DE/DX = 0.0 ! ! D80 D(13,11,14,2) 124.0845 -DE/DX = 0.0 ! ! D81 D(13,11,14,15) -116.2602 -DE/DX = 0.0 ! ! D82 D(13,11,14,16) 0.0068 -DE/DX = 0.0 ! ! D83 D(1,17,18,19) 0.938 -DE/DX = 0.0 ! ! D84 D(20,17,18,19) -178.9294 -DE/DX = 0.0 ! ! D85 D(17,18,19,4) -0.94 -DE/DX = 0.0 ! ! D86 D(17,18,19,21) 178.9301 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-268|Freq|RAM1|ZDO|C10H10O3|MTN113|16-Dec-20 15|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq||T itle Card Required||0,1|C,-1.2035947552,-1.0208073381,-0.3645454622|C, 0.9047950367,-0.5153221327,-0.455862309|C,-0.4475074319,1.7507997431,0 .1647323286|C,-1.9070866748,0.1576680959,-0.0412868839|C,0.7039118533, 0.4269310602,-1.4639088024|H,0.9408871108,0.1895613323,-2.5109904726|C ,0.0071250548,1.5944878151,-1.1441467699|H,-0.3109662459,2.2871728463, -1.9365411384|H,-1.1514648154,2.5598566899,0.4193300566|H,1.2846065215 ,-1.5212617195,-0.6983018694|C,0.3588643359,1.2113326194,1.2952814267| H,1.0941388297,2.0104267931,1.5937274948|H,-0.2964923002,1.0354029633, 2.1913708558|C,1.1180364637,-0.0610499795,0.9468581663|H,2.221980763,0 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Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 40 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Wed Dec 16 13:18:14 2015.