Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 11028. 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 30-Nov-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\extended\opt t s endo am1.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq ram1 scrf=check guess=tcheck geom=conne ctivity genchk ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,40=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=700000,70=2,71=2,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=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=1,13=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=700000,70=5,71=1,116=1,135=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 1.07164 1.26855 -0.136 H 1.06298 2.38601 -0.17387 C 0.99735 0.79095 -1.40707 H 0.95143 1.43496 -2.28981 C 0.99667 -0.78738 -1.41082 H 0.95028 -1.43014 -2.29444 C 1.07064 -1.27048 -0.14167 H 1.06124 -2.38789 -0.18104 C 2.35384 -0.76407 0.57736 H 2.41598 -1.15522 1.62423 H 3.24163 -1.15189 0.01686 C 2.35415 0.76223 0.57858 H 2.41648 1.15184 1.62601 H 3.24226 1.15053 0.01886 C -0.53899 -0.61638 0.78968 H -0.46259 -1.02431 1.83135 C -0.53882 0.93231 0.79027 H -0.46319 1.33923 1.83238 C -1.88999 -0.98429 0.22136 C -1.88937 1.30099 0.22147 O -2.43849 -2.05085 -0.00097 O -2.43727 2.36782 -0.00109 O -2.64112 0.15857 -0.06899 Add virtual bond connecting atoms C15 and C7 Dist= 3.73D+00. Add virtual bond connecting atoms C17 and C1 Dist= 3.57D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1181 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3599 calculate D2E/DX2 analytically ! ! R3 R(1,12) 1.553 calculate D2E/DX2 analytically ! ! R4 R(1,17) 1.888 calculate D2E/DX2 analytically ! ! R5 R(3,4) 1.0937 calculate D2E/DX2 analytically ! ! R6 R(3,5) 1.5783 calculate D2E/DX2 analytically ! ! R7 R(5,6) 1.0937 calculate D2E/DX2 analytically ! ! R8 R(5,7) 1.36 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.1181 calculate D2E/DX2 analytically ! ! R10 R(7,9) 1.5557 calculate D2E/DX2 analytically ! ! R11 R(7,15) 1.9713 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.1193 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.1193 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.5263 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.1193 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.1193 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.1213 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.5487 calculate D2E/DX2 analytically ! ! R19 R(15,19) 1.5111 calculate D2E/DX2 analytically ! ! R20 R(17,18) 1.1213 calculate D2E/DX2 analytically ! ! R21 R(17,20) 1.5111 calculate D2E/DX2 analytically ! ! R22 R(19,21) 1.2198 calculate D2E/DX2 analytically ! ! R23 R(19,23) 1.3981 calculate D2E/DX2 analytically ! ! R24 R(20,22) 1.2198 calculate D2E/DX2 analytically ! ! R25 R(20,23) 1.3981 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 108.5977 calculate D2E/DX2 analytically ! ! A2 A(2,1,12) 110.3534 calculate D2E/DX2 analytically ! ! A3 A(2,1,17) 100.8356 calculate D2E/DX2 analytically ! ! A4 A(3,1,12) 111.1427 calculate D2E/DX2 analytically ! ! A5 A(3,1,17) 110.452 calculate D2E/DX2 analytically ! ! A6 A(12,1,17) 114.8736 calculate D2E/DX2 analytically ! ! A7 A(1,3,4) 123.3615 calculate D2E/DX2 analytically ! ! A8 A(1,3,5) 110.6988 calculate D2E/DX2 analytically ! ! A9 A(4,3,5) 125.9387 calculate D2E/DX2 analytically ! ! A10 A(3,5,6) 126.1324 calculate D2E/DX2 analytically ! ! A11 A(3,5,7) 110.67 calculate D2E/DX2 analytically ! ! A12 A(6,5,7) 123.1966 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 108.7643 calculate D2E/DX2 analytically ! ! A14 A(5,7,9) 111.1342 calculate D2E/DX2 analytically ! ! A15 A(5,7,15) 106.177 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 110.3969 calculate D2E/DX2 analytically ! ! A17 A(8,7,15) 109.9601 calculate D2E/DX2 analytically ! ! A18 A(9,7,15) 110.3122 calculate D2E/DX2 analytically ! ! A19 A(7,9,10) 111.3668 calculate D2E/DX2 analytically ! ! A20 A(7,9,11) 108.0604 calculate D2E/DX2 analytically ! ! A21 A(7,9,12) 109.0304 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 107.6533 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 110.4077 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 110.2878 calculate D2E/DX2 analytically ! ! A25 A(1,12,9) 108.9951 calculate D2E/DX2 analytically ! ! A26 A(1,12,13) 111.2902 calculate D2E/DX2 analytically ! ! A27 A(1,12,14) 108.1832 calculate D2E/DX2 analytically ! ! A28 A(9,12,13) 110.417 calculate D2E/DX2 analytically ! ! A29 A(9,12,14) 110.2844 calculate D2E/DX2 analytically ! ! A30 A(13,12,14) 107.6395 calculate D2E/DX2 analytically ! ! A31 A(7,15,16) 105.2208 calculate D2E/DX2 analytically ! ! A32 A(7,15,17) 109.3839 calculate D2E/DX2 analytically ! ! A33 A(7,15,19) 118.1334 calculate D2E/DX2 analytically ! ! A34 A(16,15,17) 111.3113 calculate D2E/DX2 analytically ! ! A35 A(16,15,19) 108.7674 calculate D2E/DX2 analytically ! ! A36 A(17,15,19) 104.1056 calculate D2E/DX2 analytically ! ! A37 A(1,17,15) 100.2532 calculate D2E/DX2 analytically ! ! A38 A(1,17,18) 109.4994 calculate D2E/DX2 analytically ! ! A39 A(1,17,20) 122.2922 calculate D2E/DX2 analytically ! ! A40 A(15,17,18) 111.3009 calculate D2E/DX2 analytically ! ! A41 A(15,17,20) 104.1067 calculate D2E/DX2 analytically ! ! A42 A(18,17,20) 108.7584 calculate D2E/DX2 analytically ! ! A43 A(15,19,21) 133.1141 calculate D2E/DX2 analytically ! ! A44 A(15,19,23) 111.0639 calculate D2E/DX2 analytically ! ! A45 A(21,19,23) 115.8064 calculate D2E/DX2 analytically ! ! A46 A(17,20,22) 133.1189 calculate D2E/DX2 analytically ! ! A47 A(17,20,23) 111.064 calculate D2E/DX2 analytically ! ! A48 A(22,20,23) 115.8014 calculate D2E/DX2 analytically ! ! A49 A(19,23,20) 109.6297 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 0.7032 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) -179.6343 calculate D2E/DX2 analytically ! ! D3 D(12,1,3,4) -120.87 calculate D2E/DX2 analytically ! ! D4 D(12,1,3,5) 58.7925 calculate D2E/DX2 analytically ! ! D5 D(17,1,3,4) 110.4085 calculate D2E/DX2 analytically ! ! D6 D(17,1,3,5) -69.929 calculate D2E/DX2 analytically ! ! D7 D(2,1,12,9) -178.3858 calculate D2E/DX2 analytically ! ! D8 D(2,1,12,13) 59.6016 calculate D2E/DX2 analytically ! ! D9 D(2,1,12,14) -58.453 calculate D2E/DX2 analytically ! ! D10 D(3,1,12,9) -57.8436 calculate D2E/DX2 analytically ! ! D11 D(3,1,12,13) -179.8563 calculate D2E/DX2 analytically ! ! D12 D(3,1,12,14) 62.0892 calculate D2E/DX2 analytically ! ! D13 D(17,1,12,9) 68.4727 calculate D2E/DX2 analytically ! ! D14 D(17,1,12,13) -53.54 calculate D2E/DX2 analytically ! ! D15 D(17,1,12,14) -171.5946 calculate D2E/DX2 analytically ! ! D16 D(2,1,17,15) 178.0389 calculate D2E/DX2 analytically ! ! D17 D(2,1,17,18) -64.8526 calculate D2E/DX2 analytically ! ! D18 D(2,1,17,20) 64.0024 calculate D2E/DX2 analytically ! ! D19 D(3,1,17,15) 63.3345 calculate D2E/DX2 analytically ! ! D20 D(3,1,17,18) -179.557 calculate D2E/DX2 analytically ! ! D21 D(3,1,17,20) -50.702 calculate D2E/DX2 analytically ! ! D22 D(12,1,17,15) -63.3363 calculate D2E/DX2 analytically ! ! D23 D(12,1,17,18) 53.7721 calculate D2E/DX2 analytically ! ! D24 D(12,1,17,20) -177.3728 calculate D2E/DX2 analytically ! ! D25 D(1,3,5,6) -179.6539 calculate D2E/DX2 analytically ! ! D26 D(1,3,5,7) -0.0032 calculate D2E/DX2 analytically ! ! D27 D(4,3,5,6) -0.0021 calculate D2E/DX2 analytically ! ! D28 D(4,3,5,7) 179.6487 calculate D2E/DX2 analytically ! ! D29 D(3,5,7,8) 179.6342 calculate D2E/DX2 analytically ! ! D30 D(3,5,7,9) -58.6332 calculate D2E/DX2 analytically ! ! D31 D(3,5,7,15) 61.3435 calculate D2E/DX2 analytically ! ! D32 D(6,5,7,8) -0.7029 calculate D2E/DX2 analytically ! ! D33 D(6,5,7,9) 121.0296 calculate D2E/DX2 analytically ! ! D34 D(6,5,7,15) -118.9936 calculate D2E/DX2 analytically ! ! D35 D(5,7,9,10) 179.7085 calculate D2E/DX2 analytically ! ! D36 D(5,7,9,11) -62.2515 calculate D2E/DX2 analytically ! ! D37 D(5,7,9,12) 57.6337 calculate D2E/DX2 analytically ! ! D38 D(8,7,9,10) -59.5159 calculate D2E/DX2 analytically ! ! D39 D(8,7,9,11) 58.5241 calculate D2E/DX2 analytically ! ! D40 D(8,7,9,12) 178.4094 calculate D2E/DX2 analytically ! ! D41 D(15,7,9,10) 62.2189 calculate D2E/DX2 analytically ! ! D42 D(15,7,9,11) -179.7411 calculate D2E/DX2 analytically ! ! D43 D(15,7,9,12) -59.8559 calculate D2E/DX2 analytically ! ! D44 D(5,7,15,16) 179.9175 calculate D2E/DX2 analytically ! ! D45 D(5,7,15,17) -60.4121 calculate D2E/DX2 analytically ! ! D46 D(5,7,15,19) 58.345 calculate D2E/DX2 analytically ! ! D47 D(8,7,15,16) 62.4206 calculate D2E/DX2 analytically ! ! D48 D(8,7,15,17) -177.9089 calculate D2E/DX2 analytically ! ! D49 D(8,7,15,19) -59.1518 calculate D2E/DX2 analytically ! ! D50 D(9,7,15,16) -59.5724 calculate D2E/DX2 analytically ! ! D51 D(9,7,15,17) 60.0981 calculate D2E/DX2 analytically ! ! D52 D(9,7,15,19) 178.8552 calculate D2E/DX2 analytically ! ! D53 D(7,9,12,1) 0.1147 calculate D2E/DX2 analytically ! ! D54 D(7,9,12,13) 122.654 calculate D2E/DX2 analytically ! ! D55 D(7,9,12,14) -118.5104 calculate D2E/DX2 analytically ! ! D56 D(10,9,12,1) -122.5376 calculate D2E/DX2 analytically ! ! D57 D(10,9,12,13) 0.0017 calculate D2E/DX2 analytically ! ! D58 D(10,9,12,14) 118.8373 calculate D2E/DX2 analytically ! ! D59 D(11,9,12,1) 118.6135 calculate D2E/DX2 analytically ! ! D60 D(11,9,12,13) -118.8471 calculate D2E/DX2 analytically ! ! D61 D(11,9,12,14) -0.0116 calculate D2E/DX2 analytically ! ! D62 D(7,15,17,1) -0.1362 calculate D2E/DX2 analytically ! ! D63 D(7,15,17,18) -115.897 calculate D2E/DX2 analytically ! ! D64 D(7,15,17,20) 127.1104 calculate D2E/DX2 analytically ! ! D65 D(16,15,17,1) 115.7128 calculate D2E/DX2 analytically ! ! D66 D(16,15,17,18) -0.048 calculate D2E/DX2 analytically ! ! D67 D(16,15,17,20) -117.0406 calculate D2E/DX2 analytically ! ! D68 D(19,15,17,1) -127.2797 calculate D2E/DX2 analytically ! ! D69 D(19,15,17,18) 116.9595 calculate D2E/DX2 analytically ! ! D70 D(19,15,17,20) -0.0331 calculate D2E/DX2 analytically ! ! D71 D(7,15,19,21) 59.0218 calculate D2E/DX2 analytically ! ! D72 D(7,15,19,23) -122.5142 calculate D2E/DX2 analytically ! ! D73 D(16,15,19,21) -60.7217 calculate D2E/DX2 analytically ! ! D74 D(16,15,19,23) 117.7423 calculate D2E/DX2 analytically ! ! D75 D(17,15,19,21) -179.4831 calculate D2E/DX2 analytically ! ! D76 D(17,15,19,23) -1.0191 calculate D2E/DX2 analytically ! ! D77 D(1,17,20,22) -68.3857 calculate D2E/DX2 analytically ! ! D78 D(1,17,20,23) 113.1588 calculate D2E/DX2 analytically ! ! D79 D(15,17,20,22) 179.5322 calculate D2E/DX2 analytically ! ! D80 D(15,17,20,23) 1.0767 calculate D2E/DX2 analytically ! ! D81 D(18,17,20,22) 60.7866 calculate D2E/DX2 analytically ! ! D82 D(18,17,20,23) -117.6689 calculate D2E/DX2 analytically ! ! D83 D(15,19,23,20) 1.7522 calculate D2E/DX2 analytically ! ! D84 D(21,19,23,20) -179.4932 calculate D2E/DX2 analytically ! ! D85 D(17,20,23,19) -1.7755 calculate D2E/DX2 analytically ! ! D86 D(22,20,23,19) 179.4766 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 1.071637 1.268550 -0.135998 2 1 0 1.062977 2.386010 -0.173867 3 6 0 0.997348 0.790946 -1.407069 4 1 0 0.951428 1.434956 -2.289814 5 6 0 0.996669 -0.787377 -1.410818 6 1 0 0.950278 -1.430141 -2.294445 7 6 0 1.070639 -1.270484 -0.141670 8 1 0 1.061245 -2.387885 -0.181042 9 6 0 2.353840 -0.764072 0.577360 10 1 0 2.415982 -1.155217 1.624231 11 1 0 3.241626 -1.151890 0.016862 12 6 0 2.354154 0.762228 0.578584 13 1 0 2.416484 1.151835 1.626008 14 1 0 3.242257 1.150528 0.018861 15 6 0 -0.538995 -0.616379 0.789676 16 1 0 -0.462587 -1.024313 1.831352 17 6 0 -0.538818 0.932313 0.790273 18 1 0 -0.463186 1.339229 1.832382 19 6 0 -1.889995 -0.984286 0.221355 20 6 0 -1.889375 1.300988 0.221468 21 8 0 -2.438495 -2.050852 -0.000975 22 8 0 -2.437271 2.367825 -0.001088 23 8 0 -2.641120 0.158568 -0.068992 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.118135 0.000000 3 C 1.359870 2.017257 0.000000 4 H 2.163577 2.322538 1.093662 0.000000 5 C 2.420253 3.406586 1.578328 2.390282 0.000000 6 H 3.457825 4.367215 2.392254 2.865101 1.093661 7 C 2.539041 3.656644 2.419938 3.456608 1.360000 8 H 3.656728 4.773901 3.407667 4.367276 2.019442 9 C 2.506886 3.486214 2.862885 3.875974 2.407344 10 H 3.283339 4.195720 3.871544 4.916672 3.370649 11 H 3.254343 4.159282 3.292260 4.154219 2.685325 12 C 1.553009 2.206805 2.405113 3.263114 2.863871 13 H 2.219662 2.568018 3.368048 4.190491 3.872819 14 H 2.179335 2.512533 2.683690 3.264779 3.292738 15 C 2.646501 3.536817 3.027640 3.989060 2.688806 16 H 3.388441 4.240113 3.989229 5.003144 3.563318 17 C 1.888015 2.368238 2.684791 3.458384 3.187453 18 H 2.497038 2.729462 3.595527 4.359220 4.143908 19 C 3.738213 4.498349 3.760314 4.498042 3.321986 20 C 2.982688 3.170165 3.353422 3.794027 3.918530 21 O 4.832980 5.654728 4.675247 5.374125 3.922293 22 O 3.679544 3.504557 4.032361 4.194257 4.871815 23 O 3.875709 4.323521 3.927951 4.412212 3.991092 6 7 8 9 10 6 H 0.000000 7 C 2.162040 0.000000 8 H 2.322942 1.118134 0.000000 9 C 3.265103 1.555655 2.209694 0.000000 10 H 4.192838 2.222980 2.571730 1.119283 0.000000 11 H 3.266472 2.179996 2.514143 1.119252 1.807024 12 C 3.877066 2.509601 3.488819 1.526301 2.184902 13 H 4.917958 3.286886 4.199015 2.185014 2.307053 14 H 4.155045 3.256224 4.161387 2.183323 2.928550 15 C 3.520219 1.971339 2.577071 2.904373 3.117485 16 H 4.379850 2.510816 2.868993 3.093943 2.888978 17 C 4.161019 2.882912 3.811478 3.360137 3.712695 18 H 5.167010 3.613876 4.502127 3.732906 3.815127 19 C 3.820365 2.996506 3.292693 4.264431 4.531966 20 C 4.674667 3.937768 4.740881 4.732441 5.151386 21 O 4.138728 3.597609 3.520539 4.995673 5.197057 22 O 5.582071 5.055936 5.906672 5.753097 6.213497 23 O 4.513843 3.978017 4.494939 5.120416 5.492478 11 12 13 14 15 11 H 0.000000 12 C 2.183343 0.000000 13 H 2.928713 1.119275 0.000000 14 H 2.302419 1.119283 1.806882 0.000000 15 C 3.895781 3.211764 3.544134 4.244288 0.000000 16 H 4.126723 3.563031 3.614808 4.662717 1.121310 17 C 4.385638 2.905689 3.079034 3.865129 1.548692 18 H 4.819483 3.137251 2.893131 4.129742 2.217518 19 C 5.138428 4.603338 5.008176 5.562234 1.511140 20 C 5.690838 4.292474 4.531600 5.137833 2.413024 21 O 5.750845 5.587378 6.039462 6.520749 2.508175 22 O 6.681211 5.086424 5.261654 5.808549 3.624118 23 O 6.027551 5.073117 5.425768 5.967062 2.399330 16 17 18 19 20 16 H 0.000000 17 C 2.217666 0.000000 18 H 2.363542 1.121290 0.000000 19 C 2.152019 2.413027 3.167004 0.000000 20 C 3.167724 1.511114 2.151865 2.285274 0.000000 21 O 2.883646 3.624103 4.330784 1.219773 3.403799 22 O 4.331722 2.508201 2.883857 3.403769 1.219780 23 O 3.123543 2.399311 3.122912 1.398072 1.398074 21 22 23 21 O 0.000000 22 O 4.418677 0.000000 23 O 2.219734 2.219681 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 1.214197 -1.278210 0.135410 2 1 0 1.121814 -2.390962 0.194357 3 6 0 1.220322 -0.775984 1.399127 4 1 0 1.155962 -1.400329 2.294753 5 6 0 1.339914 0.797597 1.373490 6 1 0 1.373061 1.456119 2.246041 7 6 0 1.406662 1.253184 0.093809 8 1 0 1.483712 2.368501 0.112646 9 6 0 2.622052 0.638366 -0.657784 10 1 0 2.677674 1.006747 -1.713244 11 1 0 3.555568 0.965887 -0.134331 12 6 0 2.506144 -0.883284 -0.630582 13 1 0 2.502506 -1.293277 -1.672056 14 1 0 3.380874 -1.329531 -0.093455 15 6 0 -0.279226 0.709615 -0.771346 16 1 0 -0.207930 1.093722 -1.822401 17 6 0 -0.396953 -0.834337 -0.743096 18 1 0 -0.388470 -1.262522 -1.779377 19 6 0 -1.577913 1.189136 -0.165527 20 6 0 -1.751248 -1.089159 -0.123086 21 8 0 -2.035649 2.298062 0.054945 22 8 0 -2.370764 -2.107119 0.137338 23 8 0 -2.403397 0.112070 0.170789 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3063377 0.7279365 0.5661667 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 458.6011733436 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: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\extended\opt ts endo am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= -0.014444 0.019966 0.022527 0.999442 Ang= 181.66 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) = 0.215124102805E-01 A.U. after 15 cycles NFock= 14 Conv=0.36D-08 -V/T= 1.0005 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=1.29D-02 Max=1.21D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.63D-03 Max=2.22D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.17D-04 Max=4.05D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.13D-04 Max=1.68D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.57D-05 Max=4.65D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.95D-06 Max=5.16D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.35D-06 Max=2.51D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 68 RMS=2.27D-07 Max=1.97D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 36 RMS=3.16D-08 Max=3.08D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=5.00D-09 Max=3.74D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 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 -- -1.53960 -1.45885 -1.44322 -1.36752 -1.21191 Alpha occ. eigenvalues -- -1.18605 -1.14567 -0.97592 -0.87579 -0.85191 Alpha occ. eigenvalues -- -0.84116 -0.78370 -0.67108 -0.67029 -0.65984 Alpha occ. eigenvalues -- -0.64326 -0.62800 -0.59756 -0.57743 -0.56021 Alpha occ. eigenvalues -- -0.55464 -0.53829 -0.52140 -0.51680 -0.51502 Alpha occ. eigenvalues -- -0.48385 -0.47123 -0.46509 -0.45330 -0.42969 Alpha occ. eigenvalues -- -0.42346 -0.42028 -0.39881 -0.34024 Alpha virt. eigenvalues -- -0.03359 0.01207 0.01585 0.05909 0.06082 Alpha virt. eigenvalues -- 0.06935 0.10230 0.10609 0.11134 0.11301 Alpha virt. eigenvalues -- 0.11460 0.12126 0.12706 0.13292 0.13813 Alpha virt. eigenvalues -- 0.13822 0.14342 0.14951 0.15309 0.15341 Alpha virt. eigenvalues -- 0.15788 0.16055 0.16832 0.17499 0.18984 Alpha virt. eigenvalues -- 0.19678 0.22741 0.23174 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.030820 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.899296 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.171369 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.841859 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.172572 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.842691 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 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 H 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 C 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 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 H 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 4.024368 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.887866 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.150064 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.904648 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.900948 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.143796 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 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 H 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 C 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.905266 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.899451 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.184229 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.865417 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.172168 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.858177 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.691822 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.686498 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.260263 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.257499 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.248912 Mulliken charges: 1 1 C -0.030820 2 H 0.100704 3 C -0.171369 4 H 0.158141 5 C -0.172572 6 H 0.157309 7 C -0.024368 8 H 0.112134 9 C -0.150064 10 H 0.095352 11 H 0.099052 12 C -0.143796 13 H 0.094734 14 H 0.100549 15 C -0.184229 16 H 0.134583 17 C -0.172168 18 H 0.141823 19 C 0.308178 20 C 0.313502 21 O -0.260263 22 O -0.257499 23 O -0.248912 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.069884 3 C -0.013228 5 C -0.015263 7 C 0.087766 9 C 0.044340 12 C 0.051488 15 C -0.049646 17 C -0.030346 19 C 0.308178 20 C 0.313502 21 O -0.260263 22 O -0.257499 23 O -0.248912 APT charges: 1 1 C -0.030820 2 H 0.100704 3 C -0.171369 4 H 0.158141 5 C -0.172572 6 H 0.157309 7 C -0.024368 8 H 0.112134 9 C -0.150064 10 H 0.095352 11 H 0.099052 12 C -0.143796 13 H 0.094734 14 H 0.100549 15 C -0.184229 16 H 0.134583 17 C -0.172168 18 H 0.141823 19 C 0.308178 20 C 0.313502 21 O -0.260263 22 O -0.257499 23 O -0.248912 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.069884 3 C -0.013228 5 C -0.015263 7 C 0.087766 9 C 0.044340 12 C 0.051488 15 C -0.049646 17 C -0.030346 19 C 0.308178 20 C 0.313502 21 O -0.260263 22 O -0.257499 23 O -0.248912 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 6.2517 Y= -0.3459 Z= -1.6797 Tot= 6.4827 N-N= 4.586011733436D+02 E-N=-8.199375790487D+02 KE=-4.677962798696D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 72.648 6.041 110.883 5.218 -0.092 54.511 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 -0.019720247 0.064328259 0.102996529 2 1 -0.001643085 0.003898915 0.012781002 3 6 -0.014820929 -0.200500790 -0.090124178 4 1 -0.002701923 -0.010312361 -0.002376151 5 6 -0.013531965 0.198589629 -0.086449421 6 1 -0.003077364 0.010582961 -0.002780982 7 6 -0.008366090 -0.034653813 0.097404855 8 1 -0.010482368 0.000223402 0.018257065 9 6 -0.027877388 0.006906438 0.004868558 10 1 -0.003171043 -0.000710630 -0.002091212 11 1 -0.001429621 -0.001509425 -0.000630216 12 6 -0.028226141 -0.008689880 0.006815483 13 1 -0.002911873 0.000620067 -0.001901397 14 1 -0.001870665 0.001580347 -0.000894041 15 6 0.028616330 0.015069465 -0.003819036 16 1 0.008995935 -0.002652890 -0.011987780 17 6 0.048387981 -0.046094668 -0.015118494 18 1 0.010269676 0.003176859 -0.012732622 19 6 0.022643070 -0.003188323 -0.005342818 20 6 0.022174360 0.002643484 -0.009049151 21 8 -0.001537027 -0.001050314 -0.000021817 22 8 -0.000777730 0.000639374 0.000839942 23 8 0.001058107 0.001103893 0.001355881 ------------------------------------------------------------------- Cartesian Forces: Max 0.200500790 RMS 0.043674696 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.147223186 RMS 0.020089494 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 --- -0.04387 -0.01522 0.00201 0.00245 0.00681 Eigenvalues --- 0.00891 0.01111 0.01385 0.01652 0.02047 Eigenvalues --- 0.02485 0.02675 0.03049 0.03279 0.03321 Eigenvalues --- 0.03502 0.03672 0.03723 0.03830 0.03975 Eigenvalues --- 0.04133 0.04341 0.04398 0.04897 0.05115 Eigenvalues --- 0.05852 0.06163 0.06691 0.06975 0.07083 Eigenvalues --- 0.08553 0.08983 0.09879 0.10031 0.10336 Eigenvalues --- 0.13784 0.15960 0.16059 0.17103 0.17951 Eigenvalues --- 0.20431 0.26574 0.29199 0.29997 0.31082 Eigenvalues --- 0.32295 0.32372 0.32502 0.33507 0.33584 Eigenvalues --- 0.33757 0.34534 0.36285 0.36394 0.36551 Eigenvalues --- 0.38145 0.41335 0.41434 0.57104 0.60913 Eigenvalues --- 0.75057 1.18740 1.19569 Eigenvectors required to have negative eigenvalues: R11 R4 R18 R6 D33 1 0.65755 0.62049 -0.10867 0.09374 0.08500 D5 D3 A3 D67 D69 1 -0.08322 -0.07992 -0.07469 -0.07320 0.07119 RFO step: Lambda0=8.443640430D-02 Lambda=-1.47376202D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.277 Iteration 1 RMS(Cart)= 0.02732739 RMS(Int)= 0.00303734 Iteration 2 RMS(Cart)= 0.00480300 RMS(Int)= 0.00034412 Iteration 3 RMS(Cart)= 0.00000575 RMS(Int)= 0.00034410 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00034410 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.11297 0.00348 0.00000 -0.00001 -0.00001 2.11296 R2 2.56978 0.10775 0.00000 0.03315 0.03291 2.60269 R3 2.93476 -0.02657 0.00000 -0.02191 -0.02189 2.91287 R4 3.56783 -0.07540 0.00000 0.00472 0.00486 3.57269 R5 2.06672 -0.00404 0.00000 0.00021 0.00021 2.06694 R6 2.98261 -0.14722 0.00000 -0.10542 -0.10540 2.87720 R7 2.06672 -0.00384 0.00000 0.00051 0.00051 2.06723 R8 2.57003 0.10818 0.00000 0.02165 0.02190 2.59193 R9 2.11297 -0.00078 0.00000 -0.00766 -0.00766 2.10531 R10 2.93976 -0.02681 0.00000 -0.03650 -0.03633 2.90343 R11 3.72529 -0.07484 0.00000 0.23996 0.23968 3.96497 R12 2.11514 -0.00188 0.00000 -0.00004 -0.00004 2.11510 R13 2.11508 -0.00030 0.00000 0.00246 0.00246 2.11754 R14 2.88429 -0.00892 0.00000 -0.00063 -0.00034 2.88395 R15 2.11512 -0.00173 0.00000 -0.00040 -0.00040 2.11472 R16 2.11514 -0.00049 0.00000 0.00157 0.00157 2.11671 R17 2.11897 -0.00956 0.00000 -0.01267 -0.01267 2.10630 R18 2.92660 -0.02892 0.00000 -0.04710 -0.04727 2.87934 R19 2.85564 -0.01660 0.00000 -0.01672 -0.01658 2.83906 R20 2.11893 -0.00999 0.00000 -0.00582 -0.00582 2.11311 R21 2.85559 -0.01439 0.00000 -0.00304 -0.00311 2.85248 R22 2.30504 0.00161 0.00000 0.00050 0.00050 2.30553 R23 2.64197 -0.00295 0.00000 0.00642 0.00637 2.64835 R24 2.30505 0.00076 0.00000 0.00054 0.00054 2.30559 R25 2.64198 -0.00297 0.00000 -0.00037 -0.00054 2.64144 A1 1.89539 0.00881 0.00000 0.01378 0.01378 1.90917 A2 1.92603 -0.00100 0.00000 0.00166 0.00170 1.92773 A3 1.75991 0.00420 0.00000 -0.01817 -0.01845 1.74146 A4 1.93981 0.01092 0.00000 0.01376 0.01293 1.95273 A5 1.92775 -0.00831 0.00000 -0.01015 -0.00958 1.91817 A6 2.00492 -0.01420 0.00000 -0.00259 -0.00236 2.00256 A7 2.15306 0.00736 0.00000 -0.00383 -0.00362 2.14945 A8 1.93206 0.00559 0.00000 0.01945 0.01899 1.95104 A9 2.19805 -0.01294 0.00000 -0.01556 -0.01535 2.18269 A10 2.20143 -0.01506 0.00000 -0.01767 -0.01771 2.18371 A11 1.93156 0.00882 0.00000 0.01984 0.01987 1.95143 A12 2.15019 0.00625 0.00000 -0.00211 -0.00215 2.14803 A13 1.89830 0.01044 0.00000 0.03230 0.03080 1.92909 A14 1.93966 0.00842 0.00000 0.03348 0.03188 1.97154 A15 1.85314 -0.00720 0.00000 -0.04778 -0.04737 1.80577 A16 1.92679 0.00134 0.00000 0.02428 0.02305 1.94984 A17 1.91917 -0.00380 0.00000 -0.01186 -0.01126 1.90790 A18 1.92531 -0.00931 0.00000 -0.03246 -0.03218 1.89314 A19 1.94372 -0.00251 0.00000 0.00337 0.00335 1.94707 A20 1.88601 0.00021 0.00000 -0.00472 -0.00472 1.88129 A21 1.90294 -0.00143 0.00000 0.00245 0.00245 1.90539 A22 1.87890 0.00033 0.00000 -0.00120 -0.00119 1.87771 A23 1.92698 0.00466 0.00000 0.00328 0.00321 1.93019 A24 1.92489 -0.00135 0.00000 -0.00349 -0.00344 1.92145 A25 1.90232 -0.00217 0.00000 0.00765 0.00750 1.90982 A26 1.94238 -0.00078 0.00000 -0.00329 -0.00329 1.93909 A27 1.88815 -0.00116 0.00000 -0.00306 -0.00301 1.88514 A28 1.92714 0.00415 0.00000 0.00594 0.00602 1.93316 A29 1.92483 -0.00041 0.00000 -0.00771 -0.00770 1.91712 A30 1.87866 0.00028 0.00000 -0.00001 -0.00002 1.87864 A31 1.83645 -0.00023 0.00000 -0.02954 -0.02885 1.80760 A32 1.90911 -0.00117 0.00000 -0.02878 -0.02906 1.88005 A33 2.06182 -0.01358 0.00000 -0.01115 -0.01109 2.05073 A34 1.94275 0.00328 0.00000 0.03166 0.03072 1.97346 A35 1.89835 0.00463 0.00000 0.02737 0.02643 1.92478 A36 1.81699 0.00766 0.00000 0.01491 0.01467 1.83166 A37 1.74975 0.00996 0.00000 0.02164 0.02176 1.77151 A38 1.91113 -0.00315 0.00000 -0.02218 -0.02248 1.88865 A39 2.13440 -0.01533 0.00000 -0.02515 -0.02525 2.10915 A40 1.94257 0.00162 0.00000 0.01262 0.01266 1.95523 A41 1.81700 0.00085 0.00000 0.00225 0.00249 1.81949 A42 1.89819 0.00741 0.00000 0.01620 0.01571 1.91390 A43 2.32328 0.00254 0.00000 0.00957 0.00945 2.33273 A44 1.93843 -0.00346 0.00000 -0.00779 -0.00760 1.93083 A45 2.02120 0.00095 0.00000 -0.00157 -0.00168 2.01952 A46 2.32336 -0.00008 0.00000 0.00089 0.00094 2.32430 A47 1.93843 0.00018 0.00000 -0.00348 -0.00359 1.93485 A48 2.02111 -0.00012 0.00000 0.00261 0.00267 2.02378 A49 1.91340 -0.00530 0.00000 -0.00613 -0.00626 1.90714 D1 0.01227 0.00128 0.00000 -0.01708 -0.01701 -0.00474 D2 -3.13521 0.00196 0.00000 -0.00808 -0.00835 3.13962 D3 -2.10958 -0.01020 0.00000 -0.03696 -0.03700 -2.14658 D4 1.02612 -0.00952 0.00000 -0.02796 -0.02834 0.99778 D5 1.92699 0.00669 0.00000 -0.03629 -0.03637 1.89063 D6 -1.22049 0.00737 0.00000 -0.02729 -0.02771 -1.24820 D7 -3.11342 -0.00334 0.00000 0.00837 0.00844 -3.10498 D8 1.04024 -0.00658 0.00000 -0.00210 -0.00206 1.03818 D9 -1.02020 -0.00576 0.00000 0.00170 0.00170 -1.01849 D10 -1.00956 0.01428 0.00000 0.03588 0.03584 -0.97372 D11 -3.13908 0.01103 0.00000 0.02541 0.02533 -3.11375 D12 1.08366 0.01186 0.00000 0.02921 0.02910 1.11276 D13 1.19507 0.00060 0.00000 0.03163 0.03182 1.22690 D14 -0.93445 -0.00265 0.00000 0.02116 0.02131 -0.91313 D15 -2.99489 -0.00182 0.00000 0.02497 0.02508 -2.96981 D16 3.10737 0.00059 0.00000 -0.00135 -0.00128 3.10609 D17 -1.13189 0.00610 0.00000 0.01497 0.01470 -1.11719 D18 1.11705 -0.00083 0.00000 -0.00888 -0.00868 1.10838 D19 1.10540 -0.00832 0.00000 -0.00403 -0.00426 1.10114 D20 -3.13386 -0.00281 0.00000 0.01229 0.01171 -3.12215 D21 -0.88492 -0.00974 0.00000 -0.01156 -0.01166 -0.89658 D22 -1.10543 -0.00464 0.00000 -0.01207 -0.01182 -1.11725 D23 0.93850 0.00086 0.00000 0.00425 0.00415 0.94265 D24 -3.09574 -0.00607 0.00000 -0.01960 -0.01922 -3.11496 D25 -3.13555 -0.00038 0.00000 -0.02638 -0.02589 3.12175 D26 -0.00006 0.00093 0.00000 -0.01530 -0.01499 -0.01504 D27 -0.00004 0.00040 0.00000 -0.01705 -0.01698 -0.01701 D28 3.13546 0.00171 0.00000 -0.00596 -0.00608 3.12938 D29 3.13521 -0.00516 0.00000 -0.02951 -0.02988 3.10533 D30 -1.02334 0.00882 0.00000 0.04364 0.04458 -0.97877 D31 1.07065 -0.00215 0.00000 -0.00623 -0.00603 1.06461 D32 -0.01227 -0.00398 0.00000 -0.01887 -0.01931 -0.03158 D33 2.11237 0.01000 0.00000 0.05427 0.05515 2.16752 D34 -2.07683 -0.00097 0.00000 0.00440 0.00454 -2.07229 D35 3.13650 -0.01072 0.00000 -0.04306 -0.04350 3.09301 D36 -1.08649 -0.01164 0.00000 -0.04548 -0.04594 -1.13243 D37 1.00590 -0.01397 0.00000 -0.05104 -0.05143 0.95447 D38 -1.03875 0.00892 0.00000 0.03616 0.03650 -1.00225 D39 1.02144 0.00800 0.00000 0.03373 0.03406 1.05550 D40 3.11383 0.00567 0.00000 0.02818 0.02857 -3.14078 D41 1.08592 -0.00116 0.00000 0.01577 0.01594 1.10187 D42 -3.13707 -0.00208 0.00000 0.01334 0.01351 -3.12357 D43 -1.04468 -0.00441 0.00000 0.00779 0.00802 -1.03667 D44 3.14015 0.00246 0.00000 0.00125 0.00064 3.14080 D45 -1.05439 0.00559 0.00000 0.00722 0.00675 -1.04764 D46 1.01831 0.00540 0.00000 -0.00380 -0.00411 1.01420 D47 1.08945 -0.00388 0.00000 -0.00404 -0.00421 1.08524 D48 -3.10510 -0.00076 0.00000 0.00193 0.00190 -3.10320 D49 -1.03239 -0.00095 0.00000 -0.00910 -0.00896 -1.04136 D50 -1.03973 0.00310 0.00000 -0.00521 -0.00496 -1.04469 D51 1.04891 0.00622 0.00000 0.00076 0.00115 1.05006 D52 3.12161 0.00603 0.00000 -0.01026 -0.00971 3.11190 D53 0.00200 -0.00141 0.00000 0.01101 0.01096 0.01296 D54 2.14072 -0.00113 0.00000 0.01580 0.01580 2.15652 D55 -2.06840 0.00157 0.00000 0.01467 0.01468 -2.05372 D56 -2.13868 -0.00035 0.00000 0.00306 0.00303 -2.13566 D57 0.00003 -0.00007 0.00000 0.00785 0.00787 0.00790 D58 2.07410 0.00263 0.00000 0.00672 0.00675 2.08085 D59 2.07020 -0.00282 0.00000 0.00468 0.00466 2.07485 D60 -2.07427 -0.00255 0.00000 0.00947 0.00950 -2.06478 D61 -0.00020 0.00015 0.00000 0.00834 0.00837 0.00817 D62 -0.00238 0.00099 0.00000 0.00149 0.00145 -0.00093 D63 -2.02278 -0.00122 0.00000 0.01065 0.01060 -2.01218 D64 2.21849 -0.01120 0.00000 -0.01575 -0.01571 2.20279 D65 2.01957 0.00190 0.00000 -0.03357 -0.03406 1.98551 D66 -0.00084 -0.00032 0.00000 -0.02441 -0.02490 -0.02574 D67 -2.04274 -0.01029 0.00000 -0.05080 -0.05121 -2.09396 D68 -2.22145 0.01326 0.00000 0.02229 0.02241 -2.19904 D69 2.04133 0.01104 0.00000 0.03145 0.03156 2.07289 D70 -0.00058 0.00107 0.00000 0.00506 0.00525 0.00468 D71 1.03012 0.00054 0.00000 0.01380 0.01394 1.04407 D72 -2.13828 0.00192 0.00000 0.02391 0.02408 -2.11419 D73 -1.05979 0.00656 0.00000 0.03871 0.03888 -1.02091 D74 2.05499 0.00794 0.00000 0.04883 0.04902 2.10401 D75 -3.13257 -0.00345 0.00000 -0.01872 -0.01899 3.13163 D76 -0.01779 -0.00207 0.00000 -0.00860 -0.00885 -0.02663 D77 -1.19356 0.00480 0.00000 0.01736 0.01745 -1.17610 D78 1.97499 0.00571 0.00000 0.01640 0.01641 1.99140 D79 3.13343 -0.00068 0.00000 0.00083 0.00088 3.13430 D80 0.01879 0.00023 0.00000 -0.00013 -0.00017 0.01862 D81 1.06093 -0.00650 0.00000 -0.02262 -0.02287 1.03805 D82 -2.05371 -0.00560 0.00000 -0.02358 -0.02392 -2.07763 D83 0.03058 0.00213 0.00000 0.00869 0.00881 0.03940 D84 -3.13275 0.00329 0.00000 0.01710 0.01717 -3.11558 D85 -0.03099 -0.00145 0.00000 -0.00519 -0.00526 -0.03624 D86 3.13246 -0.00071 0.00000 -0.00596 -0.00609 3.12636 Item Value Threshold Converged? Maximum Force 0.147223 0.000450 NO RMS Force 0.020089 0.000300 NO Maximum Displacement 0.127101 0.001800 NO RMS Displacement 0.029606 0.001200 NO Predicted change in Energy=-1.665058D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.067758 1.248657 -0.128639 2 1 0 1.043570 2.366042 -0.161568 3 6 0 0.978548 0.751465 -1.409949 4 1 0 0.893606 1.389213 -2.294487 5 6 0 1.009371 -0.770656 -1.428884 6 1 0 0.934768 -1.390460 -2.327197 7 6 0 1.137898 -1.293445 -0.167367 8 1 0 1.120487 -2.406846 -0.202225 9 6 0 2.375072 -0.767197 0.576327 10 1 0 2.429929 -1.169432 1.619374 11 1 0 3.283264 -1.126203 0.026837 12 6 0 2.339946 0.758454 0.590550 13 1 0 2.384809 1.146528 1.639208 14 1 0 3.227093 1.164346 0.040205 15 6 0 -0.577369 -0.603261 0.824513 16 1 0 -0.475118 -1.027925 1.849964 17 6 0 -0.544174 0.919906 0.802980 18 1 0 -0.448609 1.351850 1.829958 19 6 0 -1.911704 -0.970060 0.239613 20 6 0 -1.875234 1.312183 0.208935 21 8 0 -2.466791 -2.031603 0.008328 22 8 0 -2.394697 2.388238 -0.037699 23 8 0 -2.645701 0.181285 -0.076145 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.118132 0.000000 3 C 1.377285 2.041946 0.000000 4 H 2.177380 2.350751 1.093775 0.000000 5 C 2.402430 3.383214 1.522550 2.329743 0.000000 6 H 3.437483 4.337407 2.330473 2.780170 1.093933 7 C 2.543364 3.660708 2.398137 3.432342 1.371588 8 H 3.656624 4.773682 3.384328 4.340403 2.047965 9 C 2.503940 3.483472 2.863897 3.884124 2.426113 10 H 3.279971 4.194439 3.869515 4.921916 3.386574 11 H 3.251553 4.153011 3.301773 4.174485 2.723257 12 C 1.541426 2.197866 2.419804 3.288342 2.861244 13 H 2.206884 2.555177 3.380977 4.213851 3.870479 14 H 2.167567 2.500512 2.707281 3.308551 3.289490 15 C 2.654155 3.523714 3.041214 3.982698 2.761080 16 H 3.387944 4.227492 3.988284 4.989232 3.608426 17 C 1.890586 2.354272 2.691488 3.446993 3.201986 18 H 2.479136 2.687259 3.590855 4.337509 4.153406 19 C 3.733029 4.474838 3.746767 4.456186 3.369914 20 C 2.962970 3.125270 3.328553 3.733569 3.916837 21 O 4.824096 5.629457 4.650520 5.319512 3.967274 22 O 3.646301 3.440570 3.992603 4.111458 4.847853 23 O 3.864170 4.288494 3.903757 4.348198 4.011937 6 7 8 9 10 6 H 0.000000 7 C 2.171529 0.000000 8 H 2.362845 1.114083 0.000000 9 C 3.300513 1.536430 2.206485 0.000000 10 H 4.226083 2.208431 2.562041 1.119263 0.000000 11 H 3.335677 2.160621 2.523910 1.120551 1.807269 12 C 3.886593 2.495926 3.483489 1.526122 2.187080 13 H 4.926591 3.282068 4.197124 2.189099 2.316484 14 H 4.169698 3.232423 4.153309 2.178124 2.928440 15 C 3.583227 2.098170 2.681385 2.967386 3.161675 16 H 4.423560 2.596525 2.942593 3.132685 2.917618 17 C 4.162099 2.944462 3.853415 3.379303 3.725200 18 H 5.168746 3.674765 4.551882 3.746349 3.832387 19 C 3.855859 3.093587 3.384340 4.304763 4.559964 20 C 4.651060 4.001232 4.793180 4.745936 5.165479 21 O 4.175685 3.683683 3.612990 5.036366 5.226535 22 O 5.532242 5.104001 5.947808 5.751913 6.219318 23 O 4.511915 4.061867 4.571487 5.151068 5.519170 11 12 13 14 15 11 H 0.000000 12 C 2.181639 0.000000 13 H 2.927843 1.119061 0.000000 14 H 2.291276 1.120115 1.807366 0.000000 15 C 3.976712 3.227961 3.535531 4.267728 0.000000 16 H 4.178383 3.563967 3.598867 4.667724 1.114605 17 C 4.408881 2.896436 3.054435 3.855390 1.523680 18 H 4.828961 3.108744 2.847244 4.092574 2.202262 19 C 5.201668 4.602983 4.989873 5.568006 1.502365 20 C 5.708676 4.268488 4.496787 5.107257 2.394225 21 O 5.820930 5.588212 6.024807 6.529580 2.505242 22 O 6.677926 5.046557 5.215126 5.753999 3.604879 23 O 6.072294 5.063031 5.401866 5.955641 2.388450 16 17 18 19 20 16 H 0.000000 17 C 2.212462 0.000000 18 H 2.380007 1.118209 0.000000 19 C 2.158787 2.399894 3.171926 0.000000 20 C 3.182673 1.509468 2.159757 2.282740 0.000000 21 O 2.892361 3.611002 4.340409 1.220036 3.401630 22 O 4.349509 2.507424 2.889550 3.404166 1.220067 23 O 3.143806 2.394752 3.135389 1.401445 1.397791 21 22 23 21 O 0.000000 22 O 4.420668 0.000000 23 O 2.221715 2.221513 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 1.199718 -1.266337 0.123730 2 1 0 1.082450 -2.377162 0.174092 3 6 0 1.195327 -0.747823 1.399676 4 1 0 1.086271 -1.365263 2.295901 5 6 0 1.355070 0.766317 1.394892 6 1 0 1.362866 1.401096 2.285782 7 6 0 1.485328 1.260939 0.122244 8 1 0 1.563082 2.372147 0.141018 9 6 0 2.648340 0.622655 -0.652750 10 1 0 2.702307 1.006071 -1.702906 11 1 0 3.601308 0.909998 -0.138046 12 6 0 2.484169 -0.894580 -0.643067 13 1 0 2.461320 -1.297787 -1.686714 14 1 0 3.351675 -1.367526 -0.115417 15 6 0 -0.314008 0.706703 -0.803786 16 1 0 -0.210366 1.108661 -1.838209 17 6 0 -0.408743 -0.813416 -0.760594 18 1 0 -0.384081 -1.264368 -1.783543 19 6 0 -1.592500 1.192434 -0.181995 20 6 0 -1.747713 -1.084136 -0.118439 21 8 0 -2.048068 2.299964 0.051076 22 8 0 -2.347641 -2.109178 0.160738 23 8 0 -2.410138 0.111414 0.174256 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3044705 0.7226535 0.5654682 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 458.2092564445 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: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\extended\opt ts endo am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000182 -0.000052 0.001623 Ang= -0.19 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) = 0.520219402074E-02 A.U. after 14 cycles NFock= 13 Conv=0.29D-08 -V/T= 1.0001 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 -0.023533119 0.060380762 0.082500046 2 1 -0.001119143 0.002967022 0.010327172 3 6 -0.009984239 -0.170553251 -0.070442254 4 1 -0.002862801 -0.007290904 -0.001528410 5 6 -0.016591888 0.169672837 -0.063293356 6 1 -0.003662089 0.007438576 -0.001658350 7 6 -0.004860351 -0.033422056 0.073076370 8 1 -0.010601242 0.000312603 0.016405015 9 6 -0.024822792 0.006762769 0.004842372 10 1 -0.002703775 -0.000503739 -0.001585834 11 1 -0.000759643 -0.001497711 -0.000239489 12 6 -0.024155727 -0.008227972 0.006266250 13 1 -0.002421599 0.000022617 -0.001329650 14 1 -0.001405749 0.001766018 -0.000507786 15 6 0.026305719 0.009967925 -0.003188846 16 1 0.009405915 -0.003692019 -0.010448367 17 6 0.047546760 -0.038215558 -0.015044899 18 1 0.009561063 0.003684165 -0.010897343 19 6 0.019384933 -0.003830436 -0.005960268 20 6 0.018674125 0.003322949 -0.008927358 21 8 -0.001511406 -0.000773389 0.000242762 22 8 -0.000696839 0.000555491 0.000766648 23 8 0.000813886 0.001153300 0.000625573 ------------------------------------------------------------------- Cartesian Forces: Max 0.170553251 RMS 0.036672964 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.122183504 RMS 0.016819557 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 --- -0.04567 -0.01484 0.00201 0.00245 0.00681 Eigenvalues --- 0.00891 0.01111 0.01381 0.01654 0.02045 Eigenvalues --- 0.02485 0.02676 0.03049 0.03271 0.03313 Eigenvalues --- 0.03506 0.03672 0.03720 0.03824 0.03975 Eigenvalues --- 0.04131 0.04333 0.04391 0.04897 0.05119 Eigenvalues --- 0.05938 0.06154 0.06691 0.06975 0.07082 Eigenvalues --- 0.08653 0.09000 0.09877 0.10013 0.10319 Eigenvalues --- 0.13781 0.15962 0.16230 0.17728 0.17956 Eigenvalues --- 0.20657 0.26574 0.29203 0.29997 0.31161 Eigenvalues --- 0.32295 0.32372 0.32501 0.33527 0.33584 Eigenvalues --- 0.33793 0.34532 0.36285 0.36393 0.36569 Eigenvalues --- 0.38147 0.41407 0.41433 0.57122 0.60907 Eigenvalues --- 0.75014 1.18740 1.19569 Eigenvectors required to have negative eigenvalues: R11 R4 R6 R18 D33 1 -0.66061 -0.60439 -0.12403 0.10634 -0.09264 D5 D3 D67 D30 A3 1 0.08652 0.08358 0.07984 -0.07420 0.07338 RFO step: Lambda0=7.692294736D-02 Lambda=-1.14800398D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.297 Iteration 1 RMS(Cart)= 0.02925975 RMS(Int)= 0.00357364 Iteration 2 RMS(Cart)= 0.00567102 RMS(Int)= 0.00042461 Iteration 3 RMS(Cart)= 0.00000794 RMS(Int)= 0.00042457 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00042457 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.11296 0.00269 0.00000 0.00027 0.00027 2.11324 R2 2.60269 0.08511 0.00000 0.02734 0.02709 2.62978 R3 2.91287 -0.02129 0.00000 -0.02001 -0.02005 2.89282 R4 3.57269 -0.07109 0.00000 -0.01104 -0.01094 3.56174 R5 2.06694 -0.00279 0.00000 0.00056 0.00056 2.06749 R6 2.87720 -0.12218 0.00000 -0.07812 -0.07801 2.79920 R7 2.06723 -0.00260 0.00000 0.00102 0.00102 2.06825 R8 2.59193 0.08527 0.00000 0.01485 0.01519 2.60712 R9 2.10531 -0.00066 0.00000 -0.00722 -0.00722 2.09809 R10 2.90343 -0.02115 0.00000 -0.03348 -0.03322 2.87021 R11 3.96497 -0.06840 0.00000 0.24677 0.24646 4.21143 R12 2.11510 -0.00143 0.00000 0.00025 0.00025 2.11535 R13 2.11754 -0.00002 0.00000 0.00273 0.00273 2.12026 R14 2.88395 -0.00571 0.00000 0.00023 0.00054 2.88449 R15 2.11472 -0.00134 0.00000 -0.00017 -0.00017 2.11455 R16 2.11671 -0.00022 0.00000 0.00172 0.00172 2.11843 R17 2.10630 -0.00734 0.00000 -0.01234 -0.01234 2.09396 R18 2.87934 -0.02106 0.00000 -0.04441 -0.04468 2.83466 R19 2.83906 -0.01303 0.00000 -0.01680 -0.01662 2.82244 R20 2.11311 -0.00777 0.00000 -0.00519 -0.00519 2.10792 R21 2.85248 -0.01113 0.00000 -0.00200 -0.00211 2.85037 R22 2.30553 0.00131 0.00000 0.00050 0.00050 2.30603 R23 2.64835 -0.00161 0.00000 0.00760 0.00758 2.65593 R24 2.30559 0.00063 0.00000 0.00053 0.00053 2.30612 R25 2.64144 -0.00203 0.00000 -0.00081 -0.00100 2.64044 A1 1.90917 0.00786 0.00000 0.01384 0.01391 1.92309 A2 1.92773 -0.00042 0.00000 0.00259 0.00260 1.93033 A3 1.74146 0.00405 0.00000 -0.01756 -0.01790 1.72356 A4 1.95273 0.00857 0.00000 0.01462 0.01359 1.96632 A5 1.91817 -0.00669 0.00000 -0.00819 -0.00753 1.91064 A6 2.00256 -0.01313 0.00000 -0.00759 -0.00728 1.99528 A7 2.14945 0.00446 0.00000 -0.00264 -0.00243 2.14701 A8 1.95104 0.00532 0.00000 0.01745 0.01697 1.96801 A9 2.18269 -0.00979 0.00000 -0.01484 -0.01463 2.16806 A10 2.18371 -0.01165 0.00000 -0.01759 -0.01767 2.16605 A11 1.95143 0.00818 0.00000 0.01910 0.01918 1.97060 A12 2.14803 0.00346 0.00000 -0.00157 -0.00167 2.14636 A13 1.92909 0.00907 0.00000 0.03259 0.03081 1.95990 A14 1.97154 0.00620 0.00000 0.03393 0.03180 2.00334 A15 1.80577 -0.00607 0.00000 -0.04882 -0.04828 1.75748 A16 1.94984 0.00180 0.00000 0.02621 0.02460 1.97444 A17 1.90790 -0.00320 0.00000 -0.01237 -0.01171 1.89619 A18 1.89314 -0.00918 0.00000 -0.04068 -0.04025 1.85289 A19 1.94707 -0.00209 0.00000 0.00198 0.00189 1.94895 A20 1.88129 0.00013 0.00000 -0.00520 -0.00518 1.87611 A21 1.90539 -0.00085 0.00000 0.00563 0.00572 1.91111 A22 1.87771 0.00025 0.00000 -0.00129 -0.00127 1.87645 A23 1.93019 0.00372 0.00000 0.00200 0.00195 1.93214 A24 1.92145 -0.00125 0.00000 -0.00354 -0.00356 1.91789 A25 1.90982 -0.00155 0.00000 0.01009 0.00987 1.91970 A26 1.93909 -0.00074 0.00000 -0.00400 -0.00395 1.93514 A27 1.88514 -0.00090 0.00000 -0.00341 -0.00337 1.88178 A28 1.93316 0.00345 0.00000 0.00442 0.00455 1.93772 A29 1.91712 -0.00056 0.00000 -0.00761 -0.00761 1.90952 A30 1.87864 0.00022 0.00000 -0.00006 -0.00009 1.87855 A31 1.80760 -0.00059 0.00000 -0.03434 -0.03347 1.77413 A32 1.88005 -0.00126 0.00000 -0.03045 -0.03083 1.84921 A33 2.05073 -0.01189 0.00000 -0.01325 -0.01311 2.03761 A34 1.97346 0.00342 0.00000 0.03413 0.03290 2.00637 A35 1.92478 0.00425 0.00000 0.03122 0.02999 1.95477 A36 1.83166 0.00598 0.00000 0.01414 0.01376 1.84542 A37 1.77151 0.00962 0.00000 0.02719 0.02726 1.79877 A38 1.88865 -0.00338 0.00000 -0.02721 -0.02754 1.86111 A39 2.10915 -0.01422 0.00000 -0.03062 -0.03076 2.07839 A40 1.95523 0.00179 0.00000 0.01469 0.01476 1.96999 A41 1.81949 0.00070 0.00000 0.00260 0.00299 1.82248 A42 1.91390 0.00653 0.00000 0.01854 0.01779 1.93169 A43 2.33273 0.00225 0.00000 0.01005 0.00991 2.34264 A44 1.93083 -0.00286 0.00000 -0.00735 -0.00711 1.92372 A45 2.01952 0.00062 0.00000 -0.00255 -0.00270 2.01682 A46 2.32430 0.00007 0.00000 0.00086 0.00094 2.32525 A47 1.93485 -0.00010 0.00000 -0.00405 -0.00421 1.93063 A48 2.02378 0.00001 0.00000 0.00321 0.00330 2.02708 A49 1.90714 -0.00380 0.00000 -0.00565 -0.00580 1.90134 D1 -0.00474 0.00086 0.00000 -0.02217 -0.02210 -0.02684 D2 3.13962 0.00169 0.00000 -0.00993 -0.01021 3.12941 D3 -2.14658 -0.00993 0.00000 -0.04510 -0.04510 -2.19168 D4 0.99778 -0.00909 0.00000 -0.03286 -0.03320 0.96458 D5 1.89063 0.00624 0.00000 -0.03988 -0.03994 1.85069 D6 -1.24820 0.00707 0.00000 -0.02763 -0.02804 -1.27624 D7 -3.10498 -0.00249 0.00000 0.00841 0.00854 -3.09644 D8 1.03818 -0.00529 0.00000 -0.00141 -0.00136 1.03682 D9 -1.01849 -0.00459 0.00000 0.00302 0.00302 -1.01547 D10 -0.97372 0.01321 0.00000 0.03811 0.03812 -0.93560 D11 -3.11375 0.01041 0.00000 0.02829 0.02822 -3.08553 D12 1.11276 0.01111 0.00000 0.03271 0.03260 1.14536 D13 1.22690 0.00042 0.00000 0.03309 0.03332 1.26022 D14 -0.91313 -0.00237 0.00000 0.02327 0.02342 -0.88971 D15 -2.96981 -0.00167 0.00000 0.02770 0.02780 -2.94200 D16 3.10609 0.00019 0.00000 0.00046 0.00054 3.10663 D17 -1.11719 0.00546 0.00000 0.01907 0.01863 -1.09856 D18 1.10838 -0.00085 0.00000 -0.00803 -0.00772 1.10065 D19 1.10114 -0.00818 0.00000 -0.00373 -0.00397 1.09717 D20 -3.12215 -0.00290 0.00000 0.01488 0.01413 -3.10802 D21 -0.89658 -0.00922 0.00000 -0.01222 -0.01223 -0.90881 D22 -1.11725 -0.00361 0.00000 -0.01059 -0.01024 -1.12750 D23 0.94265 0.00166 0.00000 0.00803 0.00785 0.95050 D24 -3.11496 -0.00465 0.00000 -0.01907 -0.01851 -3.13347 D25 3.12175 -0.00049 0.00000 -0.03099 -0.03043 3.09132 D26 -0.01504 0.00095 0.00000 -0.01614 -0.01576 -0.03080 D27 -0.01701 0.00034 0.00000 -0.01849 -0.01839 -0.03541 D28 3.12938 0.00178 0.00000 -0.00364 -0.00372 3.12566 D29 3.10533 -0.00532 0.00000 -0.03460 -0.03501 3.07031 D30 -0.97877 0.00907 0.00000 0.05239 0.05334 -0.92542 D31 1.06461 -0.00248 0.00000 -0.00874 -0.00856 1.05606 D32 -0.03158 -0.00387 0.00000 -0.02005 -0.02048 -0.05206 D33 2.16752 0.01052 0.00000 0.06694 0.06788 2.23539 D34 -2.07229 -0.00103 0.00000 0.00581 0.00597 -2.06632 D35 3.09301 -0.01029 0.00000 -0.04816 -0.04869 3.04431 D36 -1.13243 -0.01111 0.00000 -0.05180 -0.05235 -1.18478 D37 0.95447 -0.01301 0.00000 -0.05589 -0.05642 0.89805 D38 -1.00225 0.00822 0.00000 0.04339 0.04380 -0.95845 D39 1.05550 0.00740 0.00000 0.03975 0.04013 1.09564 D40 -3.14078 0.00550 0.00000 0.03566 0.03607 -3.10471 D41 1.10187 -0.00070 0.00000 0.01750 0.01765 1.11951 D42 -3.12357 -0.00151 0.00000 0.01386 0.01399 -3.10958 D43 -1.03667 -0.00342 0.00000 0.00977 0.00992 -1.02674 D44 3.14080 0.00256 0.00000 -0.00142 -0.00216 3.13864 D45 -1.04764 0.00560 0.00000 0.00617 0.00558 -1.04206 D46 1.01420 0.00478 0.00000 -0.00716 -0.00759 1.00662 D47 1.08524 -0.00328 0.00000 -0.00789 -0.00802 1.07721 D48 -3.10320 -0.00023 0.00000 -0.00029 -0.00028 -3.10348 D49 -1.04136 -0.00106 0.00000 -0.01363 -0.01345 -1.05481 D50 -1.04469 0.00220 0.00000 -0.00707 -0.00674 -1.05143 D51 1.05006 0.00524 0.00000 0.00052 0.00100 1.05106 D52 3.11190 0.00442 0.00000 -0.01281 -0.01217 3.09973 D53 0.01296 -0.00099 0.00000 0.01191 0.01177 0.02474 D54 2.15652 -0.00069 0.00000 0.01666 0.01664 2.17316 D55 -2.05372 0.00137 0.00000 0.01453 0.01453 -2.03919 D56 -2.13566 -0.00025 0.00000 0.00430 0.00420 -2.13146 D57 0.00790 0.00005 0.00000 0.00906 0.00906 0.01696 D58 2.08085 0.00211 0.00000 0.00693 0.00695 2.08780 D59 2.07485 -0.00209 0.00000 0.00688 0.00679 2.08164 D60 -2.06478 -0.00178 0.00000 0.01163 0.01165 -2.05312 D61 0.00817 0.00027 0.00000 0.00950 0.00955 0.01772 D62 -0.00093 0.00094 0.00000 0.00118 0.00121 0.00028 D63 -2.01218 -0.00112 0.00000 0.01176 0.01174 -2.00044 D64 2.20279 -0.01024 0.00000 -0.01938 -0.01927 2.18352 D65 1.98551 0.00129 0.00000 -0.04058 -0.04115 1.94436 D66 -0.02574 -0.00077 0.00000 -0.03001 -0.03061 -0.05635 D67 -2.09396 -0.00988 0.00000 -0.06115 -0.06162 -2.15558 D68 -2.19904 0.01228 0.00000 0.02574 0.02587 -2.17317 D69 2.07289 0.01022 0.00000 0.03632 0.03641 2.10930 D70 0.00468 0.00110 0.00000 0.00517 0.00540 0.01007 D71 1.04407 0.00083 0.00000 0.01578 0.01597 1.06004 D72 -2.11419 0.00228 0.00000 0.02770 0.02792 -2.08627 D73 -1.02091 0.00657 0.00000 0.04596 0.04618 -0.97474 D74 2.10401 0.00803 0.00000 0.05787 0.05813 2.16214 D75 3.13163 -0.00346 0.00000 -0.02053 -0.02085 3.11078 D76 -0.02663 -0.00200 0.00000 -0.00861 -0.00890 -0.03553 D77 -1.17610 0.00470 0.00000 0.02164 0.02171 -1.15439 D78 1.99140 0.00545 0.00000 0.02034 0.02028 2.01169 D79 3.13430 -0.00059 0.00000 0.00110 0.00120 3.13550 D80 0.01862 0.00015 0.00000 -0.00020 -0.00023 0.01840 D81 1.03805 -0.00636 0.00000 -0.02689 -0.02723 1.01082 D82 -2.07763 -0.00561 0.00000 -0.02818 -0.02866 -2.10629 D83 0.03940 0.00199 0.00000 0.00848 0.00867 0.04807 D84 -3.11558 0.00318 0.00000 0.01819 0.01830 -3.09728 D85 -0.03624 -0.00132 0.00000 -0.00504 -0.00514 -0.04139 D86 3.12636 -0.00072 0.00000 -0.00608 -0.00629 3.12008 Item Value Threshold Converged? Maximum Force 0.122184 0.000450 NO RMS Force 0.016820 0.000300 NO Maximum Displacement 0.132211 0.001800 NO RMS Displacement 0.031478 0.001200 NO Predicted change in Energy=-1.084867D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.059078 1.231337 -0.121441 2 1 0 1.018256 2.348587 -0.146545 3 6 0 0.955668 0.717971 -1.410769 4 1 0 0.826150 1.349044 -2.295055 5 6 0 1.020073 -0.761494 -1.445354 6 1 0 0.912035 -1.359353 -2.355719 7 6 0 1.207861 -1.320142 -0.197951 8 1 0 1.182143 -2.429772 -0.225187 9 6 0 2.394388 -0.769690 0.574098 10 1 0 2.439659 -1.184034 1.613001 11 1 0 3.325325 -1.096068 0.039582 12 6 0 2.320074 0.754616 0.603832 13 1 0 2.344155 1.137260 1.655071 14 1 0 3.206725 1.181328 0.066746 15 6 0 -0.612982 -0.591065 0.860165 16 1 0 -0.479584 -1.034759 1.866728 17 6 0 -0.544350 0.906705 0.814551 18 1 0 -0.423542 1.366113 1.823811 19 6 0 -1.930825 -0.954645 0.258624 20 6 0 -1.853661 1.323964 0.192684 21 8 0 -2.494590 -2.009890 0.018289 22 8 0 -2.340947 2.408905 -0.080641 23 8 0 -2.644384 0.206158 -0.085884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.118277 0.000000 3 C 1.391620 2.064240 0.000000 4 H 2.189226 2.377412 1.094070 0.000000 5 C 2.392832 3.370388 1.481270 2.283411 0.000000 6 H 3.424222 4.317471 2.282567 2.710436 1.094473 7 C 2.556959 3.673985 2.385044 3.415860 1.379626 8 H 3.664646 4.781816 3.371229 4.323255 2.073217 9 C 2.504184 3.483780 2.867534 3.896209 2.442744 10 H 3.278461 4.194735 3.868209 4.928772 3.398132 11 H 3.252478 4.150043 3.318061 4.204162 2.762456 12 C 1.530814 2.190557 2.433426 3.314920 2.861425 13 H 2.194599 2.543844 3.391618 4.237061 3.869250 14 H 2.156455 2.489454 2.732217 3.357584 3.292788 15 C 2.660919 3.509410 3.054731 3.973731 2.830430 16 H 3.384596 4.212342 3.984219 4.970703 3.646030 17 C 1.884794 2.333338 2.690302 3.426891 3.215195 18 H 2.449558 2.631795 3.575586 4.304310 4.159108 19 C 3.723237 4.446638 3.730464 4.407853 3.413012 20 C 2.931093 3.068035 3.290990 3.656619 3.910326 21 O 4.811823 5.600320 4.624685 5.259402 4.006694 22 O 3.598403 3.360391 3.936517 4.007174 4.817710 23 O 3.842901 4.243656 3.870096 4.269805 4.026506 6 7 8 9 10 6 H 0.000000 7 C 2.178306 0.000000 8 H 2.399567 1.110262 0.000000 9 C 3.336001 1.518850 2.205508 0.000000 10 H 4.256185 2.194402 2.551890 1.119396 0.000000 11 H 3.410389 2.142495 2.538129 1.121996 1.807702 12 C 3.900048 2.486864 3.481736 1.526406 2.188855 13 H 4.936646 3.280804 4.196350 2.192597 2.323638 14 H 4.193924 3.212923 4.150205 2.173424 2.928178 15 C 3.641134 2.228594 2.789499 3.026221 3.199530 16 H 4.457693 2.681755 3.013886 3.162415 2.934049 17 C 4.160131 3.009028 3.897937 3.391799 3.730016 18 H 5.165308 3.736972 4.602756 3.750222 3.840002 19 C 3.883353 3.192710 3.478598 4.340645 4.581276 20 C 4.619916 4.064088 4.845746 4.751293 5.171069 21 O 4.202881 3.772354 3.708631 5.074359 5.250901 22 O 5.473358 5.149135 5.987141 5.740693 6.215451 23 O 4.500121 4.145110 4.648638 5.174657 5.537719 11 12 13 14 15 11 H 0.000000 12 C 2.180353 0.000000 13 H 2.925791 1.118973 0.000000 14 H 2.280644 1.121024 1.807967 0.000000 15 C 4.054460 3.237187 3.516197 4.284980 0.000000 16 H 4.221321 3.554554 3.568748 4.662601 1.108074 17 C 4.425614 2.876188 3.017132 3.834735 1.500036 18 H 4.826988 3.064263 2.782264 4.037358 2.189760 19 C 5.262613 4.594658 4.959998 5.567191 1.493570 20 C 5.718557 4.232407 4.449168 5.063962 2.377426 21 O 5.891259 5.582682 5.999754 6.533851 2.502452 22 O 6.663777 4.993024 5.155575 5.683778 3.587590 23 O 6.111379 5.042058 5.365015 5.933778 2.378480 16 17 18 19 20 16 H 0.000000 17 C 2.209197 0.000000 18 H 2.401909 1.115462 0.000000 19 C 2.167606 2.386628 3.179250 0.000000 20 C 3.202200 1.508350 2.169699 2.280869 0.000000 21 O 2.903077 3.597776 4.352762 1.220300 3.399380 22 O 4.372155 2.507137 2.896687 3.405403 1.220349 23 O 3.168426 2.389915 3.150328 1.405459 1.397259 21 22 23 21 O 0.000000 22 O 4.422572 0.000000 23 O 2.223546 2.223555 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 1.178609 -1.256491 0.111325 2 1 0 1.034912 -2.364858 0.148977 3 6 0 1.163480 -0.726354 1.397922 4 1 0 1.003404 -1.336155 2.292074 5 6 0 1.366170 0.740877 1.415544 6 1 0 1.342514 1.352811 2.322654 7 6 0 1.566220 1.270497 0.157430 8 1 0 1.644615 2.377861 0.174182 9 6 0 2.671878 0.606232 -0.644553 10 1 0 2.723163 1.006982 -1.688496 11 1 0 3.645280 0.848286 -0.141788 12 6 0 2.455309 -0.904685 -0.656570 13 1 0 2.411040 -1.295545 -1.704124 14 1 0 3.314716 -1.408275 -0.142265 15 6 0 -0.346506 0.706656 -0.837655 16 1 0 -0.203786 1.128647 -1.852239 17 6 0 -0.416009 -0.790618 -0.778958 18 1 0 -0.369848 -1.266618 -1.786703 19 6 0 -1.605517 1.195869 -0.200226 20 6 0 -1.738478 -1.079471 -0.113556 21 8 0 -2.061011 2.300793 0.046350 22 8 0 -2.315773 -2.112245 0.185373 23 8 0 -2.412834 0.109176 0.177467 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3011326 0.7196982 0.5658828 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 457.9984263003 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: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\extended\opt ts endo am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000467 0.000217 0.001515 Ang= -0.18 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) = -0.500255355098E-02 A.U. after 14 cycles NFock= 13 Conv=0.49D-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 -0.026727403 0.055025995 0.064441136 2 1 -0.000383760 0.002239819 0.007924342 3 6 -0.005623543 -0.136773934 -0.053227721 4 1 -0.003104421 -0.004740666 -0.000812656 5 6 -0.017875603 0.136129183 -0.043541114 6 1 -0.004006861 0.004664626 -0.000749754 7 6 -0.004411642 -0.029525662 0.051959736 8 1 -0.010116486 0.000039774 0.014464260 9 6 -0.021238260 0.007101754 0.005351481 10 1 -0.002260421 -0.000334001 -0.001129963 11 1 -0.000197475 -0.001428121 0.000153122 12 6 -0.019725967 -0.008089310 0.005761142 13 1 -0.001951853 -0.000526616 -0.000818226 14 1 -0.000997661 0.001852071 -0.000084171 15 6 0.024569591 0.004499645 -0.003276809 16 1 0.009595766 -0.004640228 -0.008978656 17 6 0.045781495 -0.029953051 -0.014493565 18 1 0.008631867 0.003995942 -0.009108465 19 6 0.016303887 -0.004054870 -0.006325368 20 6 0.015153242 0.003438790 -0.008592842 21 8 -0.001541548 -0.000678135 0.000531918 22 8 -0.000591105 0.000545283 0.000688587 23 8 0.000718160 0.001211713 -0.000136412 ------------------------------------------------------------------- Cartesian Forces: Max 0.136773934 RMS 0.029522774 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.094697855 RMS 0.013657561 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 --- -0.04818 -0.01314 0.00201 0.00245 0.00679 Eigenvalues --- 0.00891 0.01111 0.01371 0.01654 0.02041 Eigenvalues --- 0.02483 0.02677 0.03048 0.03249 0.03301 Eigenvalues --- 0.03509 0.03671 0.03712 0.03809 0.03970 Eigenvalues --- 0.04125 0.04309 0.04382 0.04899 0.05121 Eigenvalues --- 0.05974 0.06135 0.06688 0.06973 0.07082 Eigenvalues --- 0.08718 0.09056 0.09865 0.09974 0.10289 Eigenvalues --- 0.13773 0.15929 0.16292 0.17892 0.18486 Eigenvalues --- 0.21126 0.26572 0.29207 0.29997 0.31301 Eigenvalues --- 0.32295 0.32372 0.32499 0.33553 0.33586 Eigenvalues --- 0.33875 0.34532 0.36283 0.36393 0.36592 Eigenvalues --- 0.38145 0.41429 0.41526 0.57150 0.60891 Eigenvalues --- 0.74954 1.18740 1.19571 Eigenvectors required to have negative eigenvalues: R11 R4 R6 R18 D33 1 0.65160 0.59204 0.15934 -0.10292 0.10260 D3 D5 D67 D30 D65 1 -0.08967 -0.08921 -0.08887 0.08210 -0.07911 RFO step: Lambda0=6.737272738D-02 Lambda=-8.60127204D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.327 Iteration 1 RMS(Cart)= 0.03336518 RMS(Int)= 0.00372624 Iteration 2 RMS(Cart)= 0.00589542 RMS(Int)= 0.00055341 Iteration 3 RMS(Cart)= 0.00000878 RMS(Int)= 0.00055337 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00055337 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.11324 0.00207 0.00000 0.00094 0.00094 2.11417 R2 2.62978 0.06491 0.00000 0.02007 0.01983 2.64961 R3 2.89282 -0.01588 0.00000 -0.01755 -0.01771 2.87511 R4 3.56174 -0.06562 0.00000 -0.03091 -0.03088 3.53087 R5 2.06749 -0.00171 0.00000 0.00047 0.00047 2.06796 R6 2.79920 -0.09470 0.00000 -0.03514 -0.03488 2.76431 R7 2.06825 -0.00153 0.00000 0.00119 0.00119 2.06944 R8 2.60712 0.06455 0.00000 0.00582 0.00627 2.61338 R9 2.09809 -0.00016 0.00000 -0.00575 -0.00575 2.09234 R10 2.87021 -0.01487 0.00000 -0.02742 -0.02703 2.84318 R11 4.21143 -0.06263 0.00000 0.24779 0.24748 4.45891 R12 2.11535 -0.00102 0.00000 0.00067 0.00067 2.11602 R13 2.12026 0.00018 0.00000 0.00302 0.00302 2.12329 R14 2.88449 -0.00317 0.00000 -0.00034 -0.00002 2.88447 R15 2.11455 -0.00099 0.00000 0.00020 0.00020 2.11475 R16 2.11843 -0.00004 0.00000 0.00182 0.00182 2.12025 R17 2.09396 -0.00514 0.00000 -0.01159 -0.01159 2.08237 R18 2.83466 -0.01345 0.00000 -0.04047 -0.04086 2.79379 R19 2.82244 -0.00981 0.00000 -0.01738 -0.01714 2.80530 R20 2.10792 -0.00566 0.00000 -0.00441 -0.00441 2.10351 R21 2.85037 -0.00814 0.00000 -0.00079 -0.00095 2.84942 R22 2.30603 0.00119 0.00000 0.00065 0.00065 2.30669 R23 2.65593 -0.00038 0.00000 0.00933 0.00933 2.66526 R24 2.30612 0.00057 0.00000 0.00058 0.00058 2.30670 R25 2.64044 -0.00122 0.00000 -0.00156 -0.00182 2.63862 A1 1.92309 0.00663 0.00000 0.01338 0.01353 1.93661 A2 1.93033 0.00005 0.00000 0.00291 0.00286 1.93319 A3 1.72356 0.00414 0.00000 -0.01483 -0.01525 1.70831 A4 1.96632 0.00667 0.00000 0.01793 0.01661 1.98293 A5 1.91064 -0.00520 0.00000 -0.00681 -0.00603 1.90462 A6 1.99528 -0.01225 0.00000 -0.01579 -0.01534 1.97994 A7 2.14701 0.00226 0.00000 0.00107 0.00128 2.14830 A8 1.96801 0.00454 0.00000 0.01386 0.01330 1.98131 A9 2.16806 -0.00682 0.00000 -0.01518 -0.01497 2.15309 A10 2.16605 -0.00843 0.00000 -0.01860 -0.01872 2.14733 A11 1.97060 0.00711 0.00000 0.01702 0.01711 1.98771 A12 2.14636 0.00130 0.00000 0.00121 0.00106 2.14742 A13 1.95990 0.00744 0.00000 0.03360 0.03144 1.99134 A14 2.00334 0.00420 0.00000 0.03545 0.03254 2.03587 A15 1.75748 -0.00468 0.00000 -0.04961 -0.04883 1.70865 A16 1.97444 0.00205 0.00000 0.02686 0.02457 1.99901 A17 1.89619 -0.00255 0.00000 -0.01358 -0.01292 1.88327 A18 1.85289 -0.00907 0.00000 -0.05230 -0.05161 1.80128 A19 1.94895 -0.00184 0.00000 -0.00114 -0.00136 1.94759 A20 1.87611 0.00005 0.00000 -0.00588 -0.00582 1.87029 A21 1.91111 -0.00006 0.00000 0.01102 0.01122 1.92233 A22 1.87645 0.00020 0.00000 -0.00145 -0.00143 1.87501 A23 1.93214 0.00274 0.00000 0.00083 0.00085 1.93299 A24 1.91789 -0.00118 0.00000 -0.00396 -0.00410 1.91379 A25 1.91970 -0.00097 0.00000 0.01298 0.01263 1.93233 A26 1.93514 -0.00063 0.00000 -0.00458 -0.00442 1.93073 A27 1.88178 -0.00067 0.00000 -0.00400 -0.00399 1.87779 A28 1.93772 0.00258 0.00000 0.00189 0.00209 1.93980 A29 1.90952 -0.00056 0.00000 -0.00666 -0.00665 1.90287 A30 1.87855 0.00017 0.00000 -0.00024 -0.00031 1.87824 A31 1.77413 -0.00098 0.00000 -0.04332 -0.04217 1.73196 A32 1.84921 -0.00093 0.00000 -0.03111 -0.03161 1.81760 A33 2.03761 -0.01022 0.00000 -0.01674 -0.01648 2.02113 A34 2.00637 0.00326 0.00000 0.03758 0.03585 2.04222 A35 1.95477 0.00387 0.00000 0.03742 0.03568 1.99045 A36 1.84542 0.00427 0.00000 0.01288 0.01229 1.85771 A37 1.79877 0.00902 0.00000 0.03337 0.03335 1.83212 A38 1.86111 -0.00350 0.00000 -0.03361 -0.03399 1.82712 A39 2.07839 -0.01284 0.00000 -0.03818 -0.03836 2.04002 A40 1.96999 0.00183 0.00000 0.01793 0.01801 1.98799 A41 1.82248 0.00057 0.00000 0.00316 0.00376 1.82624 A42 1.93169 0.00556 0.00000 0.02178 0.02061 1.95229 A43 2.34264 0.00188 0.00000 0.01057 0.01036 2.35300 A44 1.92372 -0.00223 0.00000 -0.00662 -0.00628 1.91744 A45 2.01682 0.00036 0.00000 -0.00390 -0.00411 2.01271 A46 2.32525 0.00014 0.00000 0.00055 0.00067 2.32591 A47 1.93063 -0.00034 0.00000 -0.00480 -0.00503 1.92560 A48 2.02708 0.00019 0.00000 0.00429 0.00441 2.03149 A49 1.90134 -0.00235 0.00000 -0.00498 -0.00516 1.89618 D1 -0.02684 0.00040 0.00000 -0.03099 -0.03093 -0.05777 D2 3.12941 0.00139 0.00000 -0.01284 -0.01309 3.11632 D3 -2.19168 -0.00950 0.00000 -0.05785 -0.05781 -2.24949 D4 0.96458 -0.00851 0.00000 -0.03971 -0.03997 0.92461 D5 1.85069 0.00588 0.00000 -0.04524 -0.04530 1.80538 D6 -1.27624 0.00687 0.00000 -0.02709 -0.02747 -1.30371 D7 -3.09644 -0.00183 0.00000 0.00865 0.00887 -3.08757 D8 1.03682 -0.00401 0.00000 0.00039 0.00045 1.03727 D9 -1.01547 -0.00346 0.00000 0.00565 0.00564 -1.00983 D10 -0.93560 0.01176 0.00000 0.04146 0.04157 -0.89403 D11 -3.08553 0.00958 0.00000 0.03320 0.03316 -3.05238 D12 1.14536 0.01013 0.00000 0.03846 0.03835 1.18371 D13 1.26022 -0.00001 0.00000 0.03416 0.03445 1.29467 D14 -0.88971 -0.00219 0.00000 0.02590 0.02603 -0.86368 D15 -2.94200 -0.00163 0.00000 0.03116 0.03123 -2.91078 D16 3.10663 -0.00005 0.00000 0.00325 0.00335 3.10998 D17 -1.09856 0.00476 0.00000 0.02471 0.02403 -1.07453 D18 1.10065 -0.00066 0.00000 -0.00514 -0.00468 1.09597 D19 1.09717 -0.00758 0.00000 -0.00248 -0.00271 1.09445 D20 -3.10802 -0.00278 0.00000 0.01897 0.01796 -3.09006 D21 -0.90881 -0.00820 0.00000 -0.01087 -0.01075 -0.91955 D22 -1.12750 -0.00254 0.00000 -0.00852 -0.00805 -1.13554 D23 0.95050 0.00226 0.00000 0.01294 0.01263 0.96313 D24 -3.13347 -0.00316 0.00000 -0.01691 -0.01608 3.13363 D25 3.09132 -0.00051 0.00000 -0.03769 -0.03707 3.05425 D26 -0.03080 0.00102 0.00000 -0.01716 -0.01672 -0.04753 D27 -0.03541 0.00040 0.00000 -0.01945 -0.01934 -0.05474 D28 3.12566 0.00194 0.00000 0.00108 0.00101 3.12667 D29 3.07031 -0.00511 0.00000 -0.03997 -0.04052 3.02979 D30 -0.92542 0.00905 0.00000 0.06514 0.06607 -0.85935 D31 1.05606 -0.00263 0.00000 -0.01091 -0.01079 1.04527 D32 -0.05206 -0.00348 0.00000 -0.01944 -0.01991 -0.07198 D33 2.23539 0.01069 0.00000 0.08566 0.08667 2.32206 D34 -2.06632 -0.00100 0.00000 0.00962 0.00981 -2.05650 D35 3.04431 -0.00947 0.00000 -0.05500 -0.05567 2.98864 D36 -1.18478 -0.01023 0.00000 -0.06102 -0.06171 -1.24650 D37 0.89805 -0.01166 0.00000 -0.06303 -0.06378 0.83427 D38 -0.95845 0.00743 0.00000 0.05429 0.05472 -0.90373 D39 1.09564 0.00666 0.00000 0.04827 0.04868 1.14432 D40 -3.10471 0.00524 0.00000 0.04627 0.04661 -3.05810 D41 1.11951 -0.00043 0.00000 0.01894 0.01904 1.13855 D42 -3.10958 -0.00119 0.00000 0.01292 0.01300 -3.09658 D43 -1.02674 -0.00262 0.00000 0.01091 0.01093 -1.01581 D44 3.13864 0.00229 0.00000 -0.00675 -0.00764 3.13099 D45 -1.04206 0.00511 0.00000 0.00293 0.00220 -1.03986 D46 1.00662 0.00388 0.00000 -0.01283 -0.01342 0.99319 D47 1.07721 -0.00283 0.00000 -0.01527 -0.01535 1.06186 D48 -3.10348 0.00000 0.00000 -0.00559 -0.00551 -3.10899 D49 -1.05481 -0.00124 0.00000 -0.02135 -0.02113 -1.07594 D50 -1.05143 0.00139 0.00000 -0.00951 -0.00908 -1.06052 D51 1.05106 0.00421 0.00000 0.00017 0.00076 1.05181 D52 3.09973 0.00298 0.00000 -0.01559 -0.01486 3.08487 D53 0.02474 -0.00070 0.00000 0.01285 0.01258 0.03732 D54 2.17316 -0.00041 0.00000 0.01735 0.01728 2.19044 D55 -2.03919 0.00102 0.00000 0.01401 0.01398 -2.02521 D56 -2.13146 -0.00018 0.00000 0.00616 0.00592 -2.12554 D57 0.01696 0.00012 0.00000 0.01065 0.01062 0.02758 D58 2.08780 0.00155 0.00000 0.00731 0.00732 2.09512 D59 2.08164 -0.00138 0.00000 0.00992 0.00973 2.09138 D60 -2.05312 -0.00108 0.00000 0.01442 0.01443 -2.03869 D61 0.01772 0.00035 0.00000 0.01108 0.01113 0.02885 D62 0.00028 0.00083 0.00000 0.00110 0.00123 0.00150 D63 -2.00044 -0.00102 0.00000 0.01350 0.01352 -1.98691 D64 2.18352 -0.00913 0.00000 -0.02473 -0.02450 2.15902 D65 1.94436 0.00068 0.00000 -0.05182 -0.05248 1.89188 D66 -0.05635 -0.00118 0.00000 -0.03942 -0.04018 -0.09654 D67 -2.15558 -0.00928 0.00000 -0.07764 -0.07821 -2.23379 D68 -2.17317 0.01099 0.00000 0.03050 0.03066 -2.14251 D69 2.10930 0.00914 0.00000 0.04289 0.04295 2.15225 D70 0.01007 0.00103 0.00000 0.00467 0.00493 0.01500 D71 1.06004 0.00087 0.00000 0.01803 0.01823 1.07827 D72 -2.08627 0.00228 0.00000 0.03204 0.03229 -2.05398 D73 -0.97474 0.00640 0.00000 0.05846 0.05880 -0.91594 D74 2.16214 0.00781 0.00000 0.07248 0.07286 2.23499 D75 3.11078 -0.00318 0.00000 -0.02171 -0.02211 3.08867 D76 -0.03553 -0.00177 0.00000 -0.00769 -0.00805 -0.04358 D77 -1.15439 0.00447 0.00000 0.02644 0.02649 -1.12789 D78 2.01169 0.00503 0.00000 0.02398 0.02384 2.03553 D79 3.13550 -0.00050 0.00000 0.00235 0.00252 3.13802 D80 0.01840 0.00006 0.00000 -0.00011 -0.00013 0.01826 D81 1.01082 -0.00600 0.00000 -0.03267 -0.03315 0.97767 D82 -2.10629 -0.00545 0.00000 -0.03513 -0.03580 -2.14209 D83 0.04807 0.00170 0.00000 0.00748 0.00776 0.05582 D84 -3.09728 0.00283 0.00000 0.01866 0.01884 -3.07844 D85 -0.04139 -0.00109 0.00000 -0.00447 -0.00462 -0.04601 D86 3.12008 -0.00064 0.00000 -0.00643 -0.00675 3.11333 Item Value Threshold Converged? Maximum Force 0.094698 0.000450 NO RMS Force 0.013658 0.000300 NO Maximum Displacement 0.156862 0.001800 NO RMS Displacement 0.034865 0.001200 NO Predicted change in Energy=-5.902179D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.044913 1.218595 -0.114845 2 1 0 0.988073 2.335842 -0.128344 3 6 0 0.925936 0.694658 -1.409933 4 1 0 0.743143 1.316638 -2.291559 5 6 0 1.026574 -0.763787 -1.461179 6 1 0 0.876321 -1.340626 -2.379836 7 6 0 1.279289 -1.351122 -0.234923 8 1 0 1.245315 -2.457740 -0.248160 9 6 0 2.408959 -0.770351 0.571434 10 1 0 2.439849 -1.198819 1.605503 11 1 0 3.365659 -1.060075 0.058352 12 6 0 2.292563 0.750837 0.619570 13 1 0 2.291115 1.122344 1.675183 14 1 0 3.179876 1.202129 0.102013 15 6 0 -0.642501 -0.579906 0.896202 16 1 0 -0.468717 -1.047180 1.878916 17 6 0 -0.536805 0.893003 0.824984 18 1 0 -0.383912 1.382527 1.812935 19 6 0 -1.943621 -0.938120 0.277726 20 6 0 -1.821578 1.336040 0.171770 21 8 0 -2.518170 -1.985770 0.028124 22 8 0 -2.272313 2.429141 -0.131495 23 8 0 -2.633244 0.232820 -0.099805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.118773 0.000000 3 C 1.402112 2.083222 0.000000 4 H 2.199718 2.403802 1.094320 0.000000 5 C 2.396412 3.374259 1.462811 2.257882 0.000000 6 H 3.421727 4.312553 2.255117 2.662063 1.095103 7 C 2.583176 3.699982 2.385524 3.410887 1.382943 8 H 3.684206 4.801974 3.374808 4.321294 2.094931 9 C 2.507490 3.486694 2.876009 3.914996 2.458159 10 H 3.278618 4.196153 3.869114 4.938970 3.404576 11 H 3.257023 4.149701 3.344727 4.248345 2.805010 12 C 1.521445 2.184790 2.447388 3.345968 2.868158 13 H 2.183229 2.534405 3.400672 4.262512 3.872121 14 H 2.146012 2.478380 2.761115 3.417597 3.308339 15 C 2.665368 3.494288 3.066392 3.959634 2.894281 16 H 3.376373 4.194779 3.974366 4.944603 3.670482 17 C 1.868454 2.305617 2.678395 3.395669 3.227327 18 H 2.405151 2.561195 3.546229 4.256931 4.161244 19 C 3.706327 4.413451 3.707898 4.347856 3.446191 20 C 2.883177 2.997301 3.234499 3.556144 3.897148 21 O 4.794158 5.567275 4.595059 5.188736 4.034411 22 O 3.531244 3.261722 3.856375 3.872533 4.779697 23 O 3.807993 4.187774 3.820666 4.168744 4.029991 6 7 8 9 10 6 H 0.000000 7 C 2.182463 0.000000 8 H 2.434777 1.107218 0.000000 9 C 3.374046 1.504547 2.207506 0.000000 10 H 4.283416 2.181115 2.539263 1.119749 0.000000 11 H 3.495751 2.126889 2.557982 1.123595 1.808328 12 C 3.921275 2.484979 3.484918 1.526394 2.189730 13 H 4.950863 3.284864 4.196421 2.194184 2.326966 14 H 4.234565 3.200758 4.154490 2.169180 2.927912 15 C 3.690249 2.359554 2.898219 3.074598 3.222894 16 H 4.475735 2.759750 3.074417 3.172879 2.925321 17 C 4.154141 3.075337 3.943991 3.392427 3.720940 18 H 5.155878 3.799052 4.652972 3.738494 3.831449 19 C 3.895730 3.289456 3.571430 4.365703 4.587566 20 C 4.577542 4.123302 4.896422 4.742791 5.161478 21 O 4.211538 3.859101 3.803013 5.103825 5.262069 22 O 5.401858 5.187963 6.022368 5.713595 6.195460 23 O 4.471165 4.223155 4.722747 5.184662 5.540210 11 12 13 14 15 11 H 0.000000 12 C 2.178509 0.000000 13 H 2.920914 1.119079 0.000000 14 H 2.270240 1.121986 1.808625 0.000000 15 C 4.122851 3.234503 3.480025 4.291497 0.000000 16 H 4.244650 3.527533 3.516392 4.639936 1.101941 17 C 4.430740 2.840375 2.961852 3.798942 1.478413 18 H 4.806678 2.997778 2.691179 3.957320 2.181379 19 C 5.315209 4.573258 4.912371 5.555336 1.484500 20 C 5.715038 4.179611 4.384081 5.003733 2.363445 21 O 5.956279 5.566146 5.958389 6.529616 2.499629 22 O 6.633053 4.921270 5.079043 5.593429 3.573067 23 O 6.138682 5.004939 5.309533 5.896834 2.369727 16 17 18 19 20 16 H 0.000000 17 C 2.209009 0.000000 18 H 2.432082 1.113130 0.000000 19 C 2.179689 2.373106 3.189822 0.000000 20 C 3.228672 1.507850 2.182308 2.279896 0.000000 21 O 2.916614 3.584428 4.368756 1.220647 3.397101 22 O 4.402217 2.507301 2.905557 3.407924 1.220656 23 O 3.199830 2.384560 3.168579 1.410394 1.396298 21 22 23 21 O 0.000000 22 O 4.424631 0.000000 23 O 2.225253 2.226005 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 1.148667 -1.250520 0.099151 2 1 0 0.978391 -2.356079 0.119109 3 6 0 1.119514 -0.715097 1.394677 4 1 0 0.898471 -1.313721 2.283679 5 6 0 1.369978 0.725498 1.436745 6 1 0 1.304771 1.316142 2.356602 7 6 0 1.647529 1.281961 0.201494 8 1 0 1.727152 2.386273 0.210779 9 6 0 2.689346 0.587455 -0.632738 10 1 0 2.735376 1.008868 -1.669140 11 1 0 3.684390 0.778676 -0.147157 12 6 0 2.416889 -0.913938 -0.670992 13 1 0 2.348453 -1.285036 -1.724530 14 1 0 3.267365 -1.452749 -0.175789 15 6 0 -0.373381 0.709448 -0.873516 16 1 0 -0.179881 1.154937 -1.862642 17 6 0 -0.416776 -0.766434 -0.798717 18 1 0 -0.341931 -1.270602 -1.788299 19 6 0 -1.613589 1.199790 -0.221450 20 6 0 -1.721622 -1.074760 -0.108844 21 8 0 -2.071029 2.301085 0.039079 22 8 0 -2.273143 -2.115567 0.211381 23 8 0 -2.408565 0.106091 0.179856 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2953167 0.7205831 0.5683512 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 458.0533903110 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: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\extended\opt ts endo am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000626 0.000768 0.001566 Ang= -0.21 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) = -0.107419930724E-01 A.U. after 14 cycles NFock= 13 Conv=0.71D-08 -V/T= 0.9998 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 -0.028020967 0.047462183 0.047415822 2 1 0.000456522 0.001677853 0.005612323 3 6 -0.001305655 -0.111138312 -0.037600382 4 1 -0.003289921 -0.003069857 -0.000078985 5 6 -0.017821606 0.109808764 -0.026252622 6 1 -0.004126109 0.002773273 0.000141178 7 6 -0.003174600 -0.023254349 0.032414417 8 1 -0.008880149 -0.000084088 0.012313535 9 6 -0.017887030 0.006915839 0.005711116 10 1 -0.001812706 -0.000150506 -0.000735974 11 1 0.000149789 -0.001335770 0.000531924 12 6 -0.015255309 -0.008004081 0.004898403 13 1 -0.001534120 -0.000926734 -0.000409904 14 1 -0.000611681 0.001789951 0.000360590 15 6 0.020307628 0.001257005 -0.002173071 16 1 0.009444124 -0.005333829 -0.007896255 17 6 0.042368208 -0.022345317 -0.013223788 18 1 0.007345768 0.003995838 -0.007290339 19 6 0.013299032 -0.003974141 -0.006580470 20 6 0.011612545 0.002896864 -0.007830446 21 8 -0.001577648 -0.000617557 0.000898293 22 8 -0.000464737 0.000539879 0.000617251 23 8 0.000778621 0.001117094 -0.000842619 ------------------------------------------------------------------- Cartesian Forces: Max 0.111138312 RMS 0.023591479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.075641649 RMS 0.010954647 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 --- -0.05093 -0.00868 0.00201 0.00244 0.00681 Eigenvalues --- 0.00891 0.01109 0.01379 0.01661 0.02042 Eigenvalues --- 0.02478 0.02670 0.03046 0.03276 0.03288 Eigenvalues --- 0.03506 0.03669 0.03708 0.03793 0.03960 Eigenvalues --- 0.04115 0.04310 0.04378 0.04907 0.05117 Eigenvalues --- 0.05900 0.06123 0.06681 0.06969 0.07079 Eigenvalues --- 0.08682 0.09046 0.09830 0.09927 0.10258 Eigenvalues --- 0.13756 0.15867 0.16271 0.17833 0.18401 Eigenvalues --- 0.21051 0.26553 0.29202 0.29996 0.31324 Eigenvalues --- 0.32295 0.32372 0.32504 0.33557 0.33588 Eigenvalues --- 0.33894 0.34554 0.36280 0.36392 0.36589 Eigenvalues --- 0.38127 0.41422 0.41524 0.57148 0.60859 Eigenvalues --- 0.74952 1.18740 1.19570 Eigenvectors required to have negative eigenvalues: R11 R4 R6 D33 R18 1 0.64096 0.60174 0.14890 0.10619 -0.09991 D3 D67 D30 D5 D65 1 -0.09241 -0.09214 0.08851 -0.08727 -0.08215 RFO step: Lambda0=5.302376452D-02 Lambda=-6.76021020D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.333 Iteration 1 RMS(Cart)= 0.03043974 RMS(Int)= 0.00329896 Iteration 2 RMS(Cart)= 0.00512256 RMS(Int)= 0.00057273 Iteration 3 RMS(Cart)= 0.00000664 RMS(Int)= 0.00057271 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00057271 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.11417 0.00158 0.00000 -0.01228 -0.01228 2.10190 R2 2.64961 0.04654 0.00000 0.00421 0.00481 2.65442 R3 2.87511 -0.01114 0.00000 -0.03058 -0.03012 2.84499 R4 3.53087 -0.05767 0.00000 0.24187 0.24177 3.77264 R5 2.06796 -0.00113 0.00000 0.00248 0.00248 2.07045 R6 2.76431 -0.07564 0.00000 -0.07369 -0.07332 2.69099 R7 2.06944 -0.00101 0.00000 0.00274 0.00274 2.07219 R8 2.61338 0.04547 0.00000 0.01454 0.01425 2.62763 R9 2.09234 0.00021 0.00000 -0.00142 -0.00142 2.09092 R10 2.84318 -0.00982 0.00000 -0.01249 -0.01277 2.83042 R11 4.45891 -0.05449 0.00000 -0.00911 -0.00934 4.44957 R12 2.11602 -0.00067 0.00000 0.00030 0.00030 2.11631 R13 2.12329 0.00023 0.00000 0.00173 0.00173 2.12502 R14 2.88447 -0.00232 0.00000 0.00092 0.00118 2.88565 R15 2.11475 -0.00069 0.00000 0.00071 0.00071 2.11547 R16 2.12025 0.00007 0.00000 0.00230 0.00230 2.12255 R17 2.08237 -0.00329 0.00000 -0.00320 -0.00320 2.07917 R18 2.79379 -0.00802 0.00000 -0.03886 -0.03926 2.75453 R19 2.80530 -0.00691 0.00000 -0.00147 -0.00157 2.80373 R20 2.10351 -0.00370 0.00000 -0.01202 -0.01202 2.09149 R21 2.84942 -0.00541 0.00000 -0.01255 -0.01233 2.83710 R22 2.30669 0.00109 0.00000 0.00062 0.00062 2.30731 R23 2.66526 0.00025 0.00000 0.00065 0.00037 2.66562 R24 2.30670 0.00050 0.00000 0.00034 0.00034 2.30705 R25 2.63862 -0.00077 0.00000 0.00501 0.00493 2.64355 A1 1.93661 0.00575 0.00000 0.03934 0.03696 1.97357 A2 1.93319 0.00016 0.00000 0.03365 0.03132 1.96450 A3 1.70831 0.00383 0.00000 -0.02069 -0.01956 1.68875 A4 1.98293 0.00454 0.00000 0.03616 0.03329 2.01622 A5 1.90462 -0.00402 0.00000 -0.04954 -0.04925 1.85537 A6 1.97994 -0.01036 0.00000 -0.04663 -0.04621 1.93373 A7 2.14830 0.00042 0.00000 -0.00682 -0.00725 2.14105 A8 1.98131 0.00447 0.00000 0.01579 0.01627 1.99758 A9 2.15309 -0.00491 0.00000 -0.00975 -0.01010 2.14299 A10 2.14733 -0.00623 0.00000 -0.01074 -0.01063 2.13670 A11 1.98771 0.00656 0.00000 0.01993 0.01952 2.00723 A12 2.14742 -0.00039 0.00000 -0.00995 -0.00982 2.13760 A13 1.99134 0.00622 0.00000 0.01818 0.01815 2.00949 A14 2.03587 0.00236 0.00000 0.01164 0.01027 2.04614 A15 1.70865 -0.00376 0.00000 -0.00973 -0.00909 1.69956 A16 1.99901 0.00149 0.00000 0.00688 0.00659 2.00560 A17 1.88327 -0.00213 0.00000 -0.02934 -0.02968 1.85359 A18 1.80128 -0.00781 0.00000 -0.01098 -0.01063 1.79065 A19 1.94759 -0.00139 0.00000 -0.00613 -0.00597 1.94162 A20 1.87029 0.00010 0.00000 -0.00085 -0.00086 1.86943 A21 1.92233 0.00005 0.00000 0.01086 0.01057 1.93291 A22 1.87501 0.00007 0.00000 -0.00101 -0.00106 1.87395 A23 1.93299 0.00222 0.00000 0.00319 0.00337 1.93636 A24 1.91379 -0.00115 0.00000 -0.00667 -0.00668 1.90711 A25 1.93233 -0.00096 0.00000 0.00186 0.00236 1.93468 A26 1.93073 -0.00043 0.00000 0.00532 0.00505 1.93577 A27 1.87779 -0.00021 0.00000 -0.00362 -0.00365 1.87414 A28 1.93980 0.00219 0.00000 -0.00207 -0.00218 1.93763 A29 1.90287 -0.00067 0.00000 0.00055 0.00036 1.90322 A30 1.87824 0.00003 0.00000 -0.00228 -0.00220 1.87604 A31 1.73196 -0.00102 0.00000 -0.03543 -0.03560 1.69636 A32 1.81760 -0.00114 0.00000 0.02867 0.02842 1.84603 A33 2.02113 -0.00845 0.00000 -0.03767 -0.03767 1.98346 A34 2.04222 0.00323 0.00000 0.02115 0.02118 2.06340 A35 1.99045 0.00311 0.00000 0.01773 0.01635 2.00680 A36 1.85771 0.00293 0.00000 0.00241 0.00287 1.86059 A37 1.83212 0.00783 0.00000 -0.02061 -0.02088 1.81125 A38 1.82712 -0.00329 0.00000 -0.04175 -0.04082 1.78630 A39 2.04002 -0.01096 0.00000 -0.02312 -0.02302 2.01700 A40 1.98799 0.00205 0.00000 0.03789 0.03665 2.02464 A41 1.82624 0.00029 0.00000 0.01184 0.01133 1.83757 A42 1.95229 0.00431 0.00000 0.03547 0.03377 1.98606 A43 2.35300 0.00145 0.00000 0.00192 0.00198 2.35498 A44 1.91744 -0.00161 0.00000 -0.00322 -0.00335 1.91409 A45 2.01271 0.00015 0.00000 0.00126 0.00131 2.01403 A46 2.32591 0.00005 0.00000 0.00743 0.00723 2.33315 A47 1.92560 -0.00031 0.00000 -0.00586 -0.00551 1.92009 A48 2.03149 0.00025 0.00000 -0.00140 -0.00159 2.02990 A49 1.89618 -0.00139 0.00000 -0.00539 -0.00561 1.89057 D1 -0.05777 -0.00015 0.00000 0.02543 0.02605 -0.03172 D2 3.11632 0.00099 0.00000 0.05157 0.05213 -3.11473 D3 -2.24949 -0.00858 0.00000 -0.08005 -0.08117 -2.33066 D4 0.92461 -0.00744 0.00000 -0.05390 -0.05509 0.86952 D5 1.80538 0.00506 0.00000 -0.00503 -0.00545 1.79993 D6 -1.30371 0.00620 0.00000 0.02111 0.02063 -1.28308 D7 -3.08757 -0.00090 0.00000 -0.04868 -0.04929 -3.13685 D8 1.03727 -0.00272 0.00000 -0.05109 -0.05175 0.98553 D9 -1.00983 -0.00239 0.00000 -0.04915 -0.04973 -1.05956 D10 -0.89403 0.01048 0.00000 0.05961 0.06037 -0.83366 D11 -3.05238 0.00867 0.00000 0.05720 0.05791 -2.99446 D12 1.18371 0.00899 0.00000 0.05914 0.05993 1.24364 D13 1.29467 0.00002 0.00000 -0.01760 -0.01760 1.27707 D14 -0.86368 -0.00180 0.00000 -0.02001 -0.02006 -0.88374 D15 -2.91078 -0.00147 0.00000 -0.01807 -0.01804 -2.92882 D16 3.10998 -0.00052 0.00000 0.00068 0.00065 3.11063 D17 -1.07453 0.00388 0.00000 0.01481 0.01469 -1.05984 D18 1.09597 -0.00039 0.00000 0.01256 0.01242 1.10839 D19 1.09445 -0.00731 0.00000 -0.01770 -0.01682 1.07763 D20 -3.09006 -0.00291 0.00000 -0.00357 -0.00279 -3.09284 D21 -0.91955 -0.00719 0.00000 -0.00582 -0.00505 -0.92461 D22 -1.13554 -0.00208 0.00000 0.01055 0.00977 -1.12577 D23 0.96313 0.00232 0.00000 0.02468 0.02381 0.98694 D24 3.13363 -0.00195 0.00000 0.02243 0.02154 -3.12801 D25 3.05425 -0.00060 0.00000 -0.00686 -0.00696 3.04728 D26 -0.04753 0.00088 0.00000 0.01421 0.01358 -0.03394 D27 -0.05474 0.00043 0.00000 0.01930 0.01909 -0.03565 D28 3.12667 0.00191 0.00000 0.04037 0.03964 -3.11688 D29 3.02979 -0.00453 0.00000 -0.00482 -0.00454 3.02525 D30 -0.85935 0.00833 0.00000 0.04262 0.04297 -0.81639 D31 1.04527 -0.00219 0.00000 0.02793 0.02852 1.07378 D32 -0.07198 -0.00290 0.00000 0.01627 0.01604 -0.05594 D33 2.32206 0.00996 0.00000 0.06370 0.06354 2.38560 D34 -2.05650 -0.00056 0.00000 0.04902 0.04909 -2.00741 D35 2.98864 -0.00854 0.00000 -0.03698 -0.03687 2.95177 D36 -1.24650 -0.00916 0.00000 -0.04210 -0.04194 -1.28844 D37 0.83427 -0.01046 0.00000 -0.04457 -0.04458 0.78969 D38 -0.90373 0.00636 0.00000 0.01541 0.01539 -0.88834 D39 1.14432 0.00574 0.00000 0.01029 0.01031 1.15463 D40 -3.05810 0.00444 0.00000 0.00783 0.00767 -3.05042 D41 1.13855 -0.00040 0.00000 -0.02350 -0.02371 1.11484 D42 -3.09658 -0.00102 0.00000 -0.02862 -0.02878 -3.12537 D43 -1.01581 -0.00232 0.00000 -0.03109 -0.03143 -1.04724 D44 3.13099 0.00210 0.00000 -0.01244 -0.01128 3.11972 D45 -1.03986 0.00482 0.00000 0.00643 0.00692 -1.03294 D46 0.99319 0.00324 0.00000 0.00880 0.00894 1.00213 D47 1.06186 -0.00238 0.00000 -0.01838 -0.01776 1.04411 D48 -3.10899 0.00034 0.00000 0.00049 0.00044 -3.10855 D49 -1.07594 -0.00124 0.00000 0.00286 0.00246 -1.07348 D50 -1.06052 0.00100 0.00000 -0.00664 -0.00649 -1.06701 D51 1.05181 0.00372 0.00000 0.01222 0.01171 1.06352 D52 3.08487 0.00214 0.00000 0.01459 0.01372 3.09859 D53 0.03732 -0.00036 0.00000 -0.01342 -0.01312 0.02420 D54 2.19044 -0.00005 0.00000 -0.00673 -0.00649 2.18395 D55 -2.02521 0.00088 0.00000 -0.01043 -0.01027 -2.03548 D56 -2.12554 -0.00017 0.00000 -0.01546 -0.01536 -2.14090 D57 0.02758 0.00014 0.00000 -0.00877 -0.00873 0.01885 D58 2.09512 0.00107 0.00000 -0.01247 -0.01252 2.08261 D59 2.09138 -0.00089 0.00000 -0.01200 -0.01193 2.07944 D60 -2.03869 -0.00059 0.00000 -0.00531 -0.00531 -2.04400 D61 0.02885 0.00035 0.00000 -0.00901 -0.00909 0.01976 D62 0.00150 0.00069 0.00000 -0.00305 -0.00307 -0.00156 D63 -1.98691 -0.00110 0.00000 0.04088 0.04138 -1.94554 D64 2.15902 -0.00787 0.00000 -0.03382 -0.03398 2.12504 D65 1.89188 0.00016 0.00000 -0.01873 -0.01873 1.87316 D66 -0.09654 -0.00163 0.00000 0.02520 0.02572 -0.07082 D67 -2.23379 -0.00841 0.00000 -0.04950 -0.04964 -2.28342 D68 -2.14251 0.00958 0.00000 0.02444 0.02438 -2.11813 D69 2.15225 0.00779 0.00000 0.06837 0.06883 2.22108 D70 0.01500 0.00102 0.00000 -0.00633 -0.00652 0.00847 D71 1.07827 0.00117 0.00000 -0.02003 -0.02001 1.05826 D72 -2.05398 0.00249 0.00000 -0.01432 -0.01412 -2.06810 D73 -0.91594 0.00622 0.00000 0.04030 0.04071 -0.87523 D74 2.23499 0.00754 0.00000 0.04602 0.04660 2.28159 D75 3.08867 -0.00296 0.00000 -0.00368 -0.00387 3.08480 D76 -0.04358 -0.00164 0.00000 0.00203 0.00201 -0.04156 D77 -1.12789 0.00382 0.00000 -0.01064 -0.01069 -1.13858 D78 2.03553 0.00406 0.00000 -0.02087 -0.02096 2.01457 D79 3.13802 -0.00027 0.00000 0.01912 0.01946 -3.12570 D80 0.01826 -0.00003 0.00000 0.00889 0.00918 0.02745 D81 0.97767 -0.00549 0.00000 -0.05573 -0.05618 0.92149 D82 -2.14209 -0.00525 0.00000 -0.06596 -0.06646 -2.20855 D83 0.05582 0.00154 0.00000 0.00334 0.00350 0.05932 D84 -3.07844 0.00256 0.00000 0.00781 0.00811 -3.07033 D85 -0.04601 -0.00093 0.00000 -0.00766 -0.00789 -0.05390 D86 3.11333 -0.00074 0.00000 -0.01612 -0.01632 3.09702 Item Value Threshold Converged? Maximum Force 0.075642 0.000450 NO RMS Force 0.010955 0.000300 NO Maximum Displacement 0.152260 0.001800 NO RMS Displacement 0.031930 0.001200 NO Predicted change in Energy=-4.656056D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.114387 1.249845 -0.148670 2 1 0 1.033183 2.359146 -0.145161 3 6 0 0.937623 0.688874 -1.424260 4 1 0 0.711859 1.292997 -2.309969 5 6 0 1.001527 -0.733331 -1.456779 6 1 0 0.795748 -1.310479 -2.366166 7 6 0 1.269887 -1.337761 -0.233632 8 1 0 1.206306 -2.442395 -0.231270 9 6 0 2.390470 -0.768550 0.581029 10 1 0 2.395455 -1.193431 1.617194 11 1 0 3.350861 -1.079986 0.085870 12 6 0 2.313186 0.756097 0.616602 13 1 0 2.297272 1.132824 1.670646 14 1 0 3.226610 1.181100 0.119993 15 6 0 -0.638952 -0.567335 0.909598 16 1 0 -0.435732 -1.066261 1.868932 17 6 0 -0.569362 0.887829 0.861046 18 1 0 -0.381097 1.397066 1.825498 19 6 0 -1.916688 -0.952542 0.261302 20 6 0 -1.836974 1.322314 0.184015 21 8 0 -2.457910 -2.011186 -0.016434 22 8 0 -2.295052 2.409413 -0.130347 23 8 0 -2.625883 0.206827 -0.116402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.112275 0.000000 3 C 1.404658 2.105952 0.000000 4 H 2.198887 2.434403 1.095635 0.000000 5 C 2.378418 3.359279 1.424011 2.217622 0.000000 6 H 3.402070 4.295973 2.214662 2.605433 1.096554 7 C 2.593665 3.705533 2.373867 3.397567 1.390483 8 H 3.694308 4.805433 3.361587 4.303328 2.112986 9 C 2.496951 3.485980 2.873331 3.927541 2.466387 10 H 3.275517 4.193147 3.862485 4.943626 3.406470 11 H 3.238045 4.153629 3.351578 4.281988 2.831838 12 C 1.505506 2.188254 2.462074 3.378954 2.870149 13 H 2.173205 2.529613 3.409425 4.287713 3.865524 14 H 2.130350 2.503841 2.804722 3.498744 3.332004 15 C 2.737932 3.531691 3.083917 3.956152 2.884175 16 H 3.440630 4.236472 3.976395 4.934196 3.638257 17 C 1.996395 2.396952 2.744669 3.443984 3.235454 18 H 2.481025 2.609460 3.577916 4.278723 4.150130 19 C 3.769084 4.453563 3.698980 4.308497 3.393498 20 C 2.970936 3.069394 3.268972 3.566142 3.869750 21 O 4.838709 5.595006 4.560914 5.121071 3.959193 22 O 3.601279 3.328648 3.883897 3.877971 4.743806 23 O 3.883110 4.245240 3.826413 4.139085 3.979775 6 7 8 9 10 6 H 0.000000 7 C 2.184778 0.000000 8 H 2.451036 1.106466 0.000000 9 C 3.394523 1.497791 2.205410 0.000000 10 H 4.294173 2.171012 2.528004 1.119905 0.000000 11 H 3.548832 2.121080 2.560440 1.124511 1.808486 12 C 3.933225 2.489098 3.489187 1.527019 2.192855 13 H 4.951783 3.284141 4.194006 2.193439 2.328940 14 H 4.277621 3.209123 4.163500 2.170902 2.927598 15 C 3.652569 2.354612 2.867474 3.053825 3.178100 16 H 4.417267 2.720960 3.000147 3.120056 2.845201 17 C 4.136542 3.087783 3.928937 3.403323 3.700479 18 H 5.126970 3.800664 4.635904 3.730976 3.803066 19 C 3.793286 3.247709 3.495051 4.322926 4.526704 20 C 4.512898 4.111327 4.858708 4.732928 5.128004 21 O 4.074129 3.794357 3.695750 5.040624 5.185809 22 O 5.328183 5.173082 5.984124 5.706104 6.167272 23 O 4.367061 4.192436 4.660177 5.157671 5.493625 11 12 13 14 15 11 H 0.000000 12 C 2.174776 0.000000 13 H 2.918577 1.119457 0.000000 14 H 2.264755 1.123206 1.808458 0.000000 15 C 4.106086 3.248452 3.477233 4.315446 0.000000 16 H 4.185425 3.527871 3.513490 4.639199 1.100250 17 C 4.454362 2.895892 2.988824 3.878733 1.457636 18 H 4.805164 3.021826 2.695824 3.996366 2.182713 19 C 5.272009 4.575753 4.908407 5.570090 1.483671 20 C 5.717893 4.210885 4.397495 5.065957 2.352126 21 O 5.883826 5.551751 5.944980 6.520971 2.500169 22 O 6.640707 4.952499 5.095361 5.662171 3.561626 23 O 6.117047 5.023285 5.318690 5.937740 2.366410 16 17 18 19 20 16 H 0.000000 17 C 2.202762 0.000000 18 H 2.464316 1.106768 0.000000 19 C 2.188752 2.358377 3.213317 0.000000 20 C 3.241560 1.501328 2.195365 2.277564 0.000000 21 O 2.921761 3.569435 4.395685 1.220977 3.396757 22 O 4.419785 2.505212 2.917773 3.405774 1.220838 23 O 3.218550 2.376645 3.197922 1.410587 1.398906 21 22 23 21 O 0.000000 22 O 4.425064 0.000000 23 O 2.226610 2.227336 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 1.220588 -1.279290 0.140090 2 1 0 1.035812 -2.376074 0.148956 3 6 0 1.126452 -0.694768 1.413878 4 1 0 0.865503 -1.268460 2.310091 5 6 0 1.323973 0.715369 1.431414 6 1 0 1.194068 1.316005 2.339594 7 6 0 1.619605 1.282868 0.196914 8 1 0 1.659699 2.388548 0.185431 9 6 0 2.662971 0.605003 -0.636911 10 1 0 2.683934 1.019849 -1.676936 11 1 0 3.659415 0.828618 -0.166145 12 6 0 2.442470 -0.905888 -0.656228 13 1 0 2.367162 -1.287264 -1.706021 14 1 0 3.323242 -1.411026 -0.175951 15 6 0 -0.378722 0.686487 -0.896344 16 1 0 -0.151751 1.157019 -1.864659 17 6 0 -0.444597 -0.768386 -0.835476 18 1 0 -0.327028 -1.300178 -1.798965 19 6 0 -1.599557 1.194677 -0.223599 20 6 0 -1.731447 -1.076987 -0.126415 21 8 0 -2.032756 2.301461 0.055956 22 8 0 -2.281967 -2.113950 0.208369 23 8 0 -2.405337 0.109796 0.180761 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2896213 0.7218228 0.5702169 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 457.9600980408 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: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\extended\opt ts endo am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.001074 0.001394 -0.001380 Ang= 0.26 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) = -0.153366965895E-01 A.U. after 15 cycles NFock= 14 Conv=0.31D-08 -V/T= 0.9997 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 -0.017999859 0.041412054 0.024745569 2 1 -0.001164669 0.001250850 0.005461413 3 6 -0.004264980 -0.065718065 -0.020157171 4 1 -0.003475005 -0.001164744 0.000482217 5 6 -0.011289657 0.064119190 -0.016552042 6 1 -0.003863979 0.001006824 0.000506829 7 6 -0.004616428 -0.020017837 0.019032984 8 1 -0.007826149 0.000754672 0.010259436 9 6 -0.013892689 0.006595264 0.005979020 10 1 -0.001385728 0.000379142 -0.000334656 11 1 0.000105239 -0.001421026 0.000733400 12 6 -0.011973634 -0.008927740 0.005935833 13 1 -0.001323007 -0.000762152 -0.000208861 14 1 -0.000162294 0.001470295 0.000617588 15 6 0.016489046 0.000934081 0.000862321 16 1 0.009803695 -0.005305105 -0.007694350 17 6 0.028908114 -0.019844409 -0.006840585 18 1 0.008770395 0.004975427 -0.007363198 19 6 0.009993362 -0.004634407 -0.008413861 20 6 0.009887020 0.004369510 -0.008672099 21 8 -0.001096481 -0.000045883 0.001484991 22 8 -0.000452495 0.000144497 0.001089495 23 8 0.000830185 0.000429564 -0.000954273 ------------------------------------------------------------------- Cartesian Forces: Max 0.065718065 RMS 0.015104227 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.045379229 RMS 0.007672014 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 --- -0.07972 -0.00765 0.00201 0.00248 0.00679 Eigenvalues --- 0.00891 0.01109 0.01419 0.01664 0.02027 Eigenvalues --- 0.02473 0.02672 0.03049 0.03158 0.03282 Eigenvalues --- 0.03506 0.03660 0.03675 0.03778 0.03950 Eigenvalues --- 0.04093 0.04237 0.04363 0.04885 0.05094 Eigenvalues --- 0.05934 0.06117 0.06676 0.06967 0.07078 Eigenvalues --- 0.08759 0.09185 0.09784 0.09880 0.10231 Eigenvalues --- 0.13750 0.15816 0.16331 0.17789 0.19341 Eigenvalues --- 0.22205 0.26533 0.29205 0.29995 0.31563 Eigenvalues --- 0.32295 0.32373 0.32501 0.33557 0.33586 Eigenvalues --- 0.33993 0.34559 0.36276 0.36393 0.36628 Eigenvalues --- 0.38119 0.41417 0.41721 0.57170 0.60832 Eigenvalues --- 0.74968 1.18740 1.19568 Eigenvectors required to have negative eigenvalues: R4 R11 R6 D3 D33 1 -0.65472 -0.48724 -0.22400 0.12269 -0.11371 D69 R18 D67 D82 D63 1 -0.11312 0.11000 0.10256 0.10214 -0.09183 RFO step: Lambda0=2.342178817D-02 Lambda=-5.10482986D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.399 Iteration 1 RMS(Cart)= 0.04818101 RMS(Int)= 0.00134930 Iteration 2 RMS(Cart)= 0.00143580 RMS(Int)= 0.00078716 Iteration 3 RMS(Cart)= 0.00000140 RMS(Int)= 0.00078716 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00078716 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.10190 0.00135 0.00000 -0.01083 -0.01083 2.09107 R2 2.65442 0.02876 0.00000 -0.00557 -0.00472 2.64970 R3 2.84499 -0.00512 0.00000 -0.01736 -0.01645 2.82854 R4 3.77264 -0.04478 0.00000 0.16408 0.16445 3.93709 R5 2.07045 -0.00032 0.00000 0.00036 0.00036 2.07081 R6 2.69099 -0.03874 0.00000 0.01254 0.01321 2.70420 R7 2.07219 -0.00023 0.00000 0.00027 0.00027 2.07246 R8 2.62763 0.02971 0.00000 0.01111 0.01084 2.63847 R9 2.09092 -0.00028 0.00000 -0.00201 -0.00201 2.08891 R10 2.83042 -0.00520 0.00000 -0.00548 -0.00629 2.82413 R11 4.44957 -0.04538 0.00000 -0.17354 -0.17432 4.27525 R12 2.11631 -0.00046 0.00000 0.00070 0.00070 2.11702 R13 2.12502 0.00016 0.00000 0.00053 0.00053 2.12555 R14 2.88565 0.00036 0.00000 -0.00022 -0.00007 2.88558 R15 2.11547 -0.00043 0.00000 0.00107 0.00107 2.11654 R16 2.12255 0.00015 0.00000 0.00152 0.00152 2.12407 R17 2.07917 -0.00249 0.00000 -0.00231 -0.00231 2.07686 R18 2.75453 -0.00482 0.00000 -0.03714 -0.03766 2.71687 R19 2.80373 -0.00391 0.00000 0.00651 0.00626 2.80999 R20 2.09149 -0.00264 0.00000 -0.01168 -0.01168 2.07980 R21 2.83710 -0.00347 0.00000 -0.01187 -0.01146 2.82564 R22 2.30731 0.00019 0.00000 -0.00084 -0.00084 2.30648 R23 2.66562 0.00068 0.00000 -0.00196 -0.00240 2.66323 R24 2.30705 0.00002 0.00000 -0.00083 -0.00083 2.30622 R25 2.64355 0.00044 0.00000 0.00779 0.00777 2.65132 A1 1.97357 0.00405 0.00000 0.04002 0.03785 2.01143 A2 1.96450 0.00108 0.00000 0.03377 0.03089 1.99539 A3 1.68875 0.00388 0.00000 -0.00586 -0.00461 1.68414 A4 2.01622 0.00374 0.00000 0.03126 0.02713 2.04335 A5 1.85537 -0.00324 0.00000 -0.04600 -0.04612 1.80924 A6 1.93373 -0.01084 0.00000 -0.07266 -0.07213 1.86159 A7 2.14105 -0.00045 0.00000 0.00103 0.00029 2.14134 A8 1.99758 0.00257 0.00000 0.00735 0.00831 2.00590 A9 2.14299 -0.00219 0.00000 -0.00990 -0.01050 2.13249 A10 2.13670 -0.00306 0.00000 -0.00832 -0.00841 2.12829 A11 2.00723 0.00389 0.00000 0.00904 0.00894 2.01617 A12 2.13760 -0.00091 0.00000 -0.00192 -0.00193 2.13568 A13 2.00949 0.00432 0.00000 0.01541 0.01587 2.02536 A14 2.04614 0.00194 0.00000 0.00558 0.00429 2.05044 A15 1.69956 -0.00225 0.00000 0.01162 0.01205 1.71161 A16 2.00560 0.00190 0.00000 0.00609 0.00574 2.01134 A17 1.85359 -0.00162 0.00000 -0.03452 -0.03483 1.81875 A18 1.79065 -0.00803 0.00000 -0.01652 -0.01620 1.77445 A19 1.94162 -0.00152 0.00000 -0.01030 -0.00992 1.93171 A20 1.86943 -0.00002 0.00000 0.00177 0.00157 1.87100 A21 1.93291 0.00128 0.00000 0.01524 0.01491 1.94782 A22 1.87395 0.00018 0.00000 -0.00042 -0.00048 1.87347 A23 1.93636 0.00095 0.00000 -0.00170 -0.00150 1.93485 A24 1.90711 -0.00095 0.00000 -0.00499 -0.00502 1.90209 A25 1.93468 0.00042 0.00000 0.00828 0.00980 1.94448 A26 1.93577 -0.00049 0.00000 -0.00079 -0.00156 1.93421 A27 1.87414 -0.00052 0.00000 -0.00294 -0.00311 1.87103 A28 1.93763 0.00072 0.00000 -0.00626 -0.00648 1.93114 A29 1.90322 -0.00030 0.00000 0.00305 0.00238 1.90560 A30 1.87604 0.00013 0.00000 -0.00144 -0.00121 1.87483 A31 1.69636 -0.00225 0.00000 -0.03991 -0.03993 1.65643 A32 1.84603 0.00061 0.00000 0.04284 0.04228 1.88831 A33 1.98346 -0.00782 0.00000 -0.05113 -0.05131 1.93216 A34 2.06340 0.00248 0.00000 0.02217 0.02223 2.08564 A35 2.00680 0.00319 0.00000 0.01941 0.01739 2.02419 A36 1.86059 0.00219 0.00000 0.00058 0.00157 1.86215 A37 1.81125 0.00702 0.00000 -0.00962 -0.00956 1.80169 A38 1.78630 -0.00393 0.00000 -0.05433 -0.05356 1.73274 A39 2.01700 -0.00988 0.00000 -0.03984 -0.03941 1.97759 A40 2.02464 0.00186 0.00000 0.04396 0.04250 2.06715 A41 1.83757 0.00048 0.00000 0.01375 0.01270 1.85027 A42 1.98606 0.00415 0.00000 0.03984 0.03675 2.02281 A43 2.35498 0.00114 0.00000 -0.00077 -0.00060 2.35438 A44 1.91409 -0.00169 0.00000 -0.00441 -0.00475 1.90934 A45 2.01403 0.00054 0.00000 0.00518 0.00534 2.01937 A46 2.33315 0.00023 0.00000 0.00913 0.00881 2.34195 A47 1.92009 -0.00073 0.00000 -0.00755 -0.00693 1.91316 A48 2.02990 0.00049 0.00000 -0.00151 -0.00183 2.02807 A49 1.89057 -0.00033 0.00000 -0.00277 -0.00305 1.88752 D1 -0.03172 0.00037 0.00000 0.03572 0.03618 0.00446 D2 -3.11473 0.00171 0.00000 0.06443 0.06507 -3.04966 D3 -2.33066 -0.00910 0.00000 -0.08656 -0.08763 -2.41828 D4 0.86952 -0.00775 0.00000 -0.05785 -0.05873 0.81079 D5 1.79993 0.00489 0.00000 0.02168 0.02110 1.82103 D6 -1.28308 0.00624 0.00000 0.05040 0.04999 -1.23309 D7 -3.13685 -0.00217 0.00000 -0.06994 -0.07045 3.07589 D8 0.98553 -0.00304 0.00000 -0.06723 -0.06799 0.91754 D9 -1.05956 -0.00262 0.00000 -0.06332 -0.06386 -1.12342 D10 -0.83366 0.00864 0.00000 0.05466 0.05553 -0.77812 D11 -2.99446 0.00777 0.00000 0.05737 0.05799 -2.93647 D12 1.24364 0.00819 0.00000 0.06127 0.06212 1.30576 D13 1.27707 -0.00143 0.00000 -0.04055 -0.04004 1.23703 D14 -0.88374 -0.00230 0.00000 -0.03784 -0.03759 -0.92132 D15 -2.92882 -0.00188 0.00000 -0.03393 -0.03346 -2.96228 D16 3.11063 0.00000 0.00000 0.00788 0.00766 3.11829 D17 -1.05984 0.00324 0.00000 0.02990 0.02919 -1.03066 D18 1.10839 -0.00023 0.00000 0.01689 0.01684 1.12523 D19 1.07763 -0.00496 0.00000 -0.02022 -0.01878 1.05885 D20 -3.09284 -0.00172 0.00000 0.00180 0.00274 -3.09010 D21 -0.92461 -0.00520 0.00000 -0.01121 -0.00960 -0.93421 D22 -1.12577 -0.00046 0.00000 0.01890 0.01740 -1.10837 D23 0.98694 0.00279 0.00000 0.04092 0.03892 1.02586 D24 -3.12801 -0.00069 0.00000 0.02791 0.02658 -3.10143 D25 3.04728 -0.00085 0.00000 -0.00363 -0.00403 3.04326 D26 -0.03394 0.00063 0.00000 0.01848 0.01762 -0.01632 D27 -0.03565 0.00043 0.00000 0.02470 0.02431 -0.01135 D28 -3.11688 0.00191 0.00000 0.04681 0.04595 -3.07093 D29 3.02525 -0.00399 0.00000 -0.00546 -0.00526 3.01999 D30 -0.81639 0.00780 0.00000 0.03354 0.03349 -0.78290 D31 1.07378 -0.00229 0.00000 0.02279 0.02299 1.09678 D32 -0.05594 -0.00243 0.00000 0.01691 0.01673 -0.03921 D33 2.38560 0.00936 0.00000 0.05591 0.05548 2.44109 D34 -2.00741 -0.00073 0.00000 0.04516 0.04499 -1.96242 D35 2.95177 -0.00735 0.00000 -0.02834 -0.02824 2.92353 D36 -1.28844 -0.00798 0.00000 -0.03340 -0.03326 -1.32170 D37 0.78969 -0.00841 0.00000 -0.02977 -0.02989 0.75980 D38 -0.88834 0.00536 0.00000 0.01423 0.01419 -0.87415 D39 1.15463 0.00474 0.00000 0.00918 0.00917 1.16381 D40 -3.05042 0.00430 0.00000 0.01280 0.01255 -3.03788 D41 1.11484 -0.00063 0.00000 -0.03436 -0.03443 1.08041 D42 -3.12537 -0.00126 0.00000 -0.03942 -0.03944 3.11838 D43 -1.04724 -0.00169 0.00000 -0.03579 -0.03607 -1.08331 D44 3.11972 0.00117 0.00000 -0.01750 -0.01610 3.10362 D45 -1.03294 0.00314 0.00000 0.00415 0.00464 -1.02830 D46 1.00213 0.00201 0.00000 0.00453 0.00428 1.00641 D47 1.04411 -0.00212 0.00000 -0.02828 -0.02721 1.01690 D48 -3.10855 -0.00015 0.00000 -0.00662 -0.00647 -3.11502 D49 -1.07348 -0.00128 0.00000 -0.00624 -0.00683 -1.08031 D50 -1.06701 0.00023 0.00000 -0.01232 -0.01216 -1.07917 D51 1.06352 0.00221 0.00000 0.00933 0.00857 1.07210 D52 3.09859 0.00107 0.00000 0.00972 0.00821 3.10680 D53 0.02420 -0.00063 0.00000 -0.01799 -0.01734 0.00687 D54 2.18395 -0.00045 0.00000 -0.01755 -0.01699 2.16696 D55 -2.03548 -0.00005 0.00000 -0.02117 -0.02087 -2.05635 D56 -2.14090 -0.00028 0.00000 -0.01445 -0.01419 -2.15508 D57 0.01885 -0.00010 0.00000 -0.01401 -0.01384 0.00501 D58 2.08261 0.00030 0.00000 -0.01764 -0.01773 2.06488 D59 2.07944 -0.00047 0.00000 -0.00981 -0.00960 2.06984 D60 -2.04400 -0.00030 0.00000 -0.00937 -0.00926 -2.05326 D61 0.01976 0.00010 0.00000 -0.01300 -0.01314 0.00662 D62 -0.00156 0.00069 0.00000 0.00067 0.00016 -0.00140 D63 -1.94554 0.00021 0.00000 0.05196 0.05216 -1.89337 D64 2.12504 -0.00696 0.00000 -0.04274 -0.04319 2.08185 D65 1.87316 -0.00052 0.00000 -0.01008 -0.01021 1.86295 D66 -0.07082 -0.00099 0.00000 0.04121 0.04180 -0.02902 D67 -2.28342 -0.00816 0.00000 -0.05349 -0.05356 -2.33698 D68 -2.11813 0.00834 0.00000 0.03750 0.03719 -2.08094 D69 2.22108 0.00786 0.00000 0.08878 0.08920 2.31028 D70 0.00847 0.00069 0.00000 -0.00591 -0.00616 0.00232 D71 1.05826 0.00016 0.00000 -0.02411 -0.02396 1.03430 D72 -2.06810 0.00095 0.00000 -0.02388 -0.02345 -2.09155 D73 -0.87523 0.00617 0.00000 0.04834 0.04882 -0.82641 D74 2.28159 0.00696 0.00000 0.04857 0.04933 2.33092 D75 3.08480 -0.00197 0.00000 0.00061 0.00031 3.08511 D76 -0.04156 -0.00118 0.00000 0.00084 0.00082 -0.04074 D77 -1.13858 0.00363 0.00000 -0.00572 -0.00551 -1.14409 D78 2.01457 0.00389 0.00000 -0.01402 -0.01383 2.00073 D79 -3.12570 -0.00020 0.00000 0.01750 0.01791 -3.10779 D80 0.02745 0.00005 0.00000 0.00920 0.00958 0.03703 D81 0.92149 -0.00586 0.00000 -0.07767 -0.07852 0.84297 D82 -2.20855 -0.00560 0.00000 -0.08597 -0.08684 -2.29539 D83 0.05932 0.00117 0.00000 0.00478 0.00499 0.06431 D84 -3.07033 0.00178 0.00000 0.00500 0.00542 -3.06491 D85 -0.05390 -0.00077 0.00000 -0.00869 -0.00902 -0.06292 D86 3.09702 -0.00056 0.00000 -0.01547 -0.01576 3.08126 Item Value Threshold Converged? Maximum Force 0.045379 0.000450 NO RMS Force 0.007672 0.000300 NO Maximum Displacement 0.204157 0.001800 NO RMS Displacement 0.048527 0.001200 NO Predicted change in Energy=-1.283422D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.166817 1.300504 -0.186990 2 1 0 1.064496 2.401861 -0.155589 3 6 0 0.931974 0.713517 -1.438527 4 1 0 0.669707 1.298950 -2.326965 5 6 0 0.949662 -0.717352 -1.446510 6 1 0 0.690772 -1.295832 -2.341541 7 6 0 1.217214 -1.322444 -0.216993 8 1 0 1.115680 -2.422717 -0.185229 9 6 0 2.337405 -0.762022 0.598191 10 1 0 2.311175 -1.171155 1.640756 11 1 0 3.297865 -1.108292 0.126208 12 6 0 2.313195 0.764701 0.612475 13 1 0 2.279584 1.149316 1.663853 14 1 0 3.257059 1.153464 0.141968 15 6 0 -0.592323 -0.565090 0.910076 16 1 0 -0.353115 -1.098076 1.840971 17 6 0 -0.564416 0.872206 0.890053 18 1 0 -0.328813 1.404912 1.823864 19 6 0 -1.847356 -0.977495 0.227483 20 6 0 -1.816078 1.299375 0.192429 21 8 0 -2.349874 -2.046632 -0.079312 22 8 0 -2.286072 2.379719 -0.125895 23 8 0 -2.577833 0.169660 -0.142141 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.106546 0.000000 3 C 1.402159 2.124618 0.000000 4 H 2.196955 2.467214 1.095827 0.000000 5 C 2.388574 3.377744 1.431000 2.217893 0.000000 6 H 3.407296 4.311728 2.216100 2.594908 1.096697 7 C 2.623603 3.727941 2.391369 3.409318 1.396221 8 H 3.723572 4.824941 3.382375 4.317027 2.127595 9 C 2.498159 3.492655 2.881088 3.947829 2.471564 10 H 3.280138 4.188975 3.864734 4.953650 3.404536 11 H 3.231371 4.169955 3.371176 4.326672 2.853127 12 C 1.496801 2.197605 2.473258 3.409807 2.880126 13 H 2.164885 2.521047 3.410386 4.305894 3.863612 14 H 2.121072 2.540546 2.845618 3.579272 3.368575 15 C 2.789009 3.561389 3.078028 3.942816 2.820355 16 H 3.489413 4.271467 3.960862 4.915647 3.556643 17 C 2.083418 2.467097 2.772481 3.471941 3.206034 18 H 2.508256 2.617910 3.565222 4.270556 4.102907 19 C 3.800829 4.477239 3.655104 4.247706 3.270052 20 C 3.006929 3.103916 3.248852 3.539275 3.795079 21 O 4.856134 5.608283 4.498491 5.036143 3.810926 22 O 3.618132 3.350772 3.854226 3.840495 4.669673 23 O 3.911934 4.271939 3.780892 4.073729 3.864116 6 7 8 9 10 6 H 0.000000 7 C 2.188962 0.000000 8 H 2.469838 1.105404 0.000000 9 C 3.411507 1.494465 2.205508 0.000000 10 H 4.301155 2.161219 2.515916 1.120277 0.000000 11 H 3.594704 2.119613 2.566445 1.124791 1.808691 12 C 3.950224 2.499073 3.497142 1.526981 2.192009 13 H 4.954418 3.282653 4.187266 2.189108 2.320802 14 H 4.330439 3.227993 4.181104 2.173243 2.923169 15 C 3.571181 2.262365 2.750953 2.952857 3.054751 16 H 4.315346 2.598363 2.831522 2.982672 2.672801 17 C 4.088898 3.035828 3.851684 3.343120 3.606647 18 H 5.067956 3.740825 4.557823 3.647821 3.693127 19 C 3.625372 3.115789 3.322436 4.206671 4.396387 20 C 4.409127 4.030189 4.753082 4.654613 5.023483 21 O 3.863536 3.642462 3.487510 4.907120 5.044846 22 O 5.223061 5.097777 5.885476 5.636610 6.071609 23 O 4.203428 4.078524 4.512683 5.057241 5.373909 11 12 13 14 15 11 H 0.000000 12 C 2.171205 0.000000 13 H 2.915141 1.120024 0.000000 14 H 2.262179 1.124007 1.808759 0.000000 15 C 4.005382 3.209198 3.428588 4.284993 0.000000 16 H 4.033630 3.476830 3.466012 4.581418 1.099026 17 C 4.407159 2.892967 2.960387 3.904153 1.437707 18 H 4.727687 2.976162 2.625769 3.968687 2.187546 19 C 5.147880 4.526991 4.859847 5.532029 1.486983 20 C 5.652757 4.184879 4.354544 5.075486 2.342824 21 O 5.728847 5.488751 5.889363 6.459666 2.502567 22 O 6.588637 4.930186 5.055917 5.683463 3.551609 23 O 6.019054 4.984544 5.274072 5.924066 2.364163 16 17 18 19 20 16 H 0.000000 17 C 2.197932 0.000000 18 H 2.503164 1.100585 0.000000 19 C 2.202417 2.346556 3.245037 0.000000 20 C 3.256643 1.495262 2.210130 2.277354 0.000000 21 O 2.928190 3.556283 4.429439 1.220534 3.399198 22 O 4.438462 2.503766 2.929620 3.404149 1.220397 23 O 3.238712 2.369144 3.232509 1.409320 1.403020 21 22 23 21 O 0.000000 22 O 4.427056 0.000000 23 O 2.228870 2.229294 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 1.270190 -1.319543 0.193236 2 1 0 1.079261 -2.409394 0.178577 3 6 0 1.097712 -0.698883 1.438660 4 1 0 0.799429 -1.249363 2.338014 5 6 0 1.230522 0.725886 1.426093 6 1 0 1.029298 1.335246 2.315437 7 6 0 1.531737 1.290980 0.185379 8 1 0 1.518671 2.395333 0.139012 9 6 0 2.593784 0.631276 -0.633323 10 1 0 2.588573 1.027237 -1.681278 11 1 0 3.584342 0.905294 -0.176306 12 6 0 2.446691 -0.888584 -0.625624 13 1 0 2.370178 -1.283244 -1.671016 14 1 0 3.361570 -1.345827 -0.159448 15 6 0 -0.345680 0.666928 -0.911964 16 1 0 -0.075086 1.166427 -1.852782 17 6 0 -0.433242 -0.767547 -0.871776 18 1 0 -0.251990 -1.329926 -1.800305 19 6 0 -1.555552 1.188203 -0.222327 20 6 0 -1.707110 -1.083110 -0.155195 21 8 0 -1.966892 2.298360 0.074417 22 8 0 -2.258790 -2.117720 0.183331 23 8 0 -2.371638 0.108682 0.171145 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2803135 0.7447964 0.5840978 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 459.6575796054 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: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\extended\opt ts endo am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.000190 0.004547 -0.002858 Ang= 0.62 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) = -0.272456013766E-01 A.U. after 15 cycles NFock= 14 Conv=0.55D-08 -V/T= 0.9994 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 -0.012080940 0.028208284 0.011850018 2 1 -0.001338817 0.001552564 0.004598492 3 6 -0.004209721 -0.062659051 -0.009551323 4 1 -0.002930711 -0.001053489 0.000822594 5 6 -0.006499744 0.060551247 -0.009017079 6 1 -0.003351143 0.001230435 0.000851357 7 6 -0.007093983 -0.011885835 0.009443586 8 1 -0.006099273 0.001099529 0.007947892 9 6 -0.009728587 0.005883345 0.005431434 10 1 -0.000847923 0.000675637 -0.000004986 11 1 0.000112914 -0.001316714 0.000818646 12 6 -0.009588852 -0.007850068 0.005432840 13 1 -0.000985737 -0.000362127 -0.000101413 14 1 0.000188867 0.000957532 0.000788745 15 6 0.012819761 -0.006381729 0.002046475 16 1 0.008391650 -0.004569522 -0.006380068 17 6 0.021221923 -0.010024216 -0.005060517 18 1 0.007927752 0.005226931 -0.005919652 19 6 0.007514846 -0.003064303 -0.007775729 20 6 0.007510088 0.003592014 -0.007523912 21 8 -0.001087222 -0.000294406 0.001546451 22 8 -0.000725041 0.000387799 0.001147744 23 8 0.000879893 0.000096144 -0.001391593 ------------------------------------------------------------------- Cartesian Forces: Max 0.062659051 RMS 0.012620678 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.041199520 RMS 0.006271869 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 --- -0.07047 -0.00557 0.00201 0.00249 0.00680 Eigenvalues --- 0.00890 0.01112 0.01465 0.01698 0.02056 Eigenvalues --- 0.02468 0.02672 0.03046 0.03183 0.03275 Eigenvalues --- 0.03497 0.03667 0.03696 0.03767 0.03931 Eigenvalues --- 0.04050 0.04231 0.04342 0.04853 0.05049 Eigenvalues --- 0.05781 0.06127 0.06666 0.06965 0.07074 Eigenvalues --- 0.08679 0.09197 0.09723 0.09828 0.10179 Eigenvalues --- 0.13730 0.15742 0.16399 0.17731 0.19606 Eigenvalues --- 0.22491 0.26513 0.29199 0.29994 0.31547 Eigenvalues --- 0.32295 0.32373 0.32524 0.33556 0.33584 Eigenvalues --- 0.33988 0.34585 0.36272 0.36392 0.36643 Eigenvalues --- 0.38107 0.41409 0.41701 0.57166 0.60792 Eigenvalues --- 0.75029 1.18740 1.19566 Eigenvectors required to have negative eigenvalues: R4 R11 R6 D33 D3 1 -0.62033 -0.58446 -0.18357 -0.11014 0.10826 D67 R18 D69 D30 D4 1 0.10013 0.09844 -0.09771 -0.09471 0.08646 RFO step: Lambda0=2.025447025D-02 Lambda=-3.91316689D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.409 Iteration 1 RMS(Cart)= 0.04239488 RMS(Int)= 0.00167217 Iteration 2 RMS(Cart)= 0.00225778 RMS(Int)= 0.00071641 Iteration 3 RMS(Cart)= 0.00000197 RMS(Int)= 0.00071641 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00071641 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09107 0.00180 0.00000 -0.00822 -0.00822 2.08285 R2 2.64970 0.01788 0.00000 -0.01081 -0.01011 2.63958 R3 2.82854 -0.00278 0.00000 -0.01044 -0.00964 2.81890 R4 3.93709 -0.03438 0.00000 0.21508 0.21507 4.15216 R5 2.07081 -0.00053 0.00000 0.00281 0.00281 2.07362 R6 2.70420 -0.04120 0.00000 -0.04686 -0.04632 2.65788 R7 2.07246 -0.00055 0.00000 0.00232 0.00232 2.07477 R8 2.63847 0.01850 0.00000 0.00337 0.00316 2.64163 R9 2.08891 -0.00031 0.00000 -0.00208 -0.00208 2.08683 R10 2.82413 -0.00295 0.00000 -0.00090 -0.00152 2.82261 R11 4.27525 -0.03726 0.00000 -0.11662 -0.11704 4.15821 R12 2.11702 -0.00023 0.00000 0.00013 0.00013 2.11714 R13 2.12555 0.00016 0.00000 0.00066 0.00066 2.12621 R14 2.88558 -0.00159 0.00000 -0.00065 -0.00042 2.88516 R15 2.11654 -0.00019 0.00000 0.00057 0.00057 2.11711 R16 2.12407 0.00016 0.00000 0.00186 0.00186 2.12593 R17 2.07686 -0.00136 0.00000 -0.00287 -0.00287 2.07399 R18 2.71687 -0.00002 0.00000 -0.01762 -0.01804 2.69883 R19 2.80999 -0.00214 0.00000 0.00500 0.00487 2.81486 R20 2.07980 -0.00080 0.00000 -0.00918 -0.00918 2.07063 R21 2.82564 -0.00168 0.00000 -0.01088 -0.01054 2.81510 R22 2.30648 0.00032 0.00000 -0.00028 -0.00028 2.30620 R23 2.66323 0.00060 0.00000 -0.00367 -0.00411 2.65912 R24 2.30622 0.00032 0.00000 -0.00024 -0.00024 2.30597 R25 2.65132 0.00078 0.00000 0.00754 0.00739 2.65871 A1 2.01143 0.00391 0.00000 0.03549 0.03315 2.04458 A2 1.99539 0.00026 0.00000 0.02801 0.02495 2.02034 A3 1.68414 0.00256 0.00000 -0.01243 -0.01146 1.67268 A4 2.04335 0.00162 0.00000 0.02721 0.02318 2.06653 A5 1.80924 -0.00299 0.00000 -0.04696 -0.04694 1.76231 A6 1.86159 -0.00745 0.00000 -0.06819 -0.06743 1.79416 A7 2.14134 -0.00131 0.00000 -0.00961 -0.01013 2.13122 A8 2.00590 0.00393 0.00000 0.01804 0.01878 2.02468 A9 2.13249 -0.00270 0.00000 -0.00987 -0.01024 2.12226 A10 2.12829 -0.00323 0.00000 -0.00740 -0.00739 2.12090 A11 2.01617 0.00455 0.00000 0.01646 0.01633 2.03250 A12 2.13568 -0.00140 0.00000 -0.00999 -0.00991 2.12577 A13 2.02536 0.00410 0.00000 0.01522 0.01550 2.04086 A14 2.05044 0.00084 0.00000 0.00808 0.00671 2.05715 A15 1.71161 -0.00172 0.00000 0.00942 0.01024 1.72185 A16 2.01134 0.00084 0.00000 0.00610 0.00575 2.01709 A17 1.81875 -0.00240 0.00000 -0.04104 -0.04143 1.77733 A18 1.77445 -0.00484 0.00000 -0.01406 -0.01397 1.76048 A19 1.93171 -0.00058 0.00000 -0.00411 -0.00380 1.92790 A20 1.87100 0.00041 0.00000 -0.00004 -0.00008 1.87092 A21 1.94782 -0.00026 0.00000 0.00827 0.00782 1.95564 A22 1.87347 -0.00014 0.00000 -0.00055 -0.00062 1.87285 A23 1.93485 0.00148 0.00000 0.00124 0.00144 1.93629 A24 1.90209 -0.00097 0.00000 -0.00527 -0.00521 1.89688 A25 1.94448 -0.00039 0.00000 0.00586 0.00692 1.95140 A26 1.93421 -0.00022 0.00000 0.00073 0.00020 1.93442 A27 1.87103 0.00007 0.00000 -0.00340 -0.00351 1.86752 A28 1.93114 0.00138 0.00000 -0.00096 -0.00115 1.92999 A29 1.90560 -0.00077 0.00000 -0.00096 -0.00138 1.90422 A30 1.87483 -0.00011 0.00000 -0.00166 -0.00150 1.87332 A31 1.65643 -0.00147 0.00000 -0.03981 -0.03964 1.61680 A32 1.88831 -0.00091 0.00000 0.03185 0.03125 1.91955 A33 1.93216 -0.00555 0.00000 -0.04594 -0.04585 1.88631 A34 2.08564 0.00300 0.00000 0.02354 0.02342 2.10906 A35 2.02419 0.00196 0.00000 0.02034 0.01845 2.04265 A36 1.86215 0.00131 0.00000 0.00006 0.00074 1.86290 A37 1.80169 0.00460 0.00000 -0.01951 -0.01983 1.78186 A38 1.73274 -0.00327 0.00000 -0.05162 -0.05042 1.68232 A39 1.97759 -0.00707 0.00000 -0.02823 -0.02798 1.94960 A40 2.06715 0.00266 0.00000 0.03905 0.03724 2.10439 A41 1.85027 -0.00032 0.00000 0.00732 0.00644 1.85671 A42 2.02281 0.00265 0.00000 0.03806 0.03552 2.05833 A43 2.35438 0.00066 0.00000 -0.00194 -0.00187 2.35251 A44 1.90934 -0.00107 0.00000 -0.00296 -0.00309 1.90625 A45 2.01937 0.00041 0.00000 0.00490 0.00496 2.02434 A46 2.34195 0.00007 0.00000 0.00701 0.00673 2.34868 A47 1.91316 -0.00029 0.00000 -0.00359 -0.00304 1.91012 A48 2.02807 0.00021 0.00000 -0.00340 -0.00369 2.02438 A49 1.88752 0.00029 0.00000 -0.00153 -0.00183 1.88569 D1 0.00446 0.00045 0.00000 0.04692 0.04741 0.05187 D2 -3.04966 0.00161 0.00000 0.06555 0.06603 -2.98363 D3 -2.41828 -0.00725 0.00000 -0.08326 -0.08416 -2.50244 D4 0.81079 -0.00609 0.00000 -0.06463 -0.06555 0.74524 D5 1.82103 0.00324 0.00000 0.01982 0.01918 1.84021 D6 -1.23309 0.00440 0.00000 0.03845 0.03780 -1.19529 D7 3.07589 -0.00119 0.00000 -0.06446 -0.06487 3.01102 D8 0.91754 -0.00253 0.00000 -0.06796 -0.06851 0.84902 D9 -1.12342 -0.00232 0.00000 -0.06437 -0.06478 -1.18820 D10 -0.77812 0.00789 0.00000 0.06755 0.06823 -0.70990 D11 -2.93647 0.00656 0.00000 0.06406 0.06458 -2.87189 D12 1.30576 0.00677 0.00000 0.06764 0.06832 1.37407 D13 1.23703 -0.00022 0.00000 -0.02438 -0.02416 1.21287 D14 -0.92132 -0.00156 0.00000 -0.02787 -0.02781 -0.94913 D15 -2.96228 -0.00135 0.00000 -0.02429 -0.02407 -2.98635 D16 3.11829 -0.00083 0.00000 0.00089 0.00064 3.11894 D17 -1.03066 0.00237 0.00000 0.01682 0.01648 -1.01418 D18 1.12523 0.00008 0.00000 0.01628 0.01605 1.14128 D19 1.05885 -0.00506 0.00000 -0.02046 -0.01935 1.03950 D20 -3.09010 -0.00186 0.00000 -0.00453 -0.00352 -3.09362 D21 -0.93421 -0.00415 0.00000 -0.00507 -0.00395 -0.93816 D22 -1.10837 -0.00166 0.00000 0.00671 0.00553 -1.10284 D23 1.02586 0.00154 0.00000 0.02264 0.02137 1.04724 D24 -3.10143 -0.00076 0.00000 0.02210 0.02094 -3.08049 D25 3.04326 -0.00077 0.00000 0.00312 0.00284 3.04610 D26 -0.01632 0.00031 0.00000 0.01610 0.01529 -0.00103 D27 -0.01135 0.00031 0.00000 0.02164 0.02135 0.01001 D28 -3.07093 0.00139 0.00000 0.03462 0.03381 -3.03712 D29 3.01999 -0.00310 0.00000 -0.00620 -0.00579 3.01420 D30 -0.78290 0.00574 0.00000 0.03936 0.03959 -0.74330 D31 1.09678 -0.00068 0.00000 0.03102 0.03144 1.12822 D32 -0.03921 -0.00192 0.00000 0.00670 0.00657 -0.03264 D33 2.44109 0.00691 0.00000 0.05226 0.05195 2.49304 D34 -1.96242 0.00049 0.00000 0.04392 0.04380 -1.91862 D35 2.92353 -0.00609 0.00000 -0.03658 -0.03639 2.88714 D36 -1.32170 -0.00633 0.00000 -0.03947 -0.03921 -1.36091 D37 0.75980 -0.00740 0.00000 -0.04115 -0.04111 0.71869 D38 -0.87415 0.00388 0.00000 0.01200 0.01201 -0.86214 D39 1.16381 0.00365 0.00000 0.00911 0.00919 1.17300 D40 -3.03788 0.00257 0.00000 0.00743 0.00729 -3.03059 D41 1.08041 -0.00147 0.00000 -0.04223 -0.04249 1.03792 D42 3.11838 -0.00170 0.00000 -0.04512 -0.04532 3.07306 D43 -1.08331 -0.00278 0.00000 -0.04680 -0.04722 -1.13053 D44 3.10362 0.00151 0.00000 -0.00744 -0.00616 3.09746 D45 -1.02830 0.00385 0.00000 0.01070 0.01113 -1.01716 D46 1.00641 0.00181 0.00000 0.00390 0.00394 1.01036 D47 1.01690 -0.00153 0.00000 -0.01474 -0.01383 1.00307 D48 -3.11502 0.00081 0.00000 0.00339 0.00346 -3.11156 D49 -1.08031 -0.00123 0.00000 -0.00340 -0.00373 -1.08403 D50 -1.07917 0.00046 0.00000 0.00015 0.00018 -1.07899 D51 1.07210 0.00281 0.00000 0.01829 0.01748 1.08957 D52 3.10680 0.00077 0.00000 0.01149 0.01029 3.11709 D53 0.00687 -0.00046 0.00000 -0.01645 -0.01603 -0.00916 D54 2.16696 -0.00003 0.00000 -0.01201 -0.01164 2.15532 D55 -2.05635 0.00018 0.00000 -0.01520 -0.01500 -2.07135 D56 -2.15508 -0.00061 0.00000 -0.01802 -0.01784 -2.17293 D57 0.00501 -0.00018 0.00000 -0.01358 -0.01345 -0.00845 D58 2.06488 0.00003 0.00000 -0.01677 -0.01682 2.04806 D59 2.06984 -0.00072 0.00000 -0.01485 -0.01474 2.05509 D60 -2.05326 -0.00029 0.00000 -0.01041 -0.01035 -2.06361 D61 0.00662 -0.00008 0.00000 -0.01360 -0.01372 -0.00710 D62 -0.00140 0.00033 0.00000 -0.00185 -0.00214 -0.00355 D63 -1.89337 0.00019 0.00000 0.05682 0.05729 -1.83609 D64 2.08185 -0.00564 0.00000 -0.03949 -0.03976 2.04209 D65 1.86295 -0.00060 0.00000 -0.01787 -0.01805 1.84490 D66 -0.02902 -0.00075 0.00000 0.04080 0.04138 0.01236 D67 -2.33698 -0.00658 0.00000 -0.05551 -0.05567 -2.39266 D68 -2.08094 0.00663 0.00000 0.03541 0.03521 -2.04573 D69 2.31028 0.00648 0.00000 0.09408 0.09464 2.40491 D70 0.00232 0.00066 0.00000 -0.00223 -0.00241 -0.00010 D71 1.03430 0.00123 0.00000 -0.01736 -0.01734 1.01697 D72 -2.09155 0.00205 0.00000 -0.01760 -0.01736 -2.10892 D73 -0.82641 0.00544 0.00000 0.04942 0.04987 -0.77654 D74 2.33092 0.00625 0.00000 0.04918 0.04984 2.38076 D75 3.08511 -0.00206 0.00000 -0.00383 -0.00406 3.08105 D76 -0.04074 -0.00124 0.00000 -0.00406 -0.00408 -0.04483 D77 -1.14409 0.00210 0.00000 -0.01725 -0.01724 -1.16133 D78 2.00073 0.00199 0.00000 -0.02509 -0.02513 1.97560 D79 -3.10779 0.00025 0.00000 0.01557 0.01592 -3.09187 D80 0.03703 0.00014 0.00000 0.00772 0.00803 0.04506 D81 0.84297 -0.00545 0.00000 -0.07893 -0.07953 0.76344 D82 -2.29539 -0.00556 0.00000 -0.08678 -0.08742 -2.38281 D83 0.06431 0.00133 0.00000 0.00878 0.00894 0.07325 D84 -3.06491 0.00196 0.00000 0.00865 0.00897 -3.05594 D85 -0.06292 -0.00094 0.00000 -0.01027 -0.01058 -0.07350 D86 3.08126 -0.00103 0.00000 -0.01656 -0.01686 3.06440 Item Value Threshold Converged? Maximum Force 0.041200 0.000450 NO RMS Force 0.006272 0.000300 NO Maximum Displacement 0.170925 0.001800 NO RMS Displacement 0.042912 0.001200 NO Predicted change in Energy=-8.954769D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.230097 1.339712 -0.234035 2 1 0 1.108111 2.434043 -0.185099 3 6 0 0.937300 0.719614 -1.450924 4 1 0 0.645602 1.290788 -2.341300 5 6 0 0.908578 -0.686497 -1.435354 6 1 0 0.601867 -1.264123 -2.317234 7 6 0 1.176548 -1.301288 -0.208843 8 1 0 1.035141 -2.395235 -0.156216 9 6 0 2.295916 -0.755502 0.615871 10 1 0 2.238783 -1.149149 1.663223 11 1 0 3.255375 -1.135326 0.167417 12 6 0 2.322707 0.771000 0.607355 13 1 0 2.270546 1.171627 1.652299 14 1 0 3.295568 1.119692 0.162877 15 6 0 -0.565148 -0.566468 0.917405 16 1 0 -0.286104 -1.131319 1.816072 17 6 0 -0.574981 0.861641 0.923958 18 1 0 -0.292204 1.416791 1.825328 19 6 0 -1.796215 -1.000605 0.199920 20 6 0 -1.814199 1.276549 0.208870 21 8 0 -2.259425 -2.077767 -0.138461 22 8 0 -2.298800 2.349245 -0.112905 23 8 0 -2.548338 0.133657 -0.157590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102196 0.000000 3 C 1.396807 2.137933 0.000000 4 H 2.187371 2.483979 1.097313 0.000000 5 C 2.377408 3.367599 1.406491 2.190788 0.000000 6 H 3.393280 4.298688 2.190484 2.555398 1.097923 7 C 2.641663 3.736033 2.384124 3.398254 1.397893 8 H 3.740842 4.829916 3.374630 4.302685 2.138223 9 C 2.499647 3.496517 2.879834 3.956728 2.477295 10 H 3.288080 4.187360 3.857985 4.952547 3.403626 11 H 3.223155 4.180360 3.381317 4.357821 2.877113 12 C 1.491699 2.206567 2.481633 3.431825 2.880402 13 H 2.160797 2.514156 3.407617 4.313175 3.852426 14 H 2.114738 2.575572 2.885453 3.649999 3.393285 15 C 2.860462 3.608099 3.085505 3.941379 2.778803 16 H 3.550747 4.319760 3.949168 4.900859 3.492406 17 C 2.197227 2.556414 2.819083 3.512249 3.188108 18 H 2.562093 2.652829 3.568132 4.272721 4.061741 19 C 3.850191 4.514439 3.627195 4.203659 3.176270 20 C 3.076994 3.167791 3.261264 3.543189 3.737718 21 O 4.885188 5.630178 4.446004 4.963753 3.695105 22 O 3.672458 3.408731 3.862426 3.841299 4.609976 23 O 3.966987 4.319972 3.763739 4.038415 3.775659 6 7 8 9 10 6 H 0.000000 7 C 2.185624 0.000000 8 H 2.477325 1.104304 0.000000 9 C 3.425142 1.493659 2.207803 0.000000 10 H 4.305433 2.157804 2.512338 1.120343 0.000000 11 H 3.637469 2.119112 2.573236 1.125140 1.808614 12 C 3.956796 2.504842 3.502272 1.526761 2.192915 13 H 4.947177 3.282680 4.185625 2.188299 2.321019 14 H 4.369159 3.238759 4.191188 2.172754 2.918129 15 C 3.508780 2.200432 2.656685 2.883113 2.959356 16 H 4.229698 2.503702 2.689441 2.872028 2.529572 17 C 4.050823 3.004888 3.790318 3.309398 3.536532 18 H 5.014727 3.699059 4.496655 3.588873 3.607800 19 C 3.486589 3.015762 3.176225 4.120513 4.294710 20 C 4.321295 3.970427 4.661977 4.603034 4.942248 21 O 3.687284 3.523320 3.309874 4.802971 4.933788 22 O 5.131215 5.041194 5.798891 5.593030 5.998588 23 O 4.067143 3.992051 4.385958 4.985543 5.279913 11 12 13 14 15 11 H 0.000000 12 C 2.167371 0.000000 13 H 2.914927 1.120327 0.000000 14 H 2.255381 1.124991 1.808797 0.000000 15 C 3.934778 3.197602 3.406201 4.279903 0.000000 16 H 3.906425 3.447565 3.444828 4.541858 1.097508 17 C 4.385414 2.916341 2.953573 3.953097 1.428158 18 H 4.674108 2.956055 2.580258 3.965365 2.198212 19 C 5.053491 4.502233 4.833896 5.515731 1.489559 20 C 5.614218 4.186688 4.333548 5.112380 2.336420 21 O 5.603104 5.446801 5.855427 6.416579 2.503888 22 O 6.562749 4.936391 5.038021 5.734528 3.545204 23 O 5.949709 4.971763 5.251164 5.935166 2.361956 16 17 18 19 20 16 H 0.000000 17 C 2.202546 0.000000 18 H 2.548134 1.095729 0.000000 19 C 2.215732 2.341710 3.278384 0.000000 20 C 3.273530 1.489685 2.224651 2.277243 0.000000 21 O 2.934273 3.550522 4.465239 1.220386 3.401514 22 O 4.459397 2.501920 2.941538 3.401757 1.220268 23 O 3.257792 2.365131 3.266272 1.407144 1.406931 21 22 23 21 O 0.000000 22 O 4.427261 0.000000 23 O 2.230300 2.230044 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 1.339769 -1.345384 0.252859 2 1 0 1.146110 -2.430098 0.225898 3 6 0 1.093805 -0.683863 1.458247 4 1 0 0.769379 -1.217244 2.360660 5 6 0 1.157217 0.720534 1.415066 6 1 0 0.893055 1.334079 2.286396 7 6 0 1.459288 1.292449 0.175804 8 1 0 1.389634 2.392086 0.102095 9 6 0 2.536701 0.658464 -0.641671 10 1 0 2.500698 1.034568 -1.696383 11 1 0 3.521029 0.983171 -0.203946 12 6 0 2.463439 -0.866052 -0.603163 13 1 0 2.380359 -1.282640 -1.639833 14 1 0 3.413381 -1.269110 -0.155101 15 6 0 -0.331950 0.651718 -0.930013 16 1 0 -0.020603 1.179460 -1.840548 17 6 0 -0.435377 -0.772526 -0.908389 18 1 0 -0.193713 -1.362457 -1.799570 19 6 0 -1.528628 1.179559 -0.217178 20 6 0 -1.695838 -1.091251 -0.181194 21 8 0 -1.918701 2.291167 0.101432 22 8 0 -2.248216 -2.123382 0.163249 23 8 0 -2.351821 0.104253 0.165085 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2749293 0.7576659 0.5928422 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 460.7099642945 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: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\extended\opt ts endo am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.000176 0.002656 -0.003648 Ang= 0.52 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) = -0.351703514256E-01 A.U. after 15 cycles NFock= 14 Conv=0.69D-08 -V/T= 0.9993 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 -0.006792420 0.019945972 0.004999538 2 1 -0.001310208 0.001693427 0.003969148 3 6 -0.004174843 -0.027031552 -0.003131552 4 1 -0.002806644 0.000041421 0.000756800 5 6 -0.002768004 0.025810820 -0.005046784 6 1 -0.003303304 0.000320730 0.000794902 7 6 -0.004141144 -0.009950634 0.003880255 8 1 -0.004265381 0.000886463 0.005902099 9 6 -0.007461730 0.004813491 0.003692406 10 1 -0.000592990 0.000898552 0.000145125 11 1 0.000049420 -0.001343475 0.000920889 12 6 -0.008856036 -0.006107811 0.004302464 13 1 -0.000837826 -0.000239030 -0.000051959 14 1 0.000230979 0.000814383 0.000937343 15 6 0.007412195 -0.001165508 0.003971431 16 1 0.007125332 -0.003688066 -0.005008002 17 6 0.013468795 -0.012765230 -0.002796392 18 1 0.007715344 0.005237727 -0.005937294 19 6 0.005657729 -0.001863996 -0.006654779 20 6 0.006571599 0.003521099 -0.006711600 21 8 -0.001030185 -0.000500908 0.001607215 22 8 -0.000907988 0.000489070 0.001338910 23 8 0.001017308 0.000183054 -0.001880161 ------------------------------------------------------------------- Cartesian Forces: Max 0.027031552 RMS 0.006823134 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025935781 RMS 0.004040347 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 --- -0.07800 0.00197 0.00230 0.00505 0.00697 Eigenvalues --- 0.00889 0.01118 0.01472 0.01695 0.02020 Eigenvalues --- 0.02450 0.02691 0.03044 0.03059 0.03268 Eigenvalues --- 0.03474 0.03634 0.03672 0.03746 0.03907 Eigenvalues --- 0.04055 0.04203 0.04316 0.04803 0.04966 Eigenvalues --- 0.05754 0.06097 0.06653 0.06955 0.07068 Eigenvalues --- 0.08647 0.09267 0.09665 0.09786 0.10113 Eigenvalues --- 0.13699 0.15632 0.16409 0.17641 0.19877 Eigenvalues --- 0.23736 0.26486 0.29189 0.29991 0.31597 Eigenvalues --- 0.32294 0.32373 0.32535 0.33554 0.33583 Eigenvalues --- 0.34033 0.34581 0.36266 0.36391 0.36694 Eigenvalues --- 0.38089 0.41398 0.41761 0.57151 0.60733 Eigenvalues --- 0.74963 1.18739 1.19563 Eigenvectors required to have negative eigenvalues: R4 R11 R6 D3 D33 1 0.61678 0.54402 0.21174 -0.12292 0.11727 D69 R18 D67 D82 D30 1 0.11500 -0.10761 -0.10583 -0.10009 0.09905 RFO step: Lambda0=6.846425204D-03 Lambda=-2.69546114D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.926 Iteration 1 RMS(Cart)= 0.07361778 RMS(Int)= 0.00293656 Iteration 2 RMS(Cart)= 0.00286441 RMS(Int)= 0.00178730 Iteration 3 RMS(Cart)= 0.00000444 RMS(Int)= 0.00178729 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00178729 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08285 0.00200 0.00000 0.00168 0.00168 2.08453 R2 2.63958 0.00945 0.00000 -0.01177 -0.01080 2.62879 R3 2.81890 -0.00158 0.00000 -0.00506 -0.00422 2.81468 R4 4.15216 -0.02594 0.00000 -0.01060 -0.00992 4.14224 R5 2.07362 0.00015 0.00000 0.00281 0.00281 2.07643 R6 2.65788 -0.01346 0.00000 0.04291 0.04415 2.70203 R7 2.07477 0.00012 0.00000 0.00222 0.00222 2.07699 R8 2.64163 0.01056 0.00000 -0.01251 -0.01234 2.62930 R9 2.08683 -0.00005 0.00000 -0.00370 -0.00370 2.08313 R10 2.82261 -0.00185 0.00000 -0.01259 -0.01373 2.80888 R11 4.15821 -0.02578 0.00000 -0.04438 -0.04558 4.11264 R12 2.11714 -0.00015 0.00000 0.00230 0.00230 2.11944 R13 2.12621 0.00013 0.00000 0.00192 0.00192 2.12813 R14 2.88516 0.00031 0.00000 -0.00457 -0.00494 2.88022 R15 2.11711 -0.00009 0.00000 0.00264 0.00264 2.11975 R16 2.12593 0.00008 0.00000 0.00205 0.00205 2.12798 R17 2.07399 -0.00039 0.00000 -0.00711 -0.00711 2.06688 R18 2.69883 -0.00203 0.00000 -0.05099 -0.05065 2.64818 R19 2.81486 -0.00108 0.00000 -0.00019 0.00047 2.81533 R20 2.07063 -0.00024 0.00000 -0.00373 -0.00373 2.06690 R21 2.81510 -0.00105 0.00000 -0.00387 -0.00381 2.81128 R22 2.30620 0.00039 0.00000 -0.00036 -0.00036 2.30584 R23 2.65912 0.00059 0.00000 0.00329 0.00251 2.66162 R24 2.30597 0.00044 0.00000 -0.00015 -0.00015 2.30582 R25 2.65871 0.00071 0.00000 0.00397 0.00278 2.66150 A1 2.04458 0.00226 0.00000 0.04804 0.04648 2.09106 A2 2.02034 0.00034 0.00000 0.01701 0.01271 2.03305 A3 1.67268 0.00254 0.00000 0.00466 0.00483 1.67751 A4 2.06653 0.00127 0.00000 0.02127 0.01418 2.08072 A5 1.76231 -0.00201 0.00000 -0.03894 -0.03912 1.72318 A6 1.79416 -0.00710 0.00000 -0.11381 -0.11283 1.68134 A7 2.13122 -0.00098 0.00000 -0.00567 -0.00628 2.12494 A8 2.02468 0.00162 0.00000 0.02145 0.02128 2.04596 A9 2.12226 -0.00074 0.00000 -0.02093 -0.02143 2.10083 A10 2.12090 -0.00103 0.00000 -0.01960 -0.01972 2.10119 A11 2.03250 0.00179 0.00000 0.01866 0.01771 2.05022 A12 2.12577 -0.00086 0.00000 -0.00344 -0.00353 2.12224 A13 2.04086 0.00234 0.00000 0.04004 0.03867 2.07953 A14 2.05715 0.00102 0.00000 0.02875 0.02449 2.08164 A15 1.72185 -0.00091 0.00000 -0.01117 -0.01023 1.71162 A16 2.01709 0.00094 0.00000 0.01352 0.00844 2.02553 A17 1.77733 -0.00095 0.00000 -0.04041 -0.04050 1.73682 A18 1.76048 -0.00531 0.00000 -0.08572 -0.08496 1.67553 A19 1.92790 -0.00054 0.00000 -0.00534 -0.00468 1.92322 A20 1.87092 0.00011 0.00000 -0.00224 -0.00231 1.86861 A21 1.95564 0.00060 0.00000 0.02159 0.02050 1.97614 A22 1.87285 -0.00006 0.00000 -0.00520 -0.00539 1.86746 A23 1.93629 0.00020 0.00000 -0.00924 -0.00868 1.92761 A24 1.89688 -0.00033 0.00000 -0.00039 -0.00042 1.89646 A25 1.95140 0.00110 0.00000 0.03128 0.03233 1.98372 A26 1.93442 -0.00063 0.00000 -0.01650 -0.01715 1.91727 A27 1.86752 -0.00025 0.00000 0.00159 0.00151 1.86903 A28 1.92999 0.00018 0.00000 -0.00569 -0.00529 1.92470 A29 1.90422 -0.00050 0.00000 -0.00732 -0.00844 1.89577 A30 1.87332 0.00005 0.00000 -0.00451 -0.00443 1.86890 A31 1.61680 -0.00140 0.00000 -0.06682 -0.06381 1.55298 A32 1.91955 -0.00013 0.00000 -0.01111 -0.01226 1.90729 A33 1.88631 -0.00470 0.00000 -0.06983 -0.07000 1.81631 A34 2.10906 0.00174 0.00000 0.06134 0.05800 2.16705 A35 2.04265 0.00163 0.00000 0.04528 0.03829 2.08094 A36 1.86290 0.00119 0.00000 0.00597 0.00431 1.86721 A37 1.78186 0.00503 0.00000 0.05914 0.06026 1.84212 A38 1.68232 -0.00367 0.00000 -0.11103 -0.11188 1.57044 A39 1.94960 -0.00631 0.00000 -0.09628 -0.09666 1.85295 A40 2.10439 0.00161 0.00000 0.06424 0.06325 2.16764 A41 1.85671 0.00016 0.00000 0.01286 0.01336 1.87007 A42 2.05833 0.00207 0.00000 0.03918 0.02650 2.08484 A43 2.35251 0.00042 0.00000 0.00221 0.00153 2.35404 A44 1.90625 -0.00099 0.00000 -0.00559 -0.00427 1.90198 A45 2.02434 0.00056 0.00000 0.00323 0.00254 2.02687 A46 2.34868 0.00010 0.00000 0.00558 0.00535 2.35403 A47 1.91012 -0.00038 0.00000 -0.00837 -0.00793 1.90220 A48 2.02438 0.00028 0.00000 0.00277 0.00253 2.02691 A49 1.88569 -0.00002 0.00000 -0.00461 -0.00527 1.88042 D1 0.05187 0.00021 0.00000 -0.00680 -0.00568 0.04619 D2 -2.98363 0.00134 0.00000 0.04843 0.04983 -2.93380 D3 -2.50244 -0.00664 0.00000 -0.16297 -0.16373 -2.66617 D4 0.74524 -0.00552 0.00000 -0.10774 -0.10822 0.63703 D5 1.84021 0.00274 0.00000 -0.00850 -0.00942 1.83079 D6 -1.19529 0.00386 0.00000 0.04673 0.04609 -1.14920 D7 3.01102 -0.00179 0.00000 -0.06206 -0.06128 2.94974 D8 0.84902 -0.00235 0.00000 -0.06524 -0.06501 0.78402 D9 -1.18820 -0.00193 0.00000 -0.05196 -0.05159 -1.23978 D10 -0.70990 0.00560 0.00000 0.10217 0.10276 -0.60714 D11 -2.87189 0.00504 0.00000 0.09899 0.09903 -2.77286 D12 1.37407 0.00546 0.00000 0.11227 0.11245 1.48653 D13 1.21287 -0.00098 0.00000 -0.01100 -0.00986 1.20300 D14 -0.94913 -0.00154 0.00000 -0.01418 -0.01359 -0.96272 D15 -2.98635 -0.00111 0.00000 -0.00090 -0.00017 -2.98652 D16 3.11894 0.00020 0.00000 0.01904 0.01884 3.13777 D17 -1.01418 0.00208 0.00000 0.06671 0.06232 -0.95186 D18 1.14128 -0.00008 0.00000 0.01214 0.01498 1.15627 D19 1.03950 -0.00241 0.00000 -0.02360 -0.02202 1.01747 D20 -3.09362 -0.00053 0.00000 0.02406 0.02146 -3.07216 D21 -0.93816 -0.00269 0.00000 -0.03051 -0.02588 -0.96404 D22 -1.10284 -0.00034 0.00000 0.01140 0.00978 -1.09306 D23 1.04724 0.00154 0.00000 0.05906 0.05326 1.10050 D24 -3.08049 -0.00061 0.00000 0.00449 0.00592 -3.07457 D25 3.04610 -0.00111 0.00000 -0.05381 -0.05378 2.99231 D26 -0.00103 0.00017 0.00000 -0.00233 -0.00262 -0.00365 D27 0.01001 0.00003 0.00000 0.00013 -0.00003 0.00998 D28 -3.03712 0.00131 0.00000 0.05161 0.05113 -2.98599 D29 3.01420 -0.00240 0.00000 -0.03653 -0.03757 2.97663 D30 -0.74330 0.00492 0.00000 0.10241 0.10290 -0.64041 D31 1.12822 -0.00153 0.00000 0.00415 0.00403 1.13225 D32 -0.03264 -0.00111 0.00000 0.01604 0.01517 -0.01747 D33 2.49304 0.00621 0.00000 0.15498 0.15564 2.64868 D34 -1.91862 -0.00024 0.00000 0.05672 0.05677 -1.86185 D35 2.88714 -0.00481 0.00000 -0.09467 -0.09519 2.79195 D36 -1.36091 -0.00511 0.00000 -0.10500 -0.10537 -1.46628 D37 0.71869 -0.00510 0.00000 -0.09437 -0.09531 0.62338 D38 -0.86214 0.00291 0.00000 0.05151 0.05134 -0.81080 D39 1.17300 0.00261 0.00000 0.04118 0.04116 1.21415 D40 -3.03059 0.00262 0.00000 0.05181 0.05122 -2.97937 D41 1.03792 -0.00088 0.00000 -0.03968 -0.03930 0.99862 D42 3.07306 -0.00118 0.00000 -0.05001 -0.04949 3.02357 D43 -1.13053 -0.00118 0.00000 -0.03938 -0.03942 -1.16995 D44 3.09746 0.00071 0.00000 -0.01530 -0.01434 3.08312 D45 -1.01716 0.00193 0.00000 0.01771 0.01744 -0.99973 D46 1.01036 0.00063 0.00000 -0.02068 -0.02049 0.98986 D47 1.00307 -0.00120 0.00000 -0.04222 -0.04059 0.96248 D48 -3.11156 0.00002 0.00000 -0.00921 -0.00881 -3.12037 D49 -1.08403 -0.00128 0.00000 -0.04760 -0.04674 -1.13078 D50 -1.07899 -0.00004 0.00000 -0.01330 -0.01344 -1.09243 D51 1.08957 0.00118 0.00000 0.01971 0.01834 1.10791 D52 3.11709 -0.00012 0.00000 -0.01868 -0.01959 3.09750 D53 -0.00916 -0.00040 0.00000 -0.00252 -0.00202 -0.01118 D54 2.15532 -0.00029 0.00000 -0.00550 -0.00481 2.15051 D55 -2.07135 -0.00044 0.00000 -0.01880 -0.01828 -2.08963 D56 -2.17293 -0.00028 0.00000 -0.00452 -0.00443 -2.17735 D57 -0.00845 -0.00017 0.00000 -0.00749 -0.00721 -0.01566 D58 2.04806 -0.00031 0.00000 -0.02079 -0.02068 2.02738 D59 2.05509 -0.00012 0.00000 0.00746 0.00738 2.06247 D60 -2.06361 -0.00002 0.00000 0.00448 0.00459 -2.05902 D61 -0.00710 -0.00016 0.00000 -0.00882 -0.00888 -0.01598 D62 -0.00355 0.00020 0.00000 -0.00345 -0.00388 -0.00742 D63 -1.83609 0.00070 0.00000 0.06825 0.06815 -1.76794 D64 2.04209 -0.00454 0.00000 -0.07957 -0.07996 1.96213 D65 1.84490 -0.00075 0.00000 -0.06389 -0.06526 1.77964 D66 0.01236 -0.00024 0.00000 0.00781 0.00676 0.01912 D67 -2.39266 -0.00549 0.00000 -0.14000 -0.14134 -2.53400 D68 -2.04573 0.00517 0.00000 0.08180 0.08196 -1.96377 D69 2.40491 0.00567 0.00000 0.15350 0.15398 2.55890 D70 -0.00010 0.00042 0.00000 0.00568 0.00588 0.00578 D71 1.01697 0.00072 0.00000 0.03066 0.03046 1.04742 D72 -2.10892 0.00132 0.00000 0.04292 0.04267 -2.06624 D73 -0.77654 0.00448 0.00000 0.13280 0.13372 -0.64282 D74 2.38076 0.00509 0.00000 0.14505 0.14594 2.52670 D75 3.08105 -0.00123 0.00000 -0.01528 -0.01565 3.06541 D76 -0.04483 -0.00062 0.00000 -0.00303 -0.00343 -0.04826 D77 -1.16133 0.00274 0.00000 0.03141 0.03204 -1.12928 D78 1.97560 0.00297 0.00000 0.02487 0.02505 2.00065 D79 -3.09187 -0.00031 0.00000 -0.00014 0.00041 -3.09146 D80 0.04506 -0.00009 0.00000 -0.00668 -0.00658 0.03848 D81 0.76344 -0.00520 0.00000 -0.15618 -0.15793 0.60552 D82 -2.38281 -0.00498 0.00000 -0.16273 -0.16492 -2.54773 D83 0.07325 0.00054 0.00000 -0.00156 -0.00109 0.07216 D84 -3.05594 0.00102 0.00000 0.00811 0.00854 -3.04739 D85 -0.07350 -0.00030 0.00000 0.00532 0.00493 -0.06856 D86 3.06440 -0.00012 0.00000 0.00015 -0.00057 3.06383 Item Value Threshold Converged? Maximum Force 0.025936 0.000450 NO RMS Force 0.004040 0.000300 NO Maximum Displacement 0.300662 0.001800 NO RMS Displacement 0.074301 0.001200 NO Predicted change in Energy=-1.478469D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.230540 1.389990 -0.269087 2 1 0 1.085165 2.479427 -0.175299 3 6 0 0.883930 0.745392 -1.452090 4 1 0 0.504660 1.298694 -2.322363 5 6 0 0.845512 -0.683793 -1.431285 6 1 0 0.444970 -1.241777 -2.289327 7 6 0 1.161463 -1.316933 -0.233286 8 1 0 0.990344 -2.401728 -0.137886 9 6 0 2.226432 -0.745408 0.631915 10 1 0 2.117777 -1.125184 1.681611 11 1 0 3.210523 -1.130514 0.242701 12 6 0 2.259079 0.778324 0.617750 13 1 0 2.150632 1.179190 1.659771 14 1 0 3.264898 1.112881 0.237689 15 6 0 -0.511181 -0.583516 0.950228 16 1 0 -0.161579 -1.194671 1.787216 17 6 0 -0.504388 0.817799 0.942275 18 1 0 -0.133101 1.435417 1.765074 19 6 0 -1.713773 -1.017201 0.185233 20 6 0 -1.704373 1.257913 0.181035 21 8 0 -2.165118 -2.093102 -0.171978 22 8 0 -2.156386 2.337196 -0.164935 23 8 0 -2.439303 0.122684 -0.212328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.103087 0.000000 3 C 1.391094 2.162768 0.000000 4 H 2.179720 2.518134 1.098801 0.000000 5 C 2.408221 3.411875 1.429852 2.200103 0.000000 6 H 3.409500 4.327391 2.200566 2.541386 1.099098 7 C 2.708041 3.797569 2.411573 3.411324 1.391363 8 H 3.801584 4.882219 3.412158 4.324460 2.155263 9 C 2.522604 3.514775 2.892727 3.983793 2.483451 10 H 3.304317 4.184211 3.852468 4.950670 3.391697 11 H 3.245798 4.209934 3.435749 4.449977 2.931734 12 C 1.489465 2.213764 2.485227 3.463095 2.886953 13 H 2.147440 2.488638 3.387682 4.310556 3.837795 14 H 2.114763 2.605618 2.942688 3.769258 3.444843 15 C 2.900870 3.632733 3.079522 3.909539 2.742677 16 H 3.584250 4.347968 3.917911 4.852770 3.410862 17 C 2.191980 2.556688 2.768691 3.450695 3.116215 18 H 2.449365 2.517772 3.443926 4.139151 3.957960 19 C 3.830138 4.493377 3.540567 4.070976 3.045362 20 C 2.972166 3.066038 3.103077 3.338935 3.587717 21 O 4.865374 5.610024 4.358030 4.822463 3.554702 22 O 3.518426 3.244687 3.665260 3.579686 4.443131 23 O 3.882917 4.239986 3.601202 3.808171 3.595313 6 7 8 9 10 6 H 0.000000 7 C 2.178603 0.000000 8 H 2.504320 1.102345 0.000000 9 C 3.457404 1.486396 2.205426 0.000000 10 H 4.310479 2.148985 2.492236 1.121560 0.000000 11 H 3.751244 2.111863 2.586509 1.126157 1.806816 12 C 3.977799 2.513786 3.506195 1.524147 2.185202 13 H 4.936166 3.285232 4.171428 2.183189 2.304712 14 H 4.458949 3.248116 4.203229 2.164963 2.899954 15 C 3.441256 2.176314 2.597010 2.760807 2.782040 16 H 4.121689 2.418226 2.547534 2.690567 2.282859 17 C 3.947959 2.951962 3.710300 3.161854 3.346274 18 H 4.892821 3.639336 4.427987 3.406970 3.410292 19 C 3.291512 2.920955 3.055089 3.974746 4.114800 20 C 4.119564 3.874856 4.555896 4.434842 4.747601 21 O 3.467056 3.416481 3.170702 4.663501 4.766115 22 O 4.908069 4.936137 5.688589 5.417243 5.802265 23 O 3.807192 3.877944 4.259188 4.820313 5.090301 11 12 13 14 15 11 H 0.000000 12 C 2.165541 0.000000 13 H 2.909671 1.121723 0.000000 14 H 2.244060 1.126076 1.807845 0.000000 15 C 3.827647 3.104752 3.270448 4.200506 0.000000 16 H 3.709543 3.334657 3.316289 4.412094 1.093746 17 C 4.252751 2.782736 2.773902 3.845911 1.401354 18 H 4.481232 2.733248 2.300473 3.739429 2.209753 19 C 4.925935 4.381155 4.683163 5.415456 1.489807 20 C 5.464851 4.016177 4.129640 4.971710 2.325130 21 O 5.476866 5.333130 5.717421 6.319117 2.504737 22 O 6.402726 4.747527 4.818811 5.572377 3.532825 23 O 5.805006 4.815982 5.068379 5.806972 2.359642 16 17 18 19 20 16 H 0.000000 17 C 2.209407 0.000000 18 H 2.630335 1.093757 0.000000 19 C 2.237666 2.324424 3.318095 0.000000 20 C 3.312884 1.487667 2.238210 2.275137 0.000000 21 O 2.942752 3.531704 4.509070 1.220196 3.400913 22 O 4.501581 2.502715 2.937997 3.401544 1.220190 23 O 3.304789 2.358006 3.309374 1.408470 1.408404 21 22 23 21 O 0.000000 22 O 4.430313 0.000000 23 O 2.233050 2.233014 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 1.327311 -1.376066 0.291038 2 1 0 1.132408 -2.458027 0.200623 3 6 0 0.988785 -0.708021 1.463326 4 1 0 0.567024 -1.237045 2.329130 5 6 0 1.018419 0.721215 1.433634 6 1 0 0.628213 1.303139 2.280463 7 6 0 1.387051 1.330805 0.238476 8 1 0 1.269309 2.421812 0.133562 9 6 0 2.440314 0.703962 -0.602403 10 1 0 2.370046 1.081490 -1.656174 11 1 0 3.433815 1.044776 -0.196163 12 6 0 2.400573 -0.819486 -0.578924 13 1 0 2.293441 -1.221673 -1.620572 14 1 0 3.381911 -1.198604 -0.177311 15 6 0 -0.295230 0.669307 -0.973420 16 1 0 0.098995 1.257738 -1.806857 17 6 0 -0.354881 -0.730684 -0.957356 18 1 0 0.002606 -1.370561 -1.769184 19 6 0 -1.490519 1.164297 -0.234641 20 6 0 -1.588825 -1.108649 -0.217303 21 8 0 -1.897288 2.262634 0.107517 22 8 0 -2.097982 -2.163092 0.125875 23 8 0 -2.276700 0.062567 0.155099 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2595912 0.8103081 0.6238809 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 464.7818702791 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: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\extended\opt ts endo am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999891 -0.006336 0.009800 -0.009070 Ang= -1.69 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) = -0.474555778482E-01 A.U. after 15 cycles NFock= 14 Conv=0.37D-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 -0.000958227 0.002114526 -0.005578033 2 1 0.000420613 -0.000508417 0.000379290 3 6 -0.002835322 -0.030216503 0.004254684 4 1 -0.000863028 -0.000895524 0.000774235 5 6 -0.000079504 0.031210688 0.001635926 6 1 -0.001253101 0.001133887 0.000878284 7 6 -0.000107666 -0.002073734 -0.007867024 8 1 -0.002039144 0.000024421 0.001967653 9 6 -0.000949387 0.003211441 0.002708095 10 1 0.000225876 0.000576199 0.000279018 11 1 0.000316233 -0.000679969 0.000931736 12 6 -0.002338752 -0.000718957 0.002721321 13 1 0.000399329 -0.000482894 0.000324266 14 1 0.000077263 0.000809270 0.000811702 15 6 -0.002759492 -0.006941766 0.005647816 16 1 0.003698941 -0.002629567 -0.002113481 17 6 0.001938403 0.003426955 0.004240869 18 1 0.003889806 0.002584134 -0.003010981 19 6 0.002067012 -0.002077923 -0.005322487 20 6 0.002097406 0.002442678 -0.005240747 21 8 -0.001148292 -0.000384003 0.001936715 22 8 -0.000758468 0.000322089 0.001436360 23 8 0.000959502 -0.000247030 -0.001795216 ------------------------------------------------------------------- Cartesian Forces: Max 0.031210688 RMS 0.005814457 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025999353 RMS 0.002607869 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 --- -0.07400 0.00198 0.00228 0.00438 0.00705 Eigenvalues --- 0.00891 0.01115 0.01528 0.01705 0.02001 Eigenvalues --- 0.02451 0.02675 0.03033 0.03197 0.03246 Eigenvalues --- 0.03424 0.03640 0.03659 0.03719 0.03871 Eigenvalues --- 0.03947 0.04226 0.04348 0.04699 0.04842 Eigenvalues --- 0.05572 0.06053 0.06617 0.06933 0.07051 Eigenvalues --- 0.08496 0.09252 0.09552 0.09635 0.09937 Eigenvalues --- 0.13605 0.15388 0.16377 0.17454 0.19899 Eigenvalues --- 0.24723 0.26418 0.29171 0.29990 0.31564 Eigenvalues --- 0.32294 0.32372 0.32571 0.33550 0.33580 Eigenvalues --- 0.34027 0.34587 0.36253 0.36388 0.36737 Eigenvalues --- 0.38036 0.41379 0.41683 0.57118 0.60559 Eigenvalues --- 0.74918 1.18739 1.19553 Eigenvectors required to have negative eigenvalues: R4 R11 R6 D3 D69 1 0.63065 0.56444 0.17242 -0.11167 0.11019 D33 D67 R18 D30 D4 1 0.10842 -0.10315 -0.09971 0.09810 -0.09725 RFO step: Lambda0=9.241435688D-04 Lambda=-1.02474976D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05239494 RMS(Int)= 0.00158325 Iteration 2 RMS(Cart)= 0.00162993 RMS(Int)= 0.00077676 Iteration 3 RMS(Cart)= 0.00000196 RMS(Int)= 0.00077676 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00077676 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08453 -0.00053 0.00000 -0.00058 -0.00058 2.08396 R2 2.62879 -0.00064 0.00000 -0.00221 -0.00222 2.62657 R3 2.81468 0.00031 0.00000 0.00487 0.00460 2.81928 R4 4.14224 -0.00644 0.00000 -0.07510 -0.07524 4.06700 R5 2.07643 -0.00077 0.00000 0.00531 0.00531 2.08174 R6 2.70203 -0.02600 0.00000 -0.11747 -0.11733 2.58470 R7 2.07699 -0.00080 0.00000 0.00481 0.00481 2.08180 R8 2.62930 0.00068 0.00000 -0.00705 -0.00691 2.62239 R9 2.08313 0.00046 0.00000 -0.00141 -0.00141 2.08172 R10 2.80888 0.00273 0.00000 0.01604 0.01604 2.82493 R11 4.11264 -0.00622 0.00000 0.06528 0.06554 4.17818 R12 2.11944 0.00004 0.00000 0.00068 0.00068 2.12012 R13 2.12813 0.00019 0.00000 0.00056 0.00056 2.12869 R14 2.88022 -0.00165 0.00000 -0.00230 -0.00264 2.87758 R15 2.11975 0.00009 0.00000 0.00073 0.00073 2.12048 R16 2.12798 0.00004 0.00000 0.00034 0.00034 2.12832 R17 2.06688 0.00103 0.00000 -0.00520 -0.00520 2.06168 R18 2.64818 0.00490 0.00000 0.02734 0.02862 2.67679 R19 2.81533 0.00119 0.00000 0.00087 0.00165 2.81698 R20 2.06690 0.00051 0.00000 -0.00291 -0.00291 2.06399 R21 2.81128 0.00147 0.00000 0.00562 0.00547 2.81675 R22 2.30584 0.00020 0.00000 0.00020 0.00020 2.30604 R23 2.66162 0.00098 0.00000 0.00037 -0.00023 2.66139 R24 2.30582 0.00016 0.00000 0.00007 0.00007 2.30589 R25 2.66150 0.00145 0.00000 -0.00503 -0.00620 2.65530 A1 2.09106 0.00144 0.00000 0.00941 0.00947 2.10053 A2 2.03305 -0.00103 0.00000 -0.00102 -0.00117 2.03188 A3 1.67751 -0.00029 0.00000 0.01041 0.01033 1.68784 A4 2.08072 0.00036 0.00000 0.00910 0.00816 2.08888 A5 1.72318 -0.00220 0.00000 -0.02142 -0.02110 1.70208 A6 1.68134 0.00065 0.00000 -0.03093 -0.03100 1.65034 A7 2.12494 -0.00134 0.00000 -0.02389 -0.02375 2.10118 A8 2.04596 0.00370 0.00000 0.02933 0.02896 2.07492 A9 2.10083 -0.00229 0.00000 -0.00732 -0.00709 2.09374 A10 2.10119 -0.00216 0.00000 -0.00653 -0.00648 2.09470 A11 2.05022 0.00322 0.00000 0.02659 0.02627 2.07649 A12 2.12224 -0.00105 0.00000 -0.02355 -0.02352 2.09872 A13 2.07953 0.00201 0.00000 0.02374 0.02287 2.10240 A14 2.08164 -0.00083 0.00000 0.00715 0.00543 2.08708 A15 1.71162 -0.00147 0.00000 -0.02442 -0.02426 1.68736 A16 2.02553 -0.00004 0.00000 0.00864 0.00704 2.03258 A17 1.73682 -0.00200 0.00000 -0.02136 -0.02134 1.71548 A18 1.67553 0.00096 0.00000 -0.04043 -0.04000 1.63553 A19 1.92322 0.00075 0.00000 0.00419 0.00424 1.92746 A20 1.86861 0.00071 0.00000 -0.00030 -0.00021 1.86840 A21 1.97614 -0.00161 0.00000 0.00443 0.00415 1.98029 A22 1.86746 -0.00054 0.00000 -0.00860 -0.00863 1.85883 A23 1.92761 0.00122 0.00000 -0.00630 -0.00626 1.92135 A24 1.89646 -0.00052 0.00000 0.00607 0.00617 1.90263 A25 1.98372 -0.00203 0.00000 -0.00329 -0.00385 1.97988 A26 1.91727 0.00106 0.00000 0.00691 0.00714 1.92441 A27 1.86903 0.00052 0.00000 0.00389 0.00400 1.87303 A28 1.92470 0.00136 0.00000 -0.00195 -0.00196 1.92274 A29 1.89577 -0.00026 0.00000 0.00430 0.00465 1.90042 A30 1.86890 -0.00064 0.00000 -0.01025 -0.01033 1.85857 A31 1.55298 0.00066 0.00000 -0.01236 -0.01048 1.54250 A32 1.90729 -0.00282 0.00000 -0.04608 -0.04626 1.86103 A33 1.81631 -0.00114 0.00000 -0.04983 -0.05181 1.76450 A34 2.16705 0.00181 0.00000 0.04415 0.04229 2.20934 A35 2.08094 -0.00005 0.00000 0.03059 0.02810 2.10904 A36 1.86721 0.00018 0.00000 -0.00846 -0.01071 1.85650 A37 1.84212 0.00002 0.00000 0.04111 0.04094 1.88305 A38 1.57044 -0.00086 0.00000 -0.05098 -0.05165 1.51879 A39 1.85295 -0.00184 0.00000 -0.08638 -0.08661 1.76634 A40 2.16764 0.00217 0.00000 0.04696 0.04650 2.21414 A41 1.87007 -0.00081 0.00000 -0.00176 -0.00097 1.86910 A42 2.08484 0.00029 0.00000 0.01214 0.00661 2.09144 A43 2.35404 0.00013 0.00000 -0.00433 -0.00503 2.34901 A44 1.90198 -0.00053 0.00000 0.00737 0.00870 1.91068 A45 2.02687 0.00040 0.00000 -0.00275 -0.00345 2.02342 A46 2.35403 -0.00014 0.00000 -0.00497 -0.00495 2.34907 A47 1.90220 -0.00017 0.00000 0.00255 0.00249 1.90469 A48 2.02691 0.00031 0.00000 0.00248 0.00251 2.02942 A49 1.88042 0.00128 0.00000 0.00352 0.00281 1.88323 D1 0.04619 0.00044 0.00000 -0.02327 -0.02334 0.02285 D2 -2.93380 0.00017 0.00000 -0.00964 -0.01011 -2.94391 D3 -2.66617 -0.00132 0.00000 -0.06847 -0.06876 -2.73493 D4 0.63703 -0.00158 0.00000 -0.05483 -0.05554 0.58149 D5 1.83079 -0.00086 0.00000 -0.02155 -0.02165 1.80914 D6 -1.14920 -0.00113 0.00000 -0.00791 -0.00843 -1.15763 D7 2.94974 0.00114 0.00000 0.01711 0.01681 2.96655 D8 0.78402 0.00002 0.00000 0.01675 0.01670 0.80071 D9 -1.23978 -0.00006 0.00000 0.02314 0.02300 -1.21678 D10 -0.60714 0.00342 0.00000 0.06325 0.06296 -0.54417 D11 -2.77286 0.00230 0.00000 0.06289 0.06285 -2.71001 D12 1.48653 0.00222 0.00000 0.06929 0.06916 1.55568 D13 1.20300 0.00133 0.00000 0.02177 0.02150 1.22451 D14 -0.96272 0.00021 0.00000 0.02140 0.02139 -0.94133 D15 -2.98652 0.00013 0.00000 0.02780 0.02770 -2.95882 D16 3.13777 -0.00153 0.00000 -0.01100 -0.01101 3.12676 D17 -0.95186 0.00047 0.00000 0.02938 0.02786 -0.92399 D18 1.15627 0.00017 0.00000 0.01012 0.01123 1.16750 D19 1.01747 -0.00246 0.00000 -0.01860 -0.01861 0.99886 D20 -3.07216 -0.00046 0.00000 0.02178 0.02026 -3.05190 D21 -0.96404 -0.00076 0.00000 0.00252 0.00363 -0.96040 D22 -1.09306 -0.00251 0.00000 -0.01569 -0.01595 -1.10901 D23 1.10050 -0.00051 0.00000 0.02469 0.02292 1.12342 D24 -3.07457 -0.00081 0.00000 0.00543 0.00629 -3.06827 D25 2.99231 0.00034 0.00000 -0.03110 -0.03091 2.96141 D26 -0.00365 0.00034 0.00000 -0.00261 -0.00263 -0.00629 D27 0.00998 -0.00001 0.00000 -0.01599 -0.01609 -0.00612 D28 -2.98599 0.00000 0.00000 0.01251 0.01218 -2.97381 D29 2.97663 -0.00088 0.00000 -0.02837 -0.02832 2.94831 D30 -0.64041 0.00175 0.00000 0.06517 0.06574 -0.57467 D31 1.13225 0.00178 0.00000 0.00484 0.00571 1.13796 D32 -0.01747 -0.00079 0.00000 -0.00109 -0.00150 -0.01897 D33 2.64868 0.00185 0.00000 0.09245 0.09255 2.74123 D34 -1.86185 0.00188 0.00000 0.03212 0.03253 -1.82933 D35 2.79195 -0.00240 0.00000 -0.07282 -0.07272 2.71923 D36 -1.46628 -0.00226 0.00000 -0.08101 -0.08088 -1.54716 D37 0.62338 -0.00340 0.00000 -0.07103 -0.07083 0.55256 D38 -0.81080 0.00071 0.00000 0.02194 0.02190 -0.78890 D39 1.21415 0.00086 0.00000 0.01375 0.01375 1.22790 D40 -2.97937 -0.00029 0.00000 0.02373 0.02380 -2.95557 D41 0.99862 -0.00106 0.00000 -0.02174 -0.02184 0.97678 D42 3.02357 -0.00091 0.00000 -0.02993 -0.02999 2.99358 D43 -1.16995 -0.00206 0.00000 -0.01995 -0.01994 -1.18989 D44 3.08312 0.00091 0.00000 -0.01178 -0.01191 3.07121 D45 -0.99973 0.00249 0.00000 0.02019 0.01946 -0.98026 D46 0.98986 0.00092 0.00000 -0.03393 -0.03285 0.95701 D47 0.96248 -0.00025 0.00000 -0.02402 -0.02400 0.93847 D48 -3.12037 0.00133 0.00000 0.00796 0.00737 -3.11300 D49 -1.13078 -0.00024 0.00000 -0.04617 -0.04495 -1.17573 D50 -1.09243 -0.00003 0.00000 -0.01865 -0.01861 -1.11104 D51 1.10791 0.00155 0.00000 0.01332 0.01276 1.12067 D52 3.09750 -0.00002 0.00000 -0.04080 -0.03956 3.05795 D53 -0.01118 -0.00020 0.00000 0.00406 0.00399 -0.00719 D54 2.15051 0.00075 0.00000 0.00922 0.00904 2.15956 D55 -2.08963 0.00060 0.00000 -0.00173 -0.00182 -2.09145 D56 -2.17735 -0.00094 0.00000 0.00012 0.00018 -2.17718 D57 -0.01566 0.00001 0.00000 0.00528 0.00523 -0.01043 D58 2.02738 -0.00014 0.00000 -0.00567 -0.00564 2.02175 D59 2.06247 -0.00067 0.00000 0.01053 0.01055 2.07302 D60 -2.05902 0.00028 0.00000 0.01569 0.01560 -2.04342 D61 -0.01598 0.00013 0.00000 0.00474 0.00474 -0.01124 D62 -0.00742 0.00002 0.00000 -0.00256 -0.00215 -0.00957 D63 -1.76794 0.00021 0.00000 0.01252 0.01292 -1.75502 D64 1.96213 -0.00241 0.00000 -0.08252 -0.08270 1.87943 D65 1.77964 -0.00038 0.00000 -0.03192 -0.03242 1.74722 D66 0.01912 -0.00019 0.00000 -0.01685 -0.01735 0.00177 D67 -2.53400 -0.00281 0.00000 -0.11189 -0.11296 -2.64696 D68 -1.96377 0.00258 0.00000 0.08120 0.08173 -1.88204 D69 2.55890 0.00277 0.00000 0.09628 0.09680 2.65570 D70 0.00578 0.00015 0.00000 0.00124 0.00118 0.00696 D71 1.04742 0.00275 0.00000 0.11569 0.11473 1.16215 D72 -2.06624 0.00309 0.00000 0.10166 0.10056 -1.96569 D73 -0.64282 0.00266 0.00000 0.15020 0.15053 -0.49229 D74 2.52670 0.00300 0.00000 0.13617 0.13636 2.66306 D75 3.06541 -0.00088 0.00000 0.03723 0.03749 3.10290 D76 -0.04826 -0.00054 0.00000 0.02320 0.02333 -0.02493 D77 -1.12928 -0.00079 0.00000 -0.02546 -0.02477 -1.15405 D78 2.00065 -0.00089 0.00000 -0.01857 -0.01769 1.98296 D79 -3.09146 0.00038 0.00000 -0.03220 -0.03245 -3.12390 D80 0.03848 0.00028 0.00000 -0.02532 -0.02537 0.01311 D81 0.60552 -0.00287 0.00000 -0.13612 -0.13625 0.46926 D82 -2.54773 -0.00297 0.00000 -0.12924 -0.12917 -2.67691 D83 0.07216 0.00077 0.00000 -0.03856 -0.03890 0.03325 D84 -3.04739 0.00104 0.00000 -0.04957 -0.05005 -3.09744 D85 -0.06856 -0.00069 0.00000 0.03964 0.03984 -0.02872 D86 3.06383 -0.00077 0.00000 0.04502 0.04541 3.10924 Item Value Threshold Converged? Maximum Force 0.025999 0.000450 NO RMS Force 0.002608 0.000300 NO Maximum Displacement 0.232158 0.001800 NO RMS Displacement 0.052774 0.001200 NO Predicted change in Energy=-6.022529D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.201740 1.388297 -0.265357 2 1 0 1.050526 2.477095 -0.177137 3 6 0 0.819397 0.717483 -1.421084 4 1 0 0.381808 1.270410 -2.267446 5 6 0 0.800159 -0.650135 -1.415481 6 1 0 0.342158 -1.198303 -2.254151 7 6 0 1.169944 -1.322895 -0.259460 8 1 0 0.993017 -2.405887 -0.162789 9 6 0 2.216353 -0.736721 0.632792 10 1 0 2.098099 -1.120972 1.680203 11 1 0 3.212506 -1.112347 0.264710 12 6 0 2.229537 0.785972 0.632752 13 1 0 2.107090 1.173895 1.678529 14 1 0 3.236685 1.141815 0.275699 15 6 0 -0.504327 -0.612861 0.997988 16 1 0 -0.134579 -1.255086 1.798675 17 6 0 -0.464429 0.802681 0.964579 18 1 0 -0.057474 1.464953 1.731860 19 6 0 -1.676414 -1.019734 0.171669 20 6 0 -1.613628 1.253726 0.129311 21 8 0 -2.155280 -2.089614 -0.167713 22 8 0 -2.033651 2.339915 -0.235007 23 8 0 -2.332514 0.129390 -0.310507 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102783 0.000000 3 C 1.389921 2.167270 0.000000 4 H 2.166690 2.504529 1.101609 0.000000 5 C 2.374713 3.372796 1.367765 2.142278 0.000000 6 H 3.374119 4.280692 2.142893 2.469067 1.101643 7 C 2.711385 3.802757 2.373898 3.373187 1.387707 8 H 3.801305 4.883342 3.371778 4.279990 2.165431 9 C 2.520280 3.513368 2.878298 3.975615 2.491691 10 H 3.299257 4.182489 3.825307 4.924256 3.389631 11 H 3.252287 4.213488 3.452122 4.483548 2.975920 12 C 1.491899 2.214923 2.492273 3.472741 2.881109 13 H 2.155068 2.501630 3.387338 4.307741 3.822048 14 H 2.120022 2.601408 2.983690 3.825499 3.465232 15 C 2.917420 3.653261 3.061693 3.872338 2.743703 16 H 3.610188 4.386056 3.894605 4.814367 3.401544 17 C 2.152164 2.530270 2.710508 3.373555 3.061788 18 H 2.362281 2.428243 3.356884 4.028059 3.887787 19 C 3.778012 4.448110 3.432762 3.928144 2.964636 20 C 2.846080 2.947585 2.934432 3.118731 3.440558 21 O 4.834769 5.579616 4.277784 4.704833 3.516197 22 O 3.372573 3.087768 3.489835 3.333030 4.285370 23 O 3.752044 4.120008 3.393196 3.535403 3.412076 6 7 8 9 10 6 H 0.000000 7 C 2.163225 0.000000 8 H 2.501133 1.101599 0.000000 9 C 3.472766 1.494887 2.217119 0.000000 10 H 4.309112 2.159755 2.503764 1.121919 0.000000 11 H 3.819809 2.119232 2.604253 1.126454 1.801554 12 C 3.979165 2.523113 3.514233 1.522751 2.179648 13 H 4.920190 3.296665 4.176895 2.180816 2.294885 14 H 4.500508 3.260768 4.220486 2.167369 2.896414 15 C 3.411112 2.210997 2.608522 2.747874 2.737923 16 H 4.081164 2.437683 2.538338 2.674858 2.239838 17 C 3.874886 2.947460 3.700002 3.109089 3.283156 18 H 4.810500 3.639231 4.435835 3.350464 3.366924 19 C 3.160874 2.894742 3.026408 3.930187 4.066064 20 C 3.939344 3.812924 4.502520 4.345587 4.671336 21 O 3.374145 3.413706 3.164146 4.645676 4.737541 22 O 4.715972 4.866188 5.629259 5.318016 5.719889 23 O 3.562919 3.791958 4.184328 4.725690 5.015642 11 12 13 14 15 11 H 0.000000 12 C 2.169170 0.000000 13 H 2.906498 1.122107 0.000000 14 H 2.254318 1.126259 1.801373 0.000000 15 C 3.821260 3.092595 3.236531 4.194730 0.000000 16 H 3.684616 3.333818 3.307486 4.407949 1.090994 17 C 4.204402 2.714377 2.694482 3.779922 1.416498 18 H 4.414496 2.626685 2.184697 3.616118 2.248456 19 C 4.890682 4.327774 4.625747 5.368581 1.490683 20 C 5.376635 3.904122 4.031153 4.853812 2.338653 21 O 5.473131 5.304372 5.676874 6.301748 2.503059 22 O 6.299999 4.619795 4.708180 5.428877 3.546546 23 O 5.711394 4.704587 4.975674 5.690748 2.367564 16 17 18 19 20 16 H 0.000000 17 C 2.244755 0.000000 18 H 2.721952 1.092216 0.000000 19 C 2.253840 2.327834 3.350944 0.000000 20 C 3.356860 1.490562 2.243746 2.274721 0.000000 21 O 2.940469 3.536444 4.543580 1.220302 3.399932 22 O 4.546028 2.502908 2.922224 3.402975 1.220226 23 O 3.346094 2.359853 3.336284 1.408349 1.405122 21 22 23 21 O 0.000000 22 O 4.431709 0.000000 23 O 2.230646 2.231913 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 1.294946 -1.357038 0.290225 2 1 0 1.114353 -2.439554 0.182179 3 6 0 0.879414 -0.686447 1.434570 4 1 0 0.385365 -1.233991 2.252894 5 6 0 0.902914 0.681082 1.444193 6 1 0 0.423023 1.234750 2.266856 7 6 0 1.347620 1.353724 0.314804 8 1 0 1.209154 2.442699 0.222713 9 6 0 2.416331 0.744056 -0.534223 10 1 0 2.359692 1.142629 -1.581426 11 1 0 3.405152 1.084245 -0.115411 12 6 0 2.382236 -0.778215 -0.551515 13 1 0 2.297369 -1.151274 -1.606384 14 1 0 3.359855 -1.169324 -0.151825 15 6 0 -0.286582 0.709882 -1.028088 16 1 0 0.140346 1.348344 -1.802922 17 6 0 -0.292257 -0.706483 -1.009534 18 1 0 0.129755 -1.373318 -1.764631 19 6 0 -1.483219 1.144994 -0.252928 20 6 0 -1.493091 -1.129631 -0.234473 21 8 0 -1.944154 2.225896 0.076204 22 8 0 -1.963368 -2.205724 0.096909 23 8 0 -2.196719 0.012234 0.184358 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2592321 0.8457785 0.6454414 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 467.8346721563 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: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\extended\opt ts endo am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999876 -0.006044 0.010356 -0.010193 Ang= -1.80 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) = -0.497703147429E-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 0.002206173 0.003823705 0.005149853 2 1 0.000961936 -0.000079274 -0.000792042 3 6 -0.001871741 0.034597127 -0.004533985 4 1 -0.000002237 0.001639606 -0.000520907 5 6 -0.003497037 -0.034757183 -0.003879728 6 1 -0.000030479 -0.001417178 -0.000751326 7 6 0.003095989 -0.001475764 0.008944843 8 1 -0.000366500 0.000351405 0.000481473 9 6 -0.002154378 -0.001891063 -0.002081758 10 1 -0.000451303 -0.000085583 -0.000262136 11 1 0.000024723 -0.000014764 0.000346101 12 6 0.000674139 0.000512774 -0.001235264 13 1 0.000088263 -0.000150295 -0.000010507 14 1 0.000081588 0.000181566 0.000254879 15 6 -0.002333999 0.012478838 -0.003770925 16 1 0.001063572 -0.000209159 -0.000777261 17 6 -0.001093704 -0.009775522 0.000922761 18 1 -0.000425415 -0.000844539 0.001856421 19 6 0.003166966 -0.002347642 0.000202803 20 6 0.002270790 0.000129421 0.000259065 21 8 -0.000939743 -0.001116055 0.000797510 22 8 -0.000676257 0.001314164 0.000444985 23 8 0.000208653 -0.000864586 -0.001044853 ------------------------------------------------------------------- Cartesian Forces: Max 0.034757183 RMS 0.006509779 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032621645 RMS 0.003060699 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 --- -0.08097 -0.00088 0.00200 0.00244 0.00677 Eigenvalues --- 0.00890 0.01116 0.01511 0.01700 0.01926 Eigenvalues --- 0.02439 0.02711 0.03019 0.03178 0.03234 Eigenvalues --- 0.03401 0.03612 0.03638 0.03674 0.03827 Eigenvalues --- 0.03886 0.04154 0.04292 0.04723 0.04856 Eigenvalues --- 0.05651 0.06044 0.06594 0.06928 0.07045 Eigenvalues --- 0.08438 0.09318 0.09488 0.09563 0.09833 Eigenvalues --- 0.13525 0.15206 0.16431 0.17279 0.20080 Eigenvalues --- 0.26369 0.28588 0.29389 0.29996 0.31803 Eigenvalues --- 0.32294 0.32373 0.32792 0.33548 0.33577 Eigenvalues --- 0.34111 0.34714 0.36244 0.36389 0.37056 Eigenvalues --- 0.38199 0.41380 0.41803 0.57063 0.60457 Eigenvalues --- 0.74992 1.18740 1.19551 Eigenvectors required to have negative eigenvalues: R4 R11 R6 D67 D69 1 0.57700 0.55171 0.19160 -0.13415 0.13056 D74 D73 D33 D82 D3 1 0.12950 0.12915 0.12879 -0.12400 -0.12362 RFO step: Lambda0=6.708899868D-04 Lambda=-7.31974832D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.752 Iteration 1 RMS(Cart)= 0.06456028 RMS(Int)= 0.00575648 Iteration 2 RMS(Cart)= 0.00559562 RMS(Int)= 0.00091232 Iteration 3 RMS(Cart)= 0.00008372 RMS(Int)= 0.00090955 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00090955 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08396 -0.00027 0.00000 0.00458 0.00458 2.08854 R2 2.62657 0.00281 0.00000 0.01724 0.01672 2.64329 R3 2.81928 0.00074 0.00000 0.00277 0.00289 2.82217 R4 4.06700 0.00254 0.00000 -0.19083 -0.19045 3.87655 R5 2.08174 0.00122 0.00000 -0.00221 -0.00221 2.07952 R6 2.58470 0.03262 0.00000 0.10231 0.10113 2.68583 R7 2.08180 0.00129 0.00000 -0.00254 -0.00254 2.07926 R8 2.62239 0.00323 0.00000 0.00958 0.00900 2.63139 R9 2.08172 -0.00024 0.00000 0.00114 0.00114 2.08286 R10 2.82493 -0.00208 0.00000 -0.01392 -0.01380 2.81112 R11 4.17818 -0.00178 0.00000 -0.13138 -0.13121 4.04697 R12 2.12012 -0.00017 0.00000 0.00326 0.00326 2.12338 R13 2.12869 -0.00009 0.00000 -0.00172 -0.00172 2.12697 R14 2.87758 0.00335 0.00000 -0.00564 -0.00534 2.87224 R15 2.12048 -0.00007 0.00000 0.00232 0.00232 2.12279 R16 2.12832 0.00005 0.00000 -0.00210 -0.00210 2.12622 R17 2.06168 -0.00009 0.00000 0.00075 0.00075 2.06243 R18 2.67679 -0.00693 0.00000 -0.01161 -0.01107 2.66572 R19 2.81698 -0.00198 0.00000 -0.00549 -0.00577 2.81122 R20 2.06399 0.00063 0.00000 0.00453 0.00453 2.06852 R21 2.81675 -0.00124 0.00000 0.00817 0.00825 2.82500 R22 2.30604 0.00113 0.00000 0.00054 0.00054 2.30658 R23 2.66139 0.00104 0.00000 0.00173 0.00192 2.66331 R24 2.30589 0.00127 0.00000 0.00066 0.00066 2.30655 R25 2.65530 0.00222 0.00000 -0.00006 0.00032 2.65561 A1 2.10053 -0.00206 0.00000 -0.01926 -0.02040 2.08013 A2 2.03188 0.00061 0.00000 -0.00392 -0.00524 2.02664 A3 1.68784 0.00260 0.00000 0.06276 0.06325 1.75110 A4 2.08888 0.00155 0.00000 -0.00139 -0.00132 2.08756 A5 1.70208 -0.00029 0.00000 -0.01048 -0.01014 1.69194 A6 1.65034 -0.00255 0.00000 0.01499 0.01424 1.66458 A7 2.10118 0.00099 0.00000 0.00585 0.00579 2.10698 A8 2.07492 -0.00437 0.00000 -0.01492 -0.01480 2.06012 A9 2.09374 0.00330 0.00000 0.00951 0.00938 2.10312 A10 2.09470 0.00294 0.00000 0.00925 0.00911 2.10381 A11 2.07649 -0.00424 0.00000 -0.02349 -0.02343 2.05306 A12 2.09872 0.00124 0.00000 0.01266 0.01263 2.11135 A13 2.10240 -0.00185 0.00000 0.00100 0.00038 2.10278 A14 2.08708 0.00183 0.00000 0.01226 0.01265 2.09972 A15 1.68736 0.00001 0.00000 -0.01486 -0.01459 1.67277 A16 2.03258 0.00025 0.00000 -0.00922 -0.00902 2.02356 A17 1.71548 0.00125 0.00000 -0.00071 -0.00023 1.71526 A18 1.63553 -0.00183 0.00000 0.00530 0.00453 1.64006 A19 1.92746 -0.00125 0.00000 -0.01436 -0.01417 1.91329 A20 1.86840 -0.00069 0.00000 0.01389 0.01374 1.88214 A21 1.98029 0.00298 0.00000 0.00982 0.00931 1.98960 A22 1.85883 0.00044 0.00000 -0.00545 -0.00539 1.85344 A23 1.92135 -0.00183 0.00000 -0.01380 -0.01377 1.90758 A24 1.90263 0.00027 0.00000 0.01021 0.01016 1.91280 A25 1.97988 0.00203 0.00000 0.00459 0.00413 1.98401 A26 1.92441 -0.00061 0.00000 -0.00244 -0.00242 1.92199 A27 1.87303 -0.00047 0.00000 0.00746 0.00743 1.88046 A28 1.92274 -0.00198 0.00000 -0.01871 -0.01859 1.90415 A29 1.90042 0.00078 0.00000 0.01653 0.01654 1.91697 A30 1.85857 0.00020 0.00000 -0.00706 -0.00700 1.85156 A31 1.54250 -0.00143 0.00000 -0.00822 -0.00912 1.53338 A32 1.86103 0.00355 0.00000 0.00478 0.00562 1.86665 A33 1.76450 -0.00245 0.00000 -0.05169 -0.05097 1.71353 A34 2.20934 -0.00253 0.00000 0.01890 0.01923 2.22857 A35 2.10904 -0.00010 0.00000 -0.00538 -0.00520 2.10384 A36 1.85650 0.00269 0.00000 0.01141 0.00914 1.86564 A37 1.88305 0.00217 0.00000 0.02935 0.02926 1.91232 A38 1.51879 0.00021 0.00000 0.03904 0.03840 1.55720 A39 1.76634 -0.00185 0.00000 -0.07844 -0.07751 1.68882 A40 2.21414 -0.00253 0.00000 -0.00019 -0.00102 2.21312 A41 1.86910 0.00103 0.00000 -0.00615 -0.00740 1.86169 A42 2.09144 0.00116 0.00000 0.00704 0.00886 2.10030 A43 2.34901 0.00063 0.00000 -0.00107 0.00054 2.34955 A44 1.91068 -0.00189 0.00000 -0.00227 -0.00712 1.90356 A45 2.02342 0.00127 0.00000 0.00401 0.00562 2.02905 A46 2.34907 0.00038 0.00000 -0.00583 -0.00404 2.34503 A47 1.90469 -0.00149 0.00000 0.00234 -0.00165 1.90303 A48 2.02942 0.00111 0.00000 0.00361 0.00537 2.03479 A49 1.88323 -0.00029 0.00000 0.00114 -0.00456 1.87867 D1 0.02285 -0.00039 0.00000 -0.05386 -0.05358 -0.03073 D2 -2.94391 -0.00021 0.00000 -0.05766 -0.05693 -3.00084 D3 -2.73493 -0.00083 0.00000 0.02004 0.01974 -2.71520 D4 0.58149 -0.00066 0.00000 0.01624 0.01639 0.59788 D5 1.80914 0.00198 0.00000 0.00905 0.00942 1.81856 D6 -1.15763 0.00216 0.00000 0.00526 0.00608 -1.15155 D7 2.96655 -0.00150 0.00000 0.04681 0.04679 3.01334 D8 0.80071 0.00007 0.00000 0.06995 0.07002 0.87073 D9 -1.21678 0.00041 0.00000 0.07543 0.07547 -1.14131 D10 -0.54417 -0.00165 0.00000 -0.02760 -0.02765 -0.57183 D11 -2.71001 -0.00009 0.00000 -0.00446 -0.00442 -2.71443 D12 1.55568 0.00025 0.00000 0.00102 0.00102 1.55670 D13 1.22451 -0.00322 0.00000 -0.03115 -0.03125 1.19325 D14 -0.94133 -0.00165 0.00000 -0.00801 -0.00802 -0.94935 D15 -2.95882 -0.00131 0.00000 -0.00253 -0.00258 -2.96140 D16 3.12676 0.00181 0.00000 0.00885 0.00771 3.13447 D17 -0.92399 -0.00041 0.00000 0.02848 0.02892 -0.89508 D18 1.16750 0.00072 0.00000 0.03921 0.04002 1.20752 D19 0.99886 0.00341 0.00000 0.01670 0.01622 1.01508 D20 -3.05190 0.00119 0.00000 0.03632 0.03743 -3.01446 D21 -0.96040 0.00231 0.00000 0.04706 0.04853 -0.91187 D22 -1.10901 0.00238 0.00000 0.01690 0.01653 -1.09248 D23 1.12342 0.00016 0.00000 0.03653 0.03774 1.16116 D24 -3.06827 0.00129 0.00000 0.04726 0.04884 -3.01944 D25 2.96141 -0.00029 0.00000 -0.01500 -0.01547 2.94594 D26 -0.00629 -0.00002 0.00000 -0.00601 -0.00610 -0.01238 D27 -0.00612 0.00012 0.00000 -0.01842 -0.01845 -0.02457 D28 -2.97381 0.00039 0.00000 -0.00943 -0.00908 -2.98289 D29 2.94831 -0.00022 0.00000 -0.01430 -0.01476 2.93355 D30 -0.57467 0.00053 0.00000 -0.00415 -0.00440 -0.57907 D31 1.13796 -0.00123 0.00000 -0.00430 -0.00538 1.13258 D32 -0.01897 -0.00012 0.00000 -0.00493 -0.00496 -0.02394 D33 2.74123 0.00063 0.00000 0.00522 0.00540 2.74663 D34 -1.82933 -0.00113 0.00000 0.00507 0.00442 -1.82491 D35 2.71923 0.00030 0.00000 -0.01379 -0.01376 2.70547 D36 -1.54716 -0.00021 0.00000 -0.01992 -0.01994 -1.56709 D37 0.55256 0.00147 0.00000 0.00828 0.00844 0.56099 D38 -0.78890 0.00055 0.00000 -0.00209 -0.00211 -0.79100 D39 1.22790 0.00004 0.00000 -0.00822 -0.00828 1.21962 D40 -2.95557 0.00173 0.00000 0.01998 0.02009 -2.93548 D41 0.97678 0.00105 0.00000 -0.00165 -0.00153 0.97526 D42 2.99358 0.00055 0.00000 -0.00778 -0.00770 2.98588 D43 -1.18989 0.00223 0.00000 0.02042 0.02067 -1.16922 D44 3.07121 -0.00169 0.00000 -0.04347 -0.04372 3.02750 D45 -0.98026 -0.00419 0.00000 -0.02540 -0.02544 -1.00570 D46 0.95701 -0.00107 0.00000 -0.03180 -0.03359 0.92342 D47 0.93847 -0.00006 0.00000 -0.04069 -0.04055 0.89792 D48 -3.11300 -0.00256 0.00000 -0.02262 -0.02228 -3.13528 D49 -1.17573 0.00056 0.00000 -0.02903 -0.03042 -1.20615 D50 -1.11104 -0.00014 0.00000 -0.03222 -0.03220 -1.14323 D51 1.12067 -0.00264 0.00000 -0.01414 -0.01392 1.10675 D52 3.05795 0.00048 0.00000 -0.02055 -0.02207 3.03588 D53 -0.00719 0.00008 0.00000 0.01386 0.01394 0.00675 D54 2.15956 -0.00075 0.00000 -0.00042 -0.00043 2.15913 D55 -2.09145 -0.00117 0.00000 -0.00991 -0.00996 -2.10142 D56 -2.17718 0.00094 0.00000 0.03621 0.03634 -2.14084 D57 -0.01043 0.00012 0.00000 0.02193 0.02197 0.01154 D58 2.02175 -0.00030 0.00000 0.01245 0.01244 2.03418 D59 2.07302 0.00129 0.00000 0.04469 0.04482 2.11785 D60 -2.04342 0.00046 0.00000 0.03041 0.03046 -2.01296 D61 -0.01124 0.00004 0.00000 0.02093 0.02092 0.00968 D62 -0.00957 0.00045 0.00000 0.00065 0.00081 -0.00876 D63 -1.75502 -0.00044 0.00000 -0.07527 -0.07506 -1.83008 D64 1.87943 -0.00026 0.00000 -0.07850 -0.07825 1.80118 D65 1.74722 0.00032 0.00000 0.00204 0.00196 1.74918 D66 0.00177 -0.00058 0.00000 -0.07388 -0.07391 -0.07214 D67 -2.64696 -0.00040 0.00000 -0.07711 -0.07710 -2.72406 D68 -1.88204 0.00069 0.00000 0.05191 0.05189 -1.83015 D69 2.65570 -0.00020 0.00000 -0.02401 -0.02398 2.63171 D70 0.00696 -0.00003 0.00000 -0.02724 -0.02717 -0.02021 D71 1.16215 -0.00218 0.00000 0.20696 0.20687 1.36902 D72 -1.96569 -0.00309 0.00000 0.14141 0.14092 -1.82476 D73 -0.49229 0.00106 0.00000 0.24990 0.24959 -0.24270 D74 2.66306 0.00015 0.00000 0.18434 0.18364 2.84671 D75 3.10290 0.00160 0.00000 0.19566 0.19607 -2.98421 D76 -0.02493 0.00069 0.00000 0.13010 0.13012 0.10519 D77 -1.15405 0.00080 0.00000 -0.12045 -0.11962 -1.27367 D78 1.98296 0.00133 0.00000 -0.08631 -0.08528 1.89768 D79 -3.12390 -0.00117 0.00000 -0.11794 -0.11855 3.04073 D80 0.01311 -0.00064 0.00000 -0.08380 -0.08421 -0.07110 D81 0.46926 0.00023 0.00000 -0.11882 -0.11858 0.35068 D82 -2.67691 0.00077 0.00000 -0.08468 -0.08425 -2.76115 D83 0.03325 -0.00114 0.00000 -0.18330 -0.18293 -0.14967 D84 -3.09744 -0.00186 0.00000 -0.23518 -0.23524 2.95051 D85 -0.02872 0.00109 0.00000 0.16520 0.16549 0.13677 D86 3.10924 0.00151 0.00000 0.19228 0.19291 -2.98104 Item Value Threshold Converged? Maximum Force 0.032622 0.000450 NO RMS Force 0.003061 0.000300 NO Maximum Displacement 0.394218 0.001800 NO RMS Displacement 0.064876 0.001200 NO Predicted change in Energy=-5.286525D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.148059 1.401904 -0.216388 2 1 0 1.038794 2.499101 -0.140865 3 6 0 0.737987 0.754599 -1.386596 4 1 0 0.284692 1.321828 -2.213480 5 6 0 0.725116 -0.666603 -1.394468 6 1 0 0.241704 -1.216803 -2.215594 7 6 0 1.137473 -1.322587 -0.237480 8 1 0 0.964895 -2.404447 -0.116483 9 6 0 2.198571 -0.732730 0.622195 10 1 0 2.085246 -1.110586 1.674315 11 1 0 3.191536 -1.116060 0.256234 12 6 0 2.211482 0.787100 0.633012 13 1 0 2.116522 1.147961 1.692558 14 1 0 3.205501 1.163069 0.263512 15 6 0 -0.463407 -0.615100 0.996591 16 1 0 -0.095600 -1.277155 1.782428 17 6 0 -0.415808 0.794361 0.964030 18 1 0 -0.054925 1.456785 1.757212 19 6 0 -1.598498 -1.029466 0.128885 20 6 0 -1.510625 1.239306 0.048496 21 8 0 -2.167937 -2.086386 -0.091332 22 8 0 -1.970154 2.324927 -0.267832 23 8 0 -2.123902 0.108061 -0.516317 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105207 0.000000 3 C 1.398768 2.164629 0.000000 4 H 2.177198 2.500074 1.100437 0.000000 5 C 2.417741 3.419297 1.421281 2.195133 0.000000 6 H 3.417006 4.329872 2.195440 2.538995 1.100298 7 C 2.724593 3.824182 2.407230 3.409507 1.392471 8 H 3.812065 4.904166 3.412367 4.329573 2.170448 9 C 2.522589 3.517396 2.894943 3.990638 2.498474 10 H 3.281110 4.173701 3.829255 4.926822 3.385927 11 H 3.277089 4.226272 3.495448 4.526868 3.001676 12 C 1.493430 2.214730 2.500212 3.478645 2.903999 13 H 2.155570 2.519626 3.396511 4.317750 3.841664 14 H 2.126126 2.577425 2.996386 3.832991 3.499843 15 C 2.852446 3.639871 2.999834 3.823074 2.670656 16 H 3.566414 4.387028 3.855594 4.781904 3.337516 17 C 2.051384 2.498560 2.618830 3.296284 2.999772 18 H 2.311986 2.425972 3.317425 3.987473 3.879475 19 C 3.684339 4.413486 3.307376 3.815974 2.802045 20 C 2.676790 2.849996 2.711215 2.889032 3.273097 21 O 4.814523 5.595736 4.265360 4.704765 3.476162 22 O 3.252364 3.016658 3.324393 3.142623 4.181272 23 O 3.531249 3.982548 3.060361 3.186678 3.080285 6 7 8 9 10 6 H 0.000000 7 C 2.174058 0.000000 8 H 2.517891 1.102200 0.000000 9 C 3.480906 1.487582 2.205049 0.000000 10 H 4.305963 2.144336 2.477139 1.123643 0.000000 11 H 3.849882 2.122636 2.599383 1.125545 1.798572 12 C 4.001276 2.522307 3.507377 1.519923 2.168285 13 H 4.937682 3.284386 4.149516 2.165504 2.258838 14 H 4.538044 3.272035 4.229880 2.176376 2.900835 15 C 3.343256 2.141562 2.545730 2.690750 2.683365 16 H 4.012679 2.366973 2.449755 2.627881 2.189869 17 C 3.819308 2.887521 3.647769 3.046938 3.223135 18 H 4.797838 3.622916 4.411336 3.340731 3.343442 19 C 2.986306 2.775911 2.919206 3.840461 3.995611 20 C 3.772165 3.695605 4.408214 4.239833 4.592991 21 O 3.327918 3.395657 3.149037 4.626867 4.707362 22 O 4.607596 4.791933 5.568159 5.245920 5.658706 23 O 3.199828 3.572265 4.001654 4.548287 4.899071 11 12 13 14 15 11 H 0.000000 12 C 2.173589 0.000000 13 H 2.888681 1.123333 0.000000 14 H 2.279184 1.125147 1.796740 0.000000 15 C 3.762672 3.041938 3.201373 4.142484 0.000000 16 H 3.627739 3.302262 3.283710 4.377107 1.091392 17 C 4.142900 2.648071 2.658662 3.706825 1.410640 18 H 4.405903 2.617042 2.194251 3.598304 2.244574 19 C 4.792510 4.250883 4.581227 5.282399 1.487631 20 C 5.263195 3.794763 3.983401 4.721640 2.331174 21 O 5.457681 5.287807 5.656841 6.289571 2.500736 22 O 6.225599 4.545603 4.682873 5.331007 3.537345 23 O 5.509011 4.536255 4.893028 5.488508 2.359894 16 17 18 19 20 16 H 0.000000 17 C 2.250218 0.000000 18 H 2.734359 1.094614 0.000000 19 C 2.248167 2.328641 3.348957 0.000000 20 C 3.367697 1.494926 2.255231 2.271896 0.000000 21 O 2.908678 3.533050 4.520618 1.220587 3.392909 22 O 4.548902 2.505216 2.919344 3.398156 1.220575 23 O 3.364083 2.362207 3.356882 1.409362 1.405289 21 22 23 21 O 0.000000 22 O 4.419270 0.000000 23 O 2.235653 2.236041 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 1.244618 -1.349253 0.241201 2 1 0 1.132315 -2.441752 0.117434 3 6 0 0.742083 -0.738312 1.394788 4 1 0 0.214827 -1.328572 2.159350 5 6 0 0.741388 0.681800 1.452422 6 1 0 0.194681 1.208770 2.248707 7 6 0 1.256810 1.372771 0.358862 8 1 0 1.104930 2.460192 0.262464 9 6 0 2.382005 0.800571 -0.428174 10 1 0 2.362233 1.216263 -1.471909 11 1 0 3.343552 1.158928 0.034274 12 6 0 2.382103 -0.717999 -0.492269 13 1 0 2.374608 -1.040483 -1.568292 14 1 0 3.337560 -1.118561 -0.053398 15 6 0 -0.239294 0.728095 -1.031229 16 1 0 0.200142 1.412710 -1.758783 17 6 0 -0.207342 -0.682114 -1.045234 18 1 0 0.213893 -1.320735 -1.828116 19 6 0 -1.440476 1.125532 -0.248763 20 6 0 -1.380215 -1.145556 -0.242494 21 8 0 -2.017079 2.180888 -0.039991 22 8 0 -1.874807 -2.235956 -0.005405 23 8 0 -2.029216 -0.027428 0.308347 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2650640 0.8956158 0.6718210 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 471.9663615803 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: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\extended\opt ts endo am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999797 -0.008128 0.014777 -0.011061 Ang= -2.31 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) = -0.484165824245E-01 A.U. after 15 cycles NFock= 14 Conv=0.75D-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 -0.000607577 -0.003593386 0.003976635 2 1 0.000276145 -0.000851028 0.000202570 3 6 0.001745806 -0.033237904 -0.006994342 4 1 0.000528764 -0.001355025 0.000149388 5 6 0.000007966 0.034073578 -0.004657153 6 1 0.001144506 0.001413061 -0.000187256 7 6 -0.005025290 0.001687291 0.006212434 8 1 0.000605835 -0.000742587 -0.001557180 9 6 0.003985253 -0.001304367 0.001380449 10 1 0.000619023 -0.000614645 0.000107437 11 1 0.000296460 0.000540467 -0.000597724 12 6 0.003119937 0.002320668 -0.000384653 13 1 -0.000030772 0.001119902 -0.000272618 14 1 0.000353315 -0.000957173 -0.000695469 15 6 0.003443368 -0.010303531 -0.005312995 16 1 -0.003013938 0.001796493 0.003872109 17 6 0.002519143 0.012110988 -0.004409559 18 1 -0.004078911 -0.001653436 0.003778090 19 6 -0.001015762 -0.001127298 0.002996543 20 6 -0.002112194 0.001056697 0.004452383 21 8 0.001268414 -0.000968518 -0.002485459 22 8 0.000666681 0.000689584 -0.001786786 23 8 -0.004696171 -0.000099828 0.002213159 ------------------------------------------------------------------- Cartesian Forces: Max 0.034073578 RMS 0.006527696 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030552012 RMS 0.002980326 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 --- -0.08430 0.00049 0.00201 0.00294 0.00718 Eigenvalues --- 0.00898 0.01120 0.01509 0.01704 0.02055 Eigenvalues --- 0.02434 0.02694 0.03016 0.03189 0.03279 Eigenvalues --- 0.03423 0.03627 0.03645 0.03681 0.03816 Eigenvalues --- 0.03894 0.04179 0.04298 0.04752 0.04884 Eigenvalues --- 0.05792 0.06058 0.06598 0.06929 0.07046 Eigenvalues --- 0.08461 0.09342 0.09487 0.09562 0.09807 Eigenvalues --- 0.13494 0.15174 0.16423 0.17272 0.20163 Eigenvalues --- 0.26381 0.28897 0.29924 0.30201 0.32051 Eigenvalues --- 0.32294 0.32372 0.33160 0.33537 0.33566 Eigenvalues --- 0.34261 0.34921 0.36247 0.36391 0.37407 Eigenvalues --- 0.38586 0.41242 0.42173 0.57001 0.60460 Eigenvalues --- 0.75022 1.18727 1.19549 Eigenvectors required to have negative eigenvalues: R4 R11 R6 D69 D33 1 -0.59282 -0.55411 -0.19550 -0.13389 -0.12654 D3 D67 D30 D4 D82 1 0.12565 0.11715 -0.11119 0.10925 0.10703 RFO step: Lambda0=8.390500343D-04 Lambda=-6.44447310D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04512051 RMS(Int)= 0.00109922 Iteration 2 RMS(Cart)= 0.00157814 RMS(Int)= 0.00032422 Iteration 3 RMS(Cart)= 0.00000150 RMS(Int)= 0.00032422 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00032422 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08854 -0.00086 0.00000 -0.00596 -0.00596 2.08258 R2 2.64329 0.00649 0.00000 -0.00358 -0.00373 2.63956 R3 2.82217 0.00008 0.00000 -0.00317 -0.00350 2.81867 R4 3.87655 0.00419 0.00000 0.21411 0.21414 4.09070 R5 2.07952 -0.00103 0.00000 0.00016 0.00016 2.07969 R6 2.68583 -0.03055 0.00000 -0.05708 -0.05747 2.62837 R7 2.07926 -0.00107 0.00000 0.00039 0.00039 2.07966 R8 2.63139 0.00644 0.00000 0.00635 0.00614 2.63753 R9 2.08286 0.00046 0.00000 0.00087 0.00087 2.08373 R10 2.81112 0.00241 0.00000 0.00722 0.00725 2.81838 R11 4.04697 0.00104 0.00000 0.02027 0.02068 4.06764 R12 2.12338 0.00024 0.00000 -0.00155 -0.00155 2.12183 R13 2.12697 0.00027 0.00000 0.00038 0.00038 2.12735 R14 2.87224 -0.00202 0.00000 0.00504 0.00468 2.87692 R15 2.12279 0.00011 0.00000 -0.00135 -0.00135 2.12145 R16 2.12622 0.00022 0.00000 0.00140 0.00140 2.12762 R17 2.06243 0.00068 0.00000 0.00309 0.00309 2.06553 R18 2.66572 0.00685 0.00000 0.00718 0.00773 2.67345 R19 2.81122 0.00075 0.00000 0.00076 0.00096 2.81218 R20 2.06852 0.00039 0.00000 -0.00281 -0.00281 2.06571 R21 2.82500 0.00074 0.00000 -0.00515 -0.00547 2.81953 R22 2.30658 0.00070 0.00000 0.00037 0.00037 2.30695 R23 2.66331 0.00121 0.00000 -0.00261 -0.00229 2.66102 R24 2.30655 0.00083 0.00000 0.00032 0.00032 2.30687 R25 2.65561 0.00181 0.00000 0.00689 0.00690 2.66252 A1 2.08013 0.00124 0.00000 0.00762 0.00716 2.08730 A2 2.02664 -0.00141 0.00000 -0.00198 -0.00209 2.02455 A3 1.75110 -0.00206 0.00000 -0.03315 -0.03275 1.71835 A4 2.08756 -0.00088 0.00000 0.00542 0.00566 2.09322 A5 1.69194 0.00070 0.00000 -0.00421 -0.00447 1.68747 A6 1.66458 0.00369 0.00000 0.01244 0.01225 1.67682 A7 2.10698 -0.00009 0.00000 -0.00166 -0.00160 2.10538 A8 2.06012 0.00234 0.00000 0.00073 0.00064 2.06076 A9 2.10312 -0.00221 0.00000 0.00054 0.00052 2.10364 A10 2.10381 -0.00241 0.00000 -0.00083 -0.00080 2.10301 A11 2.05306 0.00267 0.00000 0.00672 0.00656 2.05961 A12 2.11135 -0.00011 0.00000 -0.00412 -0.00408 2.10727 A13 2.10278 0.00109 0.00000 -0.00717 -0.00734 2.09544 A14 2.09972 -0.00130 0.00000 -0.00473 -0.00477 2.09495 A15 1.67277 0.00057 0.00000 0.01695 0.01688 1.68965 A16 2.02356 -0.00069 0.00000 0.00104 0.00073 2.02429 A17 1.71526 -0.00158 0.00000 -0.01024 -0.01002 1.70524 A18 1.64006 0.00348 0.00000 0.02351 0.02340 1.66346 A19 1.91329 0.00080 0.00000 0.00496 0.00492 1.91820 A20 1.88214 0.00096 0.00000 -0.00079 -0.00089 1.88125 A21 1.98960 -0.00270 0.00000 -0.01105 -0.01094 1.97866 A22 1.85344 -0.00043 0.00000 0.00235 0.00239 1.85582 A23 1.90758 0.00176 0.00000 0.01064 0.01055 1.91813 A24 1.91280 -0.00026 0.00000 -0.00542 -0.00544 1.90736 A25 1.98401 -0.00189 0.00000 -0.00650 -0.00680 1.97720 A26 1.92199 0.00010 0.00000 0.00171 0.00184 1.92383 A27 1.88046 0.00078 0.00000 -0.00352 -0.00356 1.87690 A28 1.90415 0.00177 0.00000 0.01226 0.01225 1.91640 A29 1.91697 -0.00053 0.00000 -0.00749 -0.00735 1.90961 A30 1.85156 -0.00015 0.00000 0.00394 0.00393 1.85549 A31 1.53338 0.00129 0.00000 -0.00422 -0.00438 1.52900 A32 1.86665 -0.00179 0.00000 0.02375 0.02419 1.89085 A33 1.71353 0.00209 0.00000 0.02137 0.02120 1.73473 A34 2.22857 0.00056 0.00000 -0.01707 -0.01700 2.21157 A35 2.10384 -0.00072 0.00000 -0.00551 -0.00557 2.09827 A36 1.86564 -0.00053 0.00000 0.00539 0.00443 1.87007 A37 1.91232 -0.00389 0.00000 -0.05574 -0.05529 1.85702 A38 1.55720 0.00260 0.00000 0.02327 0.02228 1.57947 A39 1.68882 0.00358 0.00000 0.06242 0.06212 1.75094 A40 2.21312 0.00050 0.00000 -0.01412 -0.01414 2.19899 A41 1.86169 -0.00076 0.00000 -0.00473 -0.00389 1.85781 A42 2.10030 -0.00086 0.00000 0.00692 0.00566 2.10596 A43 2.34955 0.00019 0.00000 0.00122 0.00113 2.35069 A44 1.90356 0.00038 0.00000 -0.00220 -0.00200 1.90156 A45 2.02905 -0.00058 0.00000 0.00089 0.00078 2.02982 A46 2.34503 0.00019 0.00000 0.00328 0.00357 2.34860 A47 1.90303 0.00033 0.00000 0.00389 0.00329 1.90633 A48 2.03479 -0.00051 0.00000 -0.00718 -0.00689 2.02790 A49 1.87867 0.00085 0.00000 0.00265 0.00262 1.88130 D1 -0.03073 -0.00020 0.00000 0.02907 0.02923 -0.00150 D2 -3.00084 -0.00027 0.00000 0.03161 0.03201 -2.96884 D3 -2.71520 0.00270 0.00000 0.00281 0.00277 -2.71242 D4 0.59788 0.00263 0.00000 0.00535 0.00555 0.60342 D5 1.81856 -0.00185 0.00000 -0.01048 -0.01020 1.80836 D6 -1.15155 -0.00192 0.00000 -0.00793 -0.00742 -1.15898 D7 3.01334 0.00127 0.00000 -0.03094 -0.03100 2.98234 D8 0.87073 0.00023 0.00000 -0.04359 -0.04350 0.82723 D9 -1.14131 -0.00007 0.00000 -0.04721 -0.04715 -1.18847 D10 -0.57183 -0.00087 0.00000 -0.00309 -0.00319 -0.57502 D11 -2.71443 -0.00191 0.00000 -0.01574 -0.01569 -2.73012 D12 1.55670 -0.00222 0.00000 -0.01936 -0.01934 1.53736 D13 1.19325 0.00197 0.00000 0.00055 0.00017 1.19342 D14 -0.94935 0.00093 0.00000 -0.01209 -0.01233 -0.96168 D15 -2.96140 0.00063 0.00000 -0.01572 -0.01598 -2.97738 D16 3.13447 -0.00089 0.00000 0.00893 0.00856 -3.14016 D17 -0.89508 -0.00023 0.00000 -0.01127 -0.01167 -0.90675 D18 1.20752 -0.00057 0.00000 0.00210 0.00336 1.21087 D19 1.01508 -0.00186 0.00000 0.01058 0.01018 1.02526 D20 -3.01446 -0.00121 0.00000 -0.00962 -0.01005 -3.02451 D21 -0.91187 -0.00155 0.00000 0.00375 0.00497 -0.90690 D22 -1.09248 -0.00183 0.00000 0.00334 0.00278 -1.08970 D23 1.16116 -0.00117 0.00000 -0.01686 -0.01745 1.14371 D24 -3.01944 -0.00151 0.00000 -0.00349 -0.00242 -3.02186 D25 2.94594 0.00070 0.00000 0.01851 0.01838 2.96432 D26 -0.01238 -0.00022 0.00000 0.00821 0.00830 -0.00409 D27 -0.02457 0.00041 0.00000 0.02127 0.02137 -0.00320 D28 -2.98289 -0.00050 0.00000 0.01097 0.01128 -2.97161 D29 2.93355 0.00095 0.00000 0.01602 0.01575 2.94930 D30 -0.57907 -0.00199 0.00000 -0.01770 -0.01786 -0.59692 D31 1.13258 0.00220 0.00000 0.01925 0.01890 1.15148 D32 -0.02394 0.00028 0.00000 0.00530 0.00527 -0.01867 D33 2.74663 -0.00265 0.00000 -0.02843 -0.02833 2.71830 D34 -1.82491 0.00153 0.00000 0.00853 0.00842 -1.81649 D35 2.70547 0.00154 0.00000 0.02138 0.02135 2.72681 D36 -1.56709 0.00198 0.00000 0.02632 0.02627 -1.54082 D37 0.56099 0.00056 0.00000 0.01158 0.01167 0.57267 D38 -0.79100 -0.00089 0.00000 -0.01249 -0.01254 -0.80354 D39 1.21962 -0.00045 0.00000 -0.00755 -0.00761 1.21201 D40 -2.93548 -0.00187 0.00000 -0.02229 -0.02221 -2.95769 D41 0.97526 -0.00101 0.00000 -0.01186 -0.01169 0.96356 D42 2.98588 -0.00058 0.00000 -0.00691 -0.00677 2.97911 D43 -1.16922 -0.00199 0.00000 -0.02166 -0.02137 -1.19059 D44 3.02750 0.00163 0.00000 0.02922 0.02895 3.05644 D45 -1.00570 0.00235 0.00000 0.01424 0.01403 -0.99168 D46 0.92342 0.00208 0.00000 0.03452 0.03433 0.95775 D47 0.89792 0.00070 0.00000 0.03479 0.03476 0.93269 D48 -3.13528 0.00142 0.00000 0.01981 0.01984 -3.11543 D49 -1.20615 0.00115 0.00000 0.04009 0.04014 -1.16601 D50 -1.14323 0.00096 0.00000 0.03062 0.03099 -1.11225 D51 1.10675 0.00167 0.00000 0.01564 0.01607 1.12282 D52 3.03588 0.00141 0.00000 0.03592 0.03636 3.07224 D53 0.00675 0.00003 0.00000 -0.00590 -0.00598 0.00076 D54 2.15913 0.00017 0.00000 0.00097 0.00082 2.15995 D55 -2.10142 0.00070 0.00000 0.00849 0.00836 -2.09306 D56 -2.14084 -0.00044 0.00000 -0.01263 -0.01259 -2.15343 D57 0.01154 -0.00030 0.00000 -0.00575 -0.00578 0.00576 D58 2.03418 0.00023 0.00000 0.00177 0.00175 2.03594 D59 2.11785 -0.00077 0.00000 -0.01843 -0.01835 2.09949 D60 -2.01296 -0.00063 0.00000 -0.01156 -0.01155 -2.02451 D61 0.00968 -0.00010 0.00000 -0.00404 -0.00401 0.00567 D62 -0.00876 -0.00016 0.00000 -0.01116 -0.01064 -0.01940 D63 -1.83008 -0.00064 0.00000 0.01301 0.01299 -1.81709 D64 1.80118 0.00202 0.00000 0.03544 0.03568 1.83686 D65 1.74918 0.00033 0.00000 -0.00458 -0.00432 1.74486 D66 -0.07214 -0.00016 0.00000 0.01959 0.01931 -0.05283 D67 -2.72406 0.00251 0.00000 0.04202 0.04200 -2.68206 D68 -1.83015 -0.00158 0.00000 -0.04643 -0.04612 -1.87628 D69 2.63171 -0.00207 0.00000 -0.02226 -0.02249 2.60922 D70 -0.02021 0.00060 0.00000 0.00017 0.00020 -0.02001 D71 1.36902 0.00012 0.00000 -0.05152 -0.05197 1.31705 D72 -1.82476 -0.00018 0.00000 -0.05365 -0.05423 -1.87899 D73 -0.24270 -0.00252 0.00000 -0.05839 -0.05842 -0.30112 D74 2.84671 -0.00283 0.00000 -0.06052 -0.06068 2.78603 D75 -2.98421 -0.00116 0.00000 -0.01637 -0.01618 -3.00039 D76 0.10519 -0.00147 0.00000 -0.01850 -0.01844 0.08675 D77 -1.27367 -0.00212 0.00000 -0.02021 -0.01993 -1.29361 D78 1.89768 -0.00256 0.00000 -0.01937 -0.01903 1.87865 D79 3.04073 0.00091 0.00000 0.01751 0.01730 3.05804 D80 -0.07110 0.00047 0.00000 0.01834 0.01821 -0.05290 D81 0.35068 0.00291 0.00000 0.04500 0.04502 0.39570 D82 -2.76115 0.00247 0.00000 0.04584 0.04592 -2.71523 D83 -0.14967 0.00165 0.00000 0.03029 0.03004 -0.11963 D84 2.95051 0.00143 0.00000 0.02863 0.02828 2.97879 D85 0.13677 -0.00129 0.00000 -0.02947 -0.02940 0.10737 D86 -2.98104 -0.00165 0.00000 -0.02896 -0.02885 -3.00988 Item Value Threshold Converged? Maximum Force 0.030552 0.000450 NO RMS Force 0.002980 0.000300 NO Maximum Displacement 0.234117 0.001800 NO RMS Displacement 0.046484 0.001200 NO Predicted change in Energy=-3.129885D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.212114 1.398037 -0.246747 2 1 0 1.098866 2.491278 -0.166024 3 6 0 0.804241 0.746549 -1.413040 4 1 0 0.370262 1.314343 -2.249952 5 6 0 0.763812 -0.643718 -1.406203 6 1 0 0.294524 -1.192842 -2.236471 7 6 0 1.138241 -1.304538 -0.235241 8 1 0 0.949152 -2.385400 -0.126407 9 6 0 2.213479 -0.738958 0.629813 10 1 0 2.094485 -1.113447 1.681637 11 1 0 3.198464 -1.139920 0.260580 12 6 0 2.255887 0.782835 0.623237 13 1 0 2.164134 1.170382 1.672840 14 1 0 3.258872 1.127612 0.245390 15 6 0 -0.489567 -0.602488 0.985676 16 1 0 -0.113499 -1.252183 1.780146 17 6 0 -0.477394 0.812134 0.973180 18 1 0 -0.129164 1.458748 1.782839 19 6 0 -1.633441 -1.038895 0.139707 20 6 0 -1.603735 1.236442 0.091435 21 8 0 -2.170233 -2.110628 -0.091707 22 8 0 -2.094043 2.311778 -0.214291 23 8 0 -2.218733 0.093956 -0.457765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102051 0.000000 3 C 1.396795 2.164701 0.000000 4 H 2.174523 2.501758 1.100523 0.000000 5 C 2.390413 3.387994 1.390871 2.168133 0.000000 6 H 3.393174 4.301913 2.167738 2.508365 1.100506 7 C 2.703608 3.796651 2.388665 3.392254 1.395718 8 H 3.794473 4.879136 3.389030 4.304957 2.169259 9 C 2.517506 3.508581 2.892392 3.988301 2.501193 10 H 3.287065 4.171229 3.834233 4.931988 3.395010 11 H 3.262543 4.216147 3.477365 4.508315 2.991974 12 C 1.491578 2.209164 2.501003 3.477542 2.894817 13 H 2.154758 2.502196 3.398764 4.315901 3.838276 14 H 2.122392 2.587368 2.986773 3.821736 3.477167 15 C 2.901152 3.663457 3.040999 3.857828 2.700693 16 H 3.590154 4.389864 3.877320 4.802372 3.360464 17 C 2.164704 2.569418 2.709416 3.370358 3.053123 18 H 2.433502 2.524330 3.404720 4.066164 3.922724 19 C 3.766320 4.474493 3.397223 3.906793 2.879726 20 C 2.840684 2.990810 2.881282 3.063466 3.373900 21 O 4.875966 5.645359 4.330921 4.779390 3.533886 22 O 3.430255 3.198315 3.505281 3.348372 4.280531 23 O 3.676393 4.103502 3.236788 3.377007 3.215474 6 7 8 9 10 6 H 0.000000 7 C 2.174685 0.000000 8 H 2.510598 1.102662 0.000000 9 C 3.479078 1.491421 2.209335 0.000000 10 H 4.312509 2.150661 2.489714 1.122824 0.000000 11 H 3.830265 2.125431 2.600074 1.125744 1.799687 12 C 3.991012 2.518580 3.508167 1.522399 2.177647 13 H 4.935887 3.289142 4.166180 2.176217 2.284907 14 H 4.509047 3.262428 4.220698 2.173641 2.905331 15 C 3.368315 2.152503 2.546648 2.729784 2.724476 16 H 4.037724 2.373052 2.459339 2.646033 2.214531 17 C 3.862336 2.924185 3.669924 3.124834 3.290036 18 H 4.833766 3.648933 4.425546 3.412822 3.401624 19 C 3.063816 2.809514 2.924667 3.889596 4.034915 20 C 3.863153 3.752562 4.436488 4.331648 4.661282 21 O 3.393726 3.408282 3.131656 4.649624 4.725140 22 O 4.698598 4.850344 5.597521 5.345489 5.733278 23 O 3.337080 3.643429 4.036396 4.639081 4.963740 11 12 13 14 15 11 H 0.000000 12 C 2.171856 0.000000 13 H 2.898588 1.122621 0.000000 14 H 2.268387 1.125886 1.799416 0.000000 15 C 3.796863 3.096449 3.264566 4.194290 0.000000 16 H 3.645652 3.330724 3.326852 4.403611 1.093030 17 C 4.222587 2.755747 2.756000 3.819541 1.414729 18 H 4.488146 2.736787 2.313973 3.735263 2.239208 19 C 4.834472 4.321964 4.653275 5.351602 1.488140 20 C 5.360673 3.922404 4.086813 4.866261 2.328669 21 O 5.467110 5.336086 5.715364 6.330484 2.501975 22 O 6.336430 4.686257 4.795427 5.501569 3.536553 23 O 5.602186 4.654604 4.990761 5.618454 2.357662 16 17 18 19 20 16 H 0.000000 17 C 2.246112 0.000000 18 H 2.710978 1.093126 0.000000 19 C 2.246498 2.336113 3.346782 0.000000 20 C 3.356457 1.492030 2.254912 2.276043 0.000000 21 O 2.910484 3.541500 4.518886 1.220783 3.399609 22 O 4.538960 2.504511 2.928641 3.400659 1.220745 23 O 3.354452 2.365511 3.353992 1.408152 1.408942 21 22 23 21 O 0.000000 22 O 4.424761 0.000000 23 O 2.235295 2.234628 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 1.318756 -1.356015 0.264315 2 1 0 1.192312 -2.444660 0.148631 3 6 0 0.852946 -0.726532 1.420952 4 1 0 0.360402 -1.307052 2.215651 5 6 0 0.836185 0.663978 1.447881 6 1 0 0.327419 1.200651 2.262898 7 6 0 1.290774 1.346901 0.318724 8 1 0 1.126564 2.433404 0.227022 9 6 0 2.406127 0.783625 -0.495552 10 1 0 2.356360 1.186356 -1.542484 11 1 0 3.373877 1.157261 -0.058340 12 6 0 2.422686 -0.738378 -0.526044 13 1 0 2.387268 -1.097870 -1.588959 14 1 0 3.395453 -1.110667 -0.098558 15 6 0 -0.272772 0.705273 -1.014283 16 1 0 0.160807 1.367649 -1.767929 17 6 0 -0.284956 -0.709207 -1.037872 18 1 0 0.100129 -1.341636 -1.842027 19 6 0 -1.457643 1.141163 -0.226476 20 6 0 -1.468814 -1.134834 -0.235703 21 8 0 -1.989341 2.216373 0.000531 22 8 0 -1.994352 -2.208369 0.012391 23 8 0 -2.096347 0.004585 0.305634 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2620090 0.8536610 0.6497475 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 468.5520729188 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: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\extended\opt ts endo am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999920 0.002745 -0.010418 0.006581 Ang= 1.45 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) = -0.505632156178E-01 A.U. after 15 cycles NFock= 14 Conv=0.36D-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 -0.001240472 0.000958453 0.000911902 2 1 -0.000623664 0.000190814 0.000601876 3 6 0.000182970 0.004524034 0.001110440 4 1 0.000169416 0.000172011 -0.000137000 5 6 0.000158129 -0.004068195 0.000209775 6 1 0.000217259 -0.000284018 -0.000146876 7 6 -0.000785491 -0.000672103 0.001370684 8 1 0.000215146 -0.000063496 -0.000628292 9 6 -0.000480172 -0.000138326 -0.000067420 10 1 0.000136367 0.000014294 -0.000037641 11 1 -0.000158090 0.000089463 -0.000387363 12 6 -0.001867994 0.000060667 0.000121646 13 1 -0.000589167 0.000249204 -0.000252066 14 1 -0.000070956 -0.000327783 -0.000269858 15 6 0.002490471 0.001000482 -0.000526249 16 1 -0.001353141 0.001339737 0.001743800 17 6 0.001244147 -0.004755426 -0.003908031 18 1 0.000908563 -0.000162090 -0.001295431 19 6 -0.000302637 0.000316556 0.001186708 20 6 0.001657283 0.001213565 0.000973484 21 8 0.001591272 -0.000191312 -0.001927227 22 8 0.001033610 -0.000267539 -0.001042678 23 8 -0.002532850 0.000801008 0.002395816 ------------------------------------------------------------------- Cartesian Forces: Max 0.004755426 RMS 0.001398018 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004354255 RMS 0.000754639 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 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08379 0.00187 0.00218 0.00261 0.00881 Eigenvalues --- 0.00901 0.01171 0.01542 0.01705 0.02004 Eigenvalues --- 0.02465 0.02870 0.03022 0.03208 0.03407 Eigenvalues --- 0.03467 0.03639 0.03651 0.03763 0.03890 Eigenvalues --- 0.03917 0.04174 0.04333 0.04760 0.05285 Eigenvalues --- 0.06024 0.06581 0.06781 0.06994 0.07054 Eigenvalues --- 0.08468 0.09373 0.09515 0.09599 0.09856 Eigenvalues --- 0.13535 0.15237 0.16470 0.17326 0.20222 Eigenvalues --- 0.26410 0.28955 0.29945 0.30650 0.32062 Eigenvalues --- 0.32294 0.32375 0.33367 0.33547 0.33674 Eigenvalues --- 0.34287 0.35113 0.36248 0.36394 0.37518 Eigenvalues --- 0.39168 0.41289 0.42329 0.57079 0.60513 Eigenvalues --- 0.75050 1.18734 1.19562 Eigenvectors required to have negative eigenvalues: R4 R11 R6 D69 D3 1 0.57566 0.56127 0.20164 0.13872 -0.12921 D33 D67 D30 D4 R18 1 0.12882 -0.11585 0.11282 -0.11194 -0.10885 RFO step: Lambda0=1.191543253D-05 Lambda=-2.68605043D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03908601 RMS(Int)= 0.00269420 Iteration 2 RMS(Cart)= 0.00335810 RMS(Int)= 0.00058057 Iteration 3 RMS(Cart)= 0.00001985 RMS(Int)= 0.00058029 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00058029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08258 0.00030 0.00000 -0.00126 -0.00126 2.08132 R2 2.63956 -0.00112 0.00000 -0.01500 -0.01500 2.62456 R3 2.81867 -0.00157 0.00000 -0.00458 -0.00419 2.81449 R4 4.09070 -0.00384 0.00000 0.04949 0.04975 4.14045 R5 2.07969 0.00013 0.00000 -0.00010 -0.00010 2.07958 R6 2.62837 0.00435 0.00000 0.02753 0.02743 2.65579 R7 2.07966 0.00016 0.00000 0.00005 0.00005 2.07970 R8 2.63753 -0.00011 0.00000 -0.00373 -0.00382 2.63370 R9 2.08373 -0.00004 0.00000 0.00034 0.00034 2.08406 R10 2.81838 -0.00097 0.00000 -0.00330 -0.00348 2.81490 R11 4.06764 -0.00063 0.00000 -0.09964 -0.10001 3.96764 R12 2.12183 -0.00005 0.00000 -0.00158 -0.00158 2.12025 R13 2.12735 -0.00004 0.00000 0.00028 0.00028 2.12763 R14 2.87692 0.00015 0.00000 0.00319 0.00345 2.88037 R15 2.12145 -0.00010 0.00000 -0.00093 -0.00093 2.12052 R16 2.12762 -0.00007 0.00000 0.00101 0.00101 2.12863 R17 2.06553 0.00001 0.00000 0.00312 0.00312 2.06865 R18 2.67345 -0.00233 0.00000 -0.02259 -0.02259 2.65086 R19 2.81218 -0.00026 0.00000 0.00916 0.00901 2.82119 R20 2.06571 -0.00077 0.00000 -0.00154 -0.00154 2.06417 R21 2.81953 -0.00159 0.00000 -0.01081 -0.01055 2.80898 R22 2.30695 -0.00017 0.00000 -0.00148 -0.00148 2.30547 R23 2.66102 0.00056 0.00000 -0.00047 -0.00074 2.66028 R24 2.30687 -0.00039 0.00000 -0.00131 -0.00131 2.30556 R25 2.66252 -0.00030 0.00000 0.00360 0.00358 2.66609 A1 2.08730 0.00007 0.00000 0.01856 0.01791 2.10521 A2 2.02455 0.00010 0.00000 0.01141 0.01035 2.03490 A3 1.71835 0.00033 0.00000 -0.01684 -0.01671 1.70164 A4 2.09322 0.00005 0.00000 -0.00187 -0.00271 2.09051 A5 1.68747 0.00049 0.00000 -0.01135 -0.01138 1.67609 A6 1.67682 -0.00137 0.00000 -0.03985 -0.03985 1.63697 A7 2.10538 0.00017 0.00000 0.00488 0.00470 2.11008 A8 2.06076 -0.00051 0.00000 0.00048 0.00077 2.06153 A9 2.10364 0.00034 0.00000 -0.00424 -0.00440 2.09924 A10 2.10301 0.00034 0.00000 -0.00313 -0.00331 2.09970 A11 2.05961 -0.00033 0.00000 0.00576 0.00593 2.06555 A12 2.10727 -0.00003 0.00000 -0.00046 -0.00056 2.10671 A13 2.09544 -0.00021 0.00000 -0.01046 -0.01079 2.08465 A14 2.09495 -0.00010 0.00000 -0.01088 -0.01103 2.08392 A15 1.68965 0.00034 0.00000 0.02429 0.02447 1.71412 A16 2.02429 0.00031 0.00000 0.01122 0.01133 2.03562 A17 1.70524 0.00078 0.00000 0.00606 0.00626 1.71150 A18 1.66346 -0.00114 0.00000 -0.00507 -0.00526 1.65820 A19 1.91820 -0.00007 0.00000 0.00663 0.00672 1.92492 A20 1.88125 -0.00002 0.00000 -0.00764 -0.00765 1.87361 A21 1.97866 0.00002 0.00000 0.00174 0.00155 1.98021 A22 1.85582 0.00008 0.00000 0.00397 0.00396 1.85978 A23 1.91813 -0.00009 0.00000 0.00030 0.00038 1.91851 A24 1.90736 0.00008 0.00000 -0.00508 -0.00511 1.90225 A25 1.97720 0.00101 0.00000 0.01106 0.01151 1.98871 A26 1.92383 -0.00057 0.00000 -0.00356 -0.00380 1.92003 A27 1.87690 -0.00039 0.00000 -0.00459 -0.00464 1.87225 A28 1.91640 -0.00020 0.00000 0.00374 0.00371 1.92011 A29 1.90961 -0.00026 0.00000 -0.01209 -0.01232 1.89729 A30 1.85549 0.00038 0.00000 0.00475 0.00482 1.86031 A31 1.52900 0.00071 0.00000 0.02580 0.02589 1.55490 A32 1.89085 -0.00044 0.00000 0.00527 0.00529 1.89614 A33 1.73473 -0.00012 0.00000 0.01486 0.01531 1.75004 A34 2.21157 -0.00041 0.00000 -0.02422 -0.02415 2.18742 A35 2.09827 0.00044 0.00000 0.00515 0.00496 2.10323 A36 1.87007 -0.00011 0.00000 -0.00298 -0.00421 1.86586 A37 1.85702 0.00183 0.00000 0.01305 0.01284 1.86987 A38 1.57947 -0.00119 0.00000 -0.05704 -0.05728 1.52220 A39 1.75094 -0.00105 0.00000 0.02243 0.02264 1.77358 A40 2.19899 -0.00033 0.00000 0.00492 0.00510 2.20409 A41 1.85781 0.00099 0.00000 0.01664 0.01524 1.87305 A42 2.10596 -0.00047 0.00000 -0.00746 -0.00683 2.09913 A43 2.35069 0.00015 0.00000 -0.00096 0.00012 2.35081 A44 1.90156 -0.00021 0.00000 0.00279 -0.00057 1.90099 A45 2.02982 0.00008 0.00000 0.00048 0.00156 2.03139 A46 2.34860 0.00009 0.00000 0.00640 0.00751 2.35611 A47 1.90633 -0.00010 0.00000 -0.00355 -0.00594 1.90039 A48 2.02790 0.00000 0.00000 -0.00236 -0.00125 2.02666 A49 1.88130 -0.00045 0.00000 0.00683 0.00259 1.88388 D1 -0.00150 0.00013 0.00000 0.05962 0.05978 0.05828 D2 -2.96884 0.00017 0.00000 0.05284 0.05312 -2.91571 D3 -2.71242 -0.00047 0.00000 -0.01664 -0.01668 -2.72911 D4 0.60342 -0.00044 0.00000 -0.02342 -0.02334 0.58009 D5 1.80836 0.00083 0.00000 0.03761 0.03741 1.84577 D6 -1.15898 0.00087 0.00000 0.03083 0.03076 -1.12822 D7 2.98234 -0.00051 0.00000 -0.05722 -0.05710 2.92524 D8 0.82723 -0.00055 0.00000 -0.06744 -0.06749 0.75975 D9 -1.18847 -0.00048 0.00000 -0.06865 -0.06864 -1.25710 D10 -0.57502 0.00007 0.00000 0.01826 0.01834 -0.55668 D11 -2.73012 0.00003 0.00000 0.00804 0.00795 -2.72217 D12 1.53736 0.00010 0.00000 0.00683 0.00680 1.54417 D13 1.19342 -0.00018 0.00000 -0.01975 -0.01936 1.17407 D14 -0.96168 -0.00022 0.00000 -0.02998 -0.02974 -0.99142 D15 -2.97738 -0.00015 0.00000 -0.03118 -0.03089 -3.00827 D16 -3.14016 0.00054 0.00000 0.00416 0.00367 -3.13649 D17 -0.90675 0.00018 0.00000 -0.00912 -0.00914 -0.91589 D18 1.21087 -0.00069 0.00000 -0.02651 -0.02629 1.18458 D19 1.02526 0.00028 0.00000 -0.00845 -0.00854 1.01672 D20 -3.02451 -0.00008 0.00000 -0.02173 -0.02135 -3.04587 D21 -0.90690 -0.00095 0.00000 -0.03912 -0.03850 -0.94540 D22 -1.08970 0.00040 0.00000 0.00371 0.00335 -1.08635 D23 1.14371 0.00004 0.00000 -0.00958 -0.00946 1.13425 D24 -3.02186 -0.00083 0.00000 -0.02696 -0.02661 -3.04847 D25 2.96432 -0.00004 0.00000 0.03032 0.03003 2.99435 D26 -0.00409 0.00008 0.00000 0.01630 0.01614 0.01205 D27 -0.00320 0.00001 0.00000 0.02260 0.02248 0.01928 D28 -2.97161 0.00013 0.00000 0.00858 0.00858 -2.96302 D29 2.94930 0.00008 0.00000 0.01815 0.01780 2.96709 D30 -0.59692 0.00015 0.00000 -0.00782 -0.00780 -0.60473 D31 1.15148 -0.00101 0.00000 -0.00145 -0.00183 1.14965 D32 -0.01867 0.00016 0.00000 0.00437 0.00412 -0.01454 D33 2.71830 0.00023 0.00000 -0.02160 -0.02148 2.69682 D34 -1.81649 -0.00093 0.00000 -0.01522 -0.01550 -1.83199 D35 2.72681 -0.00006 0.00000 0.01166 0.01167 2.73849 D36 -1.54082 -0.00001 0.00000 0.01563 0.01566 -1.52517 D37 0.57267 0.00010 0.00000 0.00500 0.00491 0.57758 D38 -0.80354 -0.00010 0.00000 -0.01790 -0.01799 -0.82153 D39 1.21201 -0.00005 0.00000 -0.01393 -0.01401 1.19800 D40 -2.95769 0.00006 0.00000 -0.02456 -0.02475 -2.98244 D41 0.96356 0.00026 0.00000 -0.01152 -0.01149 0.95208 D42 2.97911 0.00031 0.00000 -0.00754 -0.00751 2.97160 D43 -1.19059 0.00041 0.00000 -0.01817 -0.01825 -1.20883 D44 3.05644 0.00042 0.00000 0.02538 0.02530 3.08174 D45 -0.99168 0.00016 0.00000 0.01049 0.01080 -0.98087 D46 0.95775 -0.00014 0.00000 0.01513 0.01443 0.97218 D47 0.93269 0.00038 0.00000 0.02918 0.02903 0.96172 D48 -3.11543 0.00012 0.00000 0.01429 0.01453 -3.10090 D49 -1.16601 -0.00018 0.00000 0.01893 0.01816 -1.14785 D50 -1.11225 0.00015 0.00000 0.01765 0.01740 -1.09485 D51 1.12282 -0.00010 0.00000 0.00276 0.00291 1.12572 D52 3.07224 -0.00041 0.00000 0.00740 0.00653 3.07878 D53 0.00076 -0.00020 0.00000 -0.01207 -0.01201 -0.01125 D54 2.15995 -0.00037 0.00000 -0.00591 -0.00575 2.15420 D55 -2.09306 -0.00018 0.00000 -0.00501 -0.00493 -2.09799 D56 -2.15343 -0.00006 0.00000 -0.02219 -0.02222 -2.17565 D57 0.00576 -0.00023 0.00000 -0.01604 -0.01596 -0.01020 D58 2.03594 -0.00004 0.00000 -0.01514 -0.01514 2.02079 D59 2.09949 -0.00016 0.00000 -0.02422 -0.02427 2.07523 D60 -2.02451 -0.00032 0.00000 -0.01807 -0.01801 -2.04252 D61 0.00567 -0.00014 0.00000 -0.01717 -0.01719 -0.01152 D62 -0.01940 -0.00002 0.00000 0.00043 0.00014 -0.01926 D63 -1.81709 0.00022 0.00000 0.06293 0.06300 -1.75409 D64 1.83686 -0.00009 0.00000 0.03711 0.03713 1.87399 D65 1.74486 0.00036 0.00000 0.02758 0.02699 1.77185 D66 -0.05283 0.00060 0.00000 0.09008 0.08985 0.03702 D67 -2.68206 0.00030 0.00000 0.06425 0.06398 -2.61808 D68 -1.87628 0.00034 0.00000 -0.01733 -0.01761 -1.89389 D69 2.60922 0.00058 0.00000 0.04518 0.04525 2.65447 D70 -0.02001 0.00028 0.00000 0.01935 0.01938 -0.00064 D71 1.31705 -0.00057 0.00000 -0.17376 -0.17347 1.14357 D72 -1.87899 -0.00021 0.00000 -0.11705 -0.11691 -1.99591 D73 -0.30112 -0.00141 0.00000 -0.21380 -0.21422 -0.51534 D74 2.78603 -0.00106 0.00000 -0.15709 -0.15766 2.62837 D75 -3.00039 -0.00112 0.00000 -0.16293 -0.16281 3.11998 D76 0.08675 -0.00077 0.00000 -0.10622 -0.10626 -0.01950 D77 -1.29361 0.00198 0.00000 0.12288 0.12306 -1.17055 D78 1.87865 0.00216 0.00000 0.10152 0.10160 1.98025 D79 3.05804 0.00009 0.00000 0.09500 0.09488 -3.13027 D80 -0.05290 0.00027 0.00000 0.07363 0.07343 0.02053 D81 0.39570 -0.00021 0.00000 0.06699 0.06718 0.46287 D82 -2.71523 -0.00003 0.00000 0.04562 0.04572 -2.66951 D83 -0.11963 0.00097 0.00000 0.15193 0.15196 0.03233 D84 2.97879 0.00126 0.00000 0.19683 0.19681 -3.10759 D85 0.10737 -0.00079 0.00000 -0.14037 -0.14009 -0.03273 D86 -3.00988 -0.00065 0.00000 -0.15751 -0.15718 3.11612 Item Value Threshold Converged? Maximum Force 0.004354 0.000450 NO RMS Force 0.000755 0.000300 NO Maximum Displacement 0.260771 0.001800 NO RMS Displacement 0.039010 0.001200 NO Predicted change in Energy=-1.860497D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.231937 1.417843 -0.275193 2 1 0 1.091109 2.505245 -0.171394 3 6 0 0.824590 0.758619 -1.427761 4 1 0 0.404645 1.315616 -2.278896 5 6 0 0.769651 -0.645481 -1.403362 6 1 0 0.322688 -1.198416 -2.243393 7 6 0 1.111988 -1.300695 -0.221885 8 1 0 0.918871 -2.382278 -0.126285 9 6 0 2.183699 -0.734656 0.644074 10 1 0 2.061973 -1.095101 1.699591 11 1 0 3.165038 -1.145729 0.275803 12 6 0 2.243078 0.788205 0.618871 13 1 0 2.140569 1.193831 1.660088 14 1 0 3.259181 1.104064 0.249288 15 6 0 -0.471521 -0.612159 0.972546 16 1 0 -0.104403 -1.240089 1.790629 17 6 0 -0.464958 0.790553 0.960800 18 1 0 -0.067659 1.441705 1.742657 19 6 0 -1.636593 -1.047774 0.146942 20 6 0 -1.617806 1.231506 0.132535 21 8 0 -2.093881 -2.127639 -0.189487 22 8 0 -2.068305 2.311159 -0.213763 23 8 0 -2.317166 0.092746 -0.319771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101385 0.000000 3 C 1.388856 2.167993 0.000000 4 H 2.170182 2.515554 1.100468 0.000000 5 C 2.396618 3.398257 1.405386 2.178461 0.000000 6 H 3.397846 4.312859 2.178795 2.515618 1.100530 7 C 2.721706 3.806333 2.403645 3.402457 1.393696 8 H 3.815902 4.890765 3.401171 4.309592 2.160939 9 C 2.526688 3.515067 2.893016 3.989035 2.489875 10 H 3.302063 4.172008 3.840276 4.938284 3.391249 11 H 3.257665 4.222651 3.465021 4.494939 2.967781 12 C 1.489362 2.213544 2.490318 3.472039 2.883725 13 H 2.149675 2.485055 3.384674 4.306258 3.827167 14 H 2.117369 2.615495 2.976417 3.819010 3.462646 15 C 2.929084 3.669962 3.052935 3.880189 2.680776 16 H 3.621882 4.393895 3.900756 4.832370 3.364388 17 C 2.191033 2.577475 2.714623 3.395222 3.029144 18 H 2.400258 2.477389 3.363669 4.051156 3.867153 19 C 3.806039 4.490617 3.435137 3.954359 2.890551 20 C 2.884788 3.008822 2.936570 3.148394 3.403234 21 O 4.861981 5.622109 4.287340 4.739649 3.445301 22 O 3.419559 3.165654 3.500430 3.372145 4.267417 23 O 3.788668 4.178338 3.397302 3.569572 3.353742 6 7 8 9 10 6 H 0.000000 7 C 2.172545 0.000000 8 H 2.497821 1.102839 0.000000 9 C 3.466396 1.489580 2.215378 0.000000 10 H 4.310790 2.153325 2.509448 1.121987 0.000000 11 H 3.798432 2.118189 2.595379 1.125891 1.801801 12 C 3.978331 2.519869 3.515785 1.524226 2.178898 13 H 4.925921 3.289751 4.179979 2.180185 2.290621 14 H 4.487523 3.258115 4.215766 2.166428 2.893616 15 C 3.364035 2.099583 2.504784 2.678263 2.679631 16 H 4.056782 2.352338 2.454841 2.608728 2.173130 17 C 3.852693 2.873817 3.628167 3.072777 3.238346 18 H 4.797000 3.573759 4.369100 3.318440 3.312488 19 C 3.094378 2.784725 2.895850 3.865205 4.011527 20 C 3.913447 3.740244 4.422799 4.310325 4.627044 21 O 3.304813 3.310963 3.024154 4.575250 4.680371 22 O 4.706735 4.812464 5.564101 5.300226 5.685308 23 O 3.512300 3.702750 4.078617 4.676684 4.966454 11 12 13 14 15 11 H 0.000000 12 C 2.169748 0.000000 13 H 2.905051 1.122129 0.000000 14 H 2.251919 1.126421 1.802695 0.000000 15 C 3.740951 3.074924 3.249204 4.169732 0.000000 16 H 3.604559 3.316272 3.313745 4.380009 1.094683 17 C 4.170765 2.729538 2.727710 3.804438 1.402777 18 H 4.392813 2.651314 2.223630 3.662242 2.230366 19 C 4.804358 4.318030 4.645573 5.348783 1.492908 20 C 5.342974 3.916563 4.057120 4.880048 2.327807 21 O 5.369997 5.288176 5.690663 6.268309 2.505804 22 O 6.291075 4.647654 4.740713 5.482116 3.535934 23 O 5.651822 4.707498 5.000363 5.695809 2.360801 16 17 18 19 20 16 H 0.000000 17 C 2.223089 0.000000 18 H 2.682475 1.092312 0.000000 19 C 2.255282 2.326917 3.347442 0.000000 20 C 3.338929 1.486446 2.244913 2.279402 0.000000 21 O 2.943914 3.534459 4.536406 1.220002 3.407961 22 O 4.526130 2.502511 2.930207 3.405717 1.220050 23 O 3.335650 2.357430 3.336703 1.407760 1.410836 21 22 23 21 O 0.000000 22 O 4.438938 0.000000 23 O 2.235384 2.234843 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 1.347511 -1.366156 0.303756 2 1 0 1.201248 -2.450415 0.177105 3 6 0 0.886458 -0.718415 1.442520 4 1 0 0.416336 -1.282421 2.262222 5 6 0 0.847273 0.686407 1.435360 6 1 0 0.362129 1.232611 2.258441 7 6 0 1.258405 1.354012 0.283117 8 1 0 1.081712 2.438864 0.192947 9 6 0 2.368627 0.788199 -0.533040 10 1 0 2.306681 1.164446 -1.588244 11 1 0 3.333241 1.183362 -0.107601 12 6 0 2.410986 -0.735425 -0.526544 13 1 0 2.359624 -1.125538 -1.577423 14 1 0 3.402797 -1.067482 -0.108366 15 6 0 -0.266582 0.699410 -1.003024 16 1 0 0.149767 1.334464 -1.791499 17 6 0 -0.275018 -0.703318 -1.011034 18 1 0 0.156447 -1.347979 -1.780057 19 6 0 -1.469226 1.136400 -0.233959 20 6 0 -1.474577 -1.142931 -0.251217 21 8 0 -1.932607 2.216493 0.093274 22 8 0 -1.953821 -2.222231 0.055308 23 8 0 -2.185212 -0.002887 0.179776 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2587693 0.8576213 0.6500941 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 468.6611507676 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: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\extended\opt ts endo am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.002265 -0.001694 -0.001971 Ang= 0.40 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) = -0.508841631736E-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 -0.002673071 -0.001639465 0.004590832 2 1 0.000785530 0.000382813 -0.000741024 3 6 -0.001922672 -0.011275258 -0.002767880 4 1 0.000039223 -0.000406431 -0.000030673 5 6 0.000424161 0.010874170 -0.004395127 6 1 -0.000386539 0.000474288 0.000196757 7 6 -0.000515678 -0.000347557 0.000319210 8 1 0.000760721 -0.000493007 0.000243566 9 6 0.002453303 0.001090129 0.000148975 10 1 0.000311690 -0.000106690 0.000143782 11 1 0.000343022 0.000041465 0.000296554 12 6 0.001770488 0.000042363 0.000340965 13 1 0.000154219 -0.000127265 0.000196930 14 1 0.000112725 0.000374342 0.000335343 15 6 -0.001067889 -0.008345108 0.000227887 16 1 -0.001659816 -0.000579346 0.000728755 17 6 0.002189638 0.009810185 -0.000086948 18 1 -0.000142900 0.000214843 0.000572638 19 6 -0.000352549 0.000963757 0.000818574 20 6 -0.000443252 -0.000896514 -0.000091918 21 8 -0.000667876 -0.000724272 0.000327044 22 8 -0.000503771 0.000769321 0.000015162 23 8 0.000991295 -0.000096762 -0.001389406 ------------------------------------------------------------------- Cartesian Forces: Max 0.011275258 RMS 0.002705436 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009740193 RMS 0.001221213 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 8 9 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09100 0.00116 0.00222 0.00465 0.00758 Eigenvalues --- 0.00898 0.01164 0.01509 0.01744 0.02011 Eigenvalues --- 0.02465 0.02989 0.03074 0.03217 0.03380 Eigenvalues --- 0.03516 0.03635 0.03658 0.03734 0.03876 Eigenvalues --- 0.03899 0.04178 0.04621 0.04846 0.05657 Eigenvalues --- 0.05944 0.06408 0.06607 0.06951 0.07049 Eigenvalues --- 0.08432 0.09404 0.09513 0.09594 0.09860 Eigenvalues --- 0.13541 0.15247 0.16521 0.17345 0.20371 Eigenvalues --- 0.26416 0.29070 0.29994 0.31013 0.32130 Eigenvalues --- 0.32294 0.32375 0.33523 0.33578 0.33865 Eigenvalues --- 0.34344 0.35479 0.36248 0.36395 0.37749 Eigenvalues --- 0.40094 0.41384 0.43219 0.57163 0.60497 Eigenvalues --- 0.75196 1.18743 1.19576 Eigenvectors required to have negative eigenvalues: R11 R4 R6 D33 D69 1 -0.60246 -0.51660 -0.20359 -0.14360 -0.13400 D3 D67 D30 R18 D4 1 0.12963 0.12844 -0.12253 0.11266 0.10868 RFO step: Lambda0=1.336495589D-04 Lambda=-1.34076694D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02356662 RMS(Int)= 0.00031823 Iteration 2 RMS(Cart)= 0.00038043 RMS(Int)= 0.00009798 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00009798 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08132 0.00021 0.00000 0.00197 0.00197 2.08329 R2 2.62456 0.00415 0.00000 0.00912 0.00917 2.63373 R3 2.81449 0.00145 0.00000 0.00199 0.00210 2.81659 R4 4.14045 -0.00160 0.00000 -0.06488 -0.06478 4.07567 R5 2.07958 -0.00020 0.00000 0.00029 0.00029 2.07988 R6 2.65579 -0.00974 0.00000 -0.01140 -0.01128 2.64451 R7 2.07970 -0.00023 0.00000 0.00016 0.00016 2.07986 R8 2.63370 0.00393 0.00000 0.00048 0.00054 2.63425 R9 2.08406 0.00037 0.00000 -0.00092 -0.00092 2.08315 R10 2.81490 0.00298 0.00000 0.00261 0.00247 2.81737 R11 3.96764 0.00227 0.00000 0.10005 0.09990 4.06754 R12 2.12025 0.00014 0.00000 0.00085 0.00085 2.12110 R13 2.12763 0.00019 0.00000 0.00036 0.00036 2.12799 R14 2.88037 -0.00039 0.00000 -0.00330 -0.00332 2.87705 R15 2.12052 0.00012 0.00000 0.00075 0.00075 2.12126 R16 2.12863 0.00010 0.00000 -0.00071 -0.00071 2.12792 R17 2.06865 0.00032 0.00000 -0.00299 -0.00299 2.06566 R18 2.65086 0.00650 0.00000 0.01594 0.01591 2.66677 R19 2.82119 -0.00017 0.00000 -0.00607 -0.00604 2.81515 R20 2.06417 0.00049 0.00000 0.00127 0.00127 2.06544 R21 2.80898 0.00054 0.00000 0.00568 0.00568 2.81466 R22 2.30547 0.00080 0.00000 0.00095 0.00095 2.30642 R23 2.66028 0.00054 0.00000 0.00161 0.00157 2.66185 R24 2.30556 0.00086 0.00000 0.00087 0.00087 2.30643 R25 2.66609 0.00068 0.00000 -0.00405 -0.00411 2.66199 A1 2.10521 0.00003 0.00000 -0.01054 -0.01070 2.09451 A2 2.03490 -0.00027 0.00000 -0.00532 -0.00570 2.02920 A3 1.70164 -0.00091 0.00000 0.00612 0.00617 1.70781 A4 2.09051 -0.00006 0.00000 0.00216 0.00181 2.09232 A5 1.67609 -0.00013 0.00000 0.01287 0.01279 1.68888 A6 1.63697 0.00197 0.00000 0.02115 0.02121 1.65818 A7 2.11008 -0.00019 0.00000 -0.00293 -0.00299 2.10709 A8 2.06153 0.00109 0.00000 0.00073 0.00081 2.06234 A9 2.09924 -0.00083 0.00000 0.00136 0.00132 2.10056 A10 2.09970 -0.00057 0.00000 0.00116 0.00106 2.10077 A11 2.06555 0.00045 0.00000 -0.00363 -0.00357 2.06198 A12 2.10671 0.00012 0.00000 0.00040 0.00033 2.10704 A13 2.08465 0.00028 0.00000 0.00916 0.00905 2.09371 A14 2.08392 -0.00032 0.00000 0.00604 0.00592 2.08984 A15 1.71412 -0.00033 0.00000 -0.02562 -0.02562 1.68850 A16 2.03562 -0.00020 0.00000 -0.00560 -0.00566 2.02996 A17 1.71150 -0.00042 0.00000 0.00022 0.00032 1.71182 A18 1.65820 0.00132 0.00000 0.00283 0.00287 1.66107 A19 1.92492 0.00033 0.00000 -0.00268 -0.00266 1.92226 A20 1.87361 0.00034 0.00000 0.00155 0.00153 1.87514 A21 1.98021 -0.00060 0.00000 0.00213 0.00211 1.98232 A22 1.85978 -0.00025 0.00000 -0.00283 -0.00283 1.85695 A23 1.91851 0.00029 0.00000 -0.00066 -0.00064 1.91787 A24 1.90225 -0.00011 0.00000 0.00231 0.00230 1.90455 A25 1.98871 -0.00085 0.00000 -0.00689 -0.00664 1.98207 A26 1.92003 0.00033 0.00000 0.00194 0.00182 1.92185 A27 1.87225 0.00031 0.00000 0.00359 0.00354 1.87580 A28 1.92011 0.00055 0.00000 -0.00249 -0.00255 1.91756 A29 1.89729 -0.00005 0.00000 0.00759 0.00750 1.90479 A30 1.86031 -0.00028 0.00000 -0.00329 -0.00325 1.85707 A31 1.55490 0.00133 0.00000 -0.00643 -0.00618 1.54871 A32 1.89614 -0.00177 0.00000 -0.01399 -0.01413 1.88201 A33 1.75004 0.00085 0.00000 -0.00438 -0.00445 1.74559 A34 2.18742 0.00038 0.00000 0.01338 0.01328 2.20070 A35 2.10323 -0.00026 0.00000 -0.00091 -0.00107 2.10216 A36 1.86586 -0.00036 0.00000 0.00058 0.00050 1.86636 A37 1.86987 -0.00056 0.00000 0.00455 0.00435 1.87422 A38 1.52220 0.00042 0.00000 0.02256 0.02252 1.54472 A39 1.77358 0.00045 0.00000 -0.01828 -0.01812 1.75546 A40 2.20409 0.00051 0.00000 -0.00238 -0.00243 2.20166 A41 1.87305 -0.00099 0.00000 -0.00681 -0.00694 1.86611 A42 2.09913 0.00039 0.00000 0.00375 0.00387 2.10300 A43 2.35081 -0.00004 0.00000 0.00060 0.00065 2.35146 A44 1.90099 0.00003 0.00000 0.00300 0.00286 1.90385 A45 2.03139 0.00000 0.00000 -0.00358 -0.00353 2.02785 A46 2.35611 -0.00003 0.00000 -0.00509 -0.00501 2.35110 A47 1.90039 0.00006 0.00000 0.00395 0.00379 1.90417 A48 2.02666 -0.00003 0.00000 0.00114 0.00123 2.02788 A49 1.88388 0.00127 0.00000 0.00069 0.00037 1.88425 D1 0.05828 -0.00012 0.00000 -0.04014 -0.04007 0.01821 D2 -2.91571 -0.00051 0.00000 -0.03455 -0.03446 -2.95017 D3 -2.72911 0.00093 0.00000 0.00542 0.00542 -2.72369 D4 0.58009 0.00054 0.00000 0.01101 0.01103 0.59112 D5 1.84577 -0.00128 0.00000 -0.02729 -0.02742 1.81836 D6 -1.12822 -0.00167 0.00000 -0.02170 -0.02180 -1.15002 D7 2.92524 0.00100 0.00000 0.04015 0.04018 2.96542 D8 0.75975 0.00064 0.00000 0.04702 0.04700 0.80675 D9 -1.25710 0.00063 0.00000 0.04792 0.04794 -1.20916 D10 -0.55668 0.00005 0.00000 -0.00474 -0.00473 -0.56141 D11 -2.72217 -0.00031 0.00000 0.00213 0.00210 -2.72007 D12 1.54417 -0.00032 0.00000 0.00303 0.00303 1.54720 D13 1.17407 0.00104 0.00000 0.02306 0.02315 1.19721 D14 -0.99142 0.00068 0.00000 0.02993 0.02997 -0.96145 D15 -3.00827 0.00067 0.00000 0.03083 0.03091 -2.97737 D16 -3.13649 -0.00069 0.00000 -0.01782 -0.01800 3.12870 D17 -0.91589 -0.00009 0.00000 -0.01166 -0.01159 -0.92748 D18 1.18458 0.00042 0.00000 -0.00425 -0.00431 1.18027 D19 1.01672 -0.00050 0.00000 -0.01109 -0.01121 1.00551 D20 -3.04587 0.00010 0.00000 -0.00493 -0.00480 -3.05067 D21 -0.94540 0.00061 0.00000 0.00248 0.00247 -0.94293 D22 -1.08635 -0.00073 0.00000 -0.01850 -0.01879 -1.10514 D23 1.13425 -0.00014 0.00000 -0.01234 -0.01238 1.12187 D24 -3.04847 0.00037 0.00000 -0.00493 -0.00510 -3.05357 D25 2.99435 0.00016 0.00000 -0.02663 -0.02672 2.96763 D26 0.01205 0.00012 0.00000 -0.01207 -0.01214 -0.00009 D27 0.01928 -0.00029 0.00000 -0.02065 -0.02070 -0.00142 D28 -2.96302 -0.00033 0.00000 -0.00609 -0.00612 -2.96914 D29 2.96709 0.00023 0.00000 -0.01335 -0.01351 2.95358 D30 -0.60473 -0.00044 0.00000 0.01008 0.01010 -0.59463 D31 1.14965 0.00084 0.00000 -0.00044 -0.00051 1.14913 D32 -0.01454 0.00025 0.00000 0.00120 0.00106 -0.01349 D33 2.69682 -0.00041 0.00000 0.02463 0.02467 2.72149 D34 -1.83199 0.00087 0.00000 0.01411 0.01406 -1.81794 D35 2.73849 0.00025 0.00000 -0.00541 -0.00542 2.73307 D36 -1.52517 0.00031 0.00000 -0.00932 -0.00933 -1.53449 D37 0.57758 0.00004 0.00000 -0.00404 -0.00407 0.57351 D38 -0.82153 -0.00028 0.00000 0.02084 0.02079 -0.80075 D39 1.19800 -0.00021 0.00000 0.01693 0.01688 1.21488 D40 -2.98244 -0.00048 0.00000 0.02221 0.02213 -2.96031 D41 0.95208 -0.00009 0.00000 0.02151 0.02157 0.97364 D42 2.97160 -0.00002 0.00000 0.01761 0.01766 2.98927 D43 -1.20883 -0.00029 0.00000 0.02289 0.02292 -1.18592 D44 3.08174 -0.00036 0.00000 -0.03222 -0.03226 3.04948 D45 -0.98087 0.00017 0.00000 -0.02371 -0.02366 -1.00453 D46 0.97218 -0.00044 0.00000 -0.02960 -0.02958 0.94259 D47 0.96172 -0.00047 0.00000 -0.03531 -0.03542 0.92630 D48 -3.10090 0.00006 0.00000 -0.02680 -0.02681 -3.12771 D49 -1.14785 -0.00055 0.00000 -0.03269 -0.03273 -1.18058 D50 -1.09485 -0.00046 0.00000 -0.03020 -0.03026 -1.12511 D51 1.12572 0.00007 0.00000 -0.02168 -0.02166 1.10406 D52 3.07878 -0.00054 0.00000 -0.02758 -0.02758 3.05119 D53 -0.01125 0.00000 0.00000 0.00342 0.00344 -0.00781 D54 2.15420 0.00024 0.00000 -0.00106 -0.00101 2.15319 D55 -2.09799 0.00019 0.00000 -0.00204 -0.00203 -2.10003 D56 -2.17565 -0.00023 0.00000 0.00590 0.00589 -2.16976 D57 -0.01020 0.00001 0.00000 0.00141 0.00144 -0.00876 D58 2.02079 -0.00004 0.00000 0.00043 0.00042 2.02121 D59 2.07523 -0.00002 0.00000 0.00835 0.00835 2.08357 D60 -2.04252 0.00022 0.00000 0.00387 0.00390 -2.03862 D61 -0.01152 0.00016 0.00000 0.00289 0.00287 -0.00865 D62 -0.01926 0.00004 0.00000 0.01893 0.01876 -0.00050 D63 -1.75409 -0.00028 0.00000 -0.01330 -0.01332 -1.76741 D64 1.87399 -0.00012 0.00000 -0.00272 -0.00283 1.87116 D65 1.77185 0.00057 0.00000 0.00593 0.00570 1.77755 D66 0.03702 0.00025 0.00000 -0.02630 -0.02638 0.01064 D67 -2.61808 0.00041 0.00000 -0.01572 -0.01589 -2.63397 D68 -1.89389 -0.00001 0.00000 0.02958 0.02952 -1.86437 D69 2.65447 -0.00033 0.00000 -0.00265 -0.00256 2.65191 D70 -0.00064 -0.00017 0.00000 0.00793 0.00793 0.00730 D71 1.14357 0.00161 0.00000 0.04353 0.04366 1.18724 D72 -1.99591 0.00205 0.00000 0.03319 0.03330 -1.96261 D73 -0.51534 -0.00042 0.00000 0.05402 0.05392 -0.46142 D74 2.62837 0.00003 0.00000 0.04368 0.04355 2.67192 D75 3.11998 -0.00010 0.00000 0.02661 0.02657 -3.13664 D76 -0.01950 0.00034 0.00000 0.01627 0.01620 -0.00330 D77 -1.17055 -0.00069 0.00000 -0.03368 -0.03366 -1.20421 D78 1.98025 -0.00083 0.00000 -0.03463 -0.03461 1.94564 D79 -3.13027 0.00009 0.00000 -0.02862 -0.02863 3.12429 D80 0.02053 -0.00005 0.00000 -0.02957 -0.02958 -0.00905 D81 0.46287 0.00017 0.00000 -0.01701 -0.01699 0.44588 D82 -2.66951 0.00002 0.00000 -0.01796 -0.01795 -2.68746 D83 0.03233 -0.00034 0.00000 -0.03472 -0.03472 -0.00239 D84 -3.10759 0.00001 0.00000 -0.04292 -0.04293 3.13267 D85 -0.03273 0.00023 0.00000 0.03965 0.03969 0.00696 D86 3.11612 0.00012 0.00000 0.03894 0.03898 -3.12809 Item Value Threshold Converged? Maximum Force 0.009740 0.000450 NO RMS Force 0.001221 0.000300 NO Maximum Displacement 0.092955 0.001800 NO RMS Displacement 0.023589 0.001200 NO Predicted change in Energy=-6.472554D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.205313 1.399038 -0.258830 2 1 0 1.072087 2.489944 -0.172109 3 6 0 0.802288 0.737571 -1.417474 4 1 0 0.365304 1.294784 -2.260048 5 6 0 0.769716 -0.661378 -1.401995 6 1 0 0.305710 -1.216307 -2.231516 7 6 0 1.142384 -1.314786 -0.228381 8 1 0 0.961301 -2.396684 -0.119334 9 6 0 2.209665 -0.733147 0.634961 10 1 0 2.099312 -1.104067 1.688576 11 1 0 3.196921 -1.125562 0.261601 12 6 0 2.241040 0.788946 0.622406 13 1 0 2.137202 1.181314 1.668984 14 1 0 3.246608 1.134388 0.251623 15 6 0 -0.491910 -0.610917 0.982684 16 1 0 -0.137495 -1.254457 1.792077 17 6 0 -0.463354 0.799926 0.969258 18 1 0 -0.074645 1.444453 1.761789 19 6 0 -1.642383 -1.029735 0.134010 20 6 0 -1.602351 1.248499 0.120766 21 8 0 -2.122738 -2.103076 -0.192848 22 8 0 -2.047742 2.334225 -0.214605 23 8 0 -2.285511 0.118105 -0.368961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102427 0.000000 3 C 1.393709 2.166688 0.000000 4 H 2.172869 2.507477 1.100623 0.000000 5 C 2.396223 3.396304 1.399414 2.174023 0.000000 6 H 3.397177 4.308688 2.174142 2.511960 1.100615 7 C 2.714724 3.805795 2.396200 3.397260 1.393984 8 H 3.806114 4.888169 3.396176 4.308690 2.166382 9 C 2.520674 3.511946 2.890711 3.986884 2.495554 10 H 3.295020 4.175435 3.836854 4.934865 3.393438 11 H 3.257446 4.216030 3.467683 4.498316 2.978983 12 C 1.490476 2.211583 2.496750 3.476032 2.892479 13 H 2.152274 2.497320 3.391921 4.311588 3.833594 14 H 2.120728 2.597234 2.986310 3.825719 3.477675 15 C 2.908924 3.659914 3.042059 3.857696 2.698321 16 H 3.612532 4.397915 3.892632 4.813642 3.372961 17 C 2.156753 2.552735 2.702263 3.370456 3.046098 18 H 2.392333 2.479517 3.372893 4.048596 3.893199 19 C 3.763328 4.455356 3.392181 3.894318 2.883265 20 C 2.837205 2.963036 2.899917 3.089027 3.404869 21 O 4.831675 5.594923 4.257318 4.691388 3.450626 22 O 3.385100 3.124002 3.481216 3.329725 4.280374 23 O 3.720050 4.115560 3.319280 3.462312 3.318007 6 7 8 9 10 6 H 0.000000 7 C 2.173079 0.000000 8 H 2.506871 1.102355 0.000000 9 C 3.474936 1.490889 2.212403 0.000000 10 H 4.312392 2.152867 2.496891 1.122436 0.000000 11 H 3.818765 2.120616 2.599781 1.126083 1.800407 12 C 3.988912 2.521225 3.512286 1.522469 2.177224 13 H 4.931212 3.289403 4.169280 2.177066 2.285779 14 H 4.510059 3.264447 4.222405 2.170228 2.896861 15 C 3.366568 2.152447 2.552495 2.726602 2.730551 16 H 4.048109 2.392484 2.483047 2.668303 2.244245 17 C 3.860261 2.912858 3.665104 3.099532 3.272593 18 H 4.813606 3.613217 4.400698 3.351082 3.350582 19 C 3.070113 2.822678 2.951593 3.895791 4.052466 20 C 3.905022 3.771725 4.462882 4.326983 4.657779 21 O 3.292399 3.359120 3.098856 4.618624 4.729004 22 O 4.713061 4.846893 5.607577 5.315642 5.713318 23 O 3.458930 3.717985 4.114398 4.683919 4.995382 11 12 13 14 15 11 H 0.000000 12 C 2.170076 0.000000 13 H 2.902656 1.122524 0.000000 14 H 2.260518 1.126045 1.800527 0.000000 15 C 3.793718 3.091672 3.255047 4.190114 0.000000 16 H 3.671145 3.346798 3.335024 4.419472 1.093101 17 C 4.195938 2.726568 2.719920 3.793506 1.411196 18 H 4.422520 2.662758 2.229377 3.661620 2.237333 19 C 4.841934 4.315913 4.640059 5.347850 1.489712 20 C 5.356213 3.903139 4.047932 4.852067 2.330967 21 O 5.427784 5.298207 5.692164 6.285587 2.503600 22 O 6.301063 4.634882 4.731899 5.448589 3.539488 23 O 5.656977 4.682148 4.984378 5.658825 2.361233 16 17 18 19 20 16 H 0.000000 17 C 2.236896 0.000000 18 H 2.699812 1.092985 0.000000 19 C 2.250416 2.331396 3.350981 0.000000 20 C 3.347218 1.489453 2.250609 2.278624 0.000000 21 O 2.932792 3.539981 4.538750 1.220507 3.406201 22 O 4.533702 2.503176 2.931031 3.406182 1.220511 23 O 3.341853 2.361348 3.344731 1.408592 1.408662 21 22 23 21 O 0.000000 22 O 4.437987 0.000000 23 O 2.234089 2.234176 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 1.296398 -1.361395 0.304011 2 1 0 1.139612 -2.447982 0.203544 3 6 0 0.842348 -0.693764 1.440027 4 1 0 0.340923 -1.242238 2.251889 5 6 0 0.848027 0.705605 1.430227 6 1 0 0.350036 1.269638 2.233486 7 6 0 1.307696 1.353236 0.284596 8 1 0 1.162354 2.440024 0.170784 9 6 0 2.408978 0.746401 -0.516452 10 1 0 2.371947 1.124185 -1.572752 11 1 0 3.382158 1.110678 -0.082531 12 6 0 2.399003 -0.776023 -0.510312 13 1 0 2.347724 -1.161446 -1.563345 14 1 0 3.370960 -1.149813 -0.081876 15 6 0 -0.269166 0.698235 -1.025942 16 1 0 0.150176 1.335100 -1.809157 17 6 0 -0.279045 -0.712906 -1.018496 18 1 0 0.139207 -1.364620 -1.789826 19 6 0 -1.456917 1.144605 -0.245401 20 6 0 -1.478432 -1.133915 -0.242163 21 8 0 -1.927264 2.229222 0.057941 22 8 0 -1.971893 -2.208540 0.060038 23 8 0 -2.159397 0.012567 0.211922 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2592795 0.8579661 0.6505162 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 468.6443101043 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: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\extended\opt ts endo am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999970 0.004745 0.002039 0.005757 Ang= 0.89 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) = -0.514945339013E-01 A.U. after 15 cycles NFock= 14 Conv=0.29D-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 -0.001233865 -0.000190653 0.001094205 2 1 0.000215220 0.000042157 -0.000225350 3 6 -0.000384755 -0.004038785 -0.000605620 4 1 0.000214108 -0.000146933 -0.000028663 5 6 -0.000344770 0.004171818 -0.000684994 6 1 0.000237167 0.000132864 -0.000059656 7 6 -0.000617173 0.000678633 0.001079189 8 1 0.000091418 -0.000058032 -0.000052243 9 6 0.000171567 -0.000500679 0.000062266 10 1 -0.000175856 -0.000088201 -0.000033004 11 1 0.000050498 0.000045802 -0.000037343 12 6 0.000252619 0.000266880 0.000063664 13 1 -0.000059880 0.000124120 -0.000039616 14 1 0.000048770 -0.000065824 -0.000044028 15 6 0.000776383 0.000223208 -0.000926158 16 1 -0.000190236 0.000202371 0.000204115 17 6 0.000827155 -0.000722705 -0.000856135 18 1 -0.000490471 -0.000197344 0.000354894 19 6 0.000014999 0.000069889 0.000668544 20 6 0.000600953 0.000099402 0.000131258 21 8 -0.000139936 -0.000324572 0.000003172 22 8 -0.000107232 0.000267209 -0.000017106 23 8 0.000243316 0.000009374 -0.000051392 ------------------------------------------------------------------- Cartesian Forces: Max 0.004171818 RMS 0.000811355 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003626427 RMS 0.000356919 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 8 9 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09205 0.00146 0.00296 0.00487 0.00734 Eigenvalues --- 0.00889 0.01160 0.01524 0.01787 0.02002 Eigenvalues --- 0.02474 0.02980 0.03082 0.03216 0.03381 Eigenvalues --- 0.03499 0.03643 0.03660 0.03741 0.03887 Eigenvalues --- 0.03896 0.04163 0.04623 0.04864 0.05570 Eigenvalues --- 0.05944 0.06490 0.06607 0.06981 0.07052 Eigenvalues --- 0.08451 0.09395 0.09499 0.09582 0.09867 Eigenvalues --- 0.13541 0.15240 0.16510 0.17345 0.20420 Eigenvalues --- 0.26427 0.29113 0.29995 0.30998 0.32202 Eigenvalues --- 0.32294 0.32376 0.33530 0.33576 0.33850 Eigenvalues --- 0.34410 0.35557 0.36248 0.36396 0.37766 Eigenvalues --- 0.40223 0.41378 0.44024 0.57171 0.60497 Eigenvalues --- 0.75209 1.18743 1.19576 Eigenvectors required to have negative eigenvalues: R11 R4 R6 D33 D67 1 0.59335 0.53713 0.20173 0.13400 -0.13167 D3 D69 D30 D4 R18 1 -0.12794 0.12110 0.12026 -0.11044 -0.11016 RFO step: Lambda0=4.700868785D-05 Lambda=-8.52769056D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00884015 RMS(Int)= 0.00004721 Iteration 2 RMS(Cart)= 0.00005993 RMS(Int)= 0.00001376 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001376 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08329 0.00000 0.00000 -0.00020 -0.00020 2.08308 R2 2.63373 0.00081 0.00000 0.00108 0.00107 2.63480 R3 2.81659 -0.00002 0.00000 0.00068 0.00068 2.81728 R4 4.07567 -0.00086 0.00000 -0.00447 -0.00447 4.07121 R5 2.07988 -0.00014 0.00000 0.00016 0.00016 2.08004 R6 2.64451 -0.00363 0.00000 -0.00427 -0.00429 2.64022 R7 2.07986 -0.00012 0.00000 0.00019 0.00019 2.08005 R8 2.63425 0.00100 0.00000 -0.00138 -0.00140 2.63285 R9 2.08315 0.00004 0.00000 -0.00016 -0.00016 2.08298 R10 2.81737 -0.00031 0.00000 -0.00196 -0.00194 2.81543 R11 4.06754 -0.00081 0.00000 0.02758 0.02757 4.09511 R12 2.12110 0.00002 0.00000 0.00012 0.00012 2.12121 R13 2.12799 0.00004 0.00000 0.00015 0.00015 2.12814 R14 2.87705 -0.00022 0.00000 0.00128 0.00130 2.87835 R15 2.12126 0.00001 0.00000 0.00010 0.00010 2.12136 R16 2.12792 0.00004 0.00000 -0.00019 -0.00019 2.12773 R17 2.06566 -0.00003 0.00000 -0.00034 -0.00034 2.06532 R18 2.66677 -0.00073 0.00000 -0.00841 -0.00844 2.65834 R19 2.81515 -0.00030 0.00000 -0.00210 -0.00212 2.81303 R20 2.06544 -0.00003 0.00000 0.00058 0.00058 2.06602 R21 2.81466 -0.00042 0.00000 0.00036 0.00035 2.81501 R22 2.30642 0.00034 0.00000 0.00019 0.00019 2.30662 R23 2.66185 -0.00002 0.00000 0.00164 0.00166 2.66352 R24 2.30643 0.00028 0.00000 0.00008 0.00008 2.30651 R25 2.66199 -0.00004 0.00000 0.00051 0.00053 2.66252 A1 2.09451 0.00007 0.00000 -0.00217 -0.00219 2.09231 A2 2.02920 -0.00019 0.00000 0.00024 0.00026 2.02946 A3 1.70781 0.00010 0.00000 0.00420 0.00421 1.71202 A4 2.09232 0.00006 0.00000 0.00022 0.00021 2.09253 A5 1.68888 0.00000 0.00000 0.00210 0.00212 1.69100 A6 1.65818 0.00006 0.00000 -0.00189 -0.00192 1.65626 A7 2.10709 0.00004 0.00000 -0.00098 -0.00099 2.10611 A8 2.06234 0.00016 0.00000 0.00119 0.00119 2.06353 A9 2.10056 -0.00018 0.00000 -0.00028 -0.00029 2.10027 A10 2.10077 -0.00023 0.00000 -0.00031 -0.00031 2.10045 A11 2.06198 0.00023 0.00000 0.00063 0.00063 2.06261 A12 2.10704 0.00002 0.00000 -0.00008 -0.00008 2.10696 A13 2.09371 0.00010 0.00000 0.00227 0.00225 2.09596 A14 2.08984 0.00010 0.00000 0.00344 0.00342 2.09325 A15 1.68850 -0.00002 0.00000 -0.00168 -0.00167 1.68684 A16 2.02996 -0.00024 0.00000 -0.00167 -0.00169 2.02827 A17 1.71182 -0.00004 0.00000 -0.00076 -0.00076 1.71106 A18 1.66107 0.00018 0.00000 -0.00788 -0.00789 1.65318 A19 1.92226 -0.00005 0.00000 -0.00181 -0.00181 1.92044 A20 1.87514 0.00015 0.00000 0.00059 0.00059 1.87573 A21 1.98232 -0.00032 0.00000 0.00005 0.00005 1.98237 A22 1.85695 -0.00001 0.00000 0.00081 0.00081 1.85776 A23 1.91787 0.00027 0.00000 0.00107 0.00107 1.91893 A24 1.90455 -0.00003 0.00000 -0.00065 -0.00065 1.90390 A25 1.98207 -0.00026 0.00000 -0.00041 -0.00043 1.98165 A26 1.92185 -0.00004 0.00000 -0.00167 -0.00167 1.92018 A27 1.87580 0.00014 0.00000 0.00143 0.00143 1.87723 A28 1.91756 0.00023 0.00000 -0.00006 -0.00006 1.91751 A29 1.90479 -0.00003 0.00000 0.00032 0.00032 1.90511 A30 1.85707 -0.00002 0.00000 0.00052 0.00052 1.85758 A31 1.54871 0.00029 0.00000 -0.00844 -0.00844 1.54027 A32 1.88201 -0.00018 0.00000 -0.00389 -0.00390 1.87810 A33 1.74559 -0.00001 0.00000 0.00389 0.00393 1.74951 A34 2.20070 -0.00003 0.00000 0.00212 0.00208 2.20278 A35 2.10216 -0.00015 0.00000 0.00062 0.00063 2.10279 A36 1.86636 0.00010 0.00000 0.00198 0.00195 1.86831 A37 1.87422 0.00002 0.00000 0.00419 0.00420 1.87841 A38 1.54472 0.00027 0.00000 0.00425 0.00424 1.54896 A39 1.75546 -0.00031 0.00000 -0.00670 -0.00670 1.74876 A40 2.20166 -0.00005 0.00000 -0.00086 -0.00088 2.20078 A41 1.86611 0.00020 0.00000 0.00197 0.00196 1.86807 A42 2.10300 -0.00018 0.00000 -0.00259 -0.00256 2.10044 A43 2.35146 0.00000 0.00000 0.00122 0.00124 2.35270 A44 1.90385 -0.00013 0.00000 -0.00150 -0.00154 1.90230 A45 2.02785 0.00013 0.00000 0.00027 0.00029 2.02814 A46 2.35110 0.00003 0.00000 0.00113 0.00115 2.35225 A47 1.90417 -0.00014 0.00000 -0.00227 -0.00230 1.90187 A48 2.02788 0.00011 0.00000 0.00113 0.00115 2.02903 A49 1.88425 -0.00004 0.00000 -0.00011 -0.00012 1.88413 D1 0.01821 -0.00004 0.00000 -0.00625 -0.00624 0.01196 D2 -2.95017 -0.00012 0.00000 -0.00571 -0.00570 -2.95587 D3 -2.72369 0.00019 0.00000 -0.00144 -0.00144 -2.72513 D4 0.59112 0.00011 0.00000 -0.00090 -0.00090 0.59022 D5 1.81836 0.00010 0.00000 -0.00053 -0.00052 1.81784 D6 -1.15002 0.00002 0.00000 0.00000 0.00002 -1.15000 D7 2.96542 0.00017 0.00000 0.00801 0.00801 2.97343 D8 0.80675 0.00009 0.00000 0.00968 0.00968 0.81643 D9 -1.20916 0.00006 0.00000 0.00914 0.00915 -1.20002 D10 -0.56141 0.00001 0.00000 0.00283 0.00283 -0.55858 D11 -2.72007 -0.00007 0.00000 0.00450 0.00450 -2.71558 D12 1.54720 -0.00010 0.00000 0.00397 0.00396 1.55116 D13 1.19721 0.00006 0.00000 0.00420 0.00420 1.20142 D14 -0.96145 -0.00002 0.00000 0.00586 0.00587 -0.95558 D15 -2.97737 -0.00005 0.00000 0.00533 0.00534 -2.97203 D16 3.12870 -0.00010 0.00000 0.00152 0.00152 3.13022 D17 -0.92748 -0.00004 0.00000 0.00307 0.00308 -0.92439 D18 1.18027 -0.00020 0.00000 0.00075 0.00077 1.18104 D19 1.00551 -0.00019 0.00000 0.00233 0.00233 1.00784 D20 -3.05067 -0.00014 0.00000 0.00388 0.00389 -3.04677 D21 -0.94293 -0.00029 0.00000 0.00156 0.00159 -0.94134 D22 -1.10514 -0.00027 0.00000 0.00210 0.00211 -1.10303 D23 1.12187 -0.00021 0.00000 0.00365 0.00368 1.12555 D24 -3.05357 -0.00037 0.00000 0.00133 0.00137 -3.05221 D25 2.96763 0.00011 0.00000 -0.00343 -0.00343 2.96420 D26 -0.00009 -0.00001 0.00000 -0.00492 -0.00491 -0.00500 D27 -0.00142 0.00001 0.00000 -0.00282 -0.00282 -0.00424 D28 -2.96914 -0.00012 0.00000 -0.00431 -0.00430 -2.97344 D29 2.95358 0.00004 0.00000 -0.00265 -0.00267 2.95091 D30 -0.59463 -0.00014 0.00000 0.00819 0.00820 -0.58643 D31 1.14913 0.00008 0.00000 -0.00130 -0.00131 1.14782 D32 -0.01349 -0.00005 0.00000 -0.00413 -0.00414 -0.01763 D33 2.72149 -0.00023 0.00000 0.00672 0.00673 2.72822 D34 -1.81794 -0.00002 0.00000 -0.00277 -0.00278 -1.82071 D35 2.73307 0.00003 0.00000 -0.00646 -0.00646 2.72661 D36 -1.53449 0.00008 0.00000 -0.00612 -0.00612 -1.54062 D37 0.57351 -0.00005 0.00000 -0.00649 -0.00650 0.56701 D38 -0.80075 -0.00007 0.00000 0.00485 0.00484 -0.79591 D39 1.21488 -0.00002 0.00000 0.00519 0.00518 1.22006 D40 -2.96031 -0.00015 0.00000 0.00481 0.00480 -2.95551 D41 0.97364 -0.00007 0.00000 -0.00047 -0.00045 0.97319 D42 2.98927 -0.00002 0.00000 -0.00012 -0.00011 2.98915 D43 -1.18592 -0.00015 0.00000 -0.00050 -0.00049 -1.18641 D44 3.04948 0.00014 0.00000 0.00652 0.00648 3.05596 D45 -1.00453 0.00018 0.00000 0.00464 0.00464 -0.99989 D46 0.94259 0.00023 0.00000 0.00720 0.00717 0.94976 D47 0.92630 0.00004 0.00000 0.00474 0.00473 0.93103 D48 -3.12771 0.00009 0.00000 0.00287 0.00288 -3.12483 D49 -1.18058 0.00014 0.00000 0.00542 0.00541 -1.17517 D50 -1.12511 0.00026 0.00000 0.00822 0.00820 -1.11691 D51 1.10406 0.00031 0.00000 0.00635 0.00636 1.11042 D52 3.05119 0.00036 0.00000 0.00891 0.00888 3.06008 D53 -0.00781 0.00001 0.00000 0.00158 0.00158 -0.00623 D54 2.15319 -0.00006 0.00000 -0.00096 -0.00096 2.15223 D55 -2.10003 0.00003 0.00000 -0.00019 -0.00019 -2.10021 D56 -2.16976 0.00010 0.00000 0.00311 0.00311 -2.16665 D57 -0.00876 0.00003 0.00000 0.00057 0.00057 -0.00819 D58 2.02121 0.00012 0.00000 0.00134 0.00134 2.02255 D59 2.08357 -0.00003 0.00000 0.00190 0.00190 2.08547 D60 -2.03862 -0.00010 0.00000 -0.00064 -0.00064 -2.03925 D61 -0.00865 -0.00001 0.00000 0.00013 0.00013 -0.00852 D62 -0.00050 0.00005 0.00000 -0.00460 -0.00459 -0.00509 D63 -1.76741 -0.00030 0.00000 -0.01320 -0.01319 -1.78059 D64 1.87116 -0.00020 0.00000 -0.00957 -0.00957 1.86160 D65 1.77755 0.00028 0.00000 -0.01794 -0.01796 1.75958 D66 0.01064 -0.00008 0.00000 -0.02655 -0.02656 -0.01592 D67 -2.63397 0.00002 0.00000 -0.02292 -0.02294 -2.65691 D68 -1.86437 0.00010 0.00000 -0.00822 -0.00823 -1.87260 D69 2.65191 -0.00026 0.00000 -0.01682 -0.01683 2.63508 D70 0.00730 -0.00016 0.00000 -0.01320 -0.01321 -0.00591 D71 1.18724 0.00020 0.00000 0.01911 0.01911 1.20635 D72 -1.96261 0.00034 0.00000 0.01728 0.01728 -1.94533 D73 -0.46142 -0.00010 0.00000 0.02659 0.02658 -0.43484 D74 2.67192 0.00003 0.00000 0.02476 0.02474 2.69666 D75 -3.13664 0.00003 0.00000 0.01704 0.01705 -3.11959 D76 -0.00330 0.00017 0.00000 0.01522 0.01521 0.01191 D77 -1.20421 -0.00005 0.00000 0.00867 0.00867 -1.19554 D78 1.94564 0.00007 0.00000 0.00966 0.00965 1.95528 D79 3.12429 -0.00001 0.00000 0.00615 0.00615 3.13044 D80 -0.00905 0.00010 0.00000 0.00714 0.00713 -0.00192 D81 0.44588 0.00005 0.00000 0.00904 0.00905 0.45493 D82 -2.68746 0.00016 0.00000 0.01003 0.01003 -2.67743 D83 -0.00239 -0.00011 0.00000 -0.01071 -0.01070 -0.01309 D84 3.13267 0.00000 0.00000 -0.01215 -0.01215 3.12052 D85 0.00696 0.00000 0.00000 0.00242 0.00243 0.00940 D86 -3.12809 0.00009 0.00000 0.00320 0.00320 -3.12489 Item Value Threshold Converged? Maximum Force 0.003626 0.000450 NO RMS Force 0.000357 0.000300 NO Maximum Displacement 0.063072 0.001800 NO RMS Displacement 0.008848 0.001200 NO Predicted change in Energy=-1.945884D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.203209 1.399130 -0.256943 2 1 0 1.072024 2.490335 -0.172266 3 6 0 0.803330 0.739485 -1.418396 4 1 0 0.366661 1.298882 -2.259799 5 6 0 0.772541 -0.657279 -1.407893 6 1 0 0.307870 -1.209559 -2.238941 7 6 0 1.149120 -1.314886 -0.238761 8 1 0 0.968176 -2.396795 -0.130469 9 6 0 2.209776 -0.734695 0.631915 10 1 0 2.093243 -1.111383 1.682879 11 1 0 3.200309 -1.122580 0.262271 12 6 0 2.237633 0.788194 0.625850 13 1 0 2.126422 1.175924 1.673453 14 1 0 3.244169 1.137843 0.262000 15 6 0 -0.493135 -0.608956 0.986275 16 1 0 -0.126344 -1.252547 1.789847 17 6 0 -0.463236 0.797349 0.968707 18 1 0 -0.081079 1.443441 1.763567 19 6 0 -1.648824 -1.031358 0.148499 20 6 0 -1.596260 1.247215 0.112609 21 8 0 -2.140972 -2.105058 -0.159472 22 8 0 -2.034738 2.332761 -0.232461 23 8 0 -2.283173 0.115613 -0.369837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102319 0.000000 3 C 1.394277 2.165759 0.000000 4 H 2.172854 2.504973 1.100710 0.000000 5 C 2.395617 3.394693 1.397144 2.171877 0.000000 6 H 3.396353 4.306309 2.171992 2.509217 1.100716 7 C 2.714616 3.806583 2.394066 3.395382 1.393243 8 H 3.805297 4.888412 3.394434 4.307423 2.167025 9 C 2.521201 3.513119 2.890514 3.986792 2.496488 10 H 3.295110 4.178137 3.835035 4.933069 3.391656 11 H 3.258376 4.215635 3.469501 4.500431 2.983288 12 C 1.490839 2.211994 2.497707 3.476824 2.893440 13 H 2.151412 2.499222 3.391251 4.310725 3.832534 14 H 2.122049 2.595387 2.990002 3.829550 3.481372 15 C 2.907849 3.660266 3.046565 3.862135 2.708563 16 H 3.603950 4.392624 3.889127 4.811702 3.374593 17 C 2.154390 2.554417 2.702924 3.370981 3.048165 18 H 2.394540 2.484569 3.376777 4.050783 3.898699 19 C 3.769051 4.461864 3.406480 3.910511 2.902637 20 C 2.827839 2.957405 2.891332 3.079618 3.398565 21 O 4.844830 5.607240 4.283133 4.720847 3.484706 22 O 3.369951 3.111339 3.464045 3.308433 4.266475 23 O 3.716856 4.115299 3.318915 3.463192 3.318480 6 7 8 9 10 6 H 0.000000 7 C 2.172445 0.000000 8 H 2.508224 1.102268 0.000000 9 C 3.476285 1.489862 2.210288 0.000000 10 H 4.310205 2.150693 2.491242 1.122497 0.000000 11 H 3.824897 2.120234 2.600055 1.126165 1.801068 12 C 3.990242 2.520984 3.511081 1.523156 2.178658 13 H 4.929959 3.288741 4.166532 2.177663 2.287567 14 H 4.515181 3.264334 4.222303 2.170992 2.898714 15 C 3.377033 2.167038 2.564940 2.728939 2.725260 16 H 4.052348 2.397071 2.488954 2.658277 2.226643 17 C 3.861514 2.918768 3.668743 3.099287 3.269386 18 H 4.817651 3.623683 4.408596 3.357518 3.355788 19 C 3.091969 2.838811 2.964950 3.900063 4.045219 20 C 3.897593 3.771596 4.462536 4.322448 4.652007 21 O 3.335106 3.384577 3.122940 4.629600 4.723370 22 O 4.697001 4.841728 5.603267 5.307762 5.707091 23 O 3.458776 3.720772 4.115915 4.681145 4.987201 11 12 13 14 15 11 H 0.000000 12 C 2.170252 0.000000 13 H 2.903066 1.122575 0.000000 14 H 2.260849 1.125947 1.800836 0.000000 15 C 3.798621 3.088532 3.243469 4.188475 0.000000 16 H 3.662923 3.332852 3.314510 4.405524 1.092919 17 C 4.196038 2.722559 2.710408 3.789488 1.406732 18 H 4.427851 2.664615 2.225477 3.661334 2.233004 19 C 4.851325 4.317775 4.631421 5.353475 1.488593 20 C 5.352140 3.895234 4.037286 4.843969 2.329280 21 O 5.447239 5.306583 5.686397 6.300301 2.503283 22 O 6.292048 4.623369 4.720809 5.434996 3.537733 23 O 5.656965 4.677760 4.974316 5.656472 2.359719 16 17 18 19 20 16 H 0.000000 17 C 2.233795 0.000000 18 H 2.696496 1.093290 0.000000 19 C 2.249643 2.328632 3.345280 0.000000 20 C 3.350013 1.489640 2.249431 2.279461 0.000000 21 O 2.930076 3.537167 4.531345 1.220609 3.407120 22 O 4.537194 2.503980 2.931178 3.407544 1.220552 23 O 3.344847 2.359795 3.341221 1.409472 1.408945 21 22 23 21 O 0.000000 22 O 4.439691 0.000000 23 O 2.235140 2.235250 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 1.302658 -1.357675 0.285530 2 1 0 1.153647 -2.444380 0.176095 3 6 0 0.850402 -0.706557 1.432490 4 1 0 0.354240 -1.268548 2.238438 5 6 0 0.849667 0.690550 1.442488 6 1 0 0.349544 1.240615 2.254202 7 6 0 1.306827 1.356849 0.307509 8 1 0 1.155237 2.443939 0.206262 9 6 0 2.403508 0.766399 -0.510017 10 1 0 2.355759 1.160952 -1.559802 11 1 0 3.379006 1.127003 -0.078026 12 6 0 2.398919 -0.756659 -0.526623 13 1 0 2.340203 -1.126425 -1.584924 14 1 0 3.375205 -1.133598 -0.111246 15 6 0 -0.276501 0.705166 -1.020811 16 1 0 0.149503 1.352298 -1.791664 17 6 0 -0.277262 -0.701562 -1.023960 18 1 0 0.136440 -1.344130 -1.805779 19 6 0 -1.469458 1.140448 -0.244092 20 6 0 -1.467008 -1.139010 -0.241546 21 8 0 -1.955854 2.220039 0.052202 22 8 0 -1.947409 -2.219636 0.060465 23 8 0 -2.156649 0.000169 0.218663 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578768 0.8572350 0.6504140 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 468.5754830975 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: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\extended\opt ts endo am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 -0.003510 -0.000689 -0.003193 Ang= -0.55 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) = -0.514864134625E-01 A.U. after 14 cycles NFock= 13 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 0.000089093 -0.000555725 -0.000821531 2 1 0.000037689 0.000058034 0.000055269 3 6 -0.000075453 0.000200314 0.000553497 4 1 0.000136106 -0.000035997 -0.000008384 5 6 -0.000120415 0.000058064 0.000421098 6 1 0.000216792 0.000047728 -0.000044342 7 6 -0.000585614 0.000189026 -0.000282945 8 1 -0.000078431 -0.000022267 -0.000176535 9 6 0.000372521 0.000241978 0.000148094 10 1 0.000096234 0.000057155 0.000030204 11 1 -0.000005894 0.000018478 0.000003272 12 6 -0.000166592 -0.000028429 0.000134823 13 1 0.000111655 0.000065238 -0.000022592 14 1 -0.000035757 -0.000087961 -0.000101292 15 6 0.000200251 -0.002337550 0.000317812 16 1 -0.000190988 0.000038705 0.000193357 17 6 0.000265455 0.002313328 0.000162641 18 1 0.000047417 0.000007867 0.000006259 19 6 -0.000093447 -0.000023763 -0.000610472 20 6 -0.000279787 -0.000220727 -0.000152444 21 8 0.000069321 0.000148531 0.000016022 22 8 0.000011806 -0.000107412 0.000052179 23 8 -0.000021962 -0.000024616 0.000126010 ------------------------------------------------------------------- Cartesian Forces: Max 0.002337550 RMS 0.000452897 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001675900 RMS 0.000186670 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 8 9 10 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08847 0.00096 0.00203 0.00688 0.00751 Eigenvalues --- 0.00899 0.01130 0.01542 0.01791 0.02005 Eigenvalues --- 0.02470 0.02971 0.03089 0.03215 0.03389 Eigenvalues --- 0.03502 0.03642 0.03661 0.03809 0.03892 Eigenvalues --- 0.03916 0.04210 0.04576 0.04879 0.05610 Eigenvalues --- 0.05939 0.06608 0.06719 0.07044 0.07072 Eigenvalues --- 0.08464 0.09412 0.09490 0.09590 0.09868 Eigenvalues --- 0.13537 0.15238 0.16604 0.17337 0.20703 Eigenvalues --- 0.26451 0.29160 0.29996 0.31083 0.32218 Eigenvalues --- 0.32294 0.32377 0.33533 0.33587 0.33942 Eigenvalues --- 0.34441 0.35585 0.36247 0.36399 0.37762 Eigenvalues --- 0.40375 0.41376 0.44293 0.57261 0.60497 Eigenvalues --- 0.75312 1.18743 1.19578 Eigenvectors required to have negative eigenvalues: R11 R4 R6 D69 D67 1 0.57441 0.54347 0.19517 0.13783 -0.13210 D33 D3 D30 D4 D82 1 0.12952 -0.12912 0.12039 -0.11656 -0.11357 RFO step: Lambda0=7.157175480D-07 Lambda=-4.84133408D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00912910 RMS(Int)= 0.00003367 Iteration 2 RMS(Cart)= 0.00004541 RMS(Int)= 0.00000993 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000993 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08308 0.00006 0.00000 0.00016 0.00016 2.08324 R2 2.63480 -0.00063 0.00000 -0.00122 -0.00123 2.63358 R3 2.81728 0.00001 0.00000 -0.00048 -0.00048 2.81679 R4 4.07121 0.00010 0.00000 0.00757 0.00755 4.07876 R5 2.08004 -0.00007 0.00000 -0.00022 -0.00022 2.07982 R6 2.64022 -0.00015 0.00000 0.00184 0.00183 2.64205 R7 2.08005 -0.00008 0.00000 -0.00017 -0.00017 2.07988 R8 2.63285 -0.00035 0.00000 0.00027 0.00027 2.63312 R9 2.08298 0.00002 0.00000 0.00038 0.00038 2.08337 R10 2.81543 0.00051 0.00000 0.00166 0.00166 2.81710 R11 4.09511 -0.00025 0.00000 -0.00912 -0.00910 4.08601 R12 2.12121 0.00000 0.00000 -0.00008 -0.00008 2.12113 R13 2.12814 -0.00001 0.00000 -0.00018 -0.00018 2.12797 R14 2.87835 -0.00001 0.00000 -0.00109 -0.00110 2.87725 R15 2.12136 -0.00001 0.00000 -0.00023 -0.00023 2.12113 R16 2.12773 -0.00003 0.00000 0.00037 0.00037 2.12810 R17 2.06532 0.00006 0.00000 -0.00085 -0.00085 2.06447 R18 2.65834 0.00168 0.00000 0.01118 0.01119 2.66953 R19 2.81303 0.00023 0.00000 0.00082 0.00083 2.81386 R20 2.06602 0.00003 0.00000 -0.00101 -0.00101 2.06501 R21 2.81501 0.00015 0.00000 -0.00081 -0.00081 2.81420 R22 2.30662 -0.00016 0.00000 -0.00002 -0.00002 2.30660 R23 2.66352 0.00001 0.00000 -0.00128 -0.00128 2.66224 R24 2.30651 -0.00011 0.00000 0.00009 0.00009 2.30660 R25 2.66252 0.00009 0.00000 -0.00101 -0.00102 2.66150 A1 2.09231 0.00001 0.00000 0.00216 0.00214 2.09446 A2 2.02946 0.00000 0.00000 -0.00129 -0.00129 2.02817 A3 1.71202 -0.00005 0.00000 -0.00248 -0.00246 1.70956 A4 2.09253 -0.00003 0.00000 0.00055 0.00056 2.09309 A5 1.69100 -0.00002 0.00000 -0.00574 -0.00576 1.68524 A6 1.65626 0.00013 0.00000 0.00477 0.00476 1.66102 A7 2.10611 -0.00004 0.00000 0.00171 0.00171 2.10782 A8 2.06353 0.00015 0.00000 -0.00183 -0.00184 2.06170 A9 2.10027 -0.00008 0.00000 0.00052 0.00052 2.10079 A10 2.10045 -0.00009 0.00000 -0.00040 -0.00040 2.10005 A11 2.06261 0.00015 0.00000 0.00080 0.00079 2.06340 A12 2.10696 -0.00004 0.00000 0.00030 0.00030 2.10725 A13 2.09596 0.00000 0.00000 -0.00364 -0.00364 2.09232 A14 2.09325 -0.00022 0.00000 -0.00055 -0.00056 2.09270 A15 1.68684 0.00005 0.00000 0.00411 0.00412 1.69096 A16 2.02827 0.00018 0.00000 0.00230 0.00229 2.03056 A17 1.71106 -0.00015 0.00000 -0.00143 -0.00142 1.70964 A18 1.65318 0.00019 0.00000 0.00224 0.00223 1.65541 A19 1.92044 0.00010 0.00000 0.00208 0.00207 1.92251 A20 1.87573 0.00004 0.00000 -0.00015 -0.00014 1.87558 A21 1.98237 -0.00010 0.00000 -0.00144 -0.00144 1.98093 A22 1.85776 -0.00003 0.00000 -0.00055 -0.00055 1.85722 A23 1.91893 0.00006 0.00000 -0.00103 -0.00103 1.91791 A24 1.90390 -0.00006 0.00000 0.00116 0.00116 1.90506 A25 1.98165 0.00005 0.00000 0.00129 0.00128 1.98292 A26 1.92018 0.00004 0.00000 0.00057 0.00058 1.92076 A27 1.87723 -0.00008 0.00000 -0.00164 -0.00164 1.87559 A28 1.91751 0.00006 0.00000 0.00160 0.00159 1.91910 A29 1.90511 -0.00010 0.00000 -0.00178 -0.00177 1.90333 A30 1.85758 0.00001 0.00000 -0.00024 -0.00024 1.85735 A31 1.54027 0.00017 0.00000 0.01001 0.01003 1.55030 A32 1.87810 -0.00024 0.00000 -0.00324 -0.00329 1.87482 A33 1.74951 0.00004 0.00000 -0.00889 -0.00890 1.74061 A34 2.20278 0.00007 0.00000 -0.00170 -0.00170 2.20108 A35 2.10279 0.00010 0.00000 0.00559 0.00561 2.10840 A36 1.86831 -0.00016 0.00000 -0.00324 -0.00326 1.86505 A37 1.87841 -0.00016 0.00000 0.00019 0.00016 1.87857 A38 1.54896 0.00009 0.00000 -0.00058 -0.00056 1.54840 A39 1.74876 0.00018 0.00000 -0.00280 -0.00279 1.74597 A40 2.20078 0.00010 0.00000 0.00055 0.00055 2.20133 A41 1.86807 -0.00029 0.00000 -0.00142 -0.00141 1.86666 A42 2.10044 0.00016 0.00000 0.00253 0.00253 2.10297 A43 2.35270 0.00000 0.00000 -0.00165 -0.00165 2.35105 A44 1.90230 0.00002 0.00000 0.00237 0.00238 1.90468 A45 2.02814 -0.00003 0.00000 -0.00075 -0.00076 2.02738 A46 2.35225 -0.00004 0.00000 -0.00073 -0.00073 2.35152 A47 1.90187 0.00012 0.00000 0.00191 0.00191 1.90378 A48 2.02903 -0.00007 0.00000 -0.00118 -0.00118 2.02785 A49 1.88413 0.00031 0.00000 0.00034 0.00033 1.88446 D1 0.01196 0.00007 0.00000 0.00629 0.00629 0.01826 D2 -2.95587 -0.00006 0.00000 0.00365 0.00366 -2.95221 D3 -2.72513 0.00013 0.00000 0.00262 0.00261 -2.72252 D4 0.59022 0.00000 0.00000 -0.00003 -0.00002 0.59020 D5 1.81784 0.00000 0.00000 0.00036 0.00037 1.81821 D6 -1.15000 -0.00013 0.00000 -0.00228 -0.00226 -1.15226 D7 2.97343 0.00012 0.00000 -0.00648 -0.00648 2.96695 D8 0.81643 -0.00003 0.00000 -0.00994 -0.00994 0.80649 D9 -1.20002 -0.00002 0.00000 -0.00906 -0.00905 -1.20907 D10 -0.55858 0.00006 0.00000 -0.00217 -0.00217 -0.56075 D11 -2.71558 -0.00009 0.00000 -0.00564 -0.00564 -2.72122 D12 1.55116 -0.00008 0.00000 -0.00475 -0.00475 1.54641 D13 1.20142 0.00011 0.00000 -0.00591 -0.00593 1.19548 D14 -0.95558 -0.00004 0.00000 -0.00938 -0.00940 -0.96498 D15 -2.97203 -0.00003 0.00000 -0.00849 -0.00851 -2.98054 D16 3.13022 -0.00008 0.00000 0.01407 0.01408 -3.13888 D17 -0.92439 0.00002 0.00000 0.01448 0.01449 -0.90990 D18 1.18104 0.00021 0.00000 0.01673 0.01673 1.19777 D19 1.00784 -0.00007 0.00000 0.01379 0.01379 1.02163 D20 -3.04677 0.00003 0.00000 0.01420 0.01420 -3.03258 D21 -0.94134 0.00023 0.00000 0.01644 0.01644 -0.92490 D22 -1.10303 -0.00006 0.00000 0.01330 0.01331 -1.08972 D23 1.12555 0.00004 0.00000 0.01371 0.01372 1.13926 D24 -3.05221 0.00023 0.00000 0.01596 0.01596 -3.03625 D25 2.96420 0.00019 0.00000 0.00659 0.00658 2.97078 D26 -0.00500 0.00005 0.00000 0.00204 0.00204 -0.00296 D27 -0.00424 0.00005 0.00000 0.00384 0.00384 -0.00040 D28 -2.97344 -0.00009 0.00000 -0.00072 -0.00071 -2.97415 D29 2.95091 0.00006 0.00000 0.00264 0.00262 2.95353 D30 -0.58643 0.00000 0.00000 -0.00230 -0.00230 -0.58872 D31 1.14782 0.00021 0.00000 0.00270 0.00269 1.15050 D32 -0.01763 -0.00008 0.00000 -0.00186 -0.00187 -0.01949 D33 2.72822 -0.00014 0.00000 -0.00680 -0.00679 2.72143 D34 -1.82071 0.00007 0.00000 -0.00180 -0.00181 -1.82252 D35 2.72661 0.00002 0.00000 -0.00053 -0.00053 2.72608 D36 -1.54062 0.00006 0.00000 -0.00017 -0.00017 -1.54079 D37 0.56701 -0.00006 0.00000 0.00028 0.00028 0.56729 D38 -0.79591 -0.00008 0.00000 -0.00656 -0.00656 -0.80247 D39 1.22006 -0.00004 0.00000 -0.00620 -0.00621 1.21385 D40 -2.95551 -0.00015 0.00000 -0.00575 -0.00575 -2.96126 D41 0.97319 -0.00011 0.00000 -0.00658 -0.00658 0.96661 D42 2.98915 -0.00007 0.00000 -0.00623 -0.00623 2.98293 D43 -1.18641 -0.00019 0.00000 -0.00577 -0.00577 -1.19218 D44 3.05596 0.00005 0.00000 0.00960 0.00959 3.06555 D45 -0.99989 0.00014 0.00000 0.01090 0.01088 -0.98901 D46 0.94976 -0.00010 0.00000 0.00262 0.00264 0.95240 D47 0.93103 0.00007 0.00000 0.01271 0.01270 0.94372 D48 -3.12483 0.00016 0.00000 0.01400 0.01399 -3.11084 D49 -1.17517 -0.00007 0.00000 0.00573 0.00575 -1.16942 D50 -1.11691 -0.00013 0.00000 0.01014 0.01014 -1.10677 D51 1.11042 -0.00004 0.00000 0.01143 0.01143 1.12185 D52 3.06008 -0.00027 0.00000 0.00316 0.00319 3.06327 D53 -0.00623 -0.00005 0.00000 0.00116 0.00115 -0.00507 D54 2.15223 0.00009 0.00000 0.00407 0.00406 2.15629 D55 -2.10021 0.00008 0.00000 0.00366 0.00366 -2.09656 D56 -2.16665 -0.00015 0.00000 0.00028 0.00027 -2.16637 D57 -0.00819 -0.00001 0.00000 0.00318 0.00318 -0.00501 D58 2.02255 -0.00002 0.00000 0.00278 0.00278 2.02532 D59 2.08547 -0.00011 0.00000 0.00085 0.00085 2.08632 D60 -2.03925 0.00003 0.00000 0.00376 0.00376 -2.03550 D61 -0.00852 0.00002 0.00000 0.00335 0.00335 -0.00517 D62 -0.00509 0.00001 0.00000 -0.01314 -0.01313 -0.01822 D63 -1.78059 -0.00002 0.00000 -0.01279 -0.01278 -1.79337 D64 1.86160 0.00002 0.00000 -0.01682 -0.01681 1.84479 D65 1.75958 0.00007 0.00000 -0.00330 -0.00330 1.75629 D66 -0.01592 0.00004 0.00000 -0.00295 -0.00295 -0.01887 D67 -2.65691 0.00009 0.00000 -0.00698 -0.00699 -2.66390 D68 -1.87260 0.00014 0.00000 -0.00037 -0.00037 -1.87297 D69 2.63508 0.00010 0.00000 -0.00002 -0.00002 2.63506 D70 -0.00591 0.00015 0.00000 -0.00405 -0.00405 -0.00997 D71 1.20635 0.00019 0.00000 0.01582 0.01581 1.22216 D72 -1.94533 0.00012 0.00000 0.01238 0.01237 -1.93296 D73 -0.43484 -0.00005 0.00000 0.00811 0.00811 -0.42672 D74 2.69666 -0.00013 0.00000 0.00467 0.00467 2.70133 D75 -3.11959 -0.00011 0.00000 0.00765 0.00765 -3.11194 D76 0.01191 -0.00018 0.00000 0.00420 0.00421 0.01612 D77 -1.19554 -0.00019 0.00000 0.00163 0.00162 -1.19392 D78 1.95528 -0.00026 0.00000 0.00129 0.00127 1.95656 D79 3.13044 0.00000 0.00000 0.00301 0.00301 3.13345 D80 -0.00192 -0.00007 0.00000 0.00266 0.00267 0.00075 D81 0.45493 0.00006 0.00000 -0.00016 -0.00016 0.45477 D82 -2.67743 -0.00002 0.00000 -0.00050 -0.00050 -2.67793 D83 -0.01309 0.00013 0.00000 -0.00254 -0.00255 -0.01564 D84 3.12052 0.00008 0.00000 -0.00528 -0.00529 3.11523 D85 0.00940 -0.00004 0.00000 -0.00001 -0.00002 0.00938 D86 -3.12489 -0.00010 0.00000 -0.00028 -0.00029 -3.12518 Item Value Threshold Converged? Maximum Force 0.001676 0.000450 NO RMS Force 0.000187 0.000300 YES Maximum Displacement 0.046991 0.001800 NO RMS Displacement 0.009127 0.001200 NO Predicted change in Energy=-2.399868D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.207112 1.402756 -0.251887 2 1 0 1.078356 2.493716 -0.159605 3 6 0 0.800379 0.748804 -1.413400 4 1 0 0.364853 1.311325 -2.253156 5 6 0 0.764872 -0.648833 -1.404884 6 1 0 0.300561 -1.197996 -2.238074 7 6 0 1.141210 -1.310470 -0.237778 8 1 0 0.957113 -2.392705 -0.136200 9 6 0 2.208299 -0.736601 0.630733 10 1 0 2.094652 -1.112273 1.682331 11 1 0 3.195422 -1.129441 0.257500 12 6 0 2.242211 0.785588 0.625331 13 1 0 2.140392 1.174768 1.673223 14 1 0 3.248329 1.129572 0.254390 15 6 0 -0.492547 -0.612067 0.994404 16 1 0 -0.125211 -1.248434 1.802855 17 6 0 -0.467330 0.800142 0.969479 18 1 0 -0.092074 1.451899 1.762268 19 6 0 -1.643588 -1.038381 0.151448 20 6 0 -1.593962 1.239258 0.100213 21 8 0 -2.135714 -2.114137 -0.149254 22 8 0 -2.031998 2.320995 -0.257327 23 8 0 -2.274614 0.103592 -0.379977 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102401 0.000000 3 C 1.393628 2.166562 0.000000 4 H 2.173209 2.508005 1.100591 0.000000 5 C 2.394576 3.394791 1.398114 2.172971 0.000000 6 H 3.395687 4.307405 2.172542 2.510190 1.100623 7 C 2.714063 3.805509 2.395593 3.396806 1.393388 8 H 3.805444 4.887981 3.394832 4.307216 2.165087 9 C 2.521555 3.512315 2.892602 3.988622 2.496982 10 H 3.294586 4.174775 3.836966 4.934987 3.393227 11 H 3.259581 4.217015 3.472167 4.502539 2.983635 12 C 1.490582 2.210969 2.497330 3.476573 2.891689 13 H 2.151520 2.495357 3.391803 4.311338 3.833056 14 H 2.120733 2.596356 2.986464 3.825605 3.476129 15 C 2.915749 3.666791 3.053056 3.870557 2.709065 16 H 3.609135 4.393576 3.897432 4.821178 3.382508 17 C 2.158387 2.555810 2.699599 3.367374 3.042277 18 H 2.397315 2.479694 3.372786 4.043781 3.895931 19 C 3.774694 4.470060 3.408189 3.916257 2.893889 20 C 2.827848 2.963520 2.874794 3.062759 3.375545 21 O 4.853200 5.618065 4.291286 4.734239 3.483836 22 O 3.366754 3.116679 3.439571 3.278362 4.237835 23 O 3.718421 4.123550 3.307544 3.454592 3.294701 6 7 8 9 10 6 H 0.000000 7 C 2.172678 0.000000 8 H 2.505247 1.102470 0.000000 9 C 3.475975 1.490743 2.212765 0.000000 10 H 4.312272 2.152940 2.498110 1.122455 0.000000 11 H 3.822671 2.120816 2.600166 1.126072 1.800592 12 C 3.987944 2.520044 3.511830 1.522576 2.177361 13 H 4.930845 3.290395 4.171453 2.178240 2.287517 14 H 4.507692 3.261286 4.220031 2.169308 2.897560 15 C 3.379534 2.162221 2.559384 2.728064 2.723426 16 H 4.063612 2.402468 2.498143 2.661036 2.227298 17 C 3.856243 2.915399 3.666856 3.104081 3.275552 18 H 4.814441 3.626549 4.414290 3.370700 3.370926 19 C 3.084641 2.825000 2.946282 3.893304 4.040235 20 C 3.872598 3.754533 4.444663 4.317715 4.651739 21 O 3.337352 3.375195 3.105374 4.623465 4.717460 22 O 4.663421 4.822569 5.582869 5.302609 5.707789 23 O 3.431936 3.699682 4.090842 4.671613 4.982161 11 12 13 14 15 11 H 0.000000 12 C 2.170541 0.000000 13 H 2.902884 1.122455 0.000000 14 H 2.259634 1.126142 1.800737 0.000000 15 C 3.796290 3.093308 3.253604 4.192264 0.000000 16 H 3.664544 3.335939 3.319889 4.408336 1.092471 17 C 4.200709 2.731347 2.726868 3.798157 1.412654 18 H 4.442440 2.680574 2.251362 3.679114 2.238292 19 C 4.841028 4.318664 4.640294 5.351772 1.489031 20 C 5.345435 3.898434 4.052644 4.845986 2.332402 21 O 5.436551 5.307975 5.694154 6.298609 2.502831 22 O 6.284622 4.626600 4.738112 5.437205 3.541129 23 O 5.643407 4.677335 4.985511 5.653137 2.361536 16 17 18 19 20 16 H 0.000000 17 C 2.237906 0.000000 18 H 2.700841 1.092757 0.000000 19 C 2.253162 2.330863 3.347153 0.000000 20 C 3.353332 1.489211 2.250180 2.278756 0.000000 21 O 2.932967 3.539504 4.532879 1.220598 3.406022 22 O 4.541037 2.503245 2.932132 3.406371 1.220600 23 O 3.348532 2.360612 3.342249 1.408797 1.408406 21 22 23 21 O 0.000000 22 O 4.437660 0.000000 23 O 2.234020 2.234005 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 1.315516 -1.355923 0.270793 2 1 0 1.178137 -2.442257 0.143139 3 6 0 0.847580 -0.724811 1.421850 4 1 0 0.354331 -1.301323 2.219121 5 6 0 0.831221 0.672985 1.446796 6 1 0 0.324405 1.208286 2.264086 7 6 0 1.286631 1.357506 0.321824 8 1 0 1.123445 2.444519 0.236888 9 6 0 2.396876 0.789457 -0.494872 10 1 0 2.352427 1.192540 -1.541511 11 1 0 3.364589 1.158338 -0.052723 12 6 0 2.410178 -0.732739 -0.526196 13 1 0 2.367152 -1.094459 -1.587899 14 1 0 3.387204 -1.100602 -0.103947 15 6 0 -0.278252 0.713900 -1.024323 16 1 0 0.146016 1.364466 -1.792603 17 6 0 -0.273354 -0.698713 -1.033891 18 1 0 0.140759 -1.336242 -1.818866 19 6 0 -1.472689 1.136326 -0.241963 20 6 0 -1.456524 -1.142369 -0.245839 21 8 0 -1.967871 2.211521 0.055714 22 8 0 -1.929831 -2.225976 0.056882 23 8 0 -2.149992 -0.008916 0.221059 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2583127 0.8593573 0.6516316 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 468.7201620184 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: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\extended\opt ts endo am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 -0.003666 0.001002 -0.003104 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) = -0.514683059639E-01 A.U. after 14 cycles NFock= 13 Conv=0.25D-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 -0.000547308 -0.000159922 0.000506873 2 1 0.000066874 0.000035855 -0.000173161 3 6 -0.000089765 -0.001854529 -0.000000067 4 1 0.000054331 -0.000031476 0.000025638 5 6 0.000199697 0.001665985 -0.000380842 6 1 0.000035163 0.000039511 0.000019089 7 6 -0.000538112 0.000038033 0.000656674 8 1 0.000141139 0.000039666 0.000103219 9 6 -0.000247797 -0.000226477 -0.000094414 10 1 -0.000067168 -0.000119077 -0.000057348 11 1 0.000017955 0.000065052 -0.000042955 12 6 0.000140378 0.000301445 0.000014865 13 1 -0.000111572 -0.000020220 0.000010210 14 1 -0.000005447 0.000041476 -0.000021963 15 6 0.000231919 0.003868434 -0.001345991 16 1 -0.000370748 -0.000021538 0.000160690 17 6 0.000696394 -0.003133168 -0.000358785 18 1 0.000103856 -0.000135857 0.000125959 19 6 0.000249809 -0.000353101 0.000504125 20 6 0.000012386 0.000087492 0.000456492 21 8 0.000083186 -0.000237839 -0.000207497 22 8 -0.000064181 0.000225569 0.000004161 23 8 0.000009014 -0.000115311 0.000095027 ------------------------------------------------------------------- Cartesian Forces: Max 0.003868434 RMS 0.000726063 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002693988 RMS 0.000297975 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 9 10 11 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08467 -0.00504 0.00165 0.00628 0.00833 Eigenvalues --- 0.00916 0.01170 0.01532 0.01794 0.02029 Eigenvalues --- 0.02500 0.03000 0.03095 0.03216 0.03392 Eigenvalues --- 0.03528 0.03636 0.03663 0.03839 0.03893 Eigenvalues --- 0.04157 0.04209 0.04544 0.04889 0.05645 Eigenvalues --- 0.05920 0.06607 0.06820 0.07049 0.07253 Eigenvalues --- 0.08528 0.09442 0.09490 0.09605 0.09876 Eigenvalues --- 0.13539 0.15233 0.16765 0.17368 0.21679 Eigenvalues --- 0.26462 0.29322 0.29998 0.31221 0.32247 Eigenvalues --- 0.32294 0.32380 0.33535 0.33600 0.34141 Eigenvalues --- 0.34576 0.35607 0.36248 0.36403 0.37764 Eigenvalues --- 0.40436 0.41376 0.44819 0.57496 0.60501 Eigenvalues --- 0.75345 1.18743 1.19580 Eigenvectors required to have negative eigenvalues: R11 R4 R6 D69 D33 1 0.57090 0.53552 0.18364 0.15277 0.13610 D3 D82 D30 D4 D63 1 -0.13416 -0.13105 0.12284 -0.12160 0.12154 RFO step: Lambda0=5.598360440D-06 Lambda=-5.03587300D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07626606 RMS(Int)= 0.00321142 Iteration 2 RMS(Cart)= 0.00405322 RMS(Int)= 0.00086126 Iteration 3 RMS(Cart)= 0.00001426 RMS(Int)= 0.00086119 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00086119 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08324 0.00001 0.00000 0.00147 0.00147 2.08471 R2 2.63358 0.00023 0.00000 0.00279 0.00310 2.63668 R3 2.81679 -0.00032 0.00000 0.00048 0.00046 2.81726 R4 4.07876 -0.00043 0.00000 -0.02740 -0.02736 4.05140 R5 2.07982 -0.00006 0.00000 -0.00027 -0.00027 2.07955 R6 2.64205 -0.00156 0.00000 -0.01618 -0.01613 2.62593 R7 2.07988 -0.00005 0.00000 0.00020 0.00020 2.08007 R8 2.63312 0.00022 0.00000 -0.00214 -0.00240 2.63072 R9 2.08337 -0.00005 0.00000 -0.00089 -0.00089 2.08248 R10 2.81710 -0.00046 0.00000 -0.00359 -0.00313 2.81396 R11 4.08601 -0.00046 0.00000 0.07005 0.06960 4.15561 R12 2.12113 -0.00001 0.00000 0.00068 0.00068 2.12181 R13 2.12797 0.00001 0.00000 -0.00056 -0.00056 2.12741 R14 2.87725 -0.00029 0.00000 0.00157 0.00211 2.87937 R15 2.12113 0.00001 0.00000 -0.00113 -0.00113 2.12000 R16 2.12810 0.00002 0.00000 0.00136 0.00136 2.12946 R17 2.06447 0.00001 0.00000 0.00224 0.00224 2.06672 R18 2.66953 -0.00269 0.00000 -0.07873 -0.07941 2.59012 R19 2.81386 -0.00030 0.00000 -0.00535 -0.00541 2.80845 R20 2.06501 0.00005 0.00000 0.00670 0.00670 2.07171 R21 2.81420 -0.00006 0.00000 0.01450 0.01447 2.82867 R22 2.30660 0.00023 0.00000 -0.00020 -0.00020 2.30639 R23 2.66224 -0.00024 0.00000 0.00798 0.00809 2.67032 R24 2.30660 0.00022 0.00000 0.00036 0.00036 2.30696 R25 2.66150 -0.00006 0.00000 0.00208 0.00221 2.66372 A1 2.09446 0.00004 0.00000 0.01067 0.01029 2.10475 A2 2.02817 -0.00018 0.00000 -0.01787 -0.01790 2.01027 A3 1.70956 0.00017 0.00000 0.01428 0.01567 1.72523 A4 2.09309 0.00013 0.00000 -0.00296 -0.00280 2.09029 A5 1.68524 -0.00007 0.00000 -0.01835 -0.01802 1.66722 A6 1.66102 -0.00007 0.00000 0.03098 0.02926 1.69029 A7 2.10782 -0.00003 0.00000 -0.00055 -0.00060 2.10722 A8 2.06170 0.00008 0.00000 -0.00334 -0.00316 2.05854 A9 2.10079 -0.00006 0.00000 0.00510 0.00488 2.10567 A10 2.10005 0.00002 0.00000 -0.00003 0.00010 2.10015 A11 2.06340 -0.00010 0.00000 0.00554 0.00513 2.06853 A12 2.10725 0.00007 0.00000 -0.00454 -0.00437 2.10288 A13 2.09232 0.00010 0.00000 -0.00052 -0.00084 2.09147 A14 2.09270 0.00014 0.00000 0.00838 0.00857 2.10126 A15 1.69096 -0.00006 0.00000 0.01657 0.01534 1.70630 A16 2.03056 -0.00026 0.00000 -0.00247 -0.00229 2.02827 A17 1.70964 0.00017 0.00000 0.01867 0.01975 1.72939 A18 1.65541 -0.00008 0.00000 -0.05003 -0.05029 1.60512 A19 1.92251 -0.00008 0.00000 -0.00328 -0.00312 1.91940 A20 1.87558 0.00003 0.00000 0.00933 0.00921 1.88479 A21 1.98093 -0.00005 0.00000 -0.00698 -0.00705 1.97388 A22 1.85722 0.00001 0.00000 -0.00271 -0.00272 1.85450 A23 1.91791 0.00005 0.00000 0.00159 0.00104 1.91895 A24 1.90506 0.00003 0.00000 0.00252 0.00311 1.90816 A25 1.98292 -0.00026 0.00000 0.00276 0.00209 1.98501 A26 1.92076 0.00002 0.00000 -0.00047 -0.00041 1.92035 A27 1.87559 0.00008 0.00000 -0.00992 -0.00962 1.86597 A28 1.91910 0.00005 0.00000 0.00788 0.00770 1.92680 A29 1.90333 0.00013 0.00000 -0.00473 -0.00418 1.89916 A30 1.85735 -0.00001 0.00000 0.00410 0.00400 1.86135 A31 1.55030 -0.00001 0.00000 0.00302 0.00336 1.55366 A32 1.87482 0.00024 0.00000 0.00128 -0.00146 1.87336 A33 1.74061 -0.00032 0.00000 -0.06725 -0.06492 1.67569 A34 2.20108 -0.00014 0.00000 0.02155 0.02187 2.22295 A35 2.10840 -0.00041 0.00000 -0.02215 -0.02326 2.08514 A36 1.86505 0.00055 0.00000 0.02706 0.02602 1.89107 A37 1.87857 0.00017 0.00000 0.01120 0.00825 1.88683 A38 1.54840 0.00001 0.00000 -0.00193 -0.00063 1.54777 A39 1.74597 -0.00010 0.00000 0.01027 0.01155 1.75752 A40 2.20133 -0.00006 0.00000 0.01496 0.01486 2.21619 A41 1.86666 0.00014 0.00000 -0.00072 -0.00077 1.86589 A42 2.10297 -0.00014 0.00000 -0.02468 -0.02457 2.07839 A43 2.35105 0.00002 0.00000 0.00858 0.00886 2.35991 A44 1.90468 -0.00017 0.00000 -0.01536 -0.01720 1.88749 A45 2.02738 0.00015 0.00000 0.00623 0.00669 2.03408 A46 2.35152 -0.00003 0.00000 -0.00250 -0.00180 2.34972 A47 1.90378 -0.00008 0.00000 -0.00479 -0.00634 1.89743 A48 2.02785 0.00011 0.00000 0.00717 0.00792 2.03577 A49 1.88446 -0.00044 0.00000 -0.00803 -0.00967 1.87479 D1 0.01826 -0.00003 0.00000 -0.02399 -0.02419 -0.00593 D2 -2.95221 0.00001 0.00000 -0.03248 -0.03224 -2.98445 D3 -2.72252 0.00004 0.00000 0.00887 0.00850 -2.71403 D4 0.59020 0.00007 0.00000 0.00037 0.00044 0.59064 D5 1.81821 0.00014 0.00000 -0.01578 -0.01435 1.80386 D6 -1.15226 0.00017 0.00000 -0.02428 -0.02240 -1.17466 D7 2.96695 -0.00002 0.00000 0.00329 0.00246 2.96941 D8 0.80649 0.00009 0.00000 -0.00872 -0.00891 0.79758 D9 -1.20907 0.00004 0.00000 -0.00783 -0.00813 -1.21720 D10 -0.56075 -0.00004 0.00000 -0.02214 -0.02245 -0.58320 D11 -2.72122 0.00007 0.00000 -0.03415 -0.03382 -2.75503 D12 1.54641 0.00002 0.00000 -0.03327 -0.03304 1.51337 D13 1.19548 -0.00014 0.00000 -0.02555 -0.02653 1.16896 D14 -0.96498 -0.00003 0.00000 -0.03756 -0.03790 -1.00288 D15 -2.98054 -0.00008 0.00000 -0.03668 -0.03712 -3.01765 D16 -3.13888 -0.00007 0.00000 0.11777 0.11774 -3.02115 D17 -0.90990 -0.00009 0.00000 0.13549 0.13531 -0.77459 D18 1.19777 -0.00024 0.00000 0.11079 0.11105 1.30882 D19 1.02163 -0.00013 0.00000 0.10789 0.10803 1.12965 D20 -3.03258 -0.00016 0.00000 0.12561 0.12560 -2.90698 D21 -0.92490 -0.00030 0.00000 0.10091 0.10134 -0.82356 D22 -1.08972 -0.00023 0.00000 0.10827 0.10879 -0.98093 D23 1.13926 -0.00026 0.00000 0.12600 0.12636 1.26562 D24 -3.03625 -0.00040 0.00000 0.10130 0.10210 -2.93415 D25 2.97078 -0.00005 0.00000 0.01165 0.01134 2.98212 D26 -0.00296 0.00005 0.00000 0.00562 0.00596 0.00300 D27 -0.00040 -0.00001 0.00000 0.00376 0.00385 0.00346 D28 -2.97415 0.00008 0.00000 -0.00227 -0.00152 -2.97567 D29 2.95353 -0.00003 0.00000 -0.00983 -0.01055 2.94298 D30 -0.58872 -0.00012 0.00000 0.00488 0.00469 -0.58404 D31 1.15050 -0.00022 0.00000 -0.04201 -0.04334 1.10717 D32 -0.01949 0.00006 0.00000 -0.01634 -0.01639 -0.03588 D33 2.72143 -0.00002 0.00000 -0.00163 -0.00115 2.72029 D34 -1.82252 -0.00012 0.00000 -0.04853 -0.04917 -1.87169 D35 2.72608 0.00004 0.00000 -0.03386 -0.03436 2.69172 D36 -1.54079 0.00003 0.00000 -0.03361 -0.03410 -1.57489 D37 0.56729 0.00007 0.00000 -0.02833 -0.02825 0.53904 D38 -0.80247 0.00004 0.00000 -0.01934 -0.01944 -0.82191 D39 1.21385 0.00003 0.00000 -0.01908 -0.01919 1.19466 D40 -2.96126 0.00006 0.00000 -0.01380 -0.01334 -2.97459 D41 0.96661 0.00013 0.00000 -0.02480 -0.02346 0.94315 D42 2.98293 0.00013 0.00000 -0.02455 -0.02321 2.95972 D43 -1.19218 0.00016 0.00000 -0.01927 -0.01736 -1.20954 D44 3.06555 0.00003 0.00000 0.08986 0.09004 -3.12759 D45 -0.98901 -0.00007 0.00000 0.11435 0.11444 -0.87457 D46 0.95240 0.00047 0.00000 0.11717 0.11691 1.06931 D47 0.94372 -0.00010 0.00000 0.08221 0.08217 1.02589 D48 -3.11084 -0.00020 0.00000 0.10670 0.10657 -3.00427 D49 -1.16942 0.00034 0.00000 0.10952 0.10904 -1.06039 D50 -1.10677 0.00015 0.00000 0.09168 0.09168 -1.01509 D51 1.12185 0.00005 0.00000 0.11617 0.11608 1.23793 D52 3.06327 0.00059 0.00000 0.11899 0.11855 -3.10137 D53 -0.00507 0.00002 0.00000 0.03385 0.03411 0.02903 D54 2.15629 -0.00010 0.00000 0.04131 0.04110 2.19739 D55 -2.09656 -0.00001 0.00000 0.04797 0.04786 -2.04870 D56 -2.16637 0.00012 0.00000 0.04201 0.04248 -2.12390 D57 -0.00501 -0.00001 0.00000 0.04947 0.04947 0.04446 D58 2.02532 0.00009 0.00000 0.05613 0.05623 2.08155 D59 2.08632 0.00005 0.00000 0.04292 0.04337 2.12969 D60 -2.03550 -0.00007 0.00000 0.05039 0.05036 -1.98514 D61 -0.00517 0.00003 0.00000 0.05705 0.05712 0.05196 D62 -0.01822 0.00007 0.00000 -0.12093 -0.12048 -0.13870 D63 -1.79337 -0.00006 0.00000 -0.13458 -0.13373 -1.92710 D64 1.84479 0.00008 0.00000 -0.10501 -0.10430 1.74049 D65 1.75629 0.00019 0.00000 -0.10575 -0.10671 1.64958 D66 -0.01887 0.00006 0.00000 -0.11939 -0.11996 -0.13882 D67 -2.66390 0.00020 0.00000 -0.08983 -0.09052 -2.75442 D68 -1.87297 0.00011 0.00000 -0.05708 -0.05741 -1.93038 D69 2.63506 -0.00002 0.00000 -0.07073 -0.07066 2.56440 D70 -0.00997 0.00012 0.00000 -0.04116 -0.04123 -0.05119 D71 1.22216 -0.00033 0.00000 0.16426 0.16725 1.38941 D72 -1.93296 -0.00037 0.00000 0.11013 0.11316 -1.81981 D73 -0.42672 -0.00003 0.00000 0.20665 0.20563 -0.22109 D74 2.70133 -0.00007 0.00000 0.15251 0.15154 2.85288 D75 -3.11194 -0.00003 0.00000 0.14740 0.14716 -2.96478 D76 0.01612 -0.00007 0.00000 0.09326 0.09307 0.10919 D77 -1.19392 0.00008 0.00000 -0.02594 -0.02784 -1.22176 D78 1.95656 0.00005 0.00000 -0.00759 -0.01057 1.94599 D79 3.13345 -0.00011 0.00000 -0.04206 -0.04130 3.09215 D80 0.00075 -0.00014 0.00000 -0.02370 -0.02403 -0.02328 D81 0.45477 0.00000 0.00000 -0.02753 -0.02739 0.42738 D82 -2.67793 -0.00002 0.00000 -0.00917 -0.01012 -2.68805 D83 -0.01564 0.00000 0.00000 -0.10777 -0.10586 -0.12150 D84 3.11523 -0.00003 0.00000 -0.15058 -0.14838 2.96685 D85 0.00938 0.00009 0.00000 0.08217 0.08171 0.09109 D86 -3.12518 0.00007 0.00000 0.09675 0.09550 -3.02967 Item Value Threshold Converged? Maximum Force 0.002694 0.000450 NO RMS Force 0.000298 0.000300 YES Maximum Displacement 0.469123 0.001800 NO RMS Displacement 0.076230 0.001200 NO Predicted change in Energy=-1.471997D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.221947 1.415513 -0.207961 2 1 0 1.139039 2.507749 -0.076993 3 6 0 0.804313 0.808675 -1.392911 4 1 0 0.380861 1.408119 -2.212878 5 6 0 0.753677 -0.579461 -1.430959 6 1 0 0.290871 -1.095561 -2.285976 7 6 0 1.116797 -1.289319 -0.289803 8 1 0 0.909320 -2.369797 -0.227124 9 6 0 2.180911 -0.770449 0.613419 10 1 0 2.027540 -1.165323 1.653258 11 1 0 3.167366 -1.183527 0.261789 12 6 0 2.252239 0.751334 0.640527 13 1 0 2.182040 1.127331 1.695167 14 1 0 3.257964 1.075033 0.248667 15 6 0 -0.474432 -0.552565 1.037230 16 1 0 -0.056166 -1.159886 1.844883 17 6 0 -0.483618 0.814849 0.943820 18 1 0 -0.181671 1.530704 1.717294 19 6 0 -1.605878 -1.084061 0.233461 20 6 0 -1.593414 1.179820 0.007998 21 8 0 -2.135489 -2.175403 0.098995 22 8 0 -2.067033 2.231504 -0.391967 23 8 0 -2.200460 -0.004200 -0.457301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.103181 0.000000 3 C 1.395269 2.174979 0.000000 4 H 2.174206 2.519132 1.100449 0.000000 5 C 2.386403 3.393022 1.389581 2.168147 0.000000 6 H 3.389770 4.310782 2.165018 2.506363 1.100728 7 C 2.708112 3.803093 2.390832 3.393522 1.392118 8 H 3.798246 4.885260 3.387148 4.300597 2.163041 9 C 2.524422 3.508383 2.900693 3.996785 2.500591 10 H 3.282352 4.156281 3.830419 4.927593 3.387973 11 H 3.280294 4.225448 3.505842 4.539297 3.009350 12 C 1.490828 2.199783 2.496928 3.474959 2.882319 13 H 2.150982 2.476682 3.396454 4.312296 3.837450 14 H 2.114191 2.578483 2.964141 3.801035 3.439470 15 C 2.881238 3.634598 3.064923 3.890888 2.756979 16 H 3.532764 4.309718 3.885739 4.821936 3.424015 17 C 2.143910 2.557535 2.668168 3.326265 3.019036 18 H 2.385376 2.432767 3.341686 3.972118 3.903738 19 C 3.799910 4.531231 3.469375 4.017794 2.931282 20 C 2.833452 3.039230 2.801677 2.980298 3.267186 21 O 4.925574 5.717117 4.446678 4.951607 3.638004 22 O 3.393683 3.233329 3.357225 3.160042 4.115511 23 O 3.713572 4.196042 3.250352 3.426356 3.163204 6 7 8 9 10 6 H 0.000000 7 C 2.168964 0.000000 8 H 2.499006 1.102001 0.000000 9 C 3.476269 1.489085 2.209382 0.000000 10 H 4.305631 2.149492 2.497401 1.122815 0.000000 11 H 3.843575 2.126095 2.597122 1.125776 1.798811 12 C 3.977739 2.513764 3.506808 1.523695 2.179378 13 H 4.936321 3.303792 4.188665 2.184433 2.298236 14 H 4.465371 3.234920 4.196351 2.167693 2.916508 15 C 3.453148 2.199053 2.610687 2.697765 2.648553 16 H 4.145910 2.439155 2.586360 2.583152 2.092506 17 C 3.831591 2.917307 3.667881 3.118020 3.275714 18 H 4.811105 3.696889 4.492763 3.477878 3.486155 19 C 3.153625 2.780089 2.862075 3.818702 3.901815 20 C 3.740349 3.678393 4.349567 4.291342 4.617130 21 O 3.569506 3.393180 3.068387 4.568351 4.557061 22 O 4.496259 4.747990 5.482501 5.297881 5.699729 23 O 3.277476 3.561429 3.914046 4.574930 4.866072 11 12 13 14 15 11 H 0.000000 12 C 2.173612 0.000000 13 H 2.892318 1.121858 0.000000 14 H 2.260415 1.126863 1.803527 0.000000 15 C 3.776522 3.048321 3.211195 4.147492 0.000000 16 H 3.591365 3.229855 3.203644 4.304210 1.093659 17 C 4.217625 2.753349 2.787095 3.814495 1.370631 18 H 4.549900 2.773222 2.397984 3.767704 2.210929 19 C 4.774364 4.291788 4.623328 5.321549 1.486170 20 C 5.321170 3.920809 4.135619 4.858475 2.304907 21 O 5.397276 5.302000 5.665410 6.298974 2.504595 22 O 6.284009 4.681138 4.861064 5.486659 3.511413 23 O 5.542694 4.647858 5.011964 5.608701 2.348084 16 17 18 19 20 16 H 0.000000 17 C 2.212285 0.000000 18 H 2.696535 1.096304 0.000000 19 C 2.236971 2.317313 3.326729 0.000000 20 C 3.348358 1.496869 2.244511 2.275115 0.000000 21 O 2.898790 3.519093 4.491272 1.220490 3.399948 22 O 4.533057 2.509670 2.914565 3.405407 1.220789 23 O 3.351665 2.362526 3.340704 1.413075 1.409578 21 22 23 21 O 0.000000 22 O 4.434700 0.000000 23 O 2.242278 2.240634 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 1.382838 -1.344966 0.112840 2 1 0 1.335365 -2.417563 -0.140714 3 6 0 0.883635 -0.880257 1.330058 4 1 0 0.430022 -1.574261 2.053648 5 6 0 0.795510 0.494045 1.515697 6 1 0 0.272161 0.904001 2.392991 7 6 0 1.204218 1.331938 0.481828 8 1 0 0.973092 2.408571 0.524839 9 6 0 2.330512 0.936076 -0.408189 10 1 0 2.226043 1.439895 -1.406169 11 1 0 3.284681 1.326840 0.043736 12 6 0 2.442083 -0.571843 -0.596279 13 1 0 2.441142 -0.830851 -1.687828 14 1 0 3.432025 -0.917305 -0.183372 15 6 0 -0.290249 0.715181 -1.008814 16 1 0 0.157293 1.415559 -1.719634 17 6 0 -0.269780 -0.654133 -1.065275 18 1 0 0.093517 -1.274652 -1.892834 19 6 0 -1.478456 1.133236 -0.220081 20 6 0 -1.420945 -1.141049 -0.241657 21 8 0 -2.042500 2.192799 0.000771 22 8 0 -1.889379 -2.239240 0.013047 23 8 0 -2.083313 -0.027259 0.313004 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2585286 0.8657728 0.6575495 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 469.5243095381 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: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\extended\opt ts endo am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999481 -0.029290 -0.000575 -0.013429 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) = -0.483305165142E-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 0.004284437 0.001557269 -0.005898944 2 1 -0.001551280 -0.000519193 -0.000979933 3 6 0.002491410 0.013383845 0.004281717 4 1 -0.000409437 0.000207393 0.000003774 5 6 0.000611060 -0.014311013 0.002173899 6 1 -0.000677631 -0.000130621 -0.000009656 7 6 0.003513167 -0.001153111 -0.004854676 8 1 -0.000599075 0.000047130 0.000660712 9 6 -0.000359970 0.001635058 0.000756080 10 1 0.001155217 -0.000136522 0.000119405 11 1 -0.000233185 0.000254720 -0.000555168 12 6 0.000127754 -0.000567071 -0.000319119 13 1 -0.000470870 -0.000709697 0.000119985 14 1 0.000040225 0.000124949 0.000621336 15 6 -0.000235285 -0.039697017 0.007327077 16 1 -0.000031652 0.000105286 0.000601587 17 6 -0.005276755 0.037476872 0.001752462 18 1 0.002351045 -0.000416766 -0.001293799 19 6 -0.003462308 0.001086578 -0.002413182 20 6 -0.001827237 0.001964962 -0.002372419 21 8 0.002282646 0.001017860 -0.002215775 22 8 0.000941760 -0.001968974 -0.000193491 23 8 -0.002664036 0.000748064 0.002688128 ------------------------------------------------------------------- Cartesian Forces: Max 0.039697017 RMS 0.007276823 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031161475 RMS 0.003100156 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 --- -0.08490 0.00000 0.00190 0.00692 0.00834 Eigenvalues --- 0.00926 0.01221 0.01531 0.01800 0.02050 Eigenvalues --- 0.02497 0.02997 0.03094 0.03217 0.03401 Eigenvalues --- 0.03512 0.03636 0.03665 0.03836 0.03886 Eigenvalues --- 0.04182 0.04201 0.04534 0.04886 0.05629 Eigenvalues --- 0.05912 0.06606 0.06818 0.07050 0.07246 Eigenvalues --- 0.08535 0.09464 0.09479 0.09624 0.09861 Eigenvalues --- 0.13498 0.15168 0.16837 0.17314 0.22477 Eigenvalues --- 0.26457 0.29423 0.29958 0.31351 0.32250 Eigenvalues --- 0.32294 0.32380 0.33533 0.33592 0.34285 Eigenvalues --- 0.34804 0.35607 0.36248 0.36405 0.37744 Eigenvalues --- 0.40451 0.41285 0.45051 0.57828 0.60498 Eigenvalues --- 0.75327 1.18735 1.19579 Eigenvectors required to have negative eigenvalues: R11 R4 R6 D69 D33 1 -0.57529 -0.53016 -0.18417 -0.14730 -0.13627 D3 D82 D67 D30 D4 1 0.13267 0.12992 0.12500 -0.12362 0.12143 RFO step: Lambda0=2.440040014D-04 Lambda=-5.60710150D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02243693 RMS(Int)= 0.00054362 Iteration 2 RMS(Cart)= 0.00063368 RMS(Int)= 0.00016575 Iteration 3 RMS(Cart)= 0.00000059 RMS(Int)= 0.00016575 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08471 -0.00051 0.00000 -0.00008 -0.00008 2.08462 R2 2.63668 -0.00423 0.00000 -0.00402 -0.00397 2.63271 R3 2.81726 0.00233 0.00000 0.00265 0.00269 2.81995 R4 4.05140 0.00342 0.00000 -0.03460 -0.03461 4.01679 R5 2.07955 0.00027 0.00000 -0.00026 -0.00026 2.07929 R6 2.62593 0.01280 0.00000 0.02216 0.02214 2.64807 R7 2.08007 0.00035 0.00000 -0.00038 -0.00038 2.07970 R8 2.63072 -0.00296 0.00000 -0.00338 -0.00344 2.62728 R9 2.08248 0.00010 0.00000 -0.00022 -0.00022 2.08226 R10 2.81396 0.00226 0.00000 0.00009 0.00022 2.81418 R11 4.15561 0.00312 0.00000 -0.02443 -0.02455 4.13106 R12 2.12181 0.00000 0.00000 -0.00029 -0.00029 2.12152 R13 2.12741 -0.00012 0.00000 0.00003 0.00003 2.12744 R14 2.87937 0.00358 0.00000 -0.00151 -0.00129 2.87807 R15 2.12000 -0.00010 0.00000 0.00032 0.00032 2.12033 R16 2.12946 -0.00014 0.00000 -0.00111 -0.00111 2.12835 R17 2.06672 0.00037 0.00000 -0.00547 -0.00547 2.06125 R18 2.59012 0.03116 0.00000 0.10500 0.10470 2.69482 R19 2.80845 0.00201 0.00000 -0.00401 -0.00402 2.80443 R20 2.07171 -0.00054 0.00000 -0.00520 -0.00520 2.06651 R21 2.82867 0.00120 0.00000 -0.00654 -0.00659 2.82208 R22 2.30639 -0.00166 0.00000 -0.00004 -0.00004 2.30635 R23 2.67032 0.00312 0.00000 -0.00503 -0.00493 2.66540 R24 2.30696 -0.00200 0.00000 -0.00048 -0.00048 2.30647 R25 2.66372 0.00249 0.00000 -0.00535 -0.00527 2.65844 A1 2.10475 -0.00020 0.00000 -0.00861 -0.00865 2.09610 A2 2.01027 0.00232 0.00000 0.00940 0.00949 2.01975 A3 1.72523 -0.00194 0.00000 -0.00912 -0.00904 1.71620 A4 2.09029 -0.00209 0.00000 -0.00349 -0.00356 2.08673 A5 1.66722 0.00152 0.00000 0.02020 0.02041 1.68764 A6 1.69029 0.00022 0.00000 -0.00549 -0.00568 1.68460 A7 2.10722 -0.00055 0.00000 0.00300 0.00295 2.11017 A8 2.05854 0.00078 0.00000 0.00002 0.00013 2.05867 A9 2.10567 -0.00015 0.00000 -0.00401 -0.00408 2.10159 A10 2.10015 -0.00028 0.00000 -0.00236 -0.00236 2.09778 A11 2.06853 0.00086 0.00000 -0.00317 -0.00316 2.06536 A12 2.10288 -0.00049 0.00000 0.00483 0.00481 2.10769 A13 2.09147 -0.00009 0.00000 0.00167 0.00170 2.09318 A14 2.10126 -0.00212 0.00000 -0.00267 -0.00274 2.09852 A15 1.70630 0.00177 0.00000 0.01185 0.01178 1.71808 A16 2.02827 0.00218 0.00000 0.00190 0.00194 2.03021 A17 1.72939 -0.00188 0.00000 -0.01534 -0.01529 1.71410 A18 1.60512 0.00009 0.00000 0.00048 0.00050 1.60561 A19 1.91940 0.00000 0.00000 0.00133 0.00134 1.92074 A20 1.88479 -0.00040 0.00000 -0.00133 -0.00137 1.88342 A21 1.97388 0.00109 0.00000 0.00183 0.00186 1.97574 A22 1.85450 0.00005 0.00000 0.00031 0.00032 1.85481 A23 1.91895 0.00034 0.00000 -0.00009 -0.00011 1.91883 A24 1.90816 -0.00117 0.00000 -0.00219 -0.00219 1.90597 A25 1.98501 0.00193 0.00000 0.00286 0.00280 1.98781 A26 1.92035 -0.00020 0.00000 0.00094 0.00093 1.92128 A27 1.86597 -0.00065 0.00000 0.00087 0.00090 1.86687 A28 1.92680 -0.00035 0.00000 -0.00840 -0.00835 1.91845 A29 1.89916 -0.00118 0.00000 0.00274 0.00272 1.90188 A30 1.86135 0.00033 0.00000 0.00128 0.00127 1.86262 A31 1.55366 -0.00026 0.00000 -0.00640 -0.00689 1.54677 A32 1.87336 -0.00250 0.00000 -0.00597 -0.00599 1.86737 A33 1.67569 0.00337 0.00000 0.02663 0.02685 1.70254 A34 2.22295 0.00135 0.00000 -0.01883 -0.01879 2.20416 A35 2.08514 0.00294 0.00000 0.03655 0.03658 2.12173 A36 1.89107 -0.00420 0.00000 -0.02020 -0.02036 1.87071 A37 1.88683 -0.00259 0.00000 -0.01179 -0.01182 1.87501 A38 1.54777 -0.00033 0.00000 0.00344 0.00313 1.55090 A39 1.75752 0.00307 0.00000 0.02731 0.02737 1.78489 A40 2.21619 0.00114 0.00000 -0.01559 -0.01560 2.20058 A41 1.86589 -0.00238 0.00000 -0.01258 -0.01262 1.85326 A42 2.07839 0.00147 0.00000 0.02099 0.02084 2.09923 A43 2.35991 0.00013 0.00000 -0.00580 -0.00568 2.35424 A44 1.88749 0.00050 0.00000 0.01552 0.01503 1.90251 A45 2.03408 -0.00062 0.00000 -0.00852 -0.00837 2.02571 A46 2.34972 0.00052 0.00000 -0.00386 -0.00362 2.34610 A47 1.89743 0.00004 0.00000 0.01125 0.01077 1.90820 A48 2.03577 -0.00056 0.00000 -0.00738 -0.00714 2.02863 A49 1.87479 0.00628 0.00000 0.01320 0.01274 1.88753 D1 -0.00593 0.00023 0.00000 -0.00861 -0.00858 -0.01451 D2 -2.98445 -0.00027 0.00000 -0.00144 -0.00138 -2.98583 D3 -2.71403 -0.00041 0.00000 -0.00377 -0.00382 -2.71784 D4 0.59064 -0.00091 0.00000 0.00341 0.00338 0.59402 D5 1.80386 -0.00115 0.00000 -0.00876 -0.00865 1.79521 D6 -1.17466 -0.00165 0.00000 -0.00159 -0.00145 -1.17611 D7 2.96941 0.00074 0.00000 0.01120 0.01122 2.98064 D8 0.79758 -0.00008 0.00000 0.01944 0.01944 0.81702 D9 -1.21720 -0.00001 0.00000 0.01697 0.01697 -1.20024 D10 -0.58320 0.00082 0.00000 0.00249 0.00249 -0.58071 D11 -2.75503 0.00001 0.00000 0.01072 0.01071 -2.74432 D12 1.51337 0.00008 0.00000 0.00826 0.00823 1.52160 D13 1.16896 0.00227 0.00000 0.02211 0.02220 1.19116 D14 -1.00288 0.00146 0.00000 0.03034 0.03042 -0.97246 D15 -3.01765 0.00153 0.00000 0.02787 0.02794 -2.98971 D16 -3.02115 -0.00118 0.00000 -0.02277 -0.02280 -3.04395 D17 -0.77459 -0.00068 0.00000 -0.04094 -0.04099 -0.81558 D18 1.30882 0.00101 0.00000 -0.01663 -0.01640 1.29242 D19 1.12965 -0.00093 0.00000 -0.01688 -0.01686 1.11280 D20 -2.90698 -0.00043 0.00000 -0.03504 -0.03505 -2.94202 D21 -0.82356 0.00125 0.00000 -0.01073 -0.01046 -0.83402 D22 -0.98093 0.00086 0.00000 -0.01629 -0.01620 -0.99713 D23 1.26562 0.00136 0.00000 -0.03445 -0.03439 1.23124 D24 -2.93415 0.00304 0.00000 -0.01014 -0.00980 -2.94395 D25 2.98212 0.00039 0.00000 -0.00804 -0.00801 2.97412 D26 0.00300 -0.00020 0.00000 -0.00367 -0.00359 -0.00059 D27 0.00346 -0.00007 0.00000 -0.00155 -0.00153 0.00193 D28 -2.97567 -0.00066 0.00000 0.00282 0.00288 -2.97279 D29 2.94298 0.00054 0.00000 -0.00713 -0.00718 2.93580 D30 -0.58404 0.00094 0.00000 -0.00406 -0.00407 -0.58811 D31 1.10717 0.00168 0.00000 0.00315 0.00307 1.11024 D32 -0.03588 -0.00008 0.00000 -0.00206 -0.00205 -0.03793 D33 2.72029 0.00033 0.00000 0.00101 0.00107 2.72135 D34 -1.87169 0.00107 0.00000 0.00822 0.00821 -1.86348 D35 2.69172 0.00058 0.00000 0.01399 0.01396 2.70568 D36 -1.57489 0.00042 0.00000 0.01433 0.01429 -1.56060 D37 0.53904 -0.00064 0.00000 0.01181 0.01176 0.55080 D38 -0.82191 0.00053 0.00000 0.01696 0.01696 -0.80494 D39 1.19466 0.00037 0.00000 0.01729 0.01729 1.21195 D40 -2.97459 -0.00069 0.00000 0.01478 0.01477 -2.95983 D41 0.94315 -0.00125 0.00000 0.00024 0.00030 0.94345 D42 2.95972 -0.00141 0.00000 0.00057 0.00063 2.96035 D43 -1.20954 -0.00247 0.00000 -0.00194 -0.00189 -1.21143 D44 -3.12759 -0.00011 0.00000 0.01183 0.01178 -3.11582 D45 -0.87457 0.00065 0.00000 -0.01224 -0.01223 -0.88680 D46 1.06931 -0.00317 0.00000 -0.02531 -0.02549 1.04383 D47 1.02589 -0.00002 0.00000 0.01084 0.01085 1.03674 D48 -3.00427 0.00075 0.00000 -0.01323 -0.01315 -3.01742 D49 -1.06039 -0.00308 0.00000 -0.02630 -0.02641 -1.08679 D50 -1.01509 -0.00203 0.00000 0.01064 0.01056 -1.00453 D51 1.23793 -0.00127 0.00000 -0.01342 -0.01345 1.22448 D52 -3.10137 -0.00509 0.00000 -0.02649 -0.02670 -3.12807 D53 0.02903 -0.00022 0.00000 -0.00914 -0.00909 0.01994 D54 2.19739 0.00068 0.00000 -0.01234 -0.01231 2.18508 D55 -2.04870 0.00018 0.00000 -0.01396 -0.01392 -2.06262 D56 -2.12390 -0.00126 0.00000 -0.01211 -0.01209 -2.13599 D57 0.04446 -0.00035 0.00000 -0.01531 -0.01531 0.02915 D58 2.08155 -0.00085 0.00000 -0.01692 -0.01692 2.06464 D59 2.12969 -0.00084 0.00000 -0.01116 -0.01114 2.11855 D60 -1.98514 0.00007 0.00000 -0.01436 -0.01436 -1.99950 D61 0.05196 -0.00043 0.00000 -0.01598 -0.01597 0.03599 D62 -0.13870 0.00026 0.00000 0.01509 0.01515 -0.12355 D63 -1.92710 0.00230 0.00000 0.02820 0.02833 -1.89877 D64 1.74049 0.00159 0.00000 0.03553 0.03564 1.77613 D65 1.64958 -0.00156 0.00000 -0.00782 -0.00789 1.64169 D66 -0.13882 0.00049 0.00000 0.00529 0.00529 -0.13354 D67 -2.75442 -0.00022 0.00000 0.01262 0.01261 -2.74181 D68 -1.93038 -0.00085 0.00000 -0.00446 -0.00455 -1.93494 D69 2.56440 0.00119 0.00000 0.00865 0.00863 2.57303 D70 -0.05119 0.00048 0.00000 0.01598 0.01594 -0.03525 D71 1.38941 0.00033 0.00000 -0.06762 -0.06706 1.32236 D72 -1.81981 0.00062 0.00000 -0.04412 -0.04352 -1.86333 D73 -0.22109 -0.00166 0.00000 -0.08007 -0.08034 -0.30143 D74 2.85288 -0.00138 0.00000 -0.05657 -0.05681 2.79607 D75 -2.96478 -0.00203 0.00000 -0.06836 -0.06816 -3.03294 D76 0.10919 -0.00175 0.00000 -0.04486 -0.04463 0.06456 D77 -1.22176 -0.00138 0.00000 0.01273 0.01238 -1.20939 D78 1.94599 -0.00154 0.00000 0.01263 0.01205 1.95803 D79 3.09215 0.00099 0.00000 0.01867 0.01858 3.11073 D80 -0.02328 0.00084 0.00000 0.01857 0.01824 -0.00504 D81 0.42738 0.00033 0.00000 0.03728 0.03757 0.46495 D82 -2.68805 0.00018 0.00000 0.03718 0.03724 -2.65081 D83 -0.12150 0.00145 0.00000 0.05327 0.05381 -0.06769 D84 2.96685 0.00170 0.00000 0.07167 0.07228 3.03913 D85 0.09109 -0.00151 0.00000 -0.04559 -0.04558 0.04551 D86 -3.02967 -0.00165 0.00000 -0.04566 -0.04585 -3.07552 Item Value Threshold Converged? Maximum Force 0.031161 0.000450 NO RMS Force 0.003100 0.000300 NO Maximum Displacement 0.114795 0.001800 NO RMS Displacement 0.022565 0.001200 NO Predicted change in Energy=-2.886149D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.216752 1.413020 -0.218296 2 1 0 1.127188 2.506482 -0.103277 3 6 0 0.817338 0.800201 -1.403978 4 1 0 0.397233 1.390918 -2.231779 5 6 0 0.769919 -0.599925 -1.436154 6 1 0 0.312796 -1.118722 -2.292338 7 6 0 1.123470 -1.298756 -0.287430 8 1 0 0.913566 -2.377964 -0.213969 9 6 0 2.180975 -0.768637 0.617212 10 1 0 2.031024 -1.163385 1.657429 11 1 0 3.171399 -1.172685 0.266189 12 6 0 2.241323 0.752963 0.642746 13 1 0 2.152278 1.121397 1.698813 14 1 0 3.249732 1.085723 0.267414 15 6 0 -0.468476 -0.580846 1.027555 16 1 0 -0.035080 -1.175050 1.833073 17 6 0 -0.473573 0.842318 0.937232 18 1 0 -0.148961 1.538266 1.715782 19 6 0 -1.618082 -1.074934 0.229644 20 6 0 -1.609322 1.198083 0.035185 21 8 0 -2.130889 -2.166506 0.042456 22 8 0 -2.086418 2.248072 -0.364319 23 8 0 -2.247467 0.021044 -0.396554 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.103136 0.000000 3 C 1.393169 2.167769 0.000000 4 H 2.173986 2.511541 1.100314 0.000000 5 C 2.394742 3.399113 1.401299 2.176091 0.000000 6 H 3.395366 4.312462 2.173940 2.511790 1.100529 7 C 2.714261 3.809693 2.397085 3.397391 1.390299 8 H 3.803092 4.890368 3.395014 4.306116 2.162359 9 C 2.527336 3.515106 2.899304 3.995268 2.497169 10 H 3.289262 4.169523 3.834177 4.931499 3.387939 11 H 3.277383 4.225111 3.496189 4.528565 2.998855 12 C 1.492252 2.207413 2.493801 3.474270 2.883949 13 H 2.153035 2.493351 3.393014 4.313048 3.834304 14 H 2.115666 2.580922 2.965065 3.804715 3.448626 15 C 2.892687 3.654657 3.077818 3.906478 2.757508 16 H 3.531757 4.319027 3.886738 4.826397 3.415646 17 C 2.125593 2.532694 2.673853 3.331952 3.042910 18 H 2.370973 2.423834 3.348339 3.987892 3.918023 19 C 3.798269 4.524807 3.480822 4.024987 2.950096 20 C 2.845549 3.036374 2.849242 3.033575 3.325427 21 O 4.907922 5.698519 4.425558 4.921262 3.613191 22 O 3.410216 3.234530 3.407202 3.223452 4.173558 23 O 3.737671 4.201394 3.318888 3.498435 3.251306 6 7 8 9 10 6 H 0.000000 7 C 2.170084 0.000000 8 H 2.503245 1.101884 0.000000 9 C 3.475361 1.489201 2.210684 0.000000 10 H 4.307547 2.150454 2.495204 1.122659 0.000000 11 H 3.836742 2.125182 2.604047 1.125793 1.798913 12 C 3.979591 2.514831 3.507080 1.523011 2.178577 13 H 4.932659 3.295565 4.175964 2.177823 2.288372 14 H 4.476327 3.242619 4.205536 2.168698 2.911336 15 C 3.452736 2.186063 2.584774 2.687608 2.642649 16 H 4.140436 2.419519 2.556816 2.560155 2.073590 17 C 3.859298 2.938459 3.690479 3.121573 3.288546 18 H 4.830925 3.698733 4.493302 3.457927 3.471982 19 C 3.176570 2.798852 2.881653 3.831039 3.919486 20 C 3.805192 3.715702 4.383510 4.309651 4.632530 21 O 3.538461 3.384179 3.062543 4.569086 4.575577 22 O 4.561665 4.784275 5.515680 5.317385 5.716541 23 O 3.383491 3.621739 3.972494 4.611118 4.891544 11 12 13 14 15 11 H 0.000000 12 C 2.171395 0.000000 13 H 2.890299 1.122029 0.000000 14 H 2.259766 1.126273 1.804046 0.000000 15 C 3.765453 3.044690 3.196337 4.144916 0.000000 16 H 3.568843 3.211873 3.174308 4.283967 1.090765 17 C 4.218573 2.732283 2.748270 3.790897 1.426036 18 H 4.524971 2.735244 2.338754 3.722052 2.250862 19 C 4.790618 4.290323 4.604123 5.325925 1.484042 20 C 5.341273 3.923612 4.113779 4.865898 2.334720 21 O 5.399258 5.291492 5.647951 6.291158 2.499671 22 O 6.304265 4.688164 4.846902 5.497694 3.543703 23 O 5.588231 4.665307 4.995908 5.638580 2.356940 16 17 18 19 20 16 H 0.000000 17 C 2.250462 0.000000 18 H 2.718236 1.093552 0.000000 19 C 2.255416 2.342314 3.346003 0.000000 20 C 3.367848 1.493380 2.252285 2.281336 0.000000 21 O 2.929455 3.549696 4.522543 1.220467 3.404782 22 O 4.555687 2.504287 2.929913 3.408005 1.220534 23 O 3.361031 2.366469 3.341804 1.410466 1.406786 21 22 23 21 O 0.000000 22 O 4.433503 0.000000 23 O 2.234210 2.233077 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 1.358749 -1.361239 0.145275 2 1 0 1.284178 -2.440432 -0.070800 3 6 0 0.892496 -0.857625 1.357670 4 1 0 0.434131 -1.521015 2.106338 5 6 0 0.832174 0.533927 1.511238 6 1 0 0.326411 0.973001 2.384497 7 6 0 1.240118 1.333319 0.449407 8 1 0 1.025691 2.414077 0.460818 9 6 0 2.348052 0.889283 -0.441117 10 1 0 2.249942 1.374468 -1.448754 11 1 0 3.315320 1.263822 -0.003480 12 6 0 2.421914 -0.623808 -0.598156 13 1 0 2.391605 -0.897164 -1.685955 14 1 0 3.411793 -0.985255 -0.200682 15 6 0 -0.274500 0.729877 -1.006842 16 1 0 0.195935 1.394804 -1.732330 17 6 0 -0.272888 -0.695690 -1.043402 18 1 0 0.097888 -1.318558 -1.862192 19 6 0 -1.468492 1.147208 -0.230569 20 6 0 -1.451684 -1.134054 -0.238132 21 8 0 -1.999223 2.216090 0.025077 22 8 0 -1.940695 -2.216998 0.040798 23 8 0 -2.121148 -0.002210 0.261663 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2538117 0.8593021 0.6524907 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 468.6616613235 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: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\extended\opt ts endo am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999941 0.007447 -0.001625 0.007780 Ang= 1.25 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) = -0.502055758824E-01 A.U. after 15 cycles NFock= 14 Conv=0.29D-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 -0.000091241 0.000776104 0.003119869 2 1 -0.000366444 -0.000163263 -0.000419367 3 6 -0.001069455 -0.007458813 -0.002367002 4 1 0.000170018 -0.000091275 -0.000125030 5 6 -0.001122823 0.006727113 -0.002165498 6 1 -0.000085382 0.000117578 -0.000019575 7 6 -0.000801812 -0.000872075 0.004046225 8 1 0.000019410 -0.000421010 0.000154140 9 6 0.001451552 0.001082770 -0.000389935 10 1 0.001165003 -0.000187700 0.000132058 11 1 -0.000030069 0.000087080 -0.000395652 12 6 0.000675157 0.000558223 -0.000088208 13 1 -0.000321391 0.000026328 -0.000038475 14 1 0.000275091 -0.000011056 0.000585471 15 6 0.001493759 0.014611288 -0.005200692 16 1 -0.002520999 0.000208289 0.001485020 17 6 0.000054941 -0.015710396 -0.001254379 18 1 0.000103686 -0.000985774 0.000215803 19 6 -0.000041775 0.002373782 0.002126834 20 6 0.000815592 -0.000246097 0.002308477 21 8 0.000874474 -0.000954434 -0.001620815 22 8 0.000299092 0.000350023 -0.000752287 23 8 -0.000946385 0.000183314 0.000663015 ------------------------------------------------------------------- Cartesian Forces: Max 0.015710396 RMS 0.003120946 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012901628 RMS 0.001376983 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 11 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08767 -0.01443 0.00160 0.00413 0.00801 Eigenvalues --- 0.00895 0.01140 0.01530 0.01840 0.02094 Eigenvalues --- 0.02523 0.03015 0.03098 0.03262 0.03503 Eigenvalues --- 0.03552 0.03655 0.03669 0.03819 0.03927 Eigenvalues --- 0.04173 0.04244 0.04554 0.04907 0.05655 Eigenvalues --- 0.05938 0.06609 0.06830 0.07051 0.07369 Eigenvalues --- 0.08550 0.09454 0.09541 0.09624 0.09890 Eigenvalues --- 0.13537 0.15233 0.17004 0.17366 0.24114 Eigenvalues --- 0.26462 0.29957 0.29985 0.31594 0.32250 Eigenvalues --- 0.32294 0.32381 0.33547 0.33601 0.34431 Eigenvalues --- 0.35562 0.36245 0.36359 0.36468 0.37969 Eigenvalues --- 0.40525 0.41348 0.46390 0.59429 0.60509 Eigenvalues --- 0.75439 1.18741 1.19582 Eigenvectors required to have negative eigenvalues: R11 R4 R6 D82 D69 1 -0.56017 -0.53529 -0.18610 0.15042 -0.14450 D81 D33 D3 D74 D73 1 0.14066 -0.13438 0.12917 -0.12865 -0.12695 RFO step: Lambda0=4.367405743D-05 Lambda=-1.54570150D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05349339 RMS(Int)= 0.00734229 Iteration 2 RMS(Cart)= 0.00641970 RMS(Int)= 0.00082224 Iteration 3 RMS(Cart)= 0.00011108 RMS(Int)= 0.00081392 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00081392 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08462 -0.00018 0.00000 -0.00146 -0.00146 2.08316 R2 2.63271 0.00265 0.00000 -0.00077 -0.00113 2.63157 R3 2.81995 -0.00024 0.00000 -0.00579 -0.00528 2.81467 R4 4.01679 -0.00024 0.00000 0.06746 0.06778 4.08457 R5 2.07929 -0.00002 0.00000 0.00080 0.00080 2.08009 R6 2.64807 -0.00649 0.00000 -0.01222 -0.01283 2.63524 R7 2.07970 0.00000 0.00000 0.00100 0.00100 2.08070 R8 2.62728 0.00248 0.00000 -0.00328 -0.00349 2.62379 R9 2.08226 0.00042 0.00000 -0.00004 -0.00004 2.08222 R10 2.81418 0.00114 0.00000 0.01142 0.01139 2.82557 R11 4.13106 -0.00005 0.00000 0.10046 0.10016 4.23122 R12 2.12152 0.00003 0.00000 -0.00049 -0.00049 2.12103 R13 2.12744 0.00007 0.00000 0.00093 0.00093 2.12838 R14 2.87807 -0.00167 0.00000 -0.00270 -0.00210 2.87597 R15 2.12033 0.00000 0.00000 0.00115 0.00115 2.12148 R16 2.12835 0.00005 0.00000 -0.00049 -0.00049 2.12786 R17 2.06125 -0.00002 0.00000 0.00032 0.00032 2.06157 R18 2.69482 -0.01290 0.00000 -0.10400 -0.10417 2.59065 R19 2.80443 -0.00065 0.00000 0.00325 0.00293 2.80736 R20 2.06651 -0.00044 0.00000 0.00240 0.00240 2.06892 R21 2.82208 -0.00109 0.00000 -0.00493 -0.00470 2.81738 R22 2.30635 0.00073 0.00000 0.00115 0.00115 2.30749 R23 2.66540 -0.00135 0.00000 -0.00075 -0.00079 2.66460 R24 2.30647 0.00043 0.00000 0.00045 0.00045 2.30693 R25 2.65844 -0.00150 0.00000 -0.00263 -0.00234 2.65610 A1 2.09610 -0.00003 0.00000 -0.00733 -0.00793 2.08817 A2 2.01975 -0.00086 0.00000 0.00877 0.00904 2.02880 A3 1.71620 0.00053 0.00000 -0.00609 -0.00636 1.70984 A4 2.08673 0.00086 0.00000 0.00877 0.00876 2.09549 A5 1.68764 -0.00161 0.00000 -0.03157 -0.03149 1.65614 A6 1.68460 0.00123 0.00000 0.01481 0.01475 1.69935 A7 2.11017 0.00026 0.00000 0.00029 0.00023 2.11040 A8 2.05867 -0.00023 0.00000 0.00422 0.00404 2.06271 A9 2.10159 -0.00007 0.00000 -0.00754 -0.00750 2.09409 A10 2.09778 -0.00006 0.00000 -0.00474 -0.00481 2.09297 A11 2.06536 -0.00020 0.00000 0.00415 0.00420 2.06956 A12 2.10769 0.00022 0.00000 0.00013 0.00016 2.10785 A13 2.09318 -0.00016 0.00000 -0.00294 -0.00417 2.08900 A14 2.09852 0.00046 0.00000 -0.00968 -0.00920 2.08932 A15 1.71808 -0.00186 0.00000 -0.05497 -0.05436 1.66372 A16 2.03021 -0.00038 0.00000 0.02074 0.02125 2.05146 A17 1.71410 0.00055 0.00000 -0.01007 -0.01057 1.70353 A18 1.60561 0.00164 0.00000 0.04623 0.04502 1.65063 A19 1.92074 0.00058 0.00000 0.01226 0.01259 1.93333 A20 1.88342 0.00019 0.00000 -0.01073 -0.01046 1.87296 A21 1.97574 -0.00076 0.00000 0.00577 0.00481 1.98055 A22 1.85481 -0.00031 0.00000 -0.00493 -0.00505 1.84977 A23 1.91883 -0.00043 0.00000 -0.00608 -0.00587 1.91296 A24 1.90597 0.00078 0.00000 0.00290 0.00320 1.90917 A25 1.98781 -0.00070 0.00000 -0.00305 -0.00342 1.98439 A26 1.92128 0.00031 0.00000 0.00615 0.00622 1.92751 A27 1.86687 0.00025 0.00000 0.00236 0.00248 1.86936 A28 1.91845 -0.00025 0.00000 -0.00754 -0.00740 1.91105 A29 1.90188 0.00062 0.00000 0.00715 0.00724 1.90912 A30 1.86262 -0.00019 0.00000 -0.00488 -0.00493 1.85769 A31 1.54677 0.00042 0.00000 -0.00660 -0.00682 1.53995 A32 1.86737 0.00083 0.00000 0.00472 0.00416 1.87153 A33 1.70254 -0.00096 0.00000 0.00963 0.01026 1.71280 A34 2.20416 -0.00062 0.00000 -0.02776 -0.02719 2.17697 A35 2.12173 -0.00059 0.00000 0.01993 0.02083 2.14255 A36 1.87071 0.00100 0.00000 0.00602 0.00460 1.87531 A37 1.87501 0.00123 0.00000 0.01315 0.01283 1.88784 A38 1.55090 0.00007 0.00000 -0.01428 -0.01468 1.53622 A39 1.78489 -0.00145 0.00000 -0.00045 0.00003 1.78492 A40 2.20058 -0.00078 0.00000 -0.02124 -0.02053 2.18006 A41 1.85326 0.00142 0.00000 0.02476 0.02325 1.87651 A42 2.09923 -0.00071 0.00000 -0.00303 -0.00216 2.09707 A43 2.35424 -0.00016 0.00000 0.00199 0.00267 2.35691 A44 1.90251 0.00029 0.00000 0.00253 -0.00279 1.89972 A45 2.02571 -0.00011 0.00000 -0.00116 -0.00038 2.02533 A46 2.34610 -0.00009 0.00000 0.00537 0.00682 2.35292 A47 1.90820 0.00022 0.00000 -0.00815 -0.01149 1.89671 A48 2.02863 -0.00012 0.00000 0.00344 0.00490 2.03353 A49 1.88753 -0.00293 0.00000 -0.01308 -0.01796 1.86957 D1 -0.01451 0.00025 0.00000 0.00005 -0.00017 -0.01468 D2 -2.98583 0.00056 0.00000 0.02083 0.02075 -2.96508 D3 -2.71784 0.00053 0.00000 -0.02841 -0.02863 -2.74648 D4 0.59402 0.00084 0.00000 -0.00763 -0.00772 0.58631 D5 1.79521 -0.00014 0.00000 -0.02882 -0.02881 1.76640 D6 -1.17611 0.00017 0.00000 -0.00805 -0.00789 -1.18400 D7 2.98064 -0.00037 0.00000 0.01946 0.01941 3.00005 D8 0.81702 0.00023 0.00000 0.02687 0.02686 0.84388 D9 -1.20024 0.00016 0.00000 0.02818 0.02811 -1.17213 D10 -0.58071 -0.00046 0.00000 0.04278 0.04280 -0.53791 D11 -2.74432 0.00014 0.00000 0.05018 0.05025 -2.69408 D12 1.52160 0.00006 0.00000 0.05150 0.05150 1.57310 D13 1.19116 -0.00141 0.00000 0.01670 0.01676 1.20792 D14 -0.97246 -0.00081 0.00000 0.02411 0.02420 -0.94825 D15 -2.98971 -0.00089 0.00000 0.02543 0.02545 -2.96426 D16 -3.04395 0.00007 0.00000 -0.03139 -0.03172 -3.07566 D17 -0.81558 -0.00047 0.00000 -0.05671 -0.05663 -0.87221 D18 1.29242 -0.00133 0.00000 -0.06332 -0.06232 1.23010 D19 1.11280 0.00037 0.00000 -0.01465 -0.01500 1.09780 D20 -2.94202 -0.00017 0.00000 -0.03997 -0.03991 -2.98193 D21 -0.83402 -0.00103 0.00000 -0.04659 -0.04560 -0.87962 D22 -0.99713 -0.00044 0.00000 -0.02027 -0.02041 -1.01754 D23 1.23124 -0.00098 0.00000 -0.04560 -0.04532 1.18592 D24 -2.94395 -0.00184 0.00000 -0.05221 -0.05101 -2.99496 D25 2.97412 -0.00025 0.00000 -0.01620 -0.01648 2.95764 D26 -0.00059 0.00000 0.00000 -0.01323 -0.01352 -0.01411 D27 0.00193 0.00003 0.00000 0.00368 0.00346 0.00539 D28 -2.97279 0.00027 0.00000 0.00666 0.00643 -2.96636 D29 2.93580 -0.00038 0.00000 -0.01861 -0.01858 2.91721 D30 -0.58811 -0.00071 0.00000 0.01014 0.01018 -0.57792 D31 1.11024 0.00020 0.00000 0.02912 0.02854 1.13879 D32 -0.03793 -0.00010 0.00000 -0.01513 -0.01510 -0.05303 D33 2.72135 -0.00043 0.00000 0.01362 0.01366 2.73502 D34 -1.86348 0.00047 0.00000 0.03260 0.03203 -1.83146 D35 2.70568 0.00007 0.00000 0.02887 0.02881 2.73450 D36 -1.56060 0.00012 0.00000 0.02353 0.02357 -1.53703 D37 0.55080 0.00075 0.00000 0.02339 0.02336 0.57416 D38 -0.80494 -0.00021 0.00000 0.05191 0.05178 -0.75317 D39 1.21195 -0.00016 0.00000 0.04656 0.04653 1.25849 D40 -2.95983 0.00046 0.00000 0.04643 0.04632 -2.91350 D41 0.94345 0.00119 0.00000 0.06670 0.06682 1.01027 D42 2.96035 0.00124 0.00000 0.06136 0.06158 3.02193 D43 -1.21143 0.00186 0.00000 0.06122 0.06137 -1.15006 D44 -3.11582 -0.00068 0.00000 -0.01026 -0.01006 -3.12588 D45 -0.88680 -0.00102 0.00000 -0.04130 -0.04067 -0.92747 D46 1.04383 -0.00009 0.00000 -0.02998 -0.03068 1.01315 D47 1.03674 -0.00016 0.00000 0.00996 0.00954 1.04629 D48 -3.01742 -0.00051 0.00000 -0.02108 -0.02107 -3.03849 D49 -1.08679 0.00043 0.00000 -0.00976 -0.01108 -1.09787 D50 -1.00453 -0.00013 0.00000 -0.01829 -0.01908 -1.02362 D51 1.22448 -0.00048 0.00000 -0.04933 -0.04969 1.17479 D52 -3.12807 0.00046 0.00000 -0.03801 -0.03971 3.11541 D53 0.01994 -0.00026 0.00000 -0.04758 -0.04756 -0.02762 D54 2.18508 -0.00057 0.00000 -0.04760 -0.04760 2.13748 D55 -2.06262 -0.00057 0.00000 -0.05362 -0.05359 -2.11621 D56 -2.13599 -0.00014 0.00000 -0.06313 -0.06303 -2.19901 D57 0.02915 -0.00045 0.00000 -0.06314 -0.06307 -0.03391 D58 2.06464 -0.00045 0.00000 -0.06917 -0.06905 1.99558 D59 2.11855 0.00003 0.00000 -0.05541 -0.05546 2.06309 D60 -1.99950 -0.00028 0.00000 -0.05542 -0.05550 -2.05500 D61 0.03599 -0.00028 0.00000 -0.06145 -0.06149 -0.02550 D62 -0.12355 0.00035 0.00000 0.03017 0.02980 -0.09375 D63 -1.89877 -0.00038 0.00000 0.04845 0.04856 -1.85021 D64 1.77613 -0.00016 0.00000 0.04577 0.04578 1.82191 D65 1.64169 0.00129 0.00000 0.01259 0.01199 1.65367 D66 -0.13354 0.00056 0.00000 0.03088 0.03075 -0.10279 D67 -2.74181 0.00078 0.00000 0.02820 0.02796 -2.71386 D68 -1.93494 0.00071 0.00000 0.01520 0.01482 -1.92011 D69 2.57303 -0.00002 0.00000 0.03349 0.03358 2.60661 D70 -0.03525 0.00020 0.00000 0.03080 0.03080 -0.00446 D71 1.32236 -0.00128 0.00000 -0.23947 -0.23946 1.08290 D72 -1.86333 -0.00085 0.00000 -0.13748 -0.13788 -2.00121 D73 -0.30143 -0.00107 0.00000 -0.24093 -0.24143 -0.54287 D74 2.79607 -0.00065 0.00000 -0.13894 -0.13986 2.65621 D75 -3.03294 -0.00049 0.00000 -0.22918 -0.22978 3.02046 D76 0.06456 -0.00007 0.00000 -0.12720 -0.12821 -0.06365 D77 -1.20939 0.00118 0.00000 0.13234 0.13254 -1.07684 D78 1.95803 0.00105 0.00000 0.09868 0.09910 2.05713 D79 3.11073 -0.00010 0.00000 0.10926 0.10981 -3.06264 D80 -0.00504 -0.00023 0.00000 0.07559 0.07638 0.07134 D81 0.46495 0.00019 0.00000 0.11422 0.11452 0.57947 D82 -2.65081 0.00006 0.00000 0.08055 0.08108 -2.56974 D83 -0.06769 0.00010 0.00000 0.17583 0.17499 0.10729 D84 3.03913 0.00043 0.00000 0.25632 0.25496 -2.98910 D85 0.04551 0.00010 0.00000 -0.15627 -0.15523 -0.10972 D86 -3.07552 0.00000 0.00000 -0.18315 -0.18183 3.02583 Item Value Threshold Converged? Maximum Force 0.012902 0.000450 NO RMS Force 0.001377 0.000300 NO Maximum Displacement 0.376571 0.001800 NO RMS Displacement 0.056400 0.001200 NO Predicted change in Energy=-7.552419D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.226311 1.396647 -0.219705 2 1 0 1.114292 2.488831 -0.120781 3 6 0 0.806320 0.764129 -1.387086 4 1 0 0.350699 1.337790 -2.208634 5 6 0 0.760702 -0.629561 -1.401239 6 1 0 0.273144 -1.154607 -2.237266 7 6 0 1.151026 -1.318469 -0.260689 8 1 0 0.926469 -2.393273 -0.168629 9 6 0 2.233744 -0.761587 0.607244 10 1 0 2.151558 -1.162144 1.652509 11 1 0 3.214588 -1.142378 0.205414 12 6 0 2.259233 0.759658 0.643890 13 1 0 2.153818 1.110682 1.705016 14 1 0 3.262061 1.125377 0.285433 15 6 0 -0.517181 -0.556140 1.023587 16 1 0 -0.098869 -1.132188 1.850220 17 6 0 -0.502323 0.812063 0.938745 18 1 0 -0.153239 1.485018 1.728624 19 6 0 -1.654760 -1.041138 0.200382 20 6 0 -1.630007 1.218958 0.052443 21 8 0 -2.057349 -2.137200 -0.156816 22 8 0 -2.023593 2.279125 -0.407365 23 8 0 -2.359920 0.071484 -0.302662 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102361 0.000000 3 C 1.392569 2.161705 0.000000 4 H 2.173936 2.503418 1.100735 0.000000 5 C 2.391304 3.389538 1.394509 2.165747 0.000000 6 H 3.389392 4.296705 2.165325 2.493767 1.101057 7 C 2.716469 3.810047 2.392657 3.389796 1.388452 8 H 3.802106 4.885950 3.386482 4.291149 2.158121 9 C 2.521258 3.514031 2.888374 3.985274 2.494252 10 H 3.302829 4.189283 3.841788 4.939756 3.397573 11 H 3.252787 4.207532 3.459853 4.492295 2.977561 12 C 1.489457 2.210351 2.497167 3.480465 2.891034 13 H 2.155597 2.512656 3.390714 4.315029 3.823355 14 H 2.114954 2.576224 2.993073 3.839468 3.490196 15 C 2.898088 3.639111 3.050592 3.845444 2.741926 16 H 3.526429 4.297486 3.859474 4.772546 3.400513 17 C 2.161462 2.558826 2.669144 3.303033 3.024738 18 H 2.388923 2.456537 3.338874 3.972106 3.886230 19 C 3.797346 4.497942 3.440343 3.935037 2.927293 20 C 2.874750 3.028822 2.866147 3.008286 3.353462 21 O 4.824360 5.608990 4.258154 4.699383 3.429720 22 O 3.372811 3.157916 3.356109 3.125371 4.147354 23 O 3.824133 4.236366 3.417720 3.547353 3.381808 6 7 8 9 10 6 H 0.000000 7 C 2.168959 0.000000 8 H 2.498077 1.101864 0.000000 9 C 3.477019 1.495227 2.230100 0.000000 10 H 4.319589 2.164678 2.516558 1.122399 0.000000 11 H 3.823471 2.122863 2.634414 1.126288 1.795692 12 C 3.988737 2.522894 3.518156 1.521899 2.173069 13 H 4.920372 3.281823 4.158682 2.171839 2.273434 14 H 4.527247 3.275225 4.247595 2.172932 2.887017 15 C 3.408216 2.239068 2.623082 2.789828 2.808015 16 H 4.104441 2.460260 2.591795 2.668974 2.259294 17 C 3.815256 2.951503 3.679932 3.173693 3.383790 18 H 4.783064 3.676685 4.450447 3.464450 3.510747 19 C 3.109954 2.856910 2.937206 3.919713 4.075705 20 C 3.807697 3.777663 4.430875 4.377093 4.746588 21 O 3.274898 3.312821 2.994809 4.570513 4.683940 22 O 4.518191 4.800250 5.530928 5.329192 5.789413 23 O 3.489845 3.776305 4.110152 4.756437 5.069316 11 12 13 14 15 11 H 0.000000 12 C 2.173179 0.000000 13 H 2.906944 1.122639 0.000000 14 H 2.269663 1.126014 1.801010 0.000000 15 C 3.865124 3.095798 3.221316 4.201790 0.000000 16 H 3.699256 3.254990 3.182162 4.340624 1.090934 17 C 4.262985 2.777747 2.780544 3.833480 1.370912 18 H 4.534936 2.742775 2.337348 3.725106 2.189945 19 C 4.870403 4.331156 4.625962 5.373654 1.485590 20 C 5.391606 3.960677 4.130382 4.898508 2.309216 21 O 5.377193 5.259829 5.634633 6.255887 2.503043 22 O 6.286551 4.664389 4.824746 5.454287 3.515058 23 O 5.727718 4.765094 5.048221 5.750063 2.355534 16 17 18 19 20 16 H 0.000000 17 C 2.184874 0.000000 18 H 2.620594 1.094823 0.000000 19 C 2.269593 2.303833 3.312334 0.000000 20 C 3.332308 1.490895 2.249715 2.265069 0.000000 21 O 2.978907 3.509489 4.505662 1.221073 3.389721 22 O 4.520875 2.505703 2.948098 3.395518 1.220773 23 O 3.346055 2.353767 3.315667 1.410048 1.405549 21 22 23 21 O 0.000000 22 O 4.423555 0.000000 23 O 2.234079 2.235566 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 1.326438 -1.371990 0.208404 2 1 0 1.198026 -2.454997 0.047767 3 6 0 0.844031 -0.786970 1.376430 4 1 0 0.323251 -1.388632 2.136962 5 6 0 0.827163 0.605078 1.457509 6 1 0 0.296880 1.100566 2.285530 7 6 0 1.306246 1.338940 0.380604 8 1 0 1.111091 2.422120 0.328250 9 6 0 2.431687 0.798664 -0.442310 10 1 0 2.427001 1.251519 -1.469286 11 1 0 3.391812 1.135348 0.040732 12 6 0 2.427250 -0.719161 -0.553509 13 1 0 2.384487 -1.015432 -1.635504 14 1 0 3.396321 -1.126306 -0.149726 15 6 0 -0.289604 0.681048 -1.045533 16 1 0 0.194341 1.286254 -1.813427 17 6 0 -0.309397 -0.689617 -1.028660 18 1 0 0.076566 -1.331656 -1.827068 19 6 0 -1.468356 1.153066 -0.274352 20 6 0 -1.501356 -1.111481 -0.238703 21 8 0 -1.870238 2.239955 0.110593 22 8 0 -1.946761 -2.182834 0.140908 23 8 0 -2.228549 0.034848 0.125560 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2691130 0.8509500 0.6479765 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 468.4149618631 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: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\extended\opt ts endo am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999812 0.014811 0.002255 0.012297 Ang= 2.22 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) = -0.488990984340E-01 A.U. after 15 cycles NFock= 14 Conv=0.56D-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 0.005503973 0.001734641 -0.012318254 2 1 -0.000404056 -0.000043033 0.000770468 3 6 0.001525435 0.013139558 0.006156972 4 1 0.000295975 0.000711124 0.000048190 5 6 0.000751775 -0.014073059 0.003766720 6 1 -0.000447475 -0.000412833 0.000249120 7 6 0.006323449 0.002123502 -0.005199245 8 1 0.000976073 0.000603740 0.001657583 9 6 -0.004808812 -0.002848589 -0.001240706 10 1 -0.001298353 -0.000685236 -0.000483446 11 1 -0.000362854 0.000251714 -0.000638485 12 6 -0.002040224 -0.000017824 0.001148070 13 1 -0.000726191 0.000765299 -0.000311827 14 1 0.000212190 -0.000403634 0.000037174 15 6 -0.001875583 -0.028001928 0.007216587 16 1 0.000852048 -0.005160900 -0.001968949 17 6 -0.003335156 0.031693646 0.009426102 18 1 0.002650965 0.002985030 -0.002300262 19 6 -0.000248345 -0.009235384 -0.005161857 20 6 -0.002476406 0.007604283 -0.002631142 21 8 -0.001609827 0.000766007 0.003238740 22 8 -0.000684497 -0.000691032 0.001688411 23 8 0.001225895 -0.000805093 -0.003149963 ------------------------------------------------------------------- Cartesian Forces: Max 0.031693646 RMS 0.006527345 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030596492 RMS 0.003259478 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 9 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08825 -0.00479 0.00347 0.00676 0.00803 Eigenvalues --- 0.00900 0.01170 0.01532 0.01839 0.02103 Eigenvalues --- 0.02537 0.03009 0.03094 0.03256 0.03507 Eigenvalues --- 0.03578 0.03663 0.03671 0.03837 0.03935 Eigenvalues --- 0.04182 0.04244 0.04560 0.04901 0.05662 Eigenvalues --- 0.05962 0.06604 0.06832 0.07052 0.07410 Eigenvalues --- 0.08537 0.09457 0.09558 0.09640 0.09893 Eigenvalues --- 0.13538 0.15229 0.16986 0.17364 0.24302 Eigenvalues --- 0.26484 0.29979 0.30083 0.31640 0.32267 Eigenvalues --- 0.32294 0.32380 0.33555 0.33609 0.34488 Eigenvalues --- 0.35601 0.36246 0.36403 0.36995 0.38280 Eigenvalues --- 0.40655 0.41341 0.46864 0.60461 0.61028 Eigenvalues --- 0.75467 1.18740 1.19584 Eigenvectors required to have negative eigenvalues: R11 R4 R6 D69 D82 1 0.56811 0.53994 0.18593 0.14626 -0.13748 D33 D3 D30 D81 D4 1 0.13467 -0.13315 0.12387 -0.12381 -0.12308 RFO step: Lambda0=5.420494299D-04 Lambda=-5.29487084D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07814828 RMS(Int)= 0.00326885 Iteration 2 RMS(Cart)= 0.00440514 RMS(Int)= 0.00084485 Iteration 3 RMS(Cart)= 0.00001250 RMS(Int)= 0.00084480 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00084480 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08316 0.00007 0.00000 -0.00005 -0.00005 2.08311 R2 2.63157 -0.00569 0.00000 0.00497 0.00508 2.63665 R3 2.81467 0.00050 0.00000 0.00322 0.00299 2.81766 R4 4.08457 0.00439 0.00000 -0.00942 -0.00970 4.07487 R5 2.08009 0.00021 0.00000 -0.00001 -0.00001 2.08008 R6 2.63524 0.01355 0.00000 0.00826 0.00814 2.64338 R7 2.08070 0.00021 0.00000 -0.00029 -0.00029 2.08041 R8 2.62379 -0.00405 0.00000 0.01022 0.01000 2.63379 R9 2.08222 -0.00065 0.00000 0.00078 0.00078 2.08300 R10 2.82557 -0.00514 0.00000 -0.00492 -0.00415 2.82142 R11 4.23122 0.00144 0.00000 -0.13934 -0.13938 4.09185 R12 2.12103 -0.00011 0.00000 0.00035 0.00035 2.12138 R13 2.12838 -0.00017 0.00000 -0.00074 -0.00074 2.12763 R14 2.87597 0.00505 0.00000 -0.00004 0.00063 2.87661 R15 2.12148 0.00001 0.00000 -0.00035 -0.00035 2.12113 R16 2.12786 0.00005 0.00000 0.00033 0.00033 2.12819 R17 2.06157 0.00156 0.00000 0.00310 0.00310 2.06467 R18 2.59065 0.03060 0.00000 0.05278 0.05214 2.64278 R19 2.80736 0.00309 0.00000 0.00663 0.00700 2.81436 R20 2.06892 0.00102 0.00000 -0.00293 -0.00293 2.06598 R21 2.81738 0.00321 0.00000 -0.00528 -0.00568 2.81171 R22 2.30749 -0.00110 0.00000 -0.00045 -0.00045 2.30705 R23 2.66460 0.00603 0.00000 -0.00350 -0.00320 2.66140 R24 2.30693 -0.00102 0.00000 0.00008 0.00008 2.30700 R25 2.65610 0.00687 0.00000 0.00431 0.00412 2.66023 A1 2.08817 0.00054 0.00000 0.00424 0.00389 2.09206 A2 2.02880 0.00189 0.00000 0.00632 0.00636 2.03516 A3 1.70984 -0.00113 0.00000 -0.01240 -0.01139 1.69845 A4 2.09549 -0.00206 0.00000 -0.00499 -0.00466 2.09084 A5 1.65614 0.00277 0.00000 0.03886 0.03875 1.69489 A6 1.69935 -0.00272 0.00000 -0.04191 -0.04328 1.65607 A7 2.11040 -0.00114 0.00000 -0.00225 -0.00225 2.10814 A8 2.06271 0.00080 0.00000 -0.00108 -0.00109 2.06162 A9 2.09409 0.00052 0.00000 0.00620 0.00601 2.10010 A10 2.09297 0.00027 0.00000 0.00724 0.00732 2.10030 A11 2.06956 0.00068 0.00000 -0.00701 -0.00735 2.06222 A12 2.10785 -0.00079 0.00000 -0.00200 -0.00189 2.10596 A13 2.08900 0.00073 0.00000 0.00548 0.00485 2.09385 A14 2.08932 -0.00121 0.00000 0.00450 0.00433 2.09365 A15 1.66372 0.00293 0.00000 0.01990 0.01919 1.68291 A16 2.05146 0.00064 0.00000 -0.02474 -0.02483 2.02663 A17 1.70353 -0.00171 0.00000 0.01559 0.01662 1.72015 A18 1.65063 -0.00181 0.00000 0.00697 0.00629 1.65692 A19 1.93333 -0.00202 0.00000 -0.01147 -0.01135 1.92198 A20 1.87296 -0.00051 0.00000 0.00096 0.00091 1.87388 A21 1.98055 0.00225 0.00000 0.00268 0.00257 1.98312 A22 1.84977 0.00075 0.00000 0.00832 0.00831 1.85807 A23 1.91296 0.00145 0.00000 0.00102 0.00064 1.91360 A24 1.90917 -0.00209 0.00000 -0.00098 -0.00054 1.90863 A25 1.98439 0.00128 0.00000 -0.00305 -0.00427 1.98013 A26 1.92751 -0.00126 0.00000 -0.00072 -0.00038 1.92713 A27 1.86936 0.00001 0.00000 0.00498 0.00540 1.87475 A28 1.91105 0.00139 0.00000 0.00391 0.00402 1.91508 A29 1.90912 -0.00185 0.00000 -0.00276 -0.00213 1.90698 A30 1.85769 0.00030 0.00000 -0.00242 -0.00260 1.85508 A31 1.53995 -0.00097 0.00000 0.00590 0.00709 1.54704 A32 1.87153 -0.00205 0.00000 0.00811 0.00487 1.87640 A33 1.71280 0.00236 0.00000 0.04899 0.05121 1.76401 A34 2.17697 0.00237 0.00000 0.01542 0.01502 2.19199 A35 2.14255 -0.00084 0.00000 -0.03359 -0.03405 2.10850 A36 1.87531 -0.00119 0.00000 -0.01007 -0.01111 1.86420 A37 1.88784 -0.00295 0.00000 -0.00103 -0.00436 1.88348 A38 1.53622 -0.00020 0.00000 -0.00423 -0.00277 1.53346 A39 1.78492 0.00275 0.00000 -0.04397 -0.04249 1.74243 A40 2.18006 0.00227 0.00000 0.02117 0.02115 2.20120 A41 1.87651 -0.00238 0.00000 -0.00210 -0.00269 1.87382 A42 2.09707 0.00056 0.00000 0.00637 0.00580 2.10286 A43 2.35691 0.00114 0.00000 -0.00742 -0.00712 2.34978 A44 1.89972 -0.00238 0.00000 0.00827 0.00626 1.90599 A45 2.02533 0.00126 0.00000 0.00179 0.00209 2.02741 A46 2.35292 0.00104 0.00000 -0.00296 -0.00170 2.35122 A47 1.89671 -0.00195 0.00000 0.00754 0.00477 1.90148 A48 2.03353 0.00090 0.00000 -0.00443 -0.00316 2.03037 A49 1.86957 0.00793 0.00000 0.01249 0.00944 1.87901 D1 -0.01468 0.00010 0.00000 0.04208 0.04205 0.02737 D2 -2.96508 -0.00107 0.00000 0.02444 0.02492 -2.94016 D3 -2.74648 -0.00137 0.00000 0.02522 0.02479 -2.72168 D4 0.58631 -0.00254 0.00000 0.00758 0.00766 0.59397 D5 1.76640 0.00055 0.00000 0.05179 0.05314 1.81954 D6 -1.18400 -0.00062 0.00000 0.03415 0.03601 -1.14799 D7 3.00005 0.00078 0.00000 -0.06193 -0.06237 2.93768 D8 0.84388 -0.00102 0.00000 -0.06428 -0.06423 0.77965 D9 -1.17213 -0.00074 0.00000 -0.06383 -0.06396 -1.23608 D10 -0.53791 0.00193 0.00000 -0.04599 -0.04611 -0.58402 D11 -2.69408 0.00013 0.00000 -0.04834 -0.04797 -2.74205 D12 1.57310 0.00041 0.00000 -0.04788 -0.04770 1.52540 D13 1.20792 0.00306 0.00000 -0.02693 -0.02784 1.18007 D14 -0.94825 0.00126 0.00000 -0.02928 -0.02970 -0.97795 D15 -2.96426 0.00154 0.00000 -0.02882 -0.02943 -2.99369 D16 -3.07566 -0.00086 0.00000 -0.11199 -0.11194 3.09558 D17 -0.87221 0.00091 0.00000 -0.09113 -0.09123 -0.96344 D18 1.23010 0.00168 0.00000 -0.08943 -0.08899 1.14111 D19 1.09780 -0.00180 0.00000 -0.12239 -0.12217 0.97563 D20 -2.98193 -0.00003 0.00000 -0.10153 -0.10145 -3.08338 D21 -0.87962 0.00074 0.00000 -0.09983 -0.09921 -0.97884 D22 -1.01754 0.00023 0.00000 -0.11769 -0.11660 -1.13414 D23 1.18592 0.00200 0.00000 -0.09684 -0.09589 1.09003 D24 -2.99496 0.00277 0.00000 -0.09514 -0.09365 -3.08861 D25 2.95764 0.00077 0.00000 0.00860 0.00834 2.96597 D26 -0.01411 -0.00013 0.00000 0.02040 0.02073 0.00662 D27 0.00539 -0.00020 0.00000 -0.00793 -0.00778 -0.00239 D28 -2.96636 -0.00110 0.00000 0.00387 0.00462 -2.96174 D29 2.91721 0.00122 0.00000 0.03982 0.03959 2.95680 D30 -0.57792 0.00189 0.00000 -0.01227 -0.01250 -0.59042 D31 1.13879 0.00130 0.00000 0.00840 0.00715 1.14593 D32 -0.05303 0.00021 0.00000 0.05080 0.05110 -0.00193 D33 2.73502 0.00087 0.00000 -0.00130 -0.00098 2.73403 D34 -1.83146 0.00028 0.00000 0.01937 0.01866 -1.81280 D35 2.73450 0.00026 0.00000 -0.03030 -0.03071 2.70379 D36 -1.53703 -0.00019 0.00000 -0.02585 -0.02625 -1.56329 D37 0.57416 -0.00176 0.00000 -0.02475 -0.02469 0.54947 D38 -0.75317 0.00094 0.00000 -0.07542 -0.07520 -0.82837 D39 1.25849 0.00049 0.00000 -0.07098 -0.07075 1.18774 D40 -2.91350 -0.00109 0.00000 -0.06987 -0.06918 -2.98268 D41 1.01027 -0.00188 0.00000 -0.05833 -0.05763 0.95264 D42 3.02193 -0.00233 0.00000 -0.05389 -0.05318 2.96875 D43 -1.15006 -0.00391 0.00000 -0.05278 -0.05161 -1.20167 D44 -3.12588 -0.00098 0.00000 -0.12560 -0.12524 3.03207 D45 -0.92747 0.00081 0.00000 -0.10555 -0.10564 -1.03311 D46 1.01315 -0.00012 0.00000 -0.09522 -0.09565 0.91749 D47 1.04629 -0.00203 0.00000 -0.13838 -0.13806 0.90823 D48 -3.03849 -0.00024 0.00000 -0.11833 -0.11846 3.12623 D49 -1.09787 -0.00117 0.00000 -0.10800 -0.10848 -1.20635 D50 -1.02362 -0.00205 0.00000 -0.11702 -0.11674 -1.14036 D51 1.17479 -0.00026 0.00000 -0.09697 -0.09714 1.07765 D52 3.11541 -0.00119 0.00000 -0.08664 -0.08716 3.02825 D53 -0.02762 -0.00014 0.00000 0.05100 0.05110 0.02349 D54 2.13748 0.00021 0.00000 0.05086 0.05059 2.18808 D55 -2.11621 0.00031 0.00000 0.04860 0.04853 -2.06768 D56 -2.19901 -0.00024 0.00000 0.06330 0.06362 -2.13540 D57 -0.03391 0.00010 0.00000 0.06316 0.06311 0.02919 D58 1.99558 0.00020 0.00000 0.06090 0.06104 2.05662 D59 2.06309 -0.00078 0.00000 0.05328 0.05357 2.11666 D60 -2.05500 -0.00043 0.00000 0.05314 0.05306 -2.00194 D61 -0.02550 -0.00033 0.00000 0.05088 0.05099 0.02549 D62 -0.09375 0.00075 0.00000 0.12583 0.12653 0.03278 D63 -1.85021 0.00223 0.00000 0.12231 0.12373 -1.72647 D64 1.82191 0.00146 0.00000 0.07401 0.07500 1.89691 D65 1.65367 -0.00103 0.00000 0.14639 0.14633 1.80000 D66 -0.10279 0.00046 0.00000 0.14286 0.14354 0.04075 D67 -2.71386 -0.00031 0.00000 0.09457 0.09480 -2.61905 D68 -1.92011 -0.00059 0.00000 0.07159 0.07148 -1.84864 D69 2.60661 0.00089 0.00000 0.06806 0.06868 2.67529 D70 -0.00446 0.00012 0.00000 0.01977 0.01995 0.01549 D71 1.08290 0.00241 0.00000 0.09777 0.09912 1.18201 D72 -2.00121 0.00188 0.00000 0.03592 0.03786 -1.96335 D73 -0.54287 0.00219 0.00000 0.06472 0.06548 -0.47739 D74 2.65621 0.00165 0.00000 0.00287 0.00422 2.66044 D75 3.02046 0.00079 0.00000 0.12298 0.12147 -3.14125 D76 -0.06365 0.00025 0.00000 0.06113 0.06021 -0.00343 D77 -1.07684 -0.00260 0.00000 -0.14106 -0.14276 -1.21961 D78 2.05713 -0.00347 0.00000 -0.11628 -0.11793 1.93920 D79 -3.06264 0.00036 0.00000 -0.11975 -0.11896 3.10158 D80 0.07134 -0.00050 0.00000 -0.09497 -0.09413 -0.02279 D81 0.57947 -0.00104 0.00000 -0.17083 -0.17017 0.40930 D82 -2.56974 -0.00191 0.00000 -0.14606 -0.14534 -2.71507 D83 0.10729 0.00005 0.00000 -0.11883 -0.11813 -0.01083 D84 -2.98910 -0.00040 0.00000 -0.16707 -0.16632 3.12777 D85 -0.10972 -0.00003 0.00000 0.13050 0.13015 0.02042 D86 3.02583 -0.00071 0.00000 0.15014 0.14984 -3.10752 Item Value Threshold Converged? Maximum Force 0.030596 0.000450 NO RMS Force 0.003259 0.000300 NO Maximum Displacement 0.479529 0.001800 NO RMS Displacement 0.078348 0.001200 NO Predicted change in Energy=-4.063891D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.193169 1.393099 -0.266659 2 1 0 1.035363 2.480702 -0.180873 3 6 0 0.797836 0.722871 -1.424779 4 1 0 0.351680 1.271135 -2.268554 5 6 0 0.784772 -0.675746 -1.405256 6 1 0 0.326211 -1.239157 -2.232469 7 6 0 1.159545 -1.320582 -0.227864 8 1 0 0.995772 -2.405061 -0.117886 9 6 0 2.210684 -0.722499 0.647661 10 1 0 2.077000 -1.072580 1.705852 11 1 0 3.204228 -1.123781 0.301996 12 6 0 2.241075 0.799016 0.612068 13 1 0 2.153236 1.204201 1.655146 14 1 0 3.240947 1.141645 0.223271 15 6 0 -0.502035 -0.620572 0.971182 16 1 0 -0.158113 -1.269750 1.779890 17 6 0 -0.458614 0.777248 0.975150 18 1 0 -0.044616 1.406908 1.767222 19 6 0 -1.656812 -1.013203 0.116589 20 6 0 -1.594815 1.259117 0.144085 21 8 0 -2.146699 -2.077245 -0.227308 22 8 0 -2.035908 2.357843 -0.153610 23 8 0 -2.287183 0.147467 -0.372219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102335 0.000000 3 C 1.395255 2.166493 0.000000 4 H 2.174985 2.507765 1.100729 0.000000 5 C 2.396521 3.394860 1.398814 2.173292 0.000000 6 H 3.397763 4.306889 2.173556 2.510680 1.100904 7 C 2.714167 3.803603 2.395650 3.396183 1.393743 8 H 3.806196 4.886330 3.395748 4.307510 2.166188 9 C 2.519340 3.511174 2.894865 3.991839 2.499976 10 H 3.278953 4.155785 3.828936 4.926016 3.392097 11 H 3.271454 4.234316 3.490358 4.525525 2.994864 12 C 1.491041 2.215979 2.497495 3.477167 2.892289 13 H 2.156560 2.500013 3.399225 4.318044 3.843560 14 H 2.120532 2.611705 2.976614 3.817567 3.462341 15 C 2.908753 3.648114 3.038937 3.847503 2.703031 16 H 3.620096 4.397144 3.892850 4.806858 3.374467 17 C 2.156328 2.543642 2.709481 3.379663 3.053447 18 H 2.380961 2.472744 3.371424 4.057459 3.884578 19 C 3.749608 4.420822 3.378619 3.865378 2.896761 20 C 2.821262 2.918169 2.910958 3.099970 3.436072 21 O 4.816592 5.559008 4.236139 4.649756 3.456195 22 O 3.372010 3.073849 3.509860 3.369644 4.327300 23 O 3.698053 4.064470 3.310033 3.438360 3.343913 6 7 8 9 10 6 H 0.000000 7 C 2.172445 0.000000 8 H 2.505814 1.102276 0.000000 9 C 3.480420 1.493031 2.212034 0.000000 10 H 4.313164 2.154643 2.504113 1.122584 0.000000 11 H 3.836640 2.121370 2.587520 1.125896 1.801132 12 C 3.989015 2.523468 3.514218 1.522235 2.173973 13 H 4.941818 3.302678 4.184512 2.174971 2.278621 14 H 4.493835 3.255506 4.211452 2.171769 2.907854 15 C 3.366307 2.165312 2.571750 2.733844 2.719462 16 H 4.041600 2.402058 2.494381 2.681908 2.245014 17 C 3.869194 2.909738 3.665660 3.079228 3.222596 18 H 4.810062 3.587419 4.378030 3.297600 3.263875 19 C 3.082452 2.853944 3.004738 3.914598 4.058403 20 C 3.947116 3.792057 4.495106 4.319979 4.621489 21 O 3.292165 3.391724 3.161418 4.646257 4.752483 22 O 4.779087 4.873115 5.646027 5.306985 5.669340 23 O 3.494722 3.749125 4.166279 4.693379 4.985277 11 12 13 14 15 11 H 0.000000 12 C 2.172776 0.000000 13 H 2.890518 1.122454 0.000000 14 H 2.267091 1.126189 1.799248 0.000000 15 C 3.799660 3.109478 3.293641 4.204129 0.000000 16 H 3.675706 3.376346 3.387969 4.448764 1.092576 17 C 4.181323 2.724082 2.732480 3.792738 1.398500 18 H 4.371071 2.632166 2.210024 3.639928 2.225665 19 C 4.865831 4.327027 4.669101 5.351896 1.489294 20 C 5.360406 3.891626 4.041561 4.837837 2.326261 21 O 5.460923 5.313191 5.727213 6.292139 2.502638 22 O 6.307798 4.616144 4.706529 5.428294 3.533961 23 O 5.676815 4.679579 4.994419 5.648293 2.362491 16 17 18 19 20 16 H 0.000000 17 C 2.219934 0.000000 18 H 2.679093 1.093271 0.000000 19 C 2.253549 2.319163 3.343755 0.000000 20 C 3.336936 1.487892 2.249341 2.273332 0.000000 21 O 2.938599 3.527559 4.531691 1.220836 3.402032 22 O 4.519288 2.502047 2.925596 3.403039 1.220813 23 O 3.342606 2.357052 3.345520 1.408352 1.407732 21 22 23 21 O 0.000000 22 O 4.437084 0.000000 23 O 2.233848 2.235329 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 1.275499 -1.353919 0.335403 2 1 0 1.085677 -2.436937 0.256782 3 6 0 0.838132 -0.651622 1.458890 4 1 0 0.326203 -1.170528 2.283675 5 6 0 0.874101 0.746132 1.417982 6 1 0 0.388804 1.338263 2.209094 7 6 0 1.337082 1.358347 0.254642 8 1 0 1.217061 2.445695 0.119431 9 6 0 2.415210 0.711000 -0.550171 10 1 0 2.353984 1.047612 -1.619348 11 1 0 3.400647 1.084652 -0.154016 12 6 0 2.391407 -0.809875 -0.490410 13 1 0 2.349204 -1.229279 -1.530709 14 1 0 3.355231 -1.179107 -0.039842 15 6 0 -0.276619 0.694189 -1.027324 16 1 0 0.134763 1.317934 -1.824463 17 6 0 -0.280935 -0.704173 -1.008136 18 1 0 0.155630 -1.360435 -1.765746 19 6 0 -1.464001 1.139331 -0.246319 20 6 0 -1.478390 -1.133934 -0.236626 21 8 0 -1.935927 2.224715 0.053130 22 8 0 -1.973063 -2.212214 0.051464 23 8 0 -2.160524 0.008657 0.222600 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2597943 0.8550795 0.6495868 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 468.5271980899 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: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\extended\opt ts endo am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999778 0.020961 -0.001806 0.001315 Ang= 2.42 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) = -0.512332851476E-01 A.U. after 15 cycles NFock= 14 Conv=0.83D-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 -0.000113504 -0.001007662 -0.002757136 2 1 0.000814422 0.000099367 -0.000167428 3 6 0.000758381 -0.000263817 0.002251443 4 1 0.000243574 -0.000080979 0.000189853 5 6 -0.000535944 0.000958445 0.001706545 6 1 0.000468379 0.000186601 -0.000035470 7 6 0.001665223 0.001235790 -0.000737897 8 1 -0.000387321 0.000210622 0.000251384 9 6 -0.001577880 -0.001137666 -0.000722487 10 1 -0.000154870 -0.000506984 -0.000193170 11 1 0.000039518 0.000351700 -0.000042786 12 6 0.000026767 0.000412021 -0.000704482 13 1 -0.000324508 0.000413522 -0.000205284 14 1 -0.000014552 -0.000211399 -0.000151401 15 6 -0.000603940 -0.008476330 0.001063107 16 1 0.000423027 -0.001532663 -0.000482937 17 6 0.001606683 0.010869840 0.001944340 18 1 -0.000770593 0.000352095 0.000719729 19 6 -0.000728814 -0.004209493 -0.001362155 20 6 -0.000791348 0.002607398 -0.000800147 21 8 -0.000078227 0.000316448 0.000301996 22 8 0.000305069 -0.000335950 -0.000238025 23 8 -0.000269541 -0.000250905 0.000172410 ------------------------------------------------------------------- Cartesian Forces: Max 0.010869840 RMS 0.001945189 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009544824 RMS 0.001004781 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 9 11 12 13 14 15 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08979 0.00108 0.00395 0.00732 0.00801 Eigenvalues --- 0.00900 0.01185 0.01534 0.01842 0.02123 Eigenvalues --- 0.02535 0.03016 0.03094 0.03270 0.03529 Eigenvalues --- 0.03574 0.03656 0.03673 0.03840 0.03949 Eigenvalues --- 0.04185 0.04254 0.04567 0.04906 0.05689 Eigenvalues --- 0.05956 0.06608 0.06833 0.07053 0.07377 Eigenvalues --- 0.08545 0.09469 0.09555 0.09661 0.09898 Eigenvalues --- 0.13548 0.15234 0.17002 0.17387 0.24375 Eigenvalues --- 0.26511 0.29999 0.30100 0.31664 0.32293 Eigenvalues --- 0.32320 0.32388 0.33559 0.33623 0.34560 Eigenvalues --- 0.35682 0.36248 0.36405 0.37086 0.38600 Eigenvalues --- 0.41198 0.41383 0.47166 0.60496 0.61451 Eigenvalues --- 0.75676 1.18744 1.19593 Eigenvectors required to have negative eigenvalues: R11 R4 R6 D69 D82 1 0.57532 0.53250 0.18392 0.14529 -0.13681 D33 D3 D30 D81 D4 1 0.13636 -0.13227 0.12535 -0.12170 -0.12140 RFO step: Lambda0=4.708999893D-07 Lambda=-5.99518677D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01947781 RMS(Int)= 0.00019324 Iteration 2 RMS(Cart)= 0.00024470 RMS(Int)= 0.00004460 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004460 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08311 -0.00003 0.00000 -0.00019 -0.00019 2.08292 R2 2.63665 -0.00250 0.00000 -0.00393 -0.00391 2.63274 R3 2.81766 -0.00069 0.00000 -0.00118 -0.00120 2.81646 R4 4.07487 0.00110 0.00000 0.01811 0.01811 4.09298 R5 2.08008 -0.00028 0.00000 -0.00017 -0.00017 2.07991 R6 2.64338 -0.00077 0.00000 -0.00351 -0.00346 2.63991 R7 2.08041 -0.00026 0.00000 -0.00047 -0.00047 2.07993 R8 2.63379 -0.00124 0.00000 -0.00155 -0.00152 2.63227 R9 2.08300 -0.00012 0.00000 0.00008 0.00008 2.08308 R10 2.82142 -0.00168 0.00000 -0.00769 -0.00770 2.81372 R11 4.09185 -0.00053 0.00000 -0.00326 -0.00328 4.08857 R12 2.12138 -0.00001 0.00000 0.00008 0.00008 2.12145 R13 2.12763 -0.00008 0.00000 0.00032 0.00032 2.12795 R14 2.87661 0.00125 0.00000 0.00171 0.00167 2.87828 R15 2.12113 -0.00002 0.00000 -0.00016 -0.00016 2.12097 R16 2.12819 -0.00002 0.00000 0.00006 0.00006 2.12825 R17 2.06467 0.00069 0.00000 0.00104 0.00104 2.06571 R18 2.64278 0.00954 0.00000 0.02020 0.02018 2.66297 R19 2.81436 0.00130 0.00000 0.00019 0.00020 2.81456 R20 2.06598 0.00043 0.00000 -0.00119 -0.00119 2.06479 R21 2.81171 0.00114 0.00000 0.00291 0.00291 2.81461 R22 2.30705 -0.00033 0.00000 -0.00062 -0.00062 2.30642 R23 2.66140 0.00199 0.00000 0.00094 0.00094 2.66234 R24 2.30700 -0.00035 0.00000 -0.00052 -0.00052 2.30648 R25 2.66023 0.00250 0.00000 0.00247 0.00247 2.66269 A1 2.09206 0.00030 0.00000 0.00297 0.00301 2.09507 A2 2.03516 0.00031 0.00000 -0.00343 -0.00347 2.03169 A3 1.69845 -0.00020 0.00000 0.00865 0.00870 1.70715 A4 2.09084 -0.00073 0.00000 -0.00103 -0.00103 2.08980 A5 1.69489 0.00040 0.00000 -0.00807 -0.00815 1.68674 A6 1.65607 0.00010 0.00000 0.00354 0.00357 1.65964 A7 2.10814 -0.00046 0.00000 -0.00116 -0.00116 2.10699 A8 2.06162 0.00083 0.00000 0.00233 0.00231 2.06393 A9 2.10010 -0.00029 0.00000 -0.00050 -0.00049 2.09961 A10 2.10030 -0.00037 0.00000 -0.00073 -0.00075 2.09954 A11 2.06222 0.00070 0.00000 0.00125 0.00122 2.06344 A12 2.10596 -0.00021 0.00000 0.00120 0.00119 2.10715 A13 2.09385 0.00040 0.00000 0.00044 0.00044 2.09429 A14 2.09365 -0.00073 0.00000 0.00127 0.00128 2.09493 A15 1.68291 0.00034 0.00000 0.00241 0.00239 1.68530 A16 2.02663 0.00033 0.00000 0.00171 0.00166 2.02829 A17 1.72015 -0.00094 0.00000 -0.01007 -0.01002 1.71013 A18 1.65692 0.00056 0.00000 -0.00117 -0.00122 1.65571 A19 1.92198 -0.00048 0.00000 -0.00222 -0.00222 1.91975 A20 1.87388 0.00020 0.00000 0.00389 0.00390 1.87777 A21 1.98312 0.00016 0.00000 -0.00095 -0.00095 1.98217 A22 1.85807 0.00005 0.00000 -0.00124 -0.00123 1.85684 A23 1.91360 0.00084 0.00000 0.00559 0.00557 1.91916 A24 1.90863 -0.00080 0.00000 -0.00524 -0.00521 1.90342 A25 1.98013 0.00012 0.00000 0.00257 0.00257 1.98269 A26 1.92713 -0.00049 0.00000 -0.00578 -0.00578 1.92135 A27 1.87475 0.00009 0.00000 -0.00021 -0.00022 1.87453 A28 1.91508 0.00073 0.00000 0.00469 0.00468 1.91975 A29 1.90698 -0.00057 0.00000 -0.00418 -0.00415 1.90283 A30 1.85508 0.00011 0.00000 0.00280 0.00280 1.85788 A31 1.54704 0.00005 0.00000 -0.00312 -0.00318 1.54386 A32 1.87640 -0.00099 0.00000 0.00217 0.00206 1.87847 A33 1.76401 0.00041 0.00000 -0.01503 -0.01495 1.74906 A34 2.19199 0.00077 0.00000 0.01275 0.01282 2.20481 A35 2.10850 -0.00055 0.00000 -0.01018 -0.01032 2.09818 A36 1.86420 0.00004 0.00000 0.00462 0.00456 1.86876 A37 1.88348 -0.00125 0.00000 -0.00738 -0.00748 1.87600 A38 1.53346 0.00075 0.00000 0.01610 0.01614 1.54960 A39 1.74243 0.00063 0.00000 -0.00165 -0.00169 1.74074 A40 2.20120 0.00051 0.00000 -0.00027 -0.00022 2.20098 A41 1.87382 -0.00087 0.00000 -0.00763 -0.00770 1.86612 A42 2.10286 0.00033 0.00000 0.00423 0.00421 2.10707 A43 2.34978 0.00067 0.00000 0.00327 0.00329 2.35307 A44 1.90599 -0.00122 0.00000 -0.00436 -0.00440 1.90159 A45 2.02741 0.00055 0.00000 0.00108 0.00110 2.02851 A46 2.35122 0.00043 0.00000 0.00100 0.00102 2.35224 A47 1.90148 -0.00074 0.00000 0.00170 0.00162 1.90310 A48 2.03037 0.00031 0.00000 -0.00256 -0.00254 2.02782 A49 1.87901 0.00280 0.00000 0.00627 0.00619 1.88521 D1 0.02737 -0.00016 0.00000 -0.00729 -0.00730 0.02007 D2 -2.94016 -0.00062 0.00000 -0.01159 -0.01158 -2.95174 D3 -2.72168 0.00013 0.00000 -0.00223 -0.00223 -2.72392 D4 0.59397 -0.00034 0.00000 -0.00653 -0.00651 0.58746 D5 1.81954 -0.00007 0.00000 -0.00129 -0.00129 1.81825 D6 -1.14799 -0.00054 0.00000 -0.00559 -0.00557 -1.15356 D7 2.93768 0.00072 0.00000 0.01315 0.01312 2.95079 D8 0.77965 0.00006 0.00000 0.00953 0.00953 0.78919 D9 -1.23608 0.00014 0.00000 0.00936 0.00935 -1.22673 D10 -0.58402 0.00045 0.00000 0.00964 0.00963 -0.57439 D11 -2.74205 -0.00021 0.00000 0.00602 0.00605 -2.73600 D12 1.52540 -0.00013 0.00000 0.00584 0.00586 1.53126 D13 1.18007 0.00083 0.00000 0.00212 0.00204 1.18211 D14 -0.97795 0.00017 0.00000 -0.00150 -0.00155 -0.97950 D15 -2.99369 0.00025 0.00000 -0.00168 -0.00173 -2.99542 D16 3.09558 -0.00032 0.00000 0.02441 0.02436 3.11994 D17 -0.96344 0.00026 0.00000 0.02874 0.02870 -0.93474 D18 1.14111 0.00077 0.00000 0.03582 0.03582 1.17693 D19 0.97563 -0.00067 0.00000 0.02123 0.02118 0.99681 D20 -3.08338 -0.00010 0.00000 0.02556 0.02552 -3.05786 D21 -0.97884 0.00041 0.00000 0.03264 0.03265 -0.94619 D22 -1.13414 -0.00002 0.00000 0.02299 0.02296 -1.11117 D23 1.09003 0.00056 0.00000 0.02732 0.02730 1.11734 D24 -3.08861 0.00107 0.00000 0.03441 0.03443 -3.05418 D25 2.96597 0.00057 0.00000 0.00907 0.00905 2.97502 D26 0.00662 -0.00007 0.00000 -0.00159 -0.00160 0.00502 D27 -0.00239 0.00013 0.00000 0.00487 0.00486 0.00246 D28 -2.96174 -0.00052 0.00000 -0.00579 -0.00579 -2.96753 D29 2.95680 0.00030 0.00000 -0.00627 -0.00627 2.95053 D30 -0.59042 0.00039 0.00000 0.00368 0.00369 -0.58673 D31 1.14593 0.00110 0.00000 0.00403 0.00398 1.14991 D32 -0.00193 -0.00033 0.00000 -0.01676 -0.01676 -0.01869 D33 2.73403 -0.00024 0.00000 -0.00681 -0.00680 2.72724 D34 -1.81280 0.00047 0.00000 -0.00645 -0.00651 -1.81931 D35 2.70379 0.00018 0.00000 0.00417 0.00415 2.70794 D36 -1.56329 0.00009 0.00000 0.00371 0.00369 -1.55960 D37 0.54947 -0.00068 0.00000 -0.00077 -0.00076 0.54872 D38 -0.82837 0.00029 0.00000 0.01347 0.01348 -0.81489 D39 1.18774 0.00020 0.00000 0.01300 0.01301 1.20075 D40 -2.98268 -0.00057 0.00000 0.00853 0.00857 -2.97412 D41 0.95264 -0.00042 0.00000 0.00180 0.00184 0.95448 D42 2.96875 -0.00051 0.00000 0.00134 0.00137 2.97012 D43 -1.20167 -0.00127 0.00000 -0.00314 -0.00307 -1.20475 D44 3.03207 -0.00007 0.00000 0.00729 0.00732 3.03939 D45 -1.03311 0.00057 0.00000 0.02020 0.02026 -1.01285 D46 0.91749 0.00044 0.00000 0.01973 0.01973 0.93723 D47 0.90823 -0.00036 0.00000 0.00851 0.00853 0.91675 D48 3.12623 0.00028 0.00000 0.02142 0.02147 -3.13549 D49 -1.20635 0.00016 0.00000 0.02095 0.02094 -1.18541 D50 -1.14036 -0.00065 0.00000 0.00877 0.00880 -1.13155 D51 1.07765 -0.00001 0.00000 0.02168 0.02174 1.09939 D52 3.02825 -0.00014 0.00000 0.02122 0.02122 3.04947 D53 0.02349 0.00005 0.00000 -0.00532 -0.00534 0.01814 D54 2.18808 0.00004 0.00000 -0.00743 -0.00746 2.18062 D55 -2.06768 0.00025 0.00000 -0.00380 -0.00383 -2.07151 D56 -2.13540 -0.00008 0.00000 -0.00601 -0.00600 -2.14140 D57 0.02919 -0.00009 0.00000 -0.00812 -0.00812 0.02107 D58 2.05662 0.00013 0.00000 -0.00448 -0.00449 2.05213 D59 2.11666 -0.00016 0.00000 -0.00469 -0.00468 2.11198 D60 -2.00194 -0.00017 0.00000 -0.00680 -0.00680 -2.00873 D61 0.02549 0.00005 0.00000 -0.00317 -0.00317 0.02233 D62 0.03278 0.00021 0.00000 -0.02351 -0.02349 0.00929 D63 -1.72647 -0.00001 0.00000 -0.03875 -0.03873 -1.76520 D64 1.89691 0.00002 0.00000 -0.03181 -0.03179 1.86512 D65 1.80000 -0.00015 0.00000 -0.01997 -0.02003 1.77998 D66 0.04075 -0.00037 0.00000 -0.03521 -0.03527 0.00548 D67 -2.61905 -0.00034 0.00000 -0.02828 -0.02832 -2.64738 D68 -1.84864 0.00015 0.00000 -0.00942 -0.00942 -1.85806 D69 2.67529 -0.00008 0.00000 -0.02466 -0.02466 2.65063 D70 0.01549 -0.00004 0.00000 -0.01773 -0.01772 -0.00223 D71 1.18201 0.00064 0.00000 0.01032 0.01045 1.19246 D72 -1.96335 0.00068 0.00000 0.00715 0.00730 -1.95605 D73 -0.47739 0.00047 0.00000 0.02583 0.02572 -0.45166 D74 2.66044 0.00051 0.00000 0.02267 0.02257 2.68301 D75 -3.14125 -0.00027 0.00000 0.00813 0.00814 -3.13312 D76 -0.00343 -0.00023 0.00000 0.00497 0.00499 0.00156 D77 -1.21961 -0.00086 0.00000 0.02444 0.02435 -1.19526 D78 1.93920 -0.00105 0.00000 0.01390 0.01376 1.95296 D79 3.10158 0.00053 0.00000 0.03561 0.03559 3.13717 D80 -0.02279 0.00033 0.00000 0.02508 0.02500 0.00221 D81 0.40930 0.00047 0.00000 0.04330 0.04329 0.45259 D82 -2.71507 0.00028 0.00000 0.03277 0.03270 -2.68237 D83 -0.01083 0.00041 0.00000 0.01066 0.01067 -0.00016 D84 3.12777 0.00045 0.00000 0.00816 0.00819 3.13596 D85 0.02042 -0.00042 0.00000 -0.02153 -0.02165 -0.00123 D86 -3.10752 -0.00058 0.00000 -0.02991 -0.03006 -3.13758 Item Value Threshold Converged? Maximum Force 0.009545 0.000450 NO RMS Force 0.001005 0.000300 NO Maximum Displacement 0.127191 0.001800 NO RMS Displacement 0.019476 0.001200 NO Predicted change in Energy=-3.085238D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.203255 1.401437 -0.259428 2 1 0 1.065406 2.491469 -0.171381 3 6 0 0.796601 0.738145 -1.415126 4 1 0 0.353305 1.293457 -2.255677 5 6 0 0.772257 -0.658565 -1.402155 6 1 0 0.311645 -1.213595 -2.233550 7 6 0 1.150130 -1.313210 -0.232145 8 1 0 0.972683 -2.395819 -0.124526 9 6 0 2.206538 -0.730007 0.640134 10 1 0 2.076789 -1.092328 1.694732 11 1 0 3.198358 -1.129299 0.286751 12 6 0 2.245659 0.792394 0.614515 13 1 0 2.157764 1.196150 1.658051 14 1 0 3.248405 1.127383 0.226372 15 6 0 -0.497727 -0.616222 0.984342 16 1 0 -0.143268 -1.269134 1.786209 17 6 0 -0.465838 0.792590 0.979366 18 1 0 -0.076895 1.430661 1.776521 19 6 0 -1.647835 -1.030556 0.133524 20 6 0 -1.595284 1.248737 0.122230 21 8 0 -2.131765 -2.101166 -0.196992 22 8 0 -2.029073 2.336756 -0.220916 23 8 0 -2.284385 0.121799 -0.368215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102235 0.000000 3 C 1.393184 2.166403 0.000000 4 H 2.172345 2.507311 1.100640 0.000000 5 C 2.394826 3.394621 1.396983 2.171270 0.000000 6 H 3.395662 4.306761 2.171241 2.507496 1.100654 7 C 2.715304 3.806107 2.394261 3.394750 1.392936 8 H 3.806641 4.888392 3.393874 4.305368 2.165769 9 C 2.521675 3.512641 2.892661 3.989311 2.496640 10 H 3.286438 4.165198 3.828934 4.926266 3.388313 11 H 3.268543 4.227213 3.485997 4.519736 2.993320 12 C 1.490408 2.213026 2.494425 3.474200 2.888452 13 H 2.151733 2.493575 3.392189 4.310777 3.837246 14 H 2.119846 2.604693 2.976133 3.817035 3.460205 15 C 2.917405 3.665627 3.044182 3.856015 2.703704 16 H 3.623494 4.408536 3.893722 4.811476 3.372928 17 C 2.165913 2.560296 2.707454 3.374517 3.051290 18 H 2.405146 2.494892 3.380707 4.057402 3.897422 19 C 3.767986 4.456377 3.391443 3.887657 2.890247 20 C 2.828568 2.951247 2.888819 3.074644 3.400999 21 O 4.836785 5.595967 4.256861 4.683719 3.459314 22 O 3.365153 3.098740 3.459209 3.302189 4.267871 23 O 3.716577 4.107941 3.311854 3.448580 3.319798 6 7 8 9 10 6 H 0.000000 7 C 2.172235 0.000000 8 H 2.506513 1.102321 0.000000 9 C 3.475994 1.488957 2.209532 0.000000 10 H 4.308345 2.149497 2.495563 1.122626 0.000000 11 H 3.833032 2.120923 2.593617 1.126065 1.800471 12 C 3.984454 2.520037 3.511602 1.523119 2.178891 13 H 4.935543 3.299250 4.181416 2.179132 2.290205 14 H 4.489538 3.251075 4.208918 2.169466 2.907900 15 C 3.371464 2.163577 2.560988 2.728457 2.712833 16 H 4.045800 2.397618 2.483078 2.669407 2.228964 17 C 3.866793 2.917791 3.667952 3.094345 3.244937 18 H 4.819099 3.615128 4.399720 3.342742 3.318210 19 C 3.078328 2.835880 2.966083 3.899125 4.039060 20 C 3.905016 3.771796 4.465213 4.317117 4.630061 21 O 3.302363 3.375344 3.119242 4.626200 4.723166 22 O 4.704748 4.840425 5.605096 5.299703 5.682115 23 O 3.464408 3.724736 4.123867 4.680890 4.974906 11 12 13 14 15 11 H 0.000000 12 C 2.169786 0.000000 13 H 2.893271 1.122368 0.000000 14 H 2.258044 1.126221 1.801092 0.000000 15 C 3.796173 3.105984 3.284845 4.200974 0.000000 16 H 3.665296 3.365967 3.374729 4.436195 1.093128 17 C 4.195201 2.735933 2.739847 3.804562 1.409181 18 H 4.415891 2.674303 2.250051 3.681380 2.234810 19 C 4.849620 4.325944 4.665295 5.351494 1.489400 20 C 5.353608 3.899157 4.055474 4.846328 2.329364 21 O 5.439554 5.309715 5.719575 6.288799 2.504134 22 O 6.292639 4.621291 4.728753 5.432719 3.538043 23 O 5.661687 4.683669 4.999267 5.654777 2.359286 16 17 18 19 20 16 H 0.000000 17 C 2.237354 0.000000 18 H 2.700628 1.092642 0.000000 19 C 2.247668 2.331614 3.350355 0.000000 20 C 3.349157 1.489429 2.252838 2.279926 0.000000 21 O 2.929076 3.540191 4.537735 1.220506 3.407574 22 O 4.537319 2.503763 2.936284 3.407310 1.220537 23 O 3.340752 2.360730 3.344551 1.408850 1.409037 21 22 23 21 O 0.000000 22 O 4.439174 0.000000 23 O 2.234766 2.234484 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 1.301088 -1.356518 0.301596 2 1 0 1.145792 -2.442771 0.197381 3 6 0 0.839843 -0.691715 1.435726 4 1 0 0.335231 -1.242493 2.244069 5 6 0 0.845818 0.705249 1.431657 6 1 0 0.347919 1.264963 2.238042 7 6 0 1.307027 1.358760 0.291271 8 1 0 1.159263 2.445576 0.181228 9 6 0 2.401374 0.758308 -0.520429 10 1 0 2.342886 1.129787 -1.578196 11 1 0 3.378385 1.133993 -0.105301 12 6 0 2.406732 -0.764711 -0.503781 13 1 0 2.373173 -1.160086 -1.553668 14 1 0 3.377056 -1.123570 -0.058737 15 6 0 -0.279131 0.704856 -1.026901 16 1 0 0.136562 1.354885 -1.801232 17 6 0 -0.277351 -0.704320 -1.030451 18 1 0 0.145214 -1.345722 -1.807567 19 6 0 -1.469263 1.138629 -0.243487 20 6 0 -1.465623 -1.141293 -0.245936 21 8 0 -1.949460 2.217362 0.065350 22 8 0 -1.942118 -2.221806 0.062537 23 8 0 -2.158992 -0.002810 0.210661 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2582542 0.8582509 0.6508226 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 468.6230037488 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: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\extended\opt ts endo am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999957 -0.007779 0.000933 -0.004962 Ang= -1.06 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) = -0.514825476846E-01 A.U. after 14 cycles NFock= 13 Conv=0.66D-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 -0.000069211 -0.000518268 -0.000501419 2 1 0.000123290 -0.000018245 -0.000012211 3 6 0.000119527 0.001000015 0.000159294 4 1 0.000010517 0.000034501 -0.000029150 5 6 -0.000131025 -0.000604396 0.000215628 6 1 0.000028971 -0.000049906 -0.000010004 7 6 -0.000531851 -0.000412365 -0.001024890 8 1 -0.000041311 -0.000103793 -0.000113680 9 6 0.000523615 0.000542706 0.000827971 10 1 0.000109451 0.000087821 0.000066775 11 1 -0.000014994 -0.000016977 -0.000109723 12 6 -0.000074014 0.000237359 0.000263928 13 1 -0.000081333 -0.000111350 0.000021983 14 1 -0.000014665 0.000068104 0.000036023 15 6 -0.000323411 0.000510349 0.000674456 16 1 0.000209074 0.000360989 0.000067203 17 6 -0.000276231 -0.001884671 -0.000460235 18 1 0.000135511 0.000150326 -0.000203248 19 6 0.000304108 0.000667429 -0.000123884 20 6 0.000170592 -0.000088348 0.000266878 21 8 -0.000093383 -0.000053814 0.000185193 22 8 -0.000119466 0.000123540 0.000149935 23 8 0.000036241 0.000078995 -0.000346823 ------------------------------------------------------------------- Cartesian Forces: Max 0.001884671 RMS 0.000395620 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001132052 RMS 0.000177744 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 8 9 11 12 13 14 15 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08924 0.00073 0.00262 0.00728 0.00846 Eigenvalues --- 0.00899 0.01153 0.01548 0.01830 0.02167 Eigenvalues --- 0.02540 0.03031 0.03096 0.03272 0.03544 Eigenvalues --- 0.03569 0.03659 0.03710 0.03825 0.04002 Eigenvalues --- 0.04145 0.04259 0.04562 0.04873 0.05721 Eigenvalues --- 0.05954 0.06603 0.06780 0.07057 0.07260 Eigenvalues --- 0.08538 0.09486 0.09596 0.09621 0.09989 Eigenvalues --- 0.13537 0.15223 0.16998 0.17386 0.24369 Eigenvalues --- 0.26577 0.30001 0.30140 0.31671 0.32293 Eigenvalues --- 0.32335 0.32394 0.33574 0.33622 0.34614 Eigenvalues --- 0.35689 0.36248 0.36418 0.37140 0.38678 Eigenvalues --- 0.41270 0.41406 0.47271 0.60497 0.61591 Eigenvalues --- 0.75682 1.18744 1.19591 Eigenvectors required to have negative eigenvalues: R11 R4 R6 D69 D33 1 0.58274 0.54008 0.18648 0.13222 0.13034 D3 D82 D30 D4 D67 1 -0.12793 -0.12392 0.12371 -0.11810 -0.11698 RFO step: Lambda0=2.259970446D-06 Lambda=-6.85249446D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01968664 RMS(Int)= 0.00017377 Iteration 2 RMS(Cart)= 0.00023286 RMS(Int)= 0.00004381 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00004381 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08292 -0.00003 0.00000 0.00046 0.00046 2.08338 R2 2.63274 -0.00034 0.00000 -0.00001 -0.00001 2.63272 R3 2.81646 -0.00004 0.00000 -0.00005 -0.00004 2.81642 R4 4.09298 0.00000 0.00000 -0.01507 -0.01507 4.07791 R5 2.07991 0.00004 0.00000 0.00002 0.00002 2.07993 R6 2.63991 0.00065 0.00000 0.00087 0.00087 2.64079 R7 2.07993 0.00002 0.00000 -0.00002 -0.00002 2.07992 R8 2.63227 -0.00013 0.00000 0.00015 0.00015 2.63241 R9 2.08308 0.00010 0.00000 0.00001 0.00001 2.08310 R10 2.81372 0.00099 0.00000 0.00477 0.00478 2.81850 R11 4.08857 0.00020 0.00000 0.00458 0.00456 4.09313 R12 2.12145 0.00002 0.00000 -0.00052 -0.00052 2.12093 R13 2.12795 0.00003 0.00000 0.00012 0.00012 2.12807 R14 2.87828 -0.00022 0.00000 -0.00060 -0.00057 2.87771 R15 2.12097 -0.00001 0.00000 0.00026 0.00026 2.12123 R16 2.12825 -0.00001 0.00000 -0.00037 -0.00037 2.12788 R17 2.06571 -0.00010 0.00000 -0.00093 -0.00093 2.06478 R18 2.66297 -0.00113 0.00000 -0.00256 -0.00260 2.66037 R19 2.81456 -0.00014 0.00000 -0.00141 -0.00142 2.81314 R20 2.06479 -0.00001 0.00000 0.00102 0.00102 2.06582 R21 2.81461 -0.00017 0.00000 0.00026 0.00026 2.81487 R22 2.30642 0.00003 0.00000 0.00023 0.00023 2.30665 R23 2.66234 -0.00008 0.00000 0.00063 0.00064 2.66298 R24 2.30648 0.00011 0.00000 0.00016 0.00016 2.30664 R25 2.66269 -0.00024 0.00000 -0.00066 -0.00065 2.66205 A1 2.09507 -0.00009 0.00000 -0.00126 -0.00128 2.09379 A2 2.03169 -0.00024 0.00000 -0.00585 -0.00580 2.02589 A3 1.70715 0.00012 0.00000 0.00527 0.00531 1.71246 A4 2.08980 0.00034 0.00000 0.00594 0.00592 2.09572 A5 1.68674 0.00005 0.00000 0.00203 0.00204 1.68878 A6 1.65964 -0.00019 0.00000 -0.00429 -0.00437 1.65527 A7 2.10699 0.00005 0.00000 0.00040 0.00042 2.10740 A8 2.06393 -0.00013 0.00000 -0.00159 -0.00163 2.06230 A9 2.09961 0.00007 0.00000 0.00108 0.00110 2.10071 A10 2.09954 0.00009 0.00000 0.00093 0.00094 2.10048 A11 2.06344 -0.00009 0.00000 -0.00017 -0.00022 2.06322 A12 2.10715 0.00000 0.00000 0.00015 0.00016 2.10731 A13 2.09429 -0.00004 0.00000 0.00068 0.00067 2.09496 A14 2.09493 0.00002 0.00000 -0.00242 -0.00244 2.09249 A15 1.68530 0.00008 0.00000 0.00702 0.00701 1.69231 A16 2.02829 0.00006 0.00000 0.00103 0.00107 2.02936 A17 1.71013 0.00011 0.00000 -0.00045 -0.00040 1.70973 A18 1.65571 -0.00027 0.00000 -0.00504 -0.00510 1.65061 A19 1.91975 0.00012 0.00000 0.00191 0.00198 1.92173 A20 1.87777 0.00001 0.00000 -0.00273 -0.00270 1.87507 A21 1.98217 -0.00013 0.00000 -0.00077 -0.00094 1.98124 A22 1.85684 -0.00001 0.00000 0.00121 0.00119 1.85803 A23 1.91916 -0.00004 0.00000 -0.00018 -0.00015 1.91901 A24 1.90342 0.00006 0.00000 0.00063 0.00069 1.90411 A25 1.98269 0.00004 0.00000 -0.00068 -0.00084 1.98185 A26 1.92135 0.00007 0.00000 -0.00119 -0.00115 1.92020 A27 1.87453 -0.00009 0.00000 0.00154 0.00160 1.87614 A28 1.91975 -0.00010 0.00000 -0.00146 -0.00141 1.91834 A29 1.90283 0.00006 0.00000 0.00152 0.00157 1.90440 A30 1.85788 0.00002 0.00000 0.00045 0.00043 1.85831 A31 1.54386 0.00005 0.00000 0.00254 0.00262 1.54648 A32 1.87847 0.00000 0.00000 -0.00140 -0.00157 1.87690 A33 1.74906 -0.00004 0.00000 -0.00951 -0.00943 1.73963 A34 2.20481 -0.00011 0.00000 -0.00309 -0.00312 2.20169 A35 2.09818 0.00024 0.00000 0.00835 0.00835 2.10654 A36 1.86876 -0.00013 0.00000 -0.00116 -0.00115 1.86761 A37 1.87600 0.00026 0.00000 0.00225 0.00208 1.87808 A38 1.54960 -0.00019 0.00000 -0.00235 -0.00226 1.54734 A39 1.74074 -0.00010 0.00000 0.01040 0.01047 1.75121 A40 2.20098 -0.00002 0.00000 0.00038 0.00034 2.20133 A41 1.86612 0.00023 0.00000 0.00131 0.00131 1.86743 A42 2.10707 -0.00021 0.00000 -0.00659 -0.00660 2.10047 A43 2.35307 -0.00019 0.00000 -0.00134 -0.00133 2.35174 A44 1.90159 0.00024 0.00000 0.00166 0.00161 1.90320 A45 2.02851 -0.00005 0.00000 -0.00035 -0.00034 2.02817 A46 2.35224 -0.00010 0.00000 -0.00065 -0.00064 2.35160 A47 1.90310 0.00008 0.00000 -0.00025 -0.00028 1.90282 A48 2.02782 0.00002 0.00000 0.00091 0.00092 2.02875 A49 1.88521 -0.00043 0.00000 -0.00156 -0.00158 1.88363 D1 0.02007 -0.00002 0.00000 -0.00517 -0.00517 0.01490 D2 -2.95174 0.00002 0.00000 -0.00450 -0.00447 -2.95621 D3 -2.72392 0.00001 0.00000 -0.00053 -0.00056 -2.72447 D4 0.58746 0.00005 0.00000 0.00014 0.00013 0.58759 D5 1.81825 0.00013 0.00000 0.00200 0.00206 1.82030 D6 -1.15356 0.00017 0.00000 0.00267 0.00275 -1.15081 D7 2.95079 -0.00002 0.00000 0.02525 0.02524 2.97603 D8 0.78919 0.00003 0.00000 0.02858 0.02860 0.81778 D9 -1.22673 0.00002 0.00000 0.02781 0.02780 -1.19893 D10 -0.57439 -0.00001 0.00000 0.02167 0.02168 -0.55272 D11 -2.73600 0.00003 0.00000 0.02499 0.02503 -2.71097 D12 1.53126 0.00002 0.00000 0.02422 0.02424 1.55550 D13 1.18211 0.00000 0.00000 0.02265 0.02260 1.20471 D14 -0.97950 0.00004 0.00000 0.02598 0.02596 -0.95354 D15 -2.99542 0.00003 0.00000 0.02521 0.02516 -2.97025 D16 3.11994 0.00011 0.00000 0.02461 0.02466 -3.13859 D17 -0.93474 0.00006 0.00000 0.02460 0.02461 -0.91012 D18 1.17693 -0.00019 0.00000 0.01827 0.01829 1.19522 D19 0.99681 0.00016 0.00000 0.02427 0.02431 1.02112 D20 -3.05786 0.00012 0.00000 0.02427 0.02426 -3.03360 D21 -0.94619 -0.00013 0.00000 0.01794 0.01793 -0.92826 D22 -1.11117 -0.00016 0.00000 0.01866 0.01874 -1.09243 D23 1.11734 -0.00020 0.00000 0.01866 0.01869 1.13603 D24 -3.05418 -0.00045 0.00000 0.01233 0.01237 -3.04181 D25 2.97502 0.00000 0.00000 -0.00337 -0.00339 2.97163 D26 0.00502 0.00000 0.00000 -0.00925 -0.00925 -0.00423 D27 0.00246 0.00004 0.00000 -0.00264 -0.00263 -0.00017 D28 -2.96753 0.00004 0.00000 -0.00852 -0.00850 -2.97602 D29 2.95053 0.00003 0.00000 0.00088 0.00087 2.95140 D30 -0.58673 0.00012 0.00000 -0.00092 -0.00090 -0.58764 D31 1.14991 -0.00014 0.00000 -0.00310 -0.00318 1.14673 D32 -0.01869 0.00002 0.00000 -0.00510 -0.00509 -0.02378 D33 2.72724 0.00011 0.00000 -0.00690 -0.00687 2.72037 D34 -1.81931 -0.00015 0.00000 -0.00909 -0.00915 -1.82845 D35 2.70794 -0.00009 0.00000 0.02343 0.02341 2.73136 D36 -1.55960 -0.00003 0.00000 0.02436 0.02436 -1.53524 D37 0.54872 -0.00004 0.00000 0.02276 0.02277 0.57149 D38 -0.81489 -0.00002 0.00000 0.02166 0.02165 -0.79324 D39 1.20075 0.00004 0.00000 0.02259 0.02260 1.22335 D40 -2.97412 0.00003 0.00000 0.02099 0.02101 -2.95310 D41 0.95448 -0.00002 0.00000 0.01872 0.01875 0.97323 D42 2.97012 0.00004 0.00000 0.01965 0.01970 2.98982 D43 -1.20475 0.00003 0.00000 0.01805 0.01811 -1.18664 D44 3.03939 0.00017 0.00000 0.02923 0.02925 3.06864 D45 -1.01285 0.00007 0.00000 0.02660 0.02657 -0.98628 D46 0.93723 -0.00008 0.00000 0.02094 0.02095 0.95818 D47 0.91675 0.00017 0.00000 0.02698 0.02698 0.94373 D48 -3.13549 0.00007 0.00000 0.02434 0.02430 -3.11118 D49 -1.18541 -0.00008 0.00000 0.01869 0.01868 -1.16673 D50 -1.13155 0.00015 0.00000 0.02702 0.02697 -1.10459 D51 1.09939 0.00005 0.00000 0.02438 0.02429 1.12368 D52 3.04947 -0.00010 0.00000 0.01873 0.01867 3.06814 D53 0.01814 -0.00006 0.00000 -0.03149 -0.03147 -0.01332 D54 2.18062 -0.00002 0.00000 -0.03467 -0.03468 2.14594 D55 -2.07151 -0.00001 0.00000 -0.03407 -0.03406 -2.10556 D56 -2.14140 -0.00010 0.00000 -0.03330 -0.03327 -2.17467 D57 0.02107 -0.00005 0.00000 -0.03649 -0.03648 -0.01541 D58 2.05213 -0.00005 0.00000 -0.03589 -0.03586 2.01628 D59 2.11198 -0.00010 0.00000 -0.03503 -0.03502 2.07696 D60 -2.00873 -0.00005 0.00000 -0.03821 -0.03823 -2.04696 D61 0.02233 -0.00005 0.00000 -0.03761 -0.03761 -0.01528 D62 0.00929 -0.00009 0.00000 -0.02881 -0.02881 -0.01952 D63 -1.76520 -0.00004 0.00000 -0.02770 -0.02765 -1.79286 D64 1.86512 0.00000 0.00000 -0.01564 -0.01560 1.84952 D65 1.77998 -0.00007 0.00000 -0.02804 -0.02808 1.75189 D66 0.00548 -0.00002 0.00000 -0.02693 -0.02693 -0.02145 D67 -2.64738 0.00002 0.00000 -0.01487 -0.01487 -2.66225 D68 -1.85806 0.00001 0.00000 -0.01699 -0.01703 -1.87509 D69 2.65063 0.00006 0.00000 -0.01588 -0.01588 2.63475 D70 -0.00223 0.00010 0.00000 -0.00383 -0.00382 -0.00605 D71 1.19246 0.00012 0.00000 0.02331 0.02338 1.21584 D72 -1.95605 0.00004 0.00000 0.01604 0.01613 -1.93992 D73 -0.45166 0.00003 0.00000 0.02413 0.02414 -0.42752 D74 2.68301 -0.00005 0.00000 0.01686 0.01689 2.69990 D75 -3.13312 0.00007 0.00000 0.01756 0.01752 -3.11560 D76 0.00156 -0.00001 0.00000 0.01029 0.01027 0.01183 D77 -1.19526 0.00015 0.00000 0.00297 0.00290 -1.19236 D78 1.95296 0.00016 0.00000 0.00315 0.00306 1.95602 D79 3.13717 -0.00016 0.00000 -0.00400 -0.00397 3.13321 D80 0.00221 -0.00015 0.00000 -0.00382 -0.00380 -0.00160 D81 0.45259 -0.00018 0.00000 0.00509 0.00509 0.45768 D82 -2.68237 -0.00017 0.00000 0.00527 0.00525 -2.67712 D83 -0.00016 -0.00008 0.00000 -0.01267 -0.01263 -0.01280 D84 3.13596 -0.00015 0.00000 -0.01842 -0.01838 3.11758 D85 -0.00123 0.00014 0.00000 0.01029 0.01024 0.00902 D86 -3.13758 0.00015 0.00000 0.01043 0.01038 -3.12720 Item Value Threshold Converged? Maximum Force 0.001132 0.000450 NO RMS Force 0.000178 0.000300 YES Maximum Displacement 0.101327 0.001800 NO RMS Displacement 0.019690 0.001200 NO Predicted change in Energy=-3.444853D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.208240 1.400398 -0.255858 2 1 0 1.083185 2.492127 -0.166700 3 6 0 0.804524 0.746332 -1.417818 4 1 0 0.372425 1.309216 -2.259177 5 6 0 0.767728 -0.650602 -1.409464 6 1 0 0.306141 -1.199752 -2.244203 7 6 0 1.141476 -1.312273 -0.241992 8 1 0 0.955653 -2.393756 -0.137159 9 6 0 2.207227 -0.737998 0.629166 10 1 0 2.094092 -1.118487 1.678975 11 1 0 3.195418 -1.126298 0.253848 12 6 0 2.237541 0.784518 0.628723 13 1 0 2.123437 1.169480 1.676962 14 1 0 3.245832 1.133132 0.268519 15 6 0 -0.491042 -0.606208 0.994082 16 1 0 -0.119938 -1.242487 1.801101 17 6 0 -0.465343 0.801112 0.967524 18 1 0 -0.087558 1.453880 1.758865 19 6 0 -1.643631 -1.036515 0.155958 20 6 0 -1.597664 1.241076 0.105497 21 8 0 -2.133623 -2.113660 -0.143372 22 8 0 -2.037106 2.323066 -0.249613 23 8 0 -2.280290 0.104776 -0.371230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102478 0.000000 3 C 1.393177 2.165813 0.000000 4 H 2.172600 2.506576 1.100651 0.000000 5 C 2.394047 3.394219 1.397444 2.172363 0.000000 6 H 3.395303 4.306946 2.172220 2.509888 1.100644 7 C 2.713528 3.805591 2.394568 3.395980 1.393014 8 H 3.804405 4.887636 3.394567 4.307565 2.166256 9 C 2.520711 3.511492 2.891532 3.987494 2.497160 10 H 3.297438 4.179112 3.838055 4.936286 3.393614 11 H 3.254669 4.210866 3.466639 4.496256 2.981035 12 C 1.490387 2.209335 2.498665 3.477634 2.893808 13 H 2.150977 2.496118 3.390612 4.310309 3.831014 14 H 2.120892 2.591009 2.992212 3.831021 3.484011 15 C 2.911421 3.664052 3.053706 3.872740 2.713578 16 H 3.602774 4.389428 3.895057 4.820733 3.383195 17 C 2.157936 2.558111 2.702855 3.372184 3.045983 18 H 2.396051 2.481208 3.374574 4.046872 3.898547 19 C 3.773766 4.471123 3.413031 3.924260 2.900712 20 C 2.833559 2.970887 2.887173 3.078568 3.386537 21 O 4.850702 5.617977 4.293772 4.740568 3.487315 22 O 3.373963 3.125967 3.453354 3.297283 4.249123 23 O 3.723142 4.129677 3.320093 3.471586 3.307406 6 7 8 9 10 6 H 0.000000 7 C 2.172394 0.000000 8 H 2.507418 1.102328 0.000000 9 C 3.476146 1.491487 2.212516 0.000000 10 H 4.312157 2.152938 2.494132 1.122350 0.000000 11 H 3.820154 2.121114 2.603053 1.126127 1.801101 12 C 3.990155 2.521118 3.511586 1.522818 2.178310 13 H 4.928627 3.287207 4.165502 2.177928 2.288157 14 H 4.516404 3.266335 4.224741 2.170230 2.895804 15 C 3.387371 2.165991 2.562803 2.726020 2.722944 16 H 4.067905 2.402137 2.497833 2.653985 2.220861 17 C 3.861843 2.917394 3.666979 3.102576 3.277458 18 H 4.818850 3.628437 4.414465 3.368470 3.373878 19 C 3.096616 2.826876 2.946913 3.891291 4.036939 20 C 3.886284 3.760748 4.448631 4.320666 4.655366 21 O 3.346814 3.373162 3.101954 4.618684 4.710085 22 O 4.677546 4.828988 5.587277 5.306291 5.712315 23 O 3.449557 3.705834 4.094970 4.674277 4.983466 11 12 13 14 15 11 H 0.000000 12 C 2.170087 0.000000 13 H 2.906027 1.122506 0.000000 14 H 2.260041 1.126025 1.801334 0.000000 15 C 3.795843 3.084277 3.233402 4.185209 0.000000 16 H 3.660475 3.322788 3.296320 4.395541 1.092634 17 C 4.198263 2.724085 2.709387 3.790998 1.407805 18 H 4.438505 2.670459 2.230716 3.665447 2.234201 19 C 4.840872 4.313138 4.622842 5.350410 1.488650 20 C 5.347907 3.897564 4.039953 4.847441 2.329518 21 O 5.434275 5.301192 5.675843 6.296813 2.502856 22 O 6.287360 4.627224 4.727850 5.440022 3.538042 23 O 5.647091 4.676831 4.972072 5.657280 2.360293 16 17 18 19 20 16 H 0.000000 17 C 2.233932 0.000000 18 H 2.696892 1.093182 0.000000 19 C 2.251790 2.328921 3.345555 0.000000 20 C 3.350646 1.489567 2.249295 2.278613 0.000000 21 O 2.931697 3.537392 4.531250 1.220628 3.406382 22 O 4.538076 2.503639 2.930905 3.406772 1.220621 23 O 3.346828 2.360334 3.341475 1.409187 1.408696 21 22 23 21 O 0.000000 22 O 4.439047 0.000000 23 O 2.234924 2.234892 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 1.313137 -1.357460 0.274346 2 1 0 1.175186 -2.444436 0.152239 3 6 0 0.853899 -0.722808 1.426413 4 1 0 0.364496 -1.296784 2.227955 5 6 0 0.841042 0.674391 1.449152 6 1 0 0.341207 1.212663 2.268813 7 6 0 1.292715 1.355588 0.321123 8 1 0 1.131400 2.442361 0.231515 9 6 0 2.397303 0.782105 -0.500786 10 1 0 2.351464 1.188367 -1.546022 11 1 0 3.368495 1.143829 -0.060213 12 6 0 2.402044 -0.740326 -0.534777 13 1 0 2.342331 -1.099211 -1.596688 14 1 0 3.381836 -1.115225 -0.125642 15 6 0 -0.277170 0.707472 -1.023097 16 1 0 0.150590 1.355134 -1.792125 17 6 0 -0.276617 -0.700322 -1.028551 18 1 0 0.135322 -1.341640 -1.812174 19 6 0 -1.468939 1.139371 -0.242567 20 6 0 -1.464108 -1.139237 -0.243677 21 8 0 -1.957320 2.218111 0.053635 22 8 0 -1.941408 -2.220903 0.059802 23 8 0 -2.154043 -0.001919 0.219921 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2573160 0.8583177 0.6513374 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 468.6408963349 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: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\extended\opt ts endo am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 -0.005232 -0.000509 -0.001365 Ang= -0.62 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) = -0.514860798024E-01 A.U. after 14 cycles NFock= 13 Conv=0.82D-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 0.000006731 0.000505823 -0.000100311 2 1 -0.000139597 0.000037814 -0.000124544 3 6 -0.000011502 -0.000406917 0.000214192 4 1 0.000032134 -0.000027572 0.000033958 5 6 0.000227214 -0.000013540 0.000096929 6 1 -0.000069072 0.000048759 0.000061362 7 6 0.000387826 0.000331596 0.000529712 8 1 0.000057983 0.000039927 -0.000058397 9 6 -0.000379509 -0.000306916 -0.000563654 10 1 0.000031691 -0.000026745 -0.000025055 11 1 -0.000034836 -0.000009624 0.000009931 12 6 0.000058325 -0.000222076 -0.000001208 13 1 0.000111809 0.000045566 0.000007456 14 1 0.000013934 -0.000038814 0.000007759 15 6 0.000085554 -0.000430566 -0.000442747 16 1 -0.000235705 -0.000160470 0.000109954 17 6 -0.000071973 0.000906931 0.000433631 18 1 0.000153898 -0.000027043 -0.000043895 19 6 -0.000308845 -0.000417919 0.000083483 20 6 -0.000036572 0.000292129 -0.000337420 21 8 0.000124134 0.000047817 -0.000165277 22 8 -0.000066383 -0.000113765 0.000150868 23 8 0.000062761 -0.000054397 0.000123272 ------------------------------------------------------------------- Cartesian Forces: Max 0.000906931 RMS 0.000237015 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000740150 RMS 0.000118201 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 9 10 11 12 13 14 15 17 19 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 --- -0.08860 0.00089 0.00403 0.00815 0.00851 Eigenvalues --- 0.00890 0.01144 0.01551 0.01838 0.02186 Eigenvalues --- 0.02558 0.03022 0.03105 0.03280 0.03550 Eigenvalues --- 0.03608 0.03713 0.03723 0.03848 0.04072 Eigenvalues --- 0.04139 0.04237 0.04545 0.04880 0.05816 Eigenvalues --- 0.06005 0.06609 0.06835 0.07060 0.07498 Eigenvalues --- 0.08541 0.09491 0.09613 0.09664 0.10036 Eigenvalues --- 0.13537 0.15223 0.16993 0.17396 0.24359 Eigenvalues --- 0.26645 0.30001 0.30147 0.31693 0.32293 Eigenvalues --- 0.32345 0.32406 0.33590 0.33631 0.34653 Eigenvalues --- 0.35701 0.36249 0.36431 0.37150 0.38697 Eigenvalues --- 0.41349 0.41472 0.47433 0.60513 0.61806 Eigenvalues --- 0.75888 1.18745 1.19595 Eigenvectors required to have negative eigenvalues: R11 R4 R6 D69 D33 1 0.58067 0.53708 0.18119 0.13607 0.13030 D3 D82 D30 D4 D63 1 -0.13015 -0.12694 0.12446 -0.12116 0.11643 RFO step: Lambda0=1.515191685D-08 Lambda=-3.87403894D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01069450 RMS(Int)= 0.00004635 Iteration 2 RMS(Cart)= 0.00006595 RMS(Int)= 0.00001282 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001282 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08338 0.00004 0.00000 -0.00035 -0.00035 2.08303 R2 2.63272 -0.00009 0.00000 0.00008 0.00008 2.63281 R3 2.81642 0.00023 0.00000 0.00090 0.00090 2.81733 R4 4.07791 0.00010 0.00000 0.00860 0.00860 4.08650 R5 2.07993 -0.00005 0.00000 -0.00001 -0.00001 2.07992 R6 2.64079 -0.00019 0.00000 -0.00067 -0.00067 2.64012 R7 2.07992 -0.00004 0.00000 -0.00005 -0.00005 2.07987 R8 2.63241 -0.00026 0.00000 0.00042 0.00041 2.63283 R9 2.08310 -0.00005 0.00000 0.00013 0.00013 2.08323 R10 2.81850 -0.00062 0.00000 -0.00287 -0.00286 2.81564 R11 4.09313 0.00003 0.00000 -0.00750 -0.00751 4.08563 R12 2.12093 -0.00002 0.00000 0.00011 0.00011 2.12104 R13 2.12807 -0.00003 0.00000 0.00010 0.00010 2.12817 R14 2.87771 0.00016 0.00000 0.00051 0.00052 2.87823 R15 2.12123 0.00001 0.00000 -0.00006 -0.00006 2.12117 R16 2.12788 0.00000 0.00000 0.00010 0.00010 2.12798 R17 2.06478 0.00009 0.00000 0.00062 0.00062 2.06540 R18 2.66037 0.00074 0.00000 0.00153 0.00151 2.66188 R19 2.81314 0.00014 0.00000 0.00110 0.00110 2.81424 R20 2.06582 0.00001 0.00000 -0.00044 -0.00044 2.06537 R21 2.81487 0.00015 0.00000 -0.00068 -0.00068 2.81419 R22 2.30665 -0.00005 0.00000 -0.00011 -0.00011 2.30654 R23 2.66298 0.00008 0.00000 -0.00042 -0.00041 2.66256 R24 2.30664 -0.00012 0.00000 -0.00012 -0.00012 2.30652 R25 2.66205 0.00018 0.00000 0.00046 0.00046 2.66251 A1 2.09379 0.00006 0.00000 0.00010 0.00009 2.09388 A2 2.02589 0.00022 0.00000 0.00414 0.00414 2.03003 A3 1.71246 -0.00004 0.00000 -0.00109 -0.00107 1.71138 A4 2.09572 -0.00029 0.00000 -0.00306 -0.00306 2.09266 A5 1.68878 -0.00010 0.00000 -0.00132 -0.00133 1.68745 A6 1.65527 0.00016 0.00000 -0.00060 -0.00062 1.65465 A7 2.10740 -0.00007 0.00000 -0.00067 -0.00067 2.10673 A8 2.06230 0.00013 0.00000 0.00159 0.00159 2.06389 A9 2.10071 -0.00005 0.00000 -0.00077 -0.00078 2.09993 A10 2.10048 -0.00007 0.00000 -0.00043 -0.00043 2.10006 A11 2.06322 0.00010 0.00000 0.00006 0.00005 2.06327 A12 2.10731 -0.00003 0.00000 -0.00004 -0.00003 2.10728 A13 2.09496 0.00000 0.00000 -0.00198 -0.00198 2.09298 A14 2.09249 -0.00005 0.00000 -0.00011 -0.00011 2.09238 A15 1.69231 -0.00012 0.00000 -0.00417 -0.00418 1.68813 A16 2.02936 0.00002 0.00000 0.00119 0.00119 2.03055 A17 1.70973 -0.00005 0.00000 0.00072 0.00073 1.71046 A18 1.65061 0.00026 0.00000 0.00606 0.00604 1.65665 A19 1.92173 -0.00002 0.00000 0.00026 0.00027 1.92200 A20 1.87507 -0.00007 0.00000 -0.00002 -0.00002 1.87505 A21 1.98124 0.00012 0.00000 0.00077 0.00076 1.98199 A22 1.85803 0.00000 0.00000 -0.00039 -0.00039 1.85764 A23 1.91901 -0.00003 0.00000 -0.00016 -0.00017 1.91884 A24 1.90411 -0.00002 0.00000 -0.00054 -0.00053 1.90358 A25 1.98185 -0.00005 0.00000 0.00070 0.00068 1.98254 A26 1.92020 0.00004 0.00000 0.00057 0.00057 1.92077 A27 1.87614 0.00004 0.00000 -0.00028 -0.00027 1.87587 A28 1.91834 0.00004 0.00000 0.00025 0.00025 1.91859 A29 1.90440 -0.00003 0.00000 -0.00059 -0.00058 1.90383 A30 1.85831 -0.00004 0.00000 -0.00078 -0.00078 1.85753 A31 1.54648 0.00000 0.00000 0.00095 0.00097 1.54745 A32 1.87690 -0.00004 0.00000 0.00126 0.00120 1.87809 A33 1.73963 0.00004 0.00000 0.00479 0.00483 1.74446 A34 2.20169 0.00004 0.00000 -0.00056 -0.00057 2.20113 A35 2.10654 -0.00010 0.00000 -0.00267 -0.00268 2.10385 A36 1.86761 0.00006 0.00000 -0.00016 -0.00016 1.86744 A37 1.87808 -0.00011 0.00000 -0.00061 -0.00066 1.87742 A38 1.54734 0.00005 0.00000 -0.00122 -0.00120 1.54614 A39 1.75121 0.00007 0.00000 -0.00375 -0.00373 1.74748 A40 2.20133 0.00004 0.00000 0.00079 0.00078 2.20210 A41 1.86743 -0.00011 0.00000 0.00010 0.00011 1.86754 A42 2.10047 0.00008 0.00000 0.00190 0.00189 2.10236 A43 2.35174 0.00011 0.00000 0.00040 0.00040 2.35214 A44 1.90320 -0.00016 0.00000 -0.00057 -0.00058 1.90262 A45 2.02817 0.00005 0.00000 0.00023 0.00023 2.02840 A46 2.35160 0.00007 0.00000 0.00048 0.00048 2.35208 A47 1.90282 -0.00009 0.00000 -0.00021 -0.00023 1.90260 A48 2.02875 0.00002 0.00000 -0.00029 -0.00028 2.02846 A49 1.88363 0.00030 0.00000 0.00090 0.00090 1.88453 D1 0.01490 0.00003 0.00000 0.00420 0.00420 0.01910 D2 -2.95621 -0.00001 0.00000 0.00332 0.00333 -2.95289 D3 -2.72447 -0.00001 0.00000 -0.00006 -0.00007 -2.72454 D4 0.58759 -0.00005 0.00000 -0.00095 -0.00094 0.58665 D5 1.82030 -0.00007 0.00000 0.00211 0.00213 1.82243 D6 -1.15081 -0.00011 0.00000 0.00123 0.00126 -1.14956 D7 2.97603 0.00004 0.00000 -0.00786 -0.00786 2.96817 D8 0.81778 0.00000 0.00000 -0.00913 -0.00913 0.80865 D9 -1.19893 0.00000 0.00000 -0.00835 -0.00835 -1.20728 D10 -0.55272 0.00005 0.00000 -0.00457 -0.00457 -0.55729 D11 -2.71097 0.00000 0.00000 -0.00585 -0.00584 -2.71681 D12 1.55550 0.00001 0.00000 -0.00507 -0.00506 1.55044 D13 1.20471 -0.00003 0.00000 -0.00708 -0.00710 1.19761 D14 -0.95354 -0.00008 0.00000 -0.00836 -0.00836 -0.96190 D15 -2.97025 -0.00007 0.00000 -0.00758 -0.00759 -2.97784 D16 -3.13859 -0.00013 0.00000 -0.01554 -0.01553 3.12907 D17 -0.91012 -0.00009 0.00000 -0.01530 -0.01530 -0.92542 D18 1.19522 0.00000 0.00000 -0.01391 -0.01390 1.18131 D19 1.02112 -0.00016 0.00000 -0.01508 -0.01507 1.00606 D20 -3.03360 -0.00012 0.00000 -0.01483 -0.01483 -3.04843 D21 -0.92826 -0.00003 0.00000 -0.01344 -0.01343 -0.94170 D22 -1.09243 0.00012 0.00000 -0.01161 -0.01160 -1.10403 D23 1.13603 0.00016 0.00000 -0.01137 -0.01136 1.12467 D24 -3.04181 0.00025 0.00000 -0.00998 -0.00997 -3.05178 D25 2.97163 -0.00002 0.00000 0.00021 0.00020 2.97183 D26 -0.00423 0.00000 0.00000 0.00294 0.00294 -0.00129 D27 -0.00017 -0.00005 0.00000 -0.00068 -0.00068 -0.00085 D28 -2.97602 -0.00004 0.00000 0.00205 0.00206 -2.97397 D29 2.95140 0.00000 0.00000 0.00157 0.00156 2.95296 D30 -0.58764 -0.00009 0.00000 -0.00074 -0.00074 -0.58837 D31 1.14673 0.00013 0.00000 0.00384 0.00381 1.15054 D32 -0.02378 0.00002 0.00000 0.00434 0.00435 -0.01944 D33 2.72037 -0.00008 0.00000 0.00204 0.00205 2.72242 D34 -1.82845 0.00015 0.00000 0.00661 0.00660 -1.82186 D35 2.73136 0.00007 0.00000 -0.00439 -0.00439 2.72696 D36 -1.53524 0.00003 0.00000 -0.00473 -0.00473 -1.53997 D37 0.57149 0.00003 0.00000 -0.00494 -0.00493 0.56656 D38 -0.79324 -0.00003 0.00000 -0.00730 -0.00730 -0.80054 D39 1.22335 -0.00007 0.00000 -0.00763 -0.00764 1.21572 D40 -2.95310 -0.00006 0.00000 -0.00785 -0.00784 -2.96094 D41 0.97323 0.00006 0.00000 -0.00313 -0.00311 0.97012 D42 2.98982 0.00001 0.00000 -0.00346 -0.00345 2.98637 D43 -1.18664 0.00002 0.00000 -0.00367 -0.00365 -1.19029 D44 3.06864 -0.00009 0.00000 -0.01565 -0.01564 3.05300 D45 -0.98628 -0.00006 0.00000 -0.01562 -0.01562 -1.00190 D46 0.95818 0.00001 0.00000 -0.01346 -0.01346 0.94472 D47 0.94373 -0.00005 0.00000 -0.01276 -0.01276 0.93097 D48 -3.11118 -0.00002 0.00000 -0.01274 -0.01274 -3.12392 D49 -1.16673 0.00005 0.00000 -0.01058 -0.01058 -1.17730 D50 -1.10459 -0.00011 0.00000 -0.01530 -0.01531 -1.11990 D51 1.12368 -0.00008 0.00000 -0.01528 -0.01529 1.10839 D52 3.06814 -0.00001 0.00000 -0.01312 -0.01313 3.05501 D53 -0.01332 0.00002 0.00000 0.00737 0.00738 -0.00595 D54 2.14594 0.00006 0.00000 0.00881 0.00881 2.15475 D55 -2.10556 0.00002 0.00000 0.00768 0.00768 -2.09788 D56 -2.17467 -0.00002 0.00000 0.00659 0.00660 -2.16807 D57 -0.01541 0.00002 0.00000 0.00803 0.00804 -0.00737 D58 2.01628 -0.00002 0.00000 0.00690 0.00690 2.02318 D59 2.07696 0.00000 0.00000 0.00747 0.00747 2.08443 D60 -2.04696 0.00004 0.00000 0.00891 0.00891 -2.03805 D61 -0.01528 0.00000 0.00000 0.00778 0.00778 -0.00750 D62 -0.01952 0.00009 0.00000 0.01688 0.01689 -0.00263 D63 -1.79286 0.00009 0.00000 0.01862 0.01864 -1.77422 D64 1.84952 0.00007 0.00000 0.01244 0.01246 1.86198 D65 1.75189 0.00008 0.00000 0.01889 0.01888 1.77077 D66 -0.02145 0.00008 0.00000 0.02063 0.02063 -0.00081 D67 -2.66225 0.00006 0.00000 0.01445 0.01445 -2.64780 D68 -1.87509 0.00004 0.00000 0.01103 0.01103 -1.86407 D69 2.63475 0.00004 0.00000 0.01277 0.01278 2.64753 D70 -0.00605 0.00001 0.00000 0.00659 0.00659 0.00054 D71 1.21584 -0.00008 0.00000 -0.01473 -0.01470 1.20114 D72 -1.93992 -0.00002 0.00000 -0.00955 -0.00951 -1.94943 D73 -0.42752 -0.00009 0.00000 -0.01820 -0.01820 -0.44572 D74 2.69990 -0.00003 0.00000 -0.01301 -0.01300 2.68690 D75 -3.11560 -0.00009 0.00000 -0.01151 -0.01152 -3.12712 D76 0.01183 -0.00004 0.00000 -0.00632 -0.00633 0.00550 D77 -1.19236 -0.00017 0.00000 -0.01150 -0.01153 -1.20388 D78 1.95602 -0.00012 0.00000 -0.00697 -0.00701 1.94902 D79 3.13321 -0.00004 0.00000 -0.00935 -0.00934 3.12387 D80 -0.00160 0.00001 0.00000 -0.00483 -0.00482 -0.00642 D81 0.45768 -0.00005 0.00000 -0.01476 -0.01476 0.44292 D82 -2.67712 0.00000 0.00000 -0.01024 -0.01024 -2.68736 D83 -0.01280 0.00004 0.00000 0.00327 0.00328 -0.00952 D84 3.11758 0.00009 0.00000 0.00738 0.00740 3.12497 D85 0.00902 -0.00003 0.00000 0.00085 0.00084 0.00986 D86 -3.12720 0.00001 0.00000 0.00443 0.00442 -3.12278 Item Value Threshold Converged? Maximum Force 0.000740 0.000450 NO RMS Force 0.000118 0.000300 YES Maximum Displacement 0.063697 0.001800 NO RMS Displacement 0.010693 0.001200 NO Predicted change in Energy=-1.953368D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.206321 1.400782 -0.259915 2 1 0 1.074723 2.491867 -0.174666 3 6 0 0.801680 0.739268 -1.417383 4 1 0 0.365979 1.296978 -2.260321 5 6 0 0.769298 -0.657381 -1.403866 6 1 0 0.307175 -1.210587 -2.235589 7 6 0 1.145020 -1.313709 -0.233754 8 1 0 0.963015 -2.395781 -0.127569 9 6 0 2.208441 -0.733868 0.633966 10 1 0 2.094045 -1.106791 1.686410 11 1 0 3.197179 -1.125105 0.263003 12 6 0 2.240121 0.788856 0.622968 13 1 0 2.133894 1.181280 1.669232 14 1 0 3.246766 1.133464 0.254242 15 6 0 -0.494604 -0.611402 0.988018 16 1 0 -0.134891 -1.254472 1.795256 17 6 0 -0.464845 0.796803 0.972461 18 1 0 -0.078816 1.442646 1.765179 19 6 0 -1.645124 -1.031893 0.141083 20 6 0 -1.597379 1.246856 0.116567 21 8 0 -2.131210 -2.105336 -0.177079 22 8 0 -2.039577 2.332686 -0.222842 23 8 0 -2.280487 0.115915 -0.372766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102293 0.000000 3 C 1.393222 2.165756 0.000000 4 H 2.172227 2.505999 1.100645 0.000000 5 C 2.394921 3.394403 1.397090 2.171566 0.000000 6 H 3.395733 4.306355 2.171620 2.508376 1.100617 7 C 2.715309 3.806683 2.394489 3.395521 1.393232 8 H 3.806653 4.889151 3.393845 4.305990 2.165294 9 C 2.521904 3.513483 2.890872 3.986966 2.495945 10 H 3.296082 4.177674 3.835580 4.933660 3.392157 11 H 3.258384 4.216498 3.469582 4.499926 2.981916 12 C 1.490865 2.212378 2.496919 3.476197 2.891881 13 H 2.151785 2.497887 3.390775 4.310486 3.832326 14 H 2.121140 2.597498 2.988004 3.827362 3.477685 15 C 2.915368 3.666729 3.048052 3.864483 2.705674 16 H 3.615654 4.402137 3.895281 4.817517 3.377640 17 C 2.162485 2.561135 2.705319 3.375103 3.047079 18 H 2.398820 2.488878 3.376198 4.052617 3.895158 19 C 3.769542 4.462527 3.398923 3.903193 2.890771 20 C 2.833050 2.962263 2.892427 3.083324 3.396910 21 O 4.841367 5.604666 4.269891 4.706547 3.466197 22 O 3.377228 3.118737 3.469675 3.318239 4.269086 23 O 3.717722 4.116045 3.313541 3.458548 3.310943 6 7 8 9 10 6 H 0.000000 7 C 2.172548 0.000000 8 H 2.505706 1.102398 0.000000 9 C 3.475114 1.489972 2.212007 0.000000 10 H 4.311120 2.151858 2.496246 1.122407 0.000000 11 H 3.821307 2.119833 2.599740 1.126181 1.800924 12 C 3.988158 2.520714 3.512295 1.523093 2.178468 13 H 4.930067 3.290014 4.170709 2.178331 2.288482 14 H 4.509438 3.262534 4.221003 2.170077 2.898036 15 C 3.375429 2.162020 2.559921 2.728883 2.726585 16 H 4.055251 2.399700 2.491031 2.666613 2.236473 17 C 3.862282 2.915627 3.666258 3.099031 3.268228 18 H 4.816096 3.618148 4.404705 3.353863 3.350695 19 C 3.080904 2.829280 2.955461 3.896372 4.046607 20 C 3.898589 3.768285 4.459151 4.321486 4.650879 21 O 3.314175 3.370989 3.108221 4.622909 4.724665 22 O 4.702465 4.841278 5.602056 5.308816 5.706319 23 O 3.453363 3.714465 4.109629 4.678260 4.987159 11 12 13 14 15 11 H 0.000000 12 C 2.169973 0.000000 13 H 2.903010 1.122474 0.000000 14 H 2.259130 1.126077 1.800824 0.000000 15 C 3.797209 3.093979 3.253731 4.192951 0.000000 16 H 3.669771 3.345165 3.331089 4.417303 1.092961 17 C 4.196127 2.727462 2.717859 3.795424 1.408606 18 H 4.425158 2.666374 2.230157 3.665791 2.235167 19 C 4.844734 4.317692 4.638356 5.350903 1.489231 20 C 5.351209 3.897770 4.041963 4.847428 2.329950 21 O 5.435646 5.303296 5.692259 6.292733 2.503551 22 O 6.294122 4.627593 4.724779 5.441614 3.538472 23 O 5.652359 4.677631 4.979108 5.655005 2.360107 16 17 18 19 20 16 H 0.000000 17 C 2.234635 0.000000 18 H 2.697868 1.092947 0.000000 19 C 2.250919 2.329888 3.348784 0.000000 20 C 3.348658 1.489206 2.249953 2.279381 0.000000 21 O 2.932467 3.538449 4.535731 1.220568 3.407109 22 O 4.535223 2.503490 2.930697 3.407114 1.220559 23 O 3.343930 2.360043 3.343409 1.408968 1.408940 21 22 23 21 O 0.000000 22 O 4.439204 0.000000 23 O 2.234845 2.234858 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 1.303762 -1.359199 0.296140 2 1 0 1.153574 -2.446132 0.190930 3 6 0 0.846165 -0.700405 1.435291 4 1 0 0.349432 -1.256605 2.244807 5 6 0 0.845206 0.696684 1.435754 6 1 0 0.347074 1.251770 2.245138 7 6 0 1.303524 1.356110 0.297246 8 1 0 1.151817 2.443018 0.192851 9 6 0 2.403303 0.761222 -0.513069 10 1 0 2.359334 1.147181 -1.566112 11 1 0 3.376778 1.126355 -0.080278 12 6 0 2.400951 -0.761862 -0.517520 13 1 0 2.348023 -1.141264 -1.572603 14 1 0 3.376328 -1.132732 -0.094265 15 6 0 -0.276202 0.703204 -1.026577 16 1 0 0.144458 1.346090 -1.803949 17 6 0 -0.278234 -0.705400 -1.025289 18 1 0 0.139629 -1.351773 -1.801257 19 6 0 -1.465169 1.140959 -0.243931 20 6 0 -1.468829 -1.138419 -0.242529 21 8 0 -1.945559 2.221822 0.057310 22 8 0 -1.953920 -2.217373 0.057983 23 8 0 -2.154684 0.002641 0.218663 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2579134 0.8581056 0.6508658 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 468.6224026469 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: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\extended\opt ts endo am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.004144 0.000233 0.002103 Ang= 0.53 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) = -0.515030809805E-01 A.U. after 14 cycles NFock= 13 Conv=0.42D-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 -0.000000502 -0.000503696 0.000042169 2 1 0.000067292 -0.000004864 0.000038700 3 6 0.000026812 0.000203646 0.000006376 4 1 -0.000004518 0.000004623 -0.000009987 5 6 0.000076507 -0.000008096 0.000020439 6 1 -0.000005217 -0.000016279 0.000003734 7 6 -0.000442878 -0.000071886 -0.000290952 8 1 0.000083110 0.000002420 0.000068609 9 6 0.000238044 0.000193395 0.000156916 10 1 -0.000047860 0.000004376 0.000000508 11 1 0.000018078 0.000004393 0.000027169 12 6 -0.000124055 0.000178241 -0.000026121 13 1 0.000018022 0.000007981 -0.000005771 14 1 -0.000018772 -0.000012042 -0.000035567 15 6 0.000074311 0.000042104 0.000008707 16 1 -0.000006717 -0.000010045 -0.000041938 17 6 0.000042776 0.000070388 0.000034070 18 1 0.000016028 -0.000047469 0.000035930 19 6 0.000074344 0.000054170 -0.000030326 20 6 -0.000006012 -0.000077638 0.000036486 21 8 -0.000023888 -0.000004044 0.000032613 22 8 0.000021285 0.000005357 -0.000044167 23 8 -0.000076190 -0.000015036 -0.000027597 ------------------------------------------------------------------- Cartesian Forces: Max 0.000503696 RMS 0.000109605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000280105 RMS 0.000042873 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 8 9 11 12 13 14 15 19 20 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 --- -0.08502 0.00057 0.00412 0.00863 0.00882 Eigenvalues --- 0.00923 0.01207 0.01552 0.01772 0.02099 Eigenvalues --- 0.02547 0.03015 0.03087 0.03276 0.03568 Eigenvalues --- 0.03598 0.03645 0.03745 0.03832 0.04026 Eigenvalues --- 0.04189 0.04271 0.04381 0.04825 0.05745 Eigenvalues --- 0.06031 0.06596 0.06802 0.07067 0.07378 Eigenvalues --- 0.08534 0.09487 0.09618 0.09660 0.10113 Eigenvalues --- 0.13521 0.15196 0.16984 0.17396 0.24310 Eigenvalues --- 0.26753 0.30001 0.30145 0.31703 0.32293 Eigenvalues --- 0.32353 0.32417 0.33599 0.33631 0.34695 Eigenvalues --- 0.35709 0.36250 0.36450 0.37137 0.38749 Eigenvalues --- 0.41367 0.41535 0.47480 0.60511 0.61811 Eigenvalues --- 0.75801 1.18745 1.19595 Eigenvectors required to have negative eigenvalues: R11 R4 R6 D33 D69 1 0.57716 0.54373 0.17836 0.13098 0.13061 D3 D30 D82 D4 D63 1 -0.12902 0.12373 -0.12074 -0.11960 0.11611 RFO step: Lambda0=2.753202728D-08 Lambda=-8.76056696D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00934150 RMS(Int)= 0.00004276 Iteration 2 RMS(Cart)= 0.00005747 RMS(Int)= 0.00001012 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08303 -0.00001 0.00000 0.00026 0.00026 2.08329 R2 2.63281 -0.00008 0.00000 -0.00069 -0.00069 2.63212 R3 2.81733 -0.00022 0.00000 -0.00205 -0.00204 2.81528 R4 4.08650 -0.00004 0.00000 0.00368 0.00368 4.09018 R5 2.07992 0.00001 0.00000 -0.00006 -0.00006 2.07986 R6 2.64012 0.00002 0.00000 0.00035 0.00035 2.64047 R7 2.07987 0.00001 0.00000 0.00009 0.00009 2.07995 R8 2.63283 -0.00005 0.00000 -0.00034 -0.00034 2.63249 R9 2.08323 -0.00001 0.00000 -0.00004 -0.00004 2.08319 R10 2.81564 0.00028 0.00000 0.00311 0.00311 2.81875 R11 4.08563 -0.00007 0.00000 -0.00261 -0.00261 4.08302 R12 2.12104 0.00000 0.00000 0.00016 0.00016 2.12120 R13 2.12817 0.00001 0.00000 -0.00036 -0.00036 2.12781 R14 2.87823 -0.00010 0.00000 -0.00058 -0.00058 2.87765 R15 2.12117 0.00000 0.00000 -0.00019 -0.00019 2.12098 R16 2.12798 -0.00001 0.00000 0.00022 0.00022 2.12820 R17 2.06540 -0.00003 0.00000 -0.00005 -0.00005 2.06535 R18 2.66188 -0.00008 0.00000 -0.00073 -0.00075 2.66113 R19 2.81424 -0.00002 0.00000 0.00067 0.00066 2.81490 R20 2.06537 0.00000 0.00000 -0.00023 -0.00023 2.06514 R21 2.81419 0.00002 0.00000 -0.00036 -0.00036 2.81383 R22 2.30654 0.00000 0.00000 0.00000 0.00000 2.30654 R23 2.66256 -0.00001 0.00000 -0.00019 -0.00019 2.66238 R24 2.30652 0.00001 0.00000 0.00006 0.00006 2.30658 R25 2.66251 0.00001 0.00000 0.00019 0.00020 2.66271 A1 2.09388 -0.00003 0.00000 0.00055 0.00056 2.09444 A2 2.03003 -0.00011 0.00000 -0.00203 -0.00202 2.02801 A3 1.71138 -0.00001 0.00000 -0.00254 -0.00254 1.70884 A4 2.09266 0.00013 0.00000 0.00133 0.00131 2.09397 A5 1.68745 0.00004 0.00000 0.00242 0.00242 1.68988 A6 1.65465 -0.00001 0.00000 0.00042 0.00041 1.65506 A7 2.10673 0.00002 0.00000 0.00119 0.00120 2.10793 A8 2.06389 -0.00003 0.00000 -0.00170 -0.00171 2.06217 A9 2.09993 0.00001 0.00000 0.00062 0.00063 2.10056 A10 2.10006 0.00003 0.00000 0.00039 0.00039 2.10045 A11 2.06327 -0.00003 0.00000 0.00003 0.00002 2.06329 A12 2.10728 0.00000 0.00000 -0.00046 -0.00046 2.10682 A13 2.09298 0.00004 0.00000 0.00219 0.00219 2.09516 A14 2.09238 -0.00002 0.00000 0.00169 0.00168 2.09406 A15 1.68813 0.00006 0.00000 0.00109 0.00109 1.68922 A16 2.03055 -0.00002 0.00000 -0.00375 -0.00374 2.02681 A17 1.71046 0.00001 0.00000 0.00093 0.00093 1.71139 A18 1.65665 -0.00007 0.00000 -0.00245 -0.00247 1.65418 A19 1.92200 -0.00001 0.00000 -0.00209 -0.00208 1.91992 A20 1.87505 0.00003 0.00000 0.00124 0.00126 1.87631 A21 1.98199 -0.00004 0.00000 0.00004 -0.00001 1.98198 A22 1.85764 0.00000 0.00000 0.00023 0.00023 1.85786 A23 1.91884 0.00002 0.00000 0.00007 0.00009 1.91893 A24 1.90358 0.00000 0.00000 0.00058 0.00059 1.90417 A25 1.98254 0.00000 0.00000 -0.00148 -0.00153 1.98101 A26 1.92077 0.00000 0.00000 0.00113 0.00115 1.92192 A27 1.87587 -0.00001 0.00000 -0.00065 -0.00064 1.87522 A28 1.91859 0.00001 0.00000 0.00097 0.00098 1.91957 A29 1.90383 -0.00001 0.00000 -0.00032 -0.00030 1.90353 A30 1.85753 0.00001 0.00000 0.00041 0.00041 1.85794 A31 1.54745 0.00001 0.00000 -0.00038 -0.00037 1.54708 A32 1.87809 0.00000 0.00000 -0.00125 -0.00128 1.87681 A33 1.74446 -0.00001 0.00000 0.00406 0.00406 1.74852 A34 2.20113 0.00000 0.00000 0.00140 0.00140 2.20252 A35 2.10385 -0.00001 0.00000 -0.00183 -0.00183 2.10202 A36 1.86744 0.00002 0.00000 -0.00068 -0.00067 1.86678 A37 1.87742 -0.00002 0.00000 0.00035 0.00031 1.87773 A38 1.54614 0.00000 0.00000 0.00081 0.00082 1.54696 A39 1.74748 0.00002 0.00000 -0.00706 -0.00704 1.74044 A40 2.20210 -0.00001 0.00000 -0.00017 -0.00018 2.20193 A41 1.86754 -0.00003 0.00000 0.00064 0.00064 1.86818 A42 2.10236 0.00004 0.00000 0.00224 0.00223 2.10459 A43 2.35214 -0.00002 0.00000 -0.00053 -0.00052 2.35161 A44 1.90262 0.00004 0.00000 0.00049 0.00048 1.90311 A45 2.02840 -0.00002 0.00000 0.00002 0.00002 2.02842 A46 2.35208 -0.00001 0.00000 0.00015 0.00015 2.35223 A47 1.90260 0.00004 0.00000 0.00003 0.00003 1.90262 A48 2.02846 -0.00003 0.00000 -0.00017 -0.00017 2.02830 A49 1.88453 -0.00007 0.00000 -0.00047 -0.00047 1.88406 D1 0.01910 -0.00001 0.00000 0.00175 0.00175 0.02085 D2 -2.95289 -0.00002 0.00000 0.00095 0.00094 -2.95194 D3 -2.72454 0.00004 0.00000 0.00263 0.00262 -2.72192 D4 0.58665 0.00004 0.00000 0.00182 0.00182 0.58847 D5 1.82243 0.00000 0.00000 0.00039 0.00040 1.82283 D6 -1.14956 -0.00001 0.00000 -0.00042 -0.00041 -1.14997 D7 2.96817 0.00001 0.00000 -0.01367 -0.01368 2.95449 D8 0.80865 0.00000 0.00000 -0.01473 -0.01473 0.79393 D9 -1.20728 0.00000 0.00000 -0.01545 -0.01545 -1.22274 D10 -0.55729 -0.00003 0.00000 -0.01398 -0.01398 -0.57127 D11 -2.71681 -0.00004 0.00000 -0.01504 -0.01503 -2.73184 D12 1.55044 -0.00004 0.00000 -0.01576 -0.01576 1.53468 D13 1.19761 0.00004 0.00000 -0.01064 -0.01065 1.18697 D14 -0.96190 0.00003 0.00000 -0.01169 -0.01170 -0.97360 D15 -2.97784 0.00003 0.00000 -0.01242 -0.01243 -2.99026 D16 3.12907 0.00002 0.00000 -0.00873 -0.00873 3.12034 D17 -0.92542 0.00001 0.00000 -0.00853 -0.00853 -0.93396 D18 1.18131 0.00004 0.00000 -0.00664 -0.00664 1.17467 D19 1.00606 0.00004 0.00000 -0.00931 -0.00931 0.99675 D20 -3.04843 0.00003 0.00000 -0.00911 -0.00911 -3.05755 D21 -0.94170 0.00007 0.00000 -0.00722 -0.00722 -0.94892 D22 -1.10403 -0.00009 0.00000 -0.01115 -0.01113 -1.11516 D23 1.12467 -0.00011 0.00000 -0.01095 -0.01094 1.11372 D24 -3.05178 -0.00007 0.00000 -0.00906 -0.00905 -3.06083 D25 2.97183 0.00001 0.00000 0.00510 0.00510 2.97693 D26 -0.00129 0.00003 0.00000 0.00546 0.00546 0.00417 D27 -0.00085 0.00001 0.00000 0.00424 0.00424 0.00339 D28 -2.97397 0.00002 0.00000 0.00460 0.00460 -2.96937 D29 2.95296 0.00003 0.00000 0.00141 0.00140 2.95436 D30 -0.58837 0.00002 0.00000 0.00094 0.00094 -0.58743 D31 1.15054 -0.00003 0.00000 -0.00092 -0.00093 1.14960 D32 -0.01944 0.00003 0.00000 0.00168 0.00168 -0.01776 D33 2.72242 0.00002 0.00000 0.00121 0.00122 2.72363 D34 -1.82186 -0.00002 0.00000 -0.00065 -0.00066 -1.82252 D35 2.72696 -0.00001 0.00000 -0.01447 -0.01449 2.71248 D36 -1.53997 0.00001 0.00000 -0.01460 -0.01461 -1.55458 D37 0.56656 0.00000 0.00000 -0.01299 -0.01300 0.55356 D38 -0.80054 0.00000 0.00000 -0.01366 -0.01367 -0.81420 D39 1.21572 0.00001 0.00000 -0.01379 -0.01379 1.20193 D40 -2.96094 0.00001 0.00000 -0.01218 -0.01218 -2.97312 D41 0.97012 -0.00004 0.00000 -0.01460 -0.01460 0.95552 D42 2.98637 -0.00002 0.00000 -0.01473 -0.01472 2.97165 D43 -1.19029 -0.00003 0.00000 -0.01312 -0.01311 -1.20340 D44 3.05300 0.00001 0.00000 -0.01099 -0.01099 3.04201 D45 -1.00190 0.00001 0.00000 -0.00990 -0.00991 -1.01180 D46 0.94472 0.00003 0.00000 -0.00937 -0.00937 0.93535 D47 0.93097 -0.00005 0.00000 -0.01372 -0.01372 0.91725 D48 -3.12392 -0.00005 0.00000 -0.01263 -0.01264 -3.13656 D49 -1.17730 -0.00004 0.00000 -0.01210 -0.01211 -1.18941 D50 -1.11990 -0.00001 0.00000 -0.00954 -0.00955 -1.12945 D51 1.10839 -0.00001 0.00000 -0.00845 -0.00847 1.09992 D52 3.05501 0.00000 0.00000 -0.00792 -0.00794 3.04708 D53 -0.00595 -0.00001 0.00000 0.01773 0.01772 0.01177 D54 2.15475 0.00000 0.00000 0.01888 0.01887 2.17362 D55 -2.09788 0.00001 0.00000 0.01974 0.01974 -2.07815 D56 -2.16807 0.00001 0.00000 0.02039 0.02039 -2.14768 D57 -0.00737 0.00002 0.00000 0.02154 0.02154 0.01417 D58 2.02318 0.00003 0.00000 0.02240 0.02241 2.04559 D59 2.08443 0.00000 0.00000 0.01974 0.01973 2.10416 D60 -2.03805 0.00001 0.00000 0.02088 0.02087 -2.01718 D61 -0.00750 0.00002 0.00000 0.02175 0.02174 0.01424 D62 -0.00263 -0.00002 0.00000 0.01171 0.01170 0.00907 D63 -1.77422 0.00000 0.00000 0.01043 0.01043 -1.76378 D64 1.86198 -0.00002 0.00000 0.00416 0.00416 1.86614 D65 1.77077 -0.00002 0.00000 0.01085 0.01084 1.78161 D66 -0.00081 0.00000 0.00000 0.00957 0.00957 0.00876 D67 -2.64780 -0.00001 0.00000 0.00330 0.00330 -2.64451 D68 -1.86407 -0.00002 0.00000 0.00794 0.00792 -1.85614 D69 2.64753 0.00000 0.00000 0.00666 0.00666 2.65419 D70 0.00054 -0.00001 0.00000 0.00039 0.00038 0.00093 D71 1.20114 0.00002 0.00000 0.00081 0.00082 1.20196 D72 -1.94943 0.00001 0.00000 -0.00122 -0.00120 -1.95063 D73 -0.44572 0.00002 0.00000 -0.00079 -0.00079 -0.44651 D74 2.68690 0.00001 0.00000 -0.00282 -0.00282 2.68408 D75 -3.12712 0.00002 0.00000 0.00085 0.00085 -3.12628 D76 0.00550 0.00000 0.00000 -0.00117 -0.00118 0.00432 D77 -1.20388 0.00001 0.00000 -0.00001 -0.00002 -1.20391 D78 1.94902 0.00000 0.00000 -0.00174 -0.00175 1.94726 D79 3.12387 0.00003 0.00000 0.00225 0.00226 3.12612 D80 -0.00642 0.00002 0.00000 0.00052 0.00053 -0.00589 D81 0.44292 0.00003 0.00000 -0.00281 -0.00281 0.44011 D82 -2.68736 0.00002 0.00000 -0.00454 -0.00454 -2.69190 D83 -0.00952 0.00001 0.00000 0.00150 0.00151 -0.00801 D84 3.12497 -0.00001 0.00000 -0.00011 -0.00010 3.12488 D85 0.00986 -0.00001 0.00000 -0.00126 -0.00127 0.00859 D86 -3.12278 -0.00002 0.00000 -0.00263 -0.00264 -3.12542 Item Value Threshold Converged? Maximum Force 0.000280 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.040001 0.001800 NO RMS Displacement 0.009343 0.001200 NO Predicted change in Energy=-4.414400D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.202619 1.398983 -0.262524 2 1 0 1.066189 2.489433 -0.174991 3 6 0 0.797914 0.737068 -1.419301 4 1 0 0.358414 1.292730 -2.261578 5 6 0 0.772039 -0.659891 -1.404743 6 1 0 0.314734 -1.216310 -2.237047 7 6 0 1.147346 -1.313453 -0.233166 8 1 0 0.972283 -2.396449 -0.124976 9 6 0 2.205562 -0.728618 0.640371 10 1 0 2.077465 -1.092166 1.694603 11 1 0 3.196867 -1.126467 0.284170 12 6 0 2.241899 0.793548 0.616569 13 1 0 2.146987 1.195848 1.660056 14 1 0 3.245920 1.131598 0.234495 15 6 0 -0.496148 -0.617929 0.984838 16 1 0 -0.141614 -1.268180 1.788569 17 6 0 -0.462931 0.789876 0.978323 18 1 0 -0.070837 1.429321 1.773081 19 6 0 -1.647277 -1.029310 0.133650 20 6 0 -1.593387 1.249031 0.124855 21 8 0 -2.136221 -2.099392 -0.191381 22 8 0 -2.031092 2.338387 -0.209142 23 8 0 -2.280008 0.123420 -0.372096 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102432 0.000000 3 C 1.392857 2.165885 0.000000 4 H 2.172600 2.507367 1.100614 0.000000 5 C 2.393538 3.393678 1.397275 2.172091 0.000000 6 H 3.395120 4.306888 2.172063 2.509540 1.100663 7 C 2.713157 3.804196 2.394505 3.395446 1.393051 8 H 3.804901 4.887040 3.394792 4.307197 2.166457 9 C 2.519484 3.509820 2.893434 3.989876 2.498441 10 H 3.286568 4.164843 3.831416 4.928919 3.390715 11 H 3.264015 4.222008 3.482751 4.515547 2.991641 12 C 1.489784 2.210178 2.496607 3.475690 2.891137 13 H 2.151606 2.491763 3.393069 4.311333 3.837609 14 H 2.119811 2.600504 2.980508 3.820214 3.466500 15 C 2.917131 3.666305 3.048031 3.862656 2.705578 16 H 3.623216 4.408402 3.897968 4.817881 3.376687 17 C 2.164432 2.560631 2.709449 3.380004 3.050570 18 H 2.401312 2.492319 3.380125 4.059728 3.895358 19 C 3.765032 4.454179 3.392743 3.892530 2.890711 20 C 2.826694 2.949890 2.892204 3.083262 3.402777 21 O 4.836480 5.595803 4.261741 4.692058 3.464445 22 O 3.367821 3.101150 3.468715 3.318981 4.275123 23 O 3.710492 4.102913 3.308595 3.449449 3.315859 6 7 8 9 10 6 H 0.000000 7 C 2.172146 0.000000 8 H 2.507178 1.102376 0.000000 9 C 3.477443 1.491616 2.210971 0.000000 10 H 4.310511 2.151833 2.496687 1.122489 0.000000 11 H 3.830313 2.122059 2.594037 1.125988 1.800988 12 C 3.987056 2.521814 3.512533 1.522786 2.178329 13 H 4.935896 3.298509 4.179816 2.178705 2.289331 14 H 4.495891 3.255916 4.212571 2.169673 2.905568 15 C 3.375815 2.160639 2.559513 2.725829 2.711485 16 H 4.051731 2.398099 2.485037 2.668093 2.228031 17 C 3.868869 2.912849 3.664665 3.088833 3.241721 18 H 4.819663 3.609959 4.396275 3.334926 3.313497 19 C 3.082963 2.832881 2.966151 3.897634 4.039088 20 C 3.911190 3.769101 4.464818 4.313800 4.628226 21 O 3.312364 3.376575 3.123371 4.628381 4.725102 22 O 4.717114 4.841382 5.607675 5.298814 5.680950 23 O 3.464910 3.718960 4.121675 4.676686 4.973577 11 12 13 14 15 11 H 0.000000 12 C 2.170002 0.000000 13 H 2.896283 1.122372 0.000000 14 H 2.259143 1.126195 1.801112 0.000000 15 C 3.793139 3.102384 3.275953 4.198443 0.000000 16 H 3.664526 3.362356 3.365359 4.432771 1.092934 17 C 4.189074 2.728916 2.727865 3.798108 1.408212 18 H 4.407585 2.662795 2.232942 3.668346 2.234603 19 C 4.847456 4.322234 4.655930 5.350053 1.489582 20 C 5.349290 3.893413 4.043522 4.841973 2.330031 21 O 5.441926 5.309408 5.712469 6.291907 2.503610 22 O 6.291274 4.618092 4.717589 5.431391 3.538565 23 O 5.655887 4.676983 4.987788 5.649801 2.360725 16 17 18 19 20 16 H 0.000000 17 C 2.235025 0.000000 18 H 2.698474 1.092826 0.000000 19 C 2.250075 2.329289 3.349293 0.000000 20 C 3.348423 1.489014 2.251069 2.278995 0.000000 21 O 2.930797 3.537793 4.536159 1.220568 3.406847 22 O 4.535229 2.503415 2.932270 3.406787 1.220588 23 O 3.343314 2.359992 3.344786 1.408870 1.409044 21 22 23 21 O 0.000000 22 O 4.439059 0.000000 23 O 2.234777 2.234858 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 1.300912 -1.353558 0.305265 2 1 0 1.146935 -2.440391 0.203080 3 6 0 0.842892 -0.688913 1.440392 4 1 0 0.343006 -1.239238 2.251938 5 6 0 0.847340 0.708336 1.433047 6 1 0 0.353689 1.270253 2.240522 7 6 0 1.304592 1.359552 0.289618 8 1 0 1.159040 2.446570 0.178089 9 6 0 2.399808 0.756579 -0.523920 10 1 0 2.341629 1.128034 -1.581568 11 1 0 3.376602 1.131355 -0.107669 12 6 0 2.402620 -0.766115 -0.507513 13 1 0 2.360803 -1.161088 -1.557259 14 1 0 3.375087 -1.127461 -0.069274 15 6 0 -0.278692 0.705416 -1.027074 16 1 0 0.136119 1.351934 -1.804538 17 6 0 -0.275569 -0.702792 -1.027394 18 1 0 0.149043 -1.346508 -1.801735 19 6 0 -1.468978 1.137076 -0.242381 20 6 0 -1.463688 -1.141912 -0.244637 21 8 0 -1.953552 2.215738 0.060050 22 8 0 -1.943124 -2.223308 0.056294 23 8 0 -2.154496 -0.004364 0.218156 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2576516 0.8584850 0.6513305 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 468.6543330537 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: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\extended\opt ts endo am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001471 0.000007 -0.000938 Ang= 0.20 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) = -0.514985142600E-01 A.U. after 14 cycles NFock= 13 Conv=0.34D-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 -0.000306442 0.000746424 -0.000090075 2 1 -0.000028916 0.000036884 -0.000134395 3 6 0.000123591 -0.000089878 0.000102421 4 1 0.000007702 -0.000004728 0.000026732 5 6 -0.000008857 -0.000224729 0.000025796 6 1 -0.000036302 0.000030667 0.000023359 7 6 0.000704274 0.000190894 0.000416504 8 1 -0.000068531 0.000019416 -0.000136678 9 6 -0.000487667 -0.000371873 -0.000286083 10 1 0.000075953 -0.000002806 -0.000009952 11 1 -0.000038868 -0.000000055 -0.000055788 12 6 0.000260887 -0.000344552 0.000057751 13 1 -0.000002238 -0.000035983 0.000022644 14 1 0.000012952 0.000039685 0.000041252 15 6 -0.000311515 -0.000051238 -0.000085927 16 1 0.000067851 0.000014740 0.000029760 17 6 0.000098267 0.000148504 -0.000071293 18 1 -0.000048359 0.000032075 0.000011589 19 6 -0.000085548 -0.000146583 0.000065598 20 6 -0.000043317 0.000026817 0.000013710 21 8 0.000009839 0.000008634 -0.000011841 22 8 0.000002981 -0.000005905 0.000025214 23 8 0.000102262 -0.000016410 0.000019704 ------------------------------------------------------------------- Cartesian Forces: Max 0.000746424 RMS 0.000185044 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000566735 RMS 0.000079169 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 9 11 12 13 14 15 19 20 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 --- -0.08575 0.00053 0.00341 0.00638 0.00861 Eigenvalues --- 0.00910 0.01241 0.01573 0.01765 0.02170 Eigenvalues --- 0.02544 0.03022 0.03087 0.03278 0.03568 Eigenvalues --- 0.03604 0.03649 0.03766 0.03837 0.04020 Eigenvalues --- 0.04201 0.04282 0.04438 0.04809 0.05821 Eigenvalues --- 0.06030 0.06621 0.06806 0.07087 0.07399 Eigenvalues --- 0.08547 0.09488 0.09635 0.09737 0.10321 Eigenvalues --- 0.13528 0.15192 0.16979 0.17401 0.24306 Eigenvalues --- 0.27007 0.30002 0.30164 0.31707 0.32293 Eigenvalues --- 0.32357 0.32429 0.33616 0.33639 0.34721 Eigenvalues --- 0.35731 0.36252 0.36495 0.37149 0.38784 Eigenvalues --- 0.41375 0.41666 0.47769 0.60515 0.61826 Eigenvalues --- 0.75823 1.18745 1.19596 Eigenvectors required to have negative eigenvalues: R11 R4 R6 D69 D33 1 0.57512 0.54561 0.17786 0.12920 0.12875 D3 D82 D30 D4 D67 1 -0.12666 -0.12551 0.12376 -0.11848 -0.11580 RFO step: Lambda0=1.052456211D-07 Lambda=-1.27589608D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00816832 RMS(Int)= 0.00002929 Iteration 2 RMS(Cart)= 0.00004085 RMS(Int)= 0.00000730 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000730 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08329 0.00003 0.00000 -0.00009 -0.00009 2.08321 R2 2.63212 -0.00003 0.00000 0.00039 0.00039 2.63251 R3 2.81528 0.00041 0.00000 0.00114 0.00114 2.81643 R4 4.09018 0.00003 0.00000 -0.00408 -0.00409 4.08610 R5 2.07986 -0.00003 0.00000 0.00004 0.00004 2.07990 R6 2.64047 0.00014 0.00000 -0.00002 -0.00002 2.64045 R7 2.07995 -0.00002 0.00000 -0.00005 -0.00005 2.07990 R8 2.63249 -0.00006 0.00000 0.00007 0.00007 2.63255 R9 2.08319 -0.00002 0.00000 -0.00004 -0.00004 2.08315 R10 2.81875 -0.00057 0.00000 -0.00168 -0.00168 2.81706 R11 4.08302 0.00017 0.00000 0.00338 0.00338 4.08639 R12 2.12120 -0.00002 0.00000 -0.00013 -0.00013 2.12107 R13 2.12781 -0.00002 0.00000 0.00024 0.00024 2.12805 R14 2.87765 0.00014 0.00000 0.00027 0.00027 2.87792 R15 2.12098 0.00001 0.00000 0.00013 0.00013 2.12110 R16 2.12820 0.00001 0.00000 -0.00014 -0.00014 2.12806 R17 2.06535 0.00004 0.00000 -0.00004 -0.00004 2.06531 R18 2.66113 0.00021 0.00000 0.00053 0.00053 2.66166 R19 2.81490 -0.00001 0.00000 -0.00069 -0.00069 2.81421 R20 2.06514 0.00001 0.00000 0.00020 0.00020 2.06534 R21 2.81383 -0.00003 0.00000 0.00046 0.00046 2.81429 R22 2.30654 -0.00001 0.00000 0.00001 0.00001 2.30655 R23 2.66238 0.00000 0.00000 0.00018 0.00018 2.66256 R24 2.30658 -0.00001 0.00000 -0.00004 -0.00004 2.30654 R25 2.66271 0.00003 0.00000 -0.00019 -0.00019 2.66252 A1 2.09444 0.00005 0.00000 -0.00051 -0.00050 2.09394 A2 2.02801 0.00020 0.00000 0.00072 0.00073 2.02874 A3 1.70884 0.00003 0.00000 0.00175 0.00176 1.71060 A4 2.09397 -0.00025 0.00000 -0.00039 -0.00040 2.09358 A5 1.68988 -0.00003 0.00000 -0.00146 -0.00146 1.68842 A6 1.65506 0.00000 0.00000 0.00023 0.00022 1.65527 A7 2.10793 -0.00005 0.00000 -0.00071 -0.00071 2.10722 A8 2.06217 0.00007 0.00000 0.00096 0.00095 2.06313 A9 2.10056 -0.00002 0.00000 -0.00037 -0.00037 2.10019 A10 2.10045 -0.00004 0.00000 -0.00025 -0.00025 2.10020 A11 2.06329 0.00004 0.00000 -0.00006 -0.00007 2.06322 A12 2.10682 0.00001 0.00000 0.00027 0.00027 2.10709 A13 2.09516 -0.00006 0.00000 -0.00091 -0.00091 2.09425 A14 2.09406 0.00003 0.00000 -0.00124 -0.00125 2.09281 A15 1.68922 -0.00008 0.00000 -0.00025 -0.00025 1.68896 A16 2.02681 0.00002 0.00000 0.00221 0.00222 2.02903 A17 1.71139 0.00001 0.00000 -0.00069 -0.00069 1.71070 A18 1.65418 0.00010 0.00000 0.00083 0.00082 1.65500 A19 1.91992 0.00001 0.00000 0.00134 0.00134 1.92126 A20 1.87631 -0.00008 0.00000 -0.00090 -0.00088 1.87543 A21 1.98198 0.00011 0.00000 -0.00001 -0.00004 1.98194 A22 1.85786 0.00001 0.00000 -0.00011 -0.00011 1.85775 A23 1.91893 -0.00005 0.00000 0.00005 0.00006 1.91899 A24 1.90417 -0.00001 0.00000 -0.00041 -0.00040 1.90377 A25 1.98101 -0.00001 0.00000 0.00095 0.00092 1.98193 A26 1.92192 0.00003 0.00000 -0.00067 -0.00066 1.92126 A27 1.87522 0.00000 0.00000 0.00037 0.00038 1.87560 A28 1.91957 -0.00003 0.00000 -0.00062 -0.00061 1.91895 A29 1.90353 0.00002 0.00000 0.00018 0.00020 1.90372 A30 1.85794 -0.00001 0.00000 -0.00026 -0.00026 1.85768 A31 1.54708 -0.00003 0.00000 -0.00028 -0.00027 1.54682 A32 1.87681 -0.00001 0.00000 0.00109 0.00107 1.87788 A33 1.74852 0.00004 0.00000 -0.00356 -0.00355 1.74497 A34 2.20252 -0.00001 0.00000 -0.00073 -0.00074 2.20178 A35 2.10202 -0.00001 0.00000 0.00131 0.00131 2.10333 A36 1.86678 0.00002 0.00000 0.00070 0.00071 1.86749 A37 1.87773 0.00002 0.00000 -0.00051 -0.00054 1.87719 A38 1.54696 0.00000 0.00000 -0.00030 -0.00029 1.54667 A39 1.74044 0.00001 0.00000 0.00617 0.00619 1.74663 A40 2.20193 0.00001 0.00000 -0.00024 -0.00024 2.20169 A41 1.86818 -0.00003 0.00000 -0.00074 -0.00074 1.86743 A42 2.10459 0.00000 0.00000 -0.00145 -0.00145 2.10314 A43 2.35161 0.00004 0.00000 0.00041 0.00041 2.35202 A44 1.90311 -0.00007 0.00000 -0.00035 -0.00035 1.90276 A45 2.02842 0.00003 0.00000 -0.00005 -0.00005 2.02837 A46 2.35223 0.00000 0.00000 -0.00022 -0.00022 2.35201 A47 1.90262 -0.00003 0.00000 0.00014 0.00014 1.90277 A48 2.02830 0.00003 0.00000 0.00008 0.00008 2.02838 A49 1.88406 0.00010 0.00000 0.00024 0.00024 1.88430 D1 0.02085 -0.00002 0.00000 -0.00217 -0.00217 0.01868 D2 -2.95194 0.00000 0.00000 -0.00134 -0.00134 -2.95328 D3 -2.72192 -0.00006 0.00000 -0.00184 -0.00184 -2.72376 D4 0.58847 -0.00004 0.00000 -0.00101 -0.00101 0.58746 D5 1.82283 0.00001 0.00000 -0.00114 -0.00113 1.82170 D6 -1.14997 0.00003 0.00000 -0.00031 -0.00030 -1.15027 D7 2.95449 0.00002 0.00000 0.01116 0.01115 2.96564 D8 0.79393 0.00004 0.00000 0.01179 0.01179 0.80572 D9 -1.22274 0.00004 0.00000 0.01224 0.01223 -1.21051 D10 -0.57127 0.00003 0.00000 0.01057 0.01057 -0.56070 D11 -2.73184 0.00005 0.00000 0.01120 0.01121 -2.72063 D12 1.53468 0.00005 0.00000 0.01165 0.01165 1.54633 D13 1.18697 -0.00005 0.00000 0.00892 0.00891 1.19588 D14 -0.97360 -0.00003 0.00000 0.00956 0.00955 -0.96405 D15 -2.99026 -0.00003 0.00000 0.01001 0.01000 -2.98027 D16 3.12034 -0.00005 0.00000 0.00881 0.00882 3.12915 D17 -0.93396 -0.00003 0.00000 0.00833 0.00833 -0.92563 D18 1.17467 -0.00003 0.00000 0.00726 0.00727 1.18194 D19 0.99675 -0.00010 0.00000 0.00929 0.00929 1.00604 D20 -3.05755 -0.00008 0.00000 0.00881 0.00880 -3.04874 D21 -0.94892 -0.00008 0.00000 0.00774 0.00774 -0.94118 D22 -1.11516 0.00016 0.00000 0.00989 0.00990 -1.10527 D23 1.11372 0.00018 0.00000 0.00941 0.00941 1.12314 D24 -3.06083 0.00018 0.00000 0.00834 0.00835 -3.05248 D25 2.97693 -0.00006 0.00000 -0.00461 -0.00461 2.97232 D26 0.00417 -0.00006 0.00000 -0.00433 -0.00433 -0.00017 D27 0.00339 -0.00003 0.00000 -0.00375 -0.00375 -0.00036 D28 -2.96937 -0.00004 0.00000 -0.00347 -0.00347 -2.97284 D29 2.95436 -0.00001 0.00000 -0.00130 -0.00130 2.95306 D30 -0.58743 -0.00003 0.00000 -0.00064 -0.00063 -0.58807 D31 1.14960 0.00004 0.00000 -0.00008 -0.00010 1.14951 D32 -0.01776 -0.00001 0.00000 -0.00097 -0.00097 -0.01873 D33 2.72363 -0.00003 0.00000 -0.00031 -0.00030 2.72333 D34 -1.82252 0.00004 0.00000 0.00025 0.00024 -1.82228 D35 2.71248 0.00003 0.00000 0.01123 0.01122 2.72370 D36 -1.55458 0.00001 0.00000 0.01130 0.01130 -1.54328 D37 0.55356 0.00001 0.00000 0.01015 0.01015 0.56371 D38 -0.81420 0.00000 0.00000 0.01121 0.01121 -0.80300 D39 1.20193 -0.00003 0.00000 0.01128 0.01128 1.21321 D40 -2.97312 -0.00002 0.00000 0.01013 0.01013 -2.96299 D41 0.95552 0.00006 0.00000 0.01127 0.01127 0.96678 D42 2.97165 0.00004 0.00000 0.01134 0.01134 2.98299 D43 -1.20340 0.00004 0.00000 0.01019 0.01019 -1.19321 D44 3.04201 0.00000 0.00000 0.01031 0.01031 3.05232 D45 -1.01180 -0.00002 0.00000 0.00965 0.00965 -1.00216 D46 0.93535 0.00001 0.00000 0.00930 0.00930 0.94465 D47 0.91725 0.00008 0.00000 0.01147 0.01147 0.92872 D48 -3.13656 0.00005 0.00000 0.01081 0.01080 -3.12576 D49 -1.18941 0.00009 0.00000 0.01046 0.01046 -1.17895 D50 -1.12945 0.00004 0.00000 0.00915 0.00914 -1.12031 D51 1.09992 0.00001 0.00000 0.00849 0.00848 1.10840 D52 3.04708 0.00005 0.00000 0.00815 0.00814 3.05521 D53 0.01177 0.00002 0.00000 -0.01379 -0.01380 -0.00203 D54 2.17362 0.00003 0.00000 -0.01446 -0.01446 2.15915 D55 -2.07815 0.00002 0.00000 -0.01501 -0.01501 -2.09316 D56 -2.14768 -0.00003 0.00000 -0.01557 -0.01557 -2.16325 D57 0.01417 -0.00002 0.00000 -0.01624 -0.01624 -0.00207 D58 2.04559 -0.00004 0.00000 -0.01679 -0.01679 2.02880 D59 2.10416 -0.00002 0.00000 -0.01523 -0.01523 2.08893 D60 -2.01718 -0.00001 0.00000 -0.01589 -0.01590 -2.03308 D61 0.01424 -0.00002 0.00000 -0.01645 -0.01645 -0.00220 D62 0.00907 0.00005 0.00000 -0.01120 -0.01120 -0.00214 D63 -1.76378 0.00002 0.00000 -0.01027 -0.01026 -1.77404 D64 1.86614 0.00006 0.00000 -0.00477 -0.00476 1.86137 D65 1.78161 0.00000 0.00000 -0.01103 -0.01104 1.77057 D66 0.00876 -0.00003 0.00000 -0.01010 -0.01010 -0.00134 D67 -2.64451 0.00001 0.00000 -0.00460 -0.00460 -2.64911 D68 -1.85614 0.00000 0.00000 -0.00793 -0.00794 -1.86408 D69 2.65419 -0.00003 0.00000 -0.00700 -0.00700 2.64720 D70 0.00093 0.00001 0.00000 -0.00150 -0.00150 -0.00057 D71 1.20196 -0.00002 0.00000 0.00014 0.00015 1.20211 D72 -1.95063 -0.00001 0.00000 0.00130 0.00132 -1.94931 D73 -0.44651 0.00000 0.00000 0.00232 0.00232 -0.44420 D74 2.68408 0.00001 0.00000 0.00348 0.00348 2.68757 D75 -3.12628 -0.00001 0.00000 0.00012 0.00012 -3.12616 D76 0.00432 0.00000 0.00000 0.00128 0.00128 0.00560 D77 -1.20391 0.00000 0.00000 0.00271 0.00270 -1.20121 D78 1.94726 0.00000 0.00000 0.00293 0.00291 1.95018 D79 3.12612 -0.00002 0.00000 0.00104 0.00104 3.12717 D80 -0.00589 -0.00002 0.00000 0.00125 0.00126 -0.00463 D81 0.44011 0.00001 0.00000 0.00577 0.00577 0.44588 D82 -2.69190 0.00001 0.00000 0.00599 0.00599 -2.68592 D83 -0.00801 -0.00002 0.00000 -0.00050 -0.00049 -0.00850 D84 3.12488 -0.00001 0.00000 0.00043 0.00043 3.12531 D85 0.00859 0.00003 0.00000 -0.00044 -0.00045 0.00814 D86 -3.12542 0.00003 0.00000 -0.00027 -0.00028 -3.12570 Item Value Threshold Converged? Maximum Force 0.000567 0.000450 NO RMS Force 0.000079 0.000300 YES Maximum Displacement 0.031514 0.001800 NO RMS Displacement 0.008168 0.001200 NO Predicted change in Energy=-6.371176D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.205726 1.400076 -0.259782 2 1 0 1.073877 2.491123 -0.173262 3 6 0 0.801268 0.739821 -1.417843 4 1 0 0.364998 1.297840 -2.260266 5 6 0 0.770025 -0.657036 -1.405016 6 1 0 0.308602 -1.210362 -2.237072 7 6 0 1.145213 -1.313477 -0.234968 8 1 0 0.964692 -2.395692 -0.128159 9 6 0 2.207564 -0.733106 0.635002 10 1 0 2.089458 -1.104759 1.687499 11 1 0 3.196974 -1.125711 0.267494 12 6 0 2.240390 0.789416 0.622162 13 1 0 2.136617 1.183514 1.668005 14 1 0 3.246502 1.132715 0.250641 15 6 0 -0.494558 -0.612107 0.987864 16 1 0 -0.134434 -1.256326 1.793937 17 6 0 -0.464643 0.795989 0.973246 18 1 0 -0.078170 1.440876 1.766504 19 6 0 -1.645674 -1.031943 0.141440 20 6 0 -1.596830 1.246595 0.117095 21 8 0 -2.132471 -2.105177 -0.176355 22 8 0 -2.037072 2.332670 -0.224102 23 8 0 -2.281329 0.116139 -0.371429 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102385 0.000000 3 C 1.393064 2.165723 0.000000 4 H 2.172375 2.506396 1.100634 0.000000 5 C 2.394391 3.394179 1.397265 2.171875 0.000000 6 H 3.395423 4.306501 2.171882 2.508944 1.100636 7 C 2.714341 3.805769 2.394478 3.395519 1.393088 8 H 3.805690 4.888243 3.394323 4.306703 2.165914 9 C 2.520870 3.512007 2.891600 3.987777 2.496793 10 H 3.293492 4.174231 3.834717 4.932656 3.391903 11 H 3.259247 4.217025 3.472747 4.503694 2.984464 12 C 1.490389 2.211167 2.497028 3.476202 2.891997 13 H 2.151702 2.495901 3.391531 4.310803 3.833883 14 H 2.120562 2.597165 2.986197 3.825570 3.475248 15 C 2.914870 3.665820 3.048656 3.864853 2.706855 16 H 3.615282 4.401507 3.895597 4.817651 3.377943 17 C 2.162270 2.560274 2.706103 3.375761 3.048249 18 H 2.399143 2.488559 3.377122 4.053608 3.896051 19 C 3.769108 4.461725 3.399711 3.903701 2.892695 20 C 2.831944 2.960715 2.892011 3.082732 3.397445 21 O 4.841211 5.604164 4.271081 4.707501 3.468603 22 O 3.374425 3.115397 3.466751 3.314631 4.267634 23 O 3.717595 4.115486 3.314569 3.459360 3.313136 6 7 8 9 10 6 H 0.000000 7 C 2.172320 0.000000 8 H 2.506586 1.102354 0.000000 9 C 3.476009 1.490726 2.211636 0.000000 10 H 4.311016 2.151985 2.495640 1.122419 0.000000 11 H 3.823965 2.120718 2.598553 1.126114 1.800956 12 C 3.988250 2.521159 3.512164 1.522930 2.178445 13 H 4.931725 3.292287 4.172569 2.178432 2.288842 14 H 4.506660 3.261148 4.218982 2.169889 2.899932 15 C 3.376860 2.162426 2.560486 2.727749 2.722009 16 H 4.055543 2.399420 2.490117 2.664928 2.231591 17 C 3.863871 2.915693 3.666459 3.097294 3.262888 18 H 4.817393 3.617874 4.404153 3.351279 3.344415 19 C 3.083560 2.830193 2.957449 3.896196 4.043119 20 C 3.899924 3.767853 4.459573 4.319821 4.645832 21 O 3.317542 3.372453 3.111131 4.623503 4.722232 22 O 4.701841 4.839571 5.601535 5.306032 5.700736 23 O 3.456584 3.715322 4.111584 4.678063 4.983328 11 12 13 14 15 11 H 0.000000 12 C 2.169920 0.000000 13 H 2.901433 1.122440 0.000000 14 H 2.259032 1.126119 1.800930 0.000000 15 C 3.796067 3.094825 3.257288 4.193261 0.000000 16 H 3.666792 3.346327 3.335618 4.418146 1.092914 17 C 4.195051 2.727729 2.720187 3.795806 1.408490 18 H 4.422778 2.666391 2.231864 3.666913 2.234815 19 C 4.845195 4.318556 4.641592 5.350799 1.489216 20 C 5.350795 3.897224 4.043257 4.846511 2.329810 21 O 5.436850 5.304546 5.695811 6.292824 2.503482 22 O 6.292639 4.625416 4.724437 5.438881 3.538350 23 O 5.653514 4.678297 4.981649 5.654849 2.360206 16 17 18 19 20 16 H 0.000000 17 C 2.234854 0.000000 18 H 2.697928 1.092931 0.000000 19 C 2.250543 2.329822 3.348542 0.000000 20 C 3.348883 1.489257 2.250471 2.279191 0.000000 21 O 2.931681 3.538361 4.535344 1.220573 3.406963 22 O 4.535792 2.503510 2.931741 3.406968 1.220569 23 O 3.343895 2.360232 3.343590 1.408966 1.408944 21 22 23 21 O 0.000000 22 O 4.439129 0.000000 23 O 2.234829 2.234810 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 1.304460 -1.357423 0.295105 2 1 0 1.155059 -2.444385 0.188112 3 6 0 0.846591 -0.700862 1.435242 4 1 0 0.349957 -1.258193 2.244025 5 6 0 0.845474 0.696402 1.437139 6 1 0 0.347664 1.250747 2.247253 7 6 0 1.302463 1.356915 0.298905 8 1 0 1.151279 2.443852 0.194529 9 6 0 2.401689 0.762928 -0.514205 10 1 0 2.353463 1.148168 -1.567338 11 1 0 3.375813 1.130118 -0.084800 12 6 0 2.401749 -0.759999 -0.517484 13 1 0 2.351368 -1.140669 -1.572198 14 1 0 3.376865 -1.128904 -0.091804 15 6 0 -0.276969 0.704176 -1.026014 16 1 0 0.143340 1.348945 -1.801949 17 6 0 -0.277519 -0.704314 -1.026335 18 1 0 0.141285 -1.348982 -1.803190 19 6 0 -1.466773 1.139844 -0.243502 20 6 0 -1.467266 -1.139347 -0.243306 21 8 0 -1.948777 2.219939 0.057935 22 8 0 -1.949491 -2.219190 0.058664 23 8 0 -2.155419 0.000424 0.217663 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578017 0.8581028 0.6509709 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 468.6229186962 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: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\extended\opt ts endo am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001681 -0.000048 0.000436 Ang= -0.20 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) = -0.515045250790E-01 A.U. after 14 cycles NFock= 13 Conv=0.32D-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 -0.000116543 0.000119818 -0.000033107 2 1 0.000005553 0.000009031 -0.000035652 3 6 0.000033856 -0.000051428 0.000030852 4 1 0.000006700 -0.000002140 0.000006261 5 6 -0.000010006 -0.000018401 0.000041317 6 1 0.000007558 0.000008497 -0.000003035 7 6 0.000093736 0.000096574 0.000087745 8 1 0.000010481 0.000001846 -0.000029739 9 6 -0.000084694 -0.000085557 -0.000076042 10 1 0.000000633 0.000005224 -0.000002047 11 1 -0.000007061 -0.000006515 -0.000001034 12 6 0.000060713 -0.000057233 0.000016626 13 1 0.000004159 -0.000002186 0.000003192 14 1 0.000000371 0.000004045 -0.000001877 15 6 -0.000033627 -0.000011685 -0.000023966 16 1 -0.000006083 0.000002545 0.000012040 17 6 0.000011354 -0.000019817 0.000008566 18 1 0.000012112 0.000003700 -0.000001921 19 6 0.000000191 -0.000016121 -0.000009694 20 6 0.000001519 0.000021284 -0.000006743 21 8 -0.000007813 0.000000805 0.000012434 22 8 -0.000011730 0.000000728 0.000019325 23 8 0.000028619 -0.000003013 -0.000013500 ------------------------------------------------------------------- Cartesian Forces: Max 0.000119818 RMS 0.000037575 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000128436 RMS 0.000016237 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 8 9 11 12 13 14 15 19 20 21 22 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 --- -0.08479 0.00090 0.00343 0.00824 0.00872 Eigenvalues --- 0.00899 0.01235 0.01589 0.01722 0.02072 Eigenvalues --- 0.02543 0.02997 0.03083 0.03280 0.03568 Eigenvalues --- 0.03601 0.03664 0.03773 0.03870 0.03986 Eigenvalues --- 0.04159 0.04248 0.04400 0.04811 0.05779 Eigenvalues --- 0.05994 0.06636 0.06811 0.07094 0.07439 Eigenvalues --- 0.08549 0.09486 0.09638 0.09757 0.10393 Eigenvalues --- 0.13528 0.15186 0.16974 0.17401 0.24277 Eigenvalues --- 0.27164 0.30002 0.30179 0.31710 0.32293 Eigenvalues --- 0.32359 0.32438 0.33620 0.33644 0.34748 Eigenvalues --- 0.35738 0.36253 0.36527 0.37140 0.38791 Eigenvalues --- 0.41376 0.41713 0.47987 0.60516 0.61823 Eigenvalues --- 0.75836 1.18745 1.19596 Eigenvectors required to have negative eigenvalues: R11 R4 R6 D69 D33 1 0.57944 0.54844 0.17587 0.12714 0.12634 D3 D30 D82 D63 D4 1 -0.12569 0.12148 -0.12019 0.11931 -0.11678 RFO step: Lambda0=1.791489589D-09 Lambda=-8.02920057D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00190212 RMS(Int)= 0.00000189 Iteration 2 RMS(Cart)= 0.00000241 RMS(Int)= 0.00000053 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000053 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08321 0.00001 0.00000 -0.00007 -0.00007 2.08314 R2 2.63251 -0.00003 0.00000 0.00006 0.00006 2.63257 R3 2.81643 0.00008 0.00000 0.00064 0.00064 2.81707 R4 4.08610 0.00000 0.00000 -0.00011 -0.00011 4.08598 R5 2.07990 -0.00001 0.00000 -0.00001 -0.00001 2.07989 R6 2.64045 -0.00002 0.00000 -0.00009 -0.00009 2.64036 R7 2.07990 -0.00001 0.00000 -0.00001 -0.00001 2.07989 R8 2.63255 -0.00004 0.00000 -0.00013 -0.00013 2.63242 R9 2.08315 -0.00001 0.00000 0.00005 0.00005 2.08320 R10 2.81706 -0.00013 0.00000 -0.00075 -0.00075 2.81632 R11 4.08639 0.00001 0.00000 0.00087 0.00087 4.08727 R12 2.12107 0.00000 0.00000 0.00005 0.00005 2.12111 R13 2.12805 0.00000 0.00000 0.00000 0.00000 2.12805 R14 2.87792 0.00002 0.00000 0.00013 0.00013 2.87805 R15 2.12110 0.00000 0.00000 -0.00004 -0.00004 2.12106 R16 2.12806 0.00000 0.00000 -0.00001 -0.00001 2.12805 R17 2.06531 0.00001 0.00000 0.00001 0.00001 2.06532 R18 2.66166 0.00001 0.00000 -0.00004 -0.00005 2.66161 R19 2.81421 0.00000 0.00000 -0.00002 -0.00002 2.81419 R20 2.06534 0.00001 0.00000 0.00004 0.00004 2.06538 R21 2.81429 0.00000 0.00000 0.00000 0.00000 2.81429 R22 2.30655 0.00000 0.00000 -0.00002 -0.00002 2.30653 R23 2.66256 0.00000 0.00000 0.00004 0.00004 2.66260 R24 2.30654 0.00000 0.00000 0.00000 0.00000 2.30654 R25 2.66252 0.00000 0.00000 0.00000 0.00000 2.66252 A1 2.09394 0.00001 0.00000 0.00019 0.00019 2.09412 A2 2.02874 0.00003 0.00000 0.00062 0.00062 2.02936 A3 1.71060 0.00001 0.00000 0.00032 0.00032 1.71093 A4 2.09358 -0.00005 0.00000 -0.00113 -0.00113 2.09245 A5 1.68842 0.00000 0.00000 0.00017 0.00017 1.68859 A6 1.65527 0.00000 0.00000 0.00032 0.00032 1.65559 A7 2.10722 -0.00001 0.00000 -0.00008 -0.00008 2.10714 A8 2.06313 0.00001 0.00000 0.00020 0.00020 2.06332 A9 2.10019 0.00000 0.00000 -0.00009 -0.00008 2.10011 A10 2.10020 -0.00002 0.00000 -0.00019 -0.00019 2.10001 A11 2.06322 0.00002 0.00000 0.00016 0.00016 2.06338 A12 2.10709 0.00000 0.00000 0.00012 0.00012 2.10721 A13 2.09425 -0.00001 0.00000 -0.00062 -0.00062 2.09364 A14 2.09281 0.00001 0.00000 0.00051 0.00051 2.09332 A15 1.68896 -0.00002 0.00000 -0.00049 -0.00049 1.68847 A16 2.02903 -0.00001 0.00000 0.00018 0.00018 2.02921 A17 1.71070 0.00000 0.00000 0.00050 0.00050 1.71120 A18 1.65500 0.00003 0.00000 -0.00015 -0.00015 1.65485 A19 1.92126 0.00000 0.00000 0.00011 0.00011 1.92137 A20 1.87543 -0.00001 0.00000 0.00013 0.00013 1.87556 A21 1.98194 0.00001 0.00000 0.00002 0.00002 1.98196 A22 1.85775 0.00000 0.00000 -0.00013 -0.00013 1.85762 A23 1.91899 -0.00001 0.00000 -0.00021 -0.00021 1.91878 A24 1.90377 0.00000 0.00000 0.00007 0.00007 1.90384 A25 1.98193 -0.00001 0.00000 0.00022 0.00022 1.98215 A26 1.92126 0.00001 0.00000 -0.00001 0.00000 1.92125 A27 1.87560 0.00000 0.00000 -0.00033 -0.00032 1.87528 A28 1.91895 0.00000 0.00000 -0.00007 -0.00006 1.91889 A29 1.90372 0.00001 0.00000 0.00002 0.00002 1.90374 A30 1.85768 0.00000 0.00000 0.00015 0.00015 1.85782 A31 1.54682 0.00000 0.00000 -0.00024 -0.00024 1.54657 A32 1.87788 -0.00001 0.00000 -0.00066 -0.00067 1.87721 A33 1.74497 0.00001 0.00000 0.00125 0.00125 1.74622 A34 2.20178 0.00000 0.00000 -0.00009 -0.00009 2.20169 A35 2.10333 0.00000 0.00000 -0.00002 -0.00002 2.10332 A36 1.86749 0.00000 0.00000 0.00000 0.00000 1.86749 A37 1.87719 0.00001 0.00000 0.00080 0.00080 1.87799 A38 1.54667 0.00000 0.00000 0.00017 0.00017 1.54684 A39 1.74663 -0.00001 0.00000 -0.00137 -0.00137 1.74526 A40 2.20169 0.00000 0.00000 -0.00007 -0.00007 2.20162 A41 1.86743 0.00000 0.00000 0.00005 0.00005 1.86749 A42 2.10314 0.00000 0.00000 0.00016 0.00016 2.10330 A43 2.35202 0.00000 0.00000 0.00004 0.00004 2.35206 A44 1.90276 -0.00001 0.00000 -0.00004 -0.00004 1.90272 A45 2.02837 0.00001 0.00000 0.00000 0.00000 2.02837 A46 2.35201 0.00000 0.00000 0.00001 0.00001 2.35202 A47 1.90277 -0.00001 0.00000 -0.00007 -0.00007 1.90270 A48 2.02838 0.00001 0.00000 0.00006 0.00006 2.02843 A49 1.88430 0.00001 0.00000 0.00004 0.00004 1.88434 D1 0.01868 -0.00001 0.00000 -0.00009 -0.00009 0.01859 D2 -2.95328 -0.00001 0.00000 -0.00026 -0.00026 -2.95354 D3 -2.72376 -0.00001 0.00000 0.00068 0.00068 -2.72309 D4 0.58746 0.00000 0.00000 0.00051 0.00051 0.58797 D5 1.82170 0.00001 0.00000 0.00044 0.00044 1.82214 D6 -1.15027 0.00001 0.00000 0.00028 0.00028 -1.14999 D7 2.96564 0.00001 0.00000 -0.00226 -0.00226 2.96338 D8 0.80572 0.00001 0.00000 -0.00234 -0.00234 0.80338 D9 -1.21051 0.00001 0.00000 -0.00233 -0.00233 -1.21283 D10 -0.56070 0.00000 0.00000 -0.00308 -0.00308 -0.56379 D11 -2.72063 0.00000 0.00000 -0.00316 -0.00316 -2.72379 D12 1.54633 0.00000 0.00000 -0.00315 -0.00315 1.54319 D13 1.19588 -0.00001 0.00000 -0.00291 -0.00291 1.19297 D14 -0.96405 -0.00001 0.00000 -0.00298 -0.00298 -0.96703 D15 -2.98027 -0.00001 0.00000 -0.00297 -0.00297 -2.98324 D16 3.12915 -0.00001 0.00000 -0.00220 -0.00220 3.12695 D17 -0.92563 -0.00001 0.00000 -0.00204 -0.00204 -0.92767 D18 1.18194 -0.00001 0.00000 -0.00195 -0.00195 1.17999 D19 1.00604 -0.00003 0.00000 -0.00251 -0.00251 1.00352 D20 -3.04874 -0.00002 0.00000 -0.00235 -0.00235 -3.05109 D21 -0.94118 -0.00003 0.00000 -0.00226 -0.00226 -0.94344 D22 -1.10527 0.00002 0.00000 -0.00145 -0.00145 -1.10671 D23 1.12314 0.00002 0.00000 -0.00129 -0.00129 1.12185 D24 -3.05248 0.00002 0.00000 -0.00120 -0.00120 -3.05368 D25 2.97232 0.00000 0.00000 0.00107 0.00107 2.97338 D26 -0.00017 -0.00001 0.00000 0.00045 0.00045 0.00028 D27 -0.00036 0.00000 0.00000 0.00090 0.00090 0.00054 D28 -2.97284 -0.00001 0.00000 0.00028 0.00028 -2.97256 D29 2.95306 0.00000 0.00000 0.00031 0.00031 2.95337 D30 -0.58807 -0.00001 0.00000 0.00056 0.00056 -0.58751 D31 1.14951 0.00001 0.00000 0.00019 0.00019 1.14970 D32 -0.01873 0.00000 0.00000 -0.00027 -0.00027 -0.01900 D33 2.72333 -0.00002 0.00000 -0.00003 -0.00003 2.72330 D34 -1.82228 0.00001 0.00000 -0.00040 -0.00040 -1.82268 D35 2.72370 0.00001 0.00000 -0.00336 -0.00336 2.72033 D36 -1.54328 0.00000 0.00000 -0.00338 -0.00338 -1.54666 D37 0.56371 0.00000 0.00000 -0.00319 -0.00319 0.56052 D38 -0.80300 -0.00001 0.00000 -0.00331 -0.00331 -0.80630 D39 1.21321 -0.00002 0.00000 -0.00333 -0.00333 1.20989 D40 -2.96299 -0.00002 0.00000 -0.00313 -0.00313 -2.96612 D41 0.96678 0.00000 0.00000 -0.00279 -0.00279 0.96399 D42 2.98299 0.00000 0.00000 -0.00281 -0.00281 2.98018 D43 -1.19321 0.00000 0.00000 -0.00262 -0.00261 -1.19582 D44 3.05232 0.00000 0.00000 -0.00188 -0.00188 3.05044 D45 -1.00216 -0.00001 0.00000 -0.00222 -0.00222 -1.00438 D46 0.94465 0.00000 0.00000 -0.00191 -0.00191 0.94274 D47 0.92872 0.00001 0.00000 -0.00124 -0.00124 0.92748 D48 -3.12576 0.00001 0.00000 -0.00157 -0.00157 -3.12733 D49 -1.17895 0.00001 0.00000 -0.00127 -0.00127 -1.18022 D50 -1.12031 0.00001 0.00000 -0.00147 -0.00147 -1.12178 D51 1.10840 0.00001 0.00000 -0.00181 -0.00181 1.10660 D52 3.05521 0.00001 0.00000 -0.00150 -0.00150 3.05371 D53 -0.00203 0.00001 0.00000 0.00426 0.00426 0.00224 D54 2.15915 0.00001 0.00000 0.00437 0.00437 2.16352 D55 -2.09316 0.00001 0.00000 0.00452 0.00452 -2.08864 D56 -2.16325 0.00000 0.00000 0.00427 0.00427 -2.15898 D57 -0.00207 0.00000 0.00000 0.00437 0.00437 0.00230 D58 2.02880 0.00000 0.00000 0.00452 0.00452 2.03332 D59 2.08893 0.00000 0.00000 0.00450 0.00450 2.09343 D60 -2.03308 0.00000 0.00000 0.00460 0.00460 -2.02847 D61 -0.00220 0.00000 0.00000 0.00475 0.00475 0.00255 D62 -0.00214 0.00002 0.00000 0.00264 0.00264 0.00050 D63 -1.77404 0.00001 0.00000 0.00179 0.00179 -1.77225 D64 1.86137 0.00001 0.00000 0.00144 0.00144 1.86282 D65 1.77057 0.00001 0.00000 0.00173 0.00173 1.77230 D66 -0.00134 0.00000 0.00000 0.00088 0.00088 -0.00045 D67 -2.64911 0.00001 0.00000 0.00054 0.00054 -2.64857 D68 -1.86408 0.00001 0.00000 0.00150 0.00150 -1.86258 D69 2.64720 0.00000 0.00000 0.00066 0.00066 2.64786 D70 -0.00057 0.00000 0.00000 0.00031 0.00031 -0.00026 D71 1.20211 0.00001 0.00000 0.00131 0.00132 1.20343 D72 -1.94931 0.00001 0.00000 0.00056 0.00056 -1.94875 D73 -0.44420 0.00000 0.00000 0.00085 0.00085 -0.44334 D74 2.68757 0.00000 0.00000 0.00010 0.00010 2.68767 D75 -3.12616 0.00000 0.00000 0.00109 0.00109 -3.12507 D76 0.00560 0.00000 0.00000 0.00034 0.00034 0.00594 D77 -1.20121 -0.00001 0.00000 -0.00061 -0.00061 -1.20182 D78 1.95018 0.00000 0.00000 -0.00052 -0.00052 1.94965 D79 3.12717 -0.00001 0.00000 -0.00095 -0.00095 3.12622 D80 -0.00463 -0.00001 0.00000 -0.00086 -0.00086 -0.00550 D81 0.44588 -0.00001 0.00000 -0.00120 -0.00120 0.44468 D82 -2.68592 -0.00001 0.00000 -0.00111 -0.00111 -2.68703 D83 -0.00850 -0.00001 0.00000 -0.00088 -0.00088 -0.00938 D84 3.12531 -0.00001 0.00000 -0.00147 -0.00147 3.12384 D85 0.00814 0.00001 0.00000 0.00107 0.00107 0.00922 D86 -3.12570 0.00001 0.00000 0.00114 0.00114 -3.12456 Item Value Threshold Converged? Maximum Force 0.000128 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.008477 0.001800 NO RMS Displacement 0.001902 0.001200 NO Predicted change in Energy=-4.005145D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.204569 1.400466 -0.259955 2 1 0 1.071814 2.491386 -0.173689 3 6 0 0.800590 0.739343 -1.417727 4 1 0 0.363650 1.296676 -2.260250 5 6 0 0.770851 -0.657496 -1.404678 6 1 0 0.310684 -1.211285 -2.237117 7 6 0 1.146424 -1.313507 -0.234596 8 1 0 0.966978 -2.396001 -0.128556 9 6 0 2.207118 -0.732409 0.636232 10 1 0 2.086665 -1.101921 1.689245 11 1 0 3.197069 -1.126366 0.271636 12 6 0 2.240946 0.790133 0.620778 13 1 0 2.139920 1.185965 1.666211 14 1 0 3.246342 1.132147 0.246155 15 6 0 -0.495307 -0.613438 0.987168 16 1 0 -0.136053 -1.258714 1.792791 17 6 0 -0.464338 0.794626 0.974085 18 1 0 -0.077066 1.438303 1.767967 19 6 0 -1.646477 -1.031499 0.139954 20 6 0 -1.596180 1.247088 0.118456 21 8 0 -2.134572 -2.103964 -0.178412 22 8 0 -2.036072 2.333894 -0.220864 23 8 0 -2.280832 0.117649 -0.372199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102348 0.000000 3 C 1.393097 2.165837 0.000000 4 H 2.172349 2.506505 1.100628 0.000000 5 C 2.394517 3.394314 1.397216 2.171774 0.000000 6 H 3.395503 4.306602 2.171717 2.508626 1.100632 7 C 2.714714 3.806111 2.394492 3.395447 1.393017 8 H 3.806164 4.888720 3.394117 4.306273 2.165492 9 C 2.521391 3.512512 2.891907 3.988129 2.496756 10 H 3.292327 4.172804 3.833734 4.931588 3.391348 11 H 3.261523 4.219378 3.475332 4.506645 2.986035 12 C 1.490730 2.211856 2.496540 3.475795 2.891242 13 H 2.151977 2.496037 3.391747 4.310973 3.834456 14 H 2.120608 2.598533 2.984042 3.823487 3.472193 15 C 2.915598 3.666523 3.048423 3.864203 2.706663 16 H 3.616943 4.403321 3.895762 4.817350 3.377536 17 C 2.162209 2.560496 2.706264 3.376172 3.048420 18 H 2.399269 2.489766 3.377495 4.054728 3.895768 19 C 3.768667 4.460739 3.398586 3.901537 2.892965 20 C 2.830356 2.958347 2.891742 3.082472 3.398561 21 O 4.841234 5.603407 4.270301 4.705264 3.469508 22 O 3.372621 3.112231 3.467236 3.315657 4.269502 23 O 3.715675 4.112696 3.312822 3.456605 3.313553 6 7 8 9 10 6 H 0.000000 7 C 2.172326 0.000000 8 H 2.506053 1.102379 0.000000 9 C 3.475906 1.490332 2.211422 0.000000 10 H 4.310729 2.151740 2.496547 1.122446 0.000000 11 H 3.825215 2.120481 2.597197 1.126116 1.800892 12 C 3.987374 2.520901 3.512257 1.522996 2.178369 13 H 4.932431 3.293548 4.174621 2.178424 2.288621 14 H 4.502932 3.259141 4.217077 2.169958 2.901451 15 C 3.376841 2.162888 2.561377 2.727712 2.719946 16 H 4.054871 2.399593 2.490316 2.665534 2.230645 17 C 3.864732 2.915422 3.666686 3.095587 3.258214 18 H 4.817817 3.616578 4.403262 3.348180 3.337763 19 C 3.084359 2.831980 2.960425 3.896914 4.042476 20 C 3.902365 3.768709 4.461266 4.318747 4.642043 21 O 3.318798 3.375339 3.115667 4.625481 4.723460 22 O 4.705404 4.840661 5.603458 5.304855 5.696516 23 O 3.458314 3.716614 4.114130 4.677737 4.981157 11 12 13 14 15 11 H 0.000000 12 C 2.170033 0.000000 13 H 2.899876 1.122416 0.000000 14 H 2.259194 1.126116 1.801007 0.000000 15 C 3.795883 3.096988 3.262418 4.194771 0.000000 16 H 3.666215 3.349852 3.342533 4.421413 1.092920 17 C 4.193990 2.728261 2.722929 3.796439 1.408466 18 H 4.420011 2.666335 2.233619 3.668063 2.234774 19 C 4.846265 4.319907 4.645794 5.350918 1.489207 20 C 5.350887 3.896751 4.044467 4.845569 2.329837 21 O 5.439176 5.306567 5.700662 6.293402 2.503484 22 O 6.292990 4.624331 4.724161 5.437481 3.538370 23 O 5.654158 4.678110 4.983920 5.653425 2.360183 16 17 18 19 20 16 H 0.000000 17 C 2.234783 0.000000 18 H 2.697776 1.092953 0.000000 19 C 2.250528 2.329798 3.348640 0.000000 20 C 3.348792 1.489257 2.250589 2.279243 0.000000 21 O 2.931581 3.538327 4.535347 1.220564 3.406985 22 O 4.535605 2.503517 2.931763 3.407028 1.220570 23 O 3.343895 2.360175 3.343803 1.408988 1.408944 21 22 23 21 O 0.000000 22 O 4.439154 0.000000 23 O 2.234840 2.234849 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 1.303462 -1.357187 0.296424 2 1 0 1.153212 -2.444111 0.190632 3 6 0 0.846132 -0.698759 1.435740 4 1 0 0.348928 -1.254687 2.245130 5 6 0 0.846432 0.698457 1.436231 6 1 0 0.349876 1.253939 2.246331 7 6 0 1.303681 1.357527 0.297350 8 1 0 1.153448 2.444608 0.192826 9 6 0 2.401278 0.762193 -0.516250 10 1 0 2.350601 1.144384 -1.570407 11 1 0 3.376143 1.131210 -0.090102 12 6 0 2.402290 -0.760803 -0.515474 13 1 0 2.354549 -1.144233 -1.569286 14 1 0 3.376588 -1.127981 -0.086451 15 6 0 -0.277783 0.704805 -1.025908 16 1 0 0.141561 1.349966 -1.802047 17 6 0 -0.277091 -0.703661 -1.026415 18 1 0 0.142568 -1.347809 -1.803272 19 6 0 -1.467704 1.139322 -0.242953 20 6 0 -1.466423 -1.139921 -0.243437 21 8 0 -1.951108 2.218911 0.058018 22 8 0 -1.948109 -2.220242 0.057687 23 8 0 -2.154924 -0.000811 0.218645 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577853 0.8580342 0.6509085 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 468.6157754879 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: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\extended\opt ts endo am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000248 -0.000032 -0.000144 Ang= 0.03 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) = -0.515045892245E-01 A.U. after 12 cycles NFock= 11 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 0.000099689 -0.000163123 0.000022253 2 1 0.000016536 -0.000009678 0.000000443 3 6 0.000007761 0.000090766 0.000030216 4 1 -0.000006102 0.000002249 -0.000002149 5 6 0.000021457 -0.000024056 -0.000012777 6 1 -0.000014702 -0.000007255 0.000010092 7 6 -0.000116859 -0.000076573 -0.000092090 8 1 0.000004356 0.000002320 0.000021046 9 6 0.000066364 0.000089029 0.000064246 10 1 0.000005727 -0.000008191 0.000000497 11 1 0.000006045 0.000010024 -0.000004692 12 6 -0.000084138 0.000084532 -0.000045674 13 1 -0.000005676 -0.000003084 -0.000002431 14 1 -0.000003359 0.000003465 0.000006930 15 6 -0.000002361 0.000023496 0.000004479 16 1 0.000000120 -0.000009928 -0.000007048 17 6 -0.000017945 0.000013570 0.000027863 18 1 0.000011037 -0.000006081 -0.000017554 19 6 -0.000003570 0.000006744 0.000006396 20 6 0.000014328 -0.000006928 -0.000007594 21 8 0.000009461 -0.000001702 -0.000014087 22 8 -0.000007045 -0.000002175 0.000009117 23 8 -0.000001122 -0.000007422 0.000002516 ------------------------------------------------------------------- Cartesian Forces: Max 0.000163123 RMS 0.000040510 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000124464 RMS 0.000017213 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 8 9 11 12 13 14 15 19 20 21 22 23 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 --- -0.08568 0.00081 0.00424 0.00788 0.00858 Eigenvalues --- 0.00902 0.01243 0.01611 0.01721 0.02079 Eigenvalues --- 0.02539 0.02994 0.03081 0.03282 0.03557 Eigenvalues --- 0.03600 0.03661 0.03775 0.03896 0.03983 Eigenvalues --- 0.04108 0.04238 0.04415 0.04799 0.05785 Eigenvalues --- 0.05985 0.06649 0.06817 0.07106 0.07473 Eigenvalues --- 0.08554 0.09486 0.09644 0.09769 0.10490 Eigenvalues --- 0.13540 0.15183 0.16970 0.17405 0.24258 Eigenvalues --- 0.27400 0.30003 0.30190 0.31712 0.32294 Eigenvalues --- 0.32361 0.32448 0.33625 0.33654 0.34772 Eigenvalues --- 0.35751 0.36255 0.36573 0.37132 0.38804 Eigenvalues --- 0.41377 0.41787 0.48247 0.60521 0.61819 Eigenvalues --- 0.75867 1.18745 1.19597 Eigenvectors required to have negative eigenvalues: R11 R4 R6 D33 D69 1 0.57747 0.54663 0.17502 0.12791 0.12702 D3 D82 D30 D63 D4 1 -0.12558 -0.12283 0.12221 0.11930 -0.11615 RFO step: Lambda0=7.861408115D-09 Lambda=-4.44667134D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00059838 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08314 -0.00001 0.00000 0.00004 0.00004 2.08318 R2 2.63257 -0.00004 0.00000 -0.00006 -0.00006 2.63251 R3 2.81707 -0.00012 0.00000 -0.00050 -0.00050 2.81657 R4 4.08598 0.00001 0.00000 0.00040 0.00040 4.08638 R5 2.07989 0.00001 0.00000 0.00000 0.00000 2.07989 R6 2.64036 0.00003 0.00000 0.00002 0.00002 2.64038 R7 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R8 2.63242 -0.00001 0.00000 0.00007 0.00007 2.63250 R9 2.08320 0.00000 0.00000 -0.00003 -0.00003 2.08317 R10 2.81632 0.00011 0.00000 0.00045 0.00045 2.81677 R11 4.08727 -0.00002 0.00000 -0.00099 -0.00099 4.08628 R12 2.12111 0.00000 0.00000 -0.00002 -0.00002 2.12109 R13 2.12805 0.00000 0.00000 -0.00001 -0.00001 2.12805 R14 2.87805 -0.00002 0.00000 -0.00006 -0.00006 2.87799 R15 2.12106 0.00000 0.00000 0.00002 0.00002 2.12108 R16 2.12805 0.00000 0.00000 0.00001 0.00001 2.12806 R17 2.06532 0.00000 0.00000 0.00001 0.00001 2.06533 R18 2.66161 -0.00001 0.00000 0.00003 0.00003 2.66165 R19 2.81419 0.00000 0.00000 0.00005 0.00005 2.81424 R20 2.06538 -0.00001 0.00000 -0.00006 -0.00006 2.06532 R21 2.81429 0.00000 0.00000 -0.00007 -0.00007 2.81422 R22 2.30653 0.00000 0.00000 0.00001 0.00001 2.30654 R23 2.66260 -0.00001 0.00000 -0.00006 -0.00006 2.66254 R24 2.30654 0.00000 0.00000 0.00000 0.00000 2.30654 R25 2.66252 0.00000 0.00000 0.00003 0.00003 2.66255 A1 2.09412 -0.00002 0.00000 -0.00026 -0.00026 2.09386 A2 2.02936 -0.00003 0.00000 -0.00024 -0.00024 2.02912 A3 1.71093 0.00000 0.00000 0.00004 0.00004 1.71097 A4 2.09245 0.00005 0.00000 0.00062 0.00062 2.09306 A5 1.68859 0.00000 0.00000 0.00004 0.00004 1.68863 A6 1.65559 0.00000 0.00000 -0.00035 -0.00035 1.65524 A7 2.10714 0.00000 0.00000 0.00005 0.00005 2.10719 A8 2.06332 0.00000 0.00000 -0.00007 -0.00007 2.06325 A9 2.10011 0.00000 0.00000 0.00002 0.00002 2.10013 A10 2.10001 0.00002 0.00000 0.00014 0.00014 2.10015 A11 2.06338 -0.00002 0.00000 -0.00013 -0.00013 2.06326 A12 2.10721 0.00000 0.00000 -0.00007 -0.00007 2.10714 A13 2.09364 0.00001 0.00000 0.00032 0.00032 2.09396 A14 2.09332 -0.00002 0.00000 -0.00024 -0.00024 2.09308 A15 1.68847 0.00001 0.00000 0.00008 0.00008 1.68855 A16 2.02921 0.00001 0.00000 -0.00018 -0.00018 2.02903 A17 1.71120 0.00000 0.00000 -0.00013 -0.00013 1.71107 A18 1.65485 -0.00002 0.00000 0.00029 0.00029 1.65514 A19 1.92137 0.00000 0.00000 -0.00014 -0.00014 1.92123 A20 1.87556 0.00001 0.00000 -0.00005 -0.00005 1.87551 A21 1.98196 -0.00001 0.00000 0.00006 0.00006 1.98202 A22 1.85762 0.00000 0.00000 0.00009 0.00009 1.85771 A23 1.91878 0.00001 0.00000 0.00012 0.00012 1.91890 A24 1.90384 -0.00001 0.00000 -0.00008 -0.00008 1.90377 A25 1.98215 0.00001 0.00000 -0.00020 -0.00020 1.98195 A26 1.92125 0.00000 0.00000 0.00010 0.00010 1.92136 A27 1.87528 0.00000 0.00000 0.00018 0.00018 1.87546 A28 1.91889 0.00000 0.00000 0.00002 0.00002 1.91891 A29 1.90374 0.00000 0.00000 0.00003 0.00003 1.90377 A30 1.85782 0.00000 0.00000 -0.00012 -0.00012 1.85770 A31 1.54657 0.00000 0.00000 0.00011 0.00011 1.54669 A32 1.87721 0.00000 0.00000 0.00034 0.00034 1.87755 A33 1.74622 -0.00001 0.00000 -0.00042 -0.00042 1.74580 A34 2.20169 0.00000 0.00000 0.00004 0.00004 2.20173 A35 2.10332 0.00000 0.00000 -0.00007 -0.00007 2.10325 A36 1.86749 0.00001 0.00000 -0.00002 -0.00002 1.86747 A37 1.87799 -0.00001 0.00000 -0.00041 -0.00041 1.87758 A38 1.54684 -0.00001 0.00000 0.00001 0.00001 1.54685 A39 1.74526 0.00001 0.00000 0.00020 0.00020 1.74546 A40 2.20162 0.00000 0.00000 0.00006 0.00006 2.20168 A41 1.86749 -0.00001 0.00000 -0.00001 -0.00001 1.86748 A42 2.10330 0.00000 0.00000 0.00006 0.00006 2.10335 A43 2.35206 0.00000 0.00000 -0.00003 -0.00003 2.35203 A44 1.90272 0.00000 0.00000 0.00001 0.00001 1.90272 A45 2.02837 0.00000 0.00000 0.00002 0.00002 2.02839 A46 2.35202 0.00000 0.00000 0.00001 0.00001 2.35203 A47 1.90270 0.00000 0.00000 0.00003 0.00003 1.90273 A48 2.02843 0.00000 0.00000 -0.00004 -0.00004 2.02839 A49 1.88434 0.00000 0.00000 -0.00001 -0.00001 1.88433 D1 0.01859 0.00000 0.00000 0.00004 0.00004 0.01862 D2 -2.95354 0.00000 0.00000 0.00007 0.00007 -2.95347 D3 -2.72309 0.00001 0.00000 -0.00022 -0.00022 -2.72330 D4 0.58797 0.00001 0.00000 -0.00018 -0.00018 0.58779 D5 1.82214 -0.00001 0.00000 0.00004 0.00004 1.82218 D6 -1.14999 -0.00001 0.00000 0.00008 0.00008 -1.14991 D7 2.96338 0.00001 0.00000 0.00098 0.00098 2.96435 D8 0.80338 0.00000 0.00000 0.00102 0.00102 0.80440 D9 -1.21283 0.00000 0.00000 0.00101 0.00101 -1.21182 D10 -0.56379 0.00000 0.00000 0.00121 0.00121 -0.56258 D11 -2.72379 0.00000 0.00000 0.00125 0.00125 -2.72254 D12 1.54319 0.00000 0.00000 0.00124 0.00124 1.54443 D13 1.19297 0.00001 0.00000 0.00116 0.00116 1.19413 D14 -0.96703 0.00001 0.00000 0.00120 0.00120 -0.96583 D15 -2.98324 0.00001 0.00000 0.00119 0.00119 -2.98204 D16 3.12695 0.00000 0.00000 -0.00009 -0.00009 3.12686 D17 -0.92767 0.00000 0.00000 -0.00010 -0.00010 -0.92777 D18 1.17999 0.00001 0.00000 -0.00003 -0.00003 1.17996 D19 1.00352 0.00002 0.00000 0.00017 0.00017 1.00369 D20 -3.05109 0.00002 0.00000 0.00015 0.00015 -3.05094 D21 -0.94344 0.00002 0.00000 0.00023 0.00023 -0.94321 D22 -1.10671 -0.00003 0.00000 -0.00040 -0.00040 -1.10712 D23 1.12185 -0.00003 0.00000 -0.00042 -0.00042 1.12143 D24 -3.05368 -0.00003 0.00000 -0.00034 -0.00034 -3.05402 D25 2.97338 0.00000 0.00000 -0.00052 -0.00052 2.97286 D26 0.00028 0.00001 0.00000 -0.00013 -0.00013 0.00016 D27 0.00054 0.00000 0.00000 -0.00049 -0.00049 0.00006 D28 -2.97256 0.00001 0.00000 -0.00009 -0.00009 -2.97265 D29 2.95337 0.00001 0.00000 0.00015 0.00015 2.95352 D30 -0.58751 0.00002 0.00000 -0.00017 -0.00017 -0.58768 D31 1.14970 0.00000 0.00000 0.00017 0.00017 1.14987 D32 -0.01900 0.00001 0.00000 0.00052 0.00052 -0.01848 D33 2.72330 0.00002 0.00000 0.00020 0.00020 2.72350 D34 -1.82268 0.00000 0.00000 0.00054 0.00054 -1.82214 D35 2.72033 0.00000 0.00000 0.00132 0.00132 2.72166 D36 -1.54666 0.00000 0.00000 0.00132 0.00132 -1.54534 D37 0.56052 0.00000 0.00000 0.00123 0.00123 0.56175 D38 -0.80630 0.00001 0.00000 0.00113 0.00113 -0.80518 D39 1.20989 0.00001 0.00000 0.00112 0.00112 1.21101 D40 -2.96612 0.00001 0.00000 0.00103 0.00103 -2.96509 D41 0.96399 0.00000 0.00000 0.00110 0.00110 0.96509 D42 2.98018 0.00000 0.00000 0.00110 0.00110 2.98128 D43 -1.19582 0.00000 0.00000 0.00101 0.00101 -1.19482 D44 3.05044 0.00000 0.00000 -0.00019 -0.00019 3.05025 D45 -1.00438 0.00000 0.00000 -0.00003 -0.00003 -1.00440 D46 0.94274 0.00001 0.00000 -0.00011 -0.00011 0.94263 D47 0.92748 -0.00001 0.00000 -0.00051 -0.00051 0.92697 D48 -3.12733 -0.00001 0.00000 -0.00035 -0.00035 -3.12768 D49 -1.18022 -0.00001 0.00000 -0.00043 -0.00043 -1.18065 D50 -1.12178 -0.00002 0.00000 -0.00037 -0.00037 -1.12214 D51 1.10660 -0.00002 0.00000 -0.00021 -0.00021 1.10639 D52 3.05371 -0.00001 0.00000 -0.00029 -0.00029 3.05342 D53 0.00224 -0.00001 0.00000 -0.00169 -0.00169 0.00055 D54 2.16352 -0.00001 0.00000 -0.00168 -0.00168 2.16184 D55 -2.08864 -0.00001 0.00000 -0.00180 -0.00180 -2.09044 D56 -2.15898 -0.00001 0.00000 -0.00164 -0.00164 -2.16062 D57 0.00230 0.00000 0.00000 -0.00163 -0.00163 0.00067 D58 2.03332 0.00000 0.00000 -0.00175 -0.00175 2.03157 D59 2.09343 0.00000 0.00000 -0.00177 -0.00177 2.09166 D60 -2.02847 0.00000 0.00000 -0.00176 -0.00176 -2.03024 D61 0.00255 0.00000 0.00000 -0.00188 -0.00188 0.00067 D62 0.00050 -0.00001 0.00000 -0.00009 -0.00009 0.00041 D63 -1.77225 0.00000 0.00000 0.00020 0.00020 -1.77205 D64 1.86282 0.00000 0.00000 -0.00004 -0.00004 1.86278 D65 1.77230 -0.00001 0.00000 0.00036 0.00036 1.77266 D66 -0.00045 0.00000 0.00000 0.00065 0.00065 0.00020 D67 -2.64857 0.00000 0.00000 0.00041 0.00041 -2.64816 D68 -1.86258 0.00000 0.00000 0.00025 0.00025 -1.86233 D69 2.64786 0.00001 0.00000 0.00054 0.00054 2.64840 D70 -0.00026 0.00001 0.00000 0.00030 0.00030 0.00004 D71 1.20343 -0.00001 0.00000 -0.00088 -0.00088 1.20255 D72 -1.94875 0.00000 0.00000 -0.00045 -0.00045 -1.94920 D73 -0.44334 0.00000 0.00000 -0.00074 -0.00074 -0.44408 D74 2.68767 0.00000 0.00000 -0.00032 -0.00032 2.68735 D75 -3.12507 -0.00001 0.00000 -0.00068 -0.00068 -3.12575 D76 0.00594 -0.00001 0.00000 -0.00026 -0.00026 0.00568 D77 -1.20182 -0.00001 0.00000 -0.00094 -0.00094 -1.20275 D78 1.94965 -0.00001 0.00000 -0.00062 -0.00062 1.94903 D79 3.12622 0.00000 0.00000 -0.00056 -0.00056 3.12566 D80 -0.00550 0.00000 0.00000 -0.00025 -0.00025 -0.00574 D81 0.44468 -0.00001 0.00000 -0.00079 -0.00079 0.44389 D82 -2.68703 -0.00001 0.00000 -0.00048 -0.00048 -2.68751 D83 -0.00938 0.00000 0.00000 0.00010 0.00010 -0.00928 D84 3.12384 0.00001 0.00000 0.00043 0.00043 3.12427 D85 0.00922 0.00000 0.00000 0.00009 0.00009 0.00930 D86 -3.12456 0.00000 0.00000 0.00033 0.00033 -3.12422 Item Value Threshold Converged? Maximum Force 0.000124 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.002770 0.001800 NO RMS Displacement 0.000598 0.001200 YES Predicted change in Energy=-2.184053D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.204908 1.400110 -0.260210 2 1 0 1.072390 2.491108 -0.174285 3 6 0 0.800683 0.739046 -1.417892 4 1 0 0.363923 1.296418 -2.260485 5 6 0 0.770437 -0.657789 -1.404609 6 1 0 0.309668 -1.211675 -2.236651 7 6 0 1.145960 -1.313607 -0.234356 8 1 0 0.966448 -2.396016 -0.127719 9 6 0 2.207315 -0.732349 0.635965 10 1 0 2.087787 -1.102458 1.688860 11 1 0 3.197093 -1.125754 0.270313 12 6 0 2.240637 0.790180 0.621117 13 1 0 2.138566 1.185607 1.666614 14 1 0 3.246282 1.132711 0.247621 15 6 0 -0.495117 -0.613202 0.987169 16 1 0 -0.136083 -1.258499 1.792884 17 6 0 -0.464281 0.794883 0.974119 18 1 0 -0.076850 1.438608 1.767839 19 6 0 -1.646075 -1.031342 0.139664 20 6 0 -1.596200 1.247236 0.118596 21 8 0 -2.133633 -2.103880 -0.179299 22 8 0 -2.036528 2.333999 -0.220294 23 8 0 -2.280605 0.117743 -0.372325 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102370 0.000000 3 C 1.393065 2.165664 0.000000 4 H 2.172350 2.506280 1.100630 0.000000 5 C 2.394445 3.394175 1.397226 2.171797 0.000000 6 H 3.395466 4.306471 2.171814 2.508793 1.100632 7 C 2.714481 3.805900 2.394444 3.395440 1.393057 8 H 3.805916 4.888494 3.394208 4.306484 2.165711 9 C 2.520978 3.512155 2.891703 3.987908 2.496822 10 H 3.292598 4.173255 3.834017 4.931901 3.391563 11 H 3.260406 4.218260 3.474234 4.505409 2.985468 12 C 1.490465 2.211474 2.496725 3.475912 2.891655 13 H 2.151833 2.495992 3.391685 4.310887 3.834359 14 H 2.120520 2.597894 2.984939 3.824316 3.473552 15 C 2.915384 3.666441 3.048277 3.864176 2.706329 16 H 3.616857 4.403375 3.895742 4.817407 3.377365 17 C 2.162420 2.560736 2.706468 3.376407 3.048464 18 H 2.399452 2.490051 3.377622 4.054860 3.895793 19 C 3.768284 4.460524 3.398071 3.901189 2.892033 20 C 2.830736 2.958778 2.892075 3.082941 3.398565 21 O 4.840490 5.602903 4.269257 4.704375 3.467879 22 O 3.373521 3.113225 3.468123 3.316793 4.269947 23 O 3.715620 4.112743 3.312637 3.456581 3.312992 6 7 8 9 10 6 H 0.000000 7 C 2.172317 0.000000 8 H 2.506317 1.102364 0.000000 9 C 3.476023 1.490568 2.211504 0.000000 10 H 4.310833 2.151833 2.496128 1.122433 0.000000 11 H 3.824850 2.120644 2.597648 1.126113 1.800938 12 C 3.987844 2.521125 3.512287 1.522966 2.178421 13 H 4.932272 3.293179 4.173909 2.178422 2.288736 14 H 4.504604 3.260081 4.217871 2.169957 2.900907 15 C 3.376220 2.162365 2.560776 2.727760 2.720871 16 H 4.054385 2.399244 2.489625 2.665860 2.231764 17 C 3.864494 2.915308 3.666452 3.095838 3.259419 18 H 4.817606 3.616453 4.402948 3.348373 3.338998 19 C 3.082908 2.831082 2.959579 3.896707 4.043117 20 C 3.902020 3.768545 4.461067 4.318929 4.643119 21 O 3.316390 3.373913 3.114243 4.624887 4.723691 22 O 4.705542 4.840811 5.603524 5.305268 5.697726 23 O 3.457250 3.716066 4.113657 4.677684 4.981990 11 12 13 14 15 11 H 0.000000 12 C 2.169948 0.000000 13 H 2.900435 1.122429 0.000000 14 H 2.259114 1.126121 1.800937 0.000000 15 C 3.795920 3.096421 3.260928 4.194426 0.000000 16 H 3.666866 3.349466 3.341202 4.421099 1.092928 17 C 4.194026 2.727859 2.721586 3.796078 1.408483 18 H 4.420095 2.665741 2.232113 3.667130 2.234797 19 C 4.845850 4.319291 4.644347 5.350695 1.489232 20 C 5.350678 3.896504 4.043345 4.845554 2.329814 21 O 5.438339 5.305703 5.699106 6.292954 2.503498 22 O 6.292962 4.624444 4.723414 5.437841 3.538348 23 O 5.653711 4.677683 4.982638 5.653404 2.360184 16 17 18 19 20 16 H 0.000000 17 C 2.234831 0.000000 18 H 2.697873 1.092920 0.000000 19 C 2.250514 2.329818 3.348742 0.000000 20 C 3.348715 1.489222 2.250566 2.279221 0.000000 21 O 2.931617 3.538352 4.535517 1.220568 3.406986 22 O 4.535484 2.503489 2.931677 3.406985 1.220569 23 O 3.343822 2.360182 3.343877 1.408956 1.408960 21 22 23 21 O 0.000000 22 O 4.439130 0.000000 23 O 2.234831 2.234833 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 1.303299 -1.357106 0.297309 2 1 0 1.152941 -2.444112 0.192293 3 6 0 0.845835 -0.698135 1.436219 4 1 0 0.348567 -1.253632 2.245870 5 6 0 0.846069 0.699091 1.435888 6 1 0 0.349041 1.255161 2.245294 7 6 0 1.303570 1.357375 0.296606 8 1 0 1.153647 2.444381 0.191034 9 6 0 2.401680 0.761200 -0.516121 10 1 0 2.352137 1.143561 -1.570257 11 1 0 3.376376 1.129531 -0.089002 12 6 0 2.401756 -0.761766 -0.515370 13 1 0 2.352957 -1.145175 -1.569155 14 1 0 3.376210 -1.129583 -0.087236 15 6 0 -0.277350 0.704254 -1.026249 16 1 0 0.142041 1.349004 -1.802715 17 6 0 -0.277221 -0.704229 -1.026235 18 1 0 0.142453 -1.348869 -1.802628 19 6 0 -1.467008 1.139521 -0.243263 20 6 0 -1.466820 -1.139700 -0.243290 21 8 0 -1.949605 2.219433 0.057863 22 8 0 -1.949270 -2.219697 0.057771 23 8 0 -2.154779 -0.000150 0.218558 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578029 0.8581373 0.6509803 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 468.6258053499 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: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\extended\opt ts endo am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000163 0.000034 0.000160 Ang= 0.03 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) = -0.515047873758E-01 A.U. after 11 cycles NFock= 10 Conv=0.57D-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 -0.000044036 0.000030838 -0.000029822 2 1 0.000005107 0.000001791 -0.000000884 3 6 0.000014122 0.000015102 0.000006072 4 1 -0.000001271 0.000002030 0.000001641 5 6 0.000004079 -0.000021723 0.000008154 6 1 -0.000000285 0.000001118 -0.000000765 7 6 0.000015765 0.000016069 0.000015555 8 1 0.000002340 -0.000000378 -0.000004662 9 6 -0.000012800 -0.000017374 -0.000010182 10 1 0.000003665 0.000001058 0.000000025 11 1 -0.000002641 -0.000001262 -0.000002931 12 6 0.000023743 -0.000024364 0.000015507 13 1 -0.000001592 -0.000000542 0.000000826 14 1 0.000001432 0.000000356 0.000001341 15 6 -0.000003098 -0.000007037 0.000004677 16 1 0.000001385 0.000000594 0.000003252 17 6 -0.000000815 -0.000004392 -0.000007605 18 1 0.000002653 0.000005158 -0.000000532 19 6 -0.000000768 -0.000004306 -0.000002269 20 6 -0.000004375 0.000006951 0.000004305 21 8 0.000000065 -0.000001077 -0.000000128 22 8 0.000001367 0.000001191 -0.000002266 23 8 -0.000004042 0.000000201 0.000000692 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044036 RMS 0.000010743 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000037183 RMS 0.000004651 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 8 9 11 12 13 14 15 19 20 21 22 23 24 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 --- -0.08529 -0.00020 0.00423 0.00774 0.00878 Eigenvalues --- 0.00914 0.01229 0.01608 0.01713 0.02092 Eigenvalues --- 0.02537 0.03008 0.03079 0.03289 0.03534 Eigenvalues --- 0.03599 0.03645 0.03776 0.03916 0.03966 Eigenvalues --- 0.04085 0.04245 0.04431 0.04794 0.05775 Eigenvalues --- 0.05980 0.06660 0.06822 0.07112 0.07495 Eigenvalues --- 0.08568 0.09485 0.09645 0.09804 0.10575 Eigenvalues --- 0.13556 0.15181 0.16966 0.17416 0.24245 Eigenvalues --- 0.27581 0.30003 0.30197 0.31713 0.32294 Eigenvalues --- 0.32362 0.32456 0.33628 0.33664 0.34791 Eigenvalues --- 0.35760 0.36256 0.36608 0.37126 0.38814 Eigenvalues --- 0.41379 0.41834 0.48446 0.60523 0.61818 Eigenvalues --- 0.75871 1.18746 1.19597 Eigenvectors required to have negative eigenvalues: R11 R4 R6 D33 D69 1 0.57805 0.54689 0.17339 0.12786 0.12728 D3 D82 D63 D30 D4 1 -0.12658 -0.12332 0.12243 0.12088 -0.11595 RFO step: Lambda0=3.354169234D-10 Lambda=-1.98599987D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06619380 RMS(Int)= 0.00247181 Iteration 2 RMS(Cart)= 0.00315169 RMS(Int)= 0.00057793 Iteration 3 RMS(Cart)= 0.00000537 RMS(Int)= 0.00057792 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00057792 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08318 0.00000 0.00000 -0.00094 -0.00094 2.08224 R2 2.63251 -0.00001 0.00000 -0.00259 -0.00242 2.63009 R3 2.81657 0.00004 0.00000 0.02026 0.02028 2.83686 R4 4.08638 0.00000 0.00000 0.00940 0.00932 4.09570 R5 2.07989 0.00000 0.00000 0.00030 0.00030 2.08019 R6 2.64038 0.00002 0.00000 -0.00053 -0.00022 2.64016 R7 2.07989 0.00000 0.00000 -0.00046 -0.00046 2.07944 R8 2.63250 0.00000 0.00000 0.00122 0.00136 2.63385 R9 2.08317 0.00000 0.00000 0.00115 0.00115 2.08431 R10 2.81677 -0.00002 0.00000 -0.01373 -0.01370 2.80306 R11 4.08628 0.00001 0.00000 0.00228 0.00213 4.08841 R12 2.12109 0.00000 0.00000 -0.00155 -0.00155 2.11955 R13 2.12805 0.00000 0.00000 0.00177 0.00177 2.12981 R14 2.87799 0.00000 0.00000 -0.00018 -0.00013 2.87786 R15 2.12108 0.00000 0.00000 0.00120 0.00120 2.12229 R16 2.12806 0.00000 0.00000 -0.00192 -0.00192 2.12614 R17 2.06533 0.00000 0.00000 -0.00035 -0.00035 2.06498 R18 2.66165 0.00001 0.00000 -0.00150 -0.00220 2.65945 R19 2.81424 0.00000 0.00000 0.00017 0.00008 2.81432 R20 2.06532 0.00000 0.00000 0.00141 0.00141 2.06673 R21 2.81422 0.00000 0.00000 0.00153 0.00143 2.81565 R22 2.30654 0.00000 0.00000 0.00025 0.00025 2.30679 R23 2.66254 0.00000 0.00000 0.00034 0.00061 2.66315 R24 2.30654 0.00000 0.00000 -0.00019 -0.00019 2.30635 R25 2.66255 0.00000 0.00000 0.00042 0.00067 2.66322 A1 2.09386 0.00000 0.00000 0.00806 0.00826 2.10212 A2 2.02912 0.00001 0.00000 -0.00823 -0.00738 2.02174 A3 1.71097 0.00000 0.00000 0.01428 0.01443 1.72540 A4 2.09306 -0.00001 0.00000 0.00715 0.00596 2.09902 A5 1.68863 0.00000 0.00000 -0.00948 -0.00919 1.67944 A6 1.65524 0.00000 0.00000 -0.02296 -0.02353 1.63171 A7 2.10719 0.00000 0.00000 -0.00516 -0.00481 2.10238 A8 2.06325 0.00000 0.00000 0.00436 0.00365 2.06689 A9 2.10013 0.00000 0.00000 0.00024 0.00059 2.10072 A10 2.10015 0.00000 0.00000 -0.00313 -0.00278 2.09737 A11 2.06326 0.00000 0.00000 -0.00078 -0.00153 2.06173 A12 2.10714 0.00000 0.00000 0.00533 0.00568 2.11282 A13 2.09396 0.00000 0.00000 -0.00341 -0.00325 2.09070 A14 2.09308 0.00000 0.00000 -0.00966 -0.01065 2.08243 A15 1.68855 0.00000 0.00000 0.00558 0.00586 1.69441 A16 2.02903 0.00000 0.00000 0.00738 0.00816 2.03720 A17 1.71107 0.00000 0.00000 -0.01096 -0.01080 1.70027 A18 1.65514 0.00000 0.00000 0.02013 0.01955 1.67469 A19 1.92123 0.00000 0.00000 0.01326 0.01436 1.93559 A20 1.87551 0.00000 0.00000 -0.01115 -0.01023 1.86529 A21 1.98202 0.00000 0.00000 -0.00461 -0.00797 1.97405 A22 1.85771 0.00000 0.00000 0.00180 0.00134 1.85905 A23 1.91890 0.00000 0.00000 0.00072 0.00181 1.92072 A24 1.90377 0.00000 0.00000 -0.00003 0.00076 1.90452 A25 1.98195 0.00000 0.00000 0.00646 0.00310 1.98504 A26 1.92136 0.00000 0.00000 -0.01270 -0.01166 1.90970 A27 1.87546 0.00000 0.00000 0.00672 0.00769 1.88315 A28 1.91891 0.00000 0.00000 -0.00188 -0.00089 1.91802 A29 1.90377 0.00000 0.00000 0.00200 0.00292 1.90669 A30 1.85770 0.00000 0.00000 -0.00067 -0.00115 1.85655 A31 1.54669 0.00000 0.00000 0.01417 0.01460 1.56129 A32 1.87755 0.00000 0.00000 0.00951 0.00828 1.88583 A33 1.74580 0.00000 0.00000 -0.03557 -0.03490 1.71090 A34 2.20173 0.00000 0.00000 -0.00173 -0.00206 2.19967 A35 2.10325 0.00000 0.00000 0.00544 0.00557 2.10881 A36 1.86747 0.00000 0.00000 0.00046 0.00068 1.86816 A37 1.87758 0.00000 0.00000 -0.00819 -0.00943 1.86815 A38 1.54685 0.00000 0.00000 -0.01324 -0.01275 1.53410 A39 1.74546 0.00000 0.00000 0.03236 0.03300 1.77846 A40 2.20168 0.00000 0.00000 0.00342 0.00310 2.20478 A41 1.86748 0.00000 0.00000 -0.00002 0.00023 1.86771 A42 2.10335 0.00000 0.00000 -0.00736 -0.00725 2.09610 A43 2.35203 0.00000 0.00000 -0.00098 -0.00084 2.35119 A44 1.90272 0.00000 0.00000 0.00009 -0.00019 1.90253 A45 2.02839 0.00000 0.00000 0.00087 0.00101 2.02941 A46 2.35203 0.00000 0.00000 0.00012 0.00026 2.35229 A47 1.90273 0.00000 0.00000 -0.00022 -0.00052 1.90221 A48 2.02839 0.00000 0.00000 0.00008 0.00023 2.02862 A49 1.88433 0.00000 0.00000 -0.00028 -0.00020 1.88413 D1 0.01862 0.00000 0.00000 -0.00928 -0.00927 0.00935 D2 -2.95347 0.00000 0.00000 -0.00559 -0.00558 -2.95905 D3 -2.72330 0.00000 0.00000 -0.02731 -0.02773 -2.75103 D4 0.58779 0.00000 0.00000 -0.02361 -0.02404 0.56375 D5 1.82218 0.00000 0.00000 0.00381 0.00422 1.82640 D6 -1.14991 0.00000 0.00000 0.00751 0.00791 -1.14200 D7 2.96435 0.00000 0.00000 0.09702 0.09697 3.06132 D8 0.80440 0.00000 0.00000 0.10453 0.10480 0.90919 D9 -1.21182 0.00000 0.00000 0.10823 0.10804 -1.10379 D10 -0.56258 0.00000 0.00000 0.11787 0.11793 -0.44465 D11 -2.72254 0.00000 0.00000 0.12537 0.12576 -2.59678 D12 1.54443 0.00000 0.00000 0.12908 0.12899 1.67342 D13 1.19413 0.00000 0.00000 0.09435 0.09408 1.28821 D14 -0.96583 0.00000 0.00000 0.10186 0.10191 -0.86392 D15 -2.98204 0.00000 0.00000 0.10556 0.10515 -2.87690 D16 3.12686 0.00000 0.00000 0.07053 0.07083 -3.08549 D17 -0.92777 0.00000 0.00000 0.06739 0.06752 -0.86026 D18 1.17996 0.00000 0.00000 0.05986 0.06007 1.24003 D19 1.00369 0.00000 0.00000 0.06122 0.06126 1.06495 D20 -3.05094 0.00000 0.00000 0.05808 0.05795 -2.99300 D21 -0.94321 -0.00001 0.00000 0.05055 0.05051 -0.89271 D22 -1.10712 0.00001 0.00000 0.05986 0.06075 -1.04637 D23 1.12143 0.00001 0.00000 0.05671 0.05744 1.17887 D24 -3.05402 0.00001 0.00000 0.04919 0.05000 -3.00402 D25 2.97286 0.00000 0.00000 -0.02089 -0.02091 2.95196 D26 0.00016 0.00000 0.00000 -0.03080 -0.03075 -0.03059 D27 0.00006 0.00000 0.00000 -0.01666 -0.01667 -0.01662 D28 -2.97265 0.00000 0.00000 -0.02657 -0.02652 -2.99917 D29 2.95352 0.00000 0.00000 -0.00324 -0.00329 2.95023 D30 -0.58768 0.00000 0.00000 -0.01776 -0.01733 -0.60501 D31 1.14987 0.00000 0.00000 0.00714 0.00669 1.15656 D32 -0.01848 0.00000 0.00000 -0.01234 -0.01236 -0.03085 D33 2.72350 0.00000 0.00000 -0.02687 -0.02641 2.69710 D34 -1.82214 0.00000 0.00000 -0.00196 -0.00238 -1.82452 D35 2.72166 0.00000 0.00000 0.11940 0.11892 2.84057 D36 -1.54534 0.00000 0.00000 0.12228 0.12225 -1.42309 D37 0.56175 0.00000 0.00000 0.11162 0.11135 0.67310 D38 -0.80518 0.00000 0.00000 0.10317 0.10292 -0.70226 D39 1.21101 0.00000 0.00000 0.10606 0.10626 1.31726 D40 -2.96509 0.00000 0.00000 0.09540 0.09536 -2.86973 D41 0.96509 0.00000 0.00000 0.10263 0.10259 1.06768 D42 2.98128 0.00000 0.00000 0.10551 0.10592 3.08720 D43 -1.19482 0.00000 0.00000 0.09486 0.09502 -1.09979 D44 3.05025 0.00000 0.00000 0.05825 0.05835 3.10860 D45 -1.00440 0.00000 0.00000 0.06384 0.06378 -0.94062 D46 0.94263 0.00000 0.00000 0.05274 0.05278 0.99541 D47 0.92697 0.00000 0.00000 0.06292 0.06278 0.98976 D48 -3.12768 0.00000 0.00000 0.06852 0.06821 -3.05947 D49 -1.18065 0.00000 0.00000 0.05742 0.05721 -1.12343 D50 -1.12214 0.00000 0.00000 0.05313 0.05237 -1.06977 D51 1.10639 0.00000 0.00000 0.05872 0.05780 1.16419 D52 3.05342 0.00000 0.00000 0.04762 0.04680 3.10023 D53 0.00055 0.00000 0.00000 -0.15031 -0.15020 -0.14965 D54 2.16184 0.00000 0.00000 -0.16370 -0.16391 1.99793 D55 -2.09044 0.00000 0.00000 -0.16442 -0.16411 -2.25455 D56 -2.16062 0.00000 0.00000 -0.16490 -0.16461 -2.32523 D57 0.00067 0.00000 0.00000 -0.17829 -0.17831 -0.17765 D58 2.03157 0.00000 0.00000 -0.17901 -0.17852 1.85305 D59 2.09166 0.00000 0.00000 -0.16746 -0.16769 1.92397 D60 -2.03024 0.00000 0.00000 -0.18085 -0.18140 -2.21163 D61 0.00067 0.00000 0.00000 -0.18157 -0.18160 -0.18093 D62 0.00041 0.00000 0.00000 -0.07376 -0.07372 -0.07331 D63 -1.77205 0.00000 0.00000 -0.05119 -0.05069 -1.82273 D64 1.86278 0.00000 0.00000 -0.04067 -0.04034 1.82243 D65 1.77266 0.00000 0.00000 -0.04808 -0.04856 1.72410 D66 0.00020 0.00000 0.00000 -0.02551 -0.02552 -0.02532 D67 -2.64816 0.00000 0.00000 -0.01499 -0.01518 -2.66334 D68 -1.86233 0.00000 0.00000 -0.03777 -0.03806 -1.90039 D69 2.64840 0.00000 0.00000 -0.01520 -0.01502 2.63338 D70 0.00004 0.00000 0.00000 -0.00468 -0.00468 -0.00464 D71 1.20255 0.00000 0.00000 0.00857 0.00916 1.21171 D72 -1.94920 0.00000 0.00000 0.00659 0.00728 -1.94192 D73 -0.44408 0.00000 0.00000 0.01212 0.01196 -0.43212 D74 2.68735 0.00000 0.00000 0.01013 0.01008 2.69743 D75 -3.12575 0.00000 0.00000 0.00483 0.00462 -3.12113 D76 0.00568 0.00000 0.00000 0.00285 0.00273 0.00841 D77 -1.20275 0.00000 0.00000 0.00676 0.00617 -1.19659 D78 1.94903 0.00000 0.00000 0.00910 0.00840 1.95743 D79 3.12566 0.00000 0.00000 0.00273 0.00295 3.12861 D80 -0.00574 0.00000 0.00000 0.00507 0.00518 -0.00056 D81 0.44389 0.00000 0.00000 0.00903 0.00918 0.45308 D82 -2.68751 0.00000 0.00000 0.01137 0.01142 -2.67609 D83 -0.00928 0.00000 0.00000 0.00034 0.00053 -0.00875 D84 3.12427 0.00000 0.00000 -0.00124 -0.00097 3.12330 D85 0.00930 0.00000 0.00000 -0.00327 -0.00346 0.00585 D86 -3.12422 0.00000 0.00000 -0.00142 -0.00169 -3.12592 Item Value Threshold Converged? Maximum Force 0.000037 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.309926 0.001800 NO RMS Displacement 0.066174 0.001200 NO Predicted change in Energy=-5.815795D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.231883 1.406580 -0.258954 2 1 0 1.140890 2.501401 -0.174021 3 6 0 0.824493 0.752924 -1.418189 4 1 0 0.415196 1.323440 -2.265965 5 6 0 0.748686 -0.642052 -1.403393 6 1 0 0.264565 -1.178421 -2.233329 7 6 0 1.121638 -1.308046 -0.237216 8 1 0 0.904591 -2.383848 -0.127286 9 6 0 2.226238 -0.762625 0.588982 10 1 0 2.208430 -1.201597 1.620975 11 1 0 3.189533 -1.102547 0.112798 12 6 0 2.218464 0.758183 0.668321 13 1 0 2.010429 1.084815 1.722508 14 1 0 3.242126 1.148165 0.411627 15 6 0 -0.480756 -0.570384 1.015334 16 1 0 -0.098496 -1.174182 1.842009 17 6 0 -0.476751 0.835215 0.945840 18 1 0 -0.112142 1.520888 1.715914 19 6 0 -1.625590 -1.044844 0.189393 20 6 0 -1.615845 1.231664 0.071013 21 8 0 -2.094641 -2.139040 -0.080488 22 8 0 -2.074571 2.295151 -0.313833 23 8 0 -2.281646 0.070236 -0.369404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101875 0.000000 3 C 1.391782 2.169155 0.000000 4 H 2.168405 2.508077 1.100789 0.000000 5 C 2.395853 3.398011 1.397112 2.172189 0.000000 6 H 3.393537 4.306947 2.169808 2.506604 1.100391 7 C 2.716951 3.810020 2.393865 3.396999 1.393776 8 H 3.806809 4.891184 3.392961 4.307834 2.164858 9 C 2.532428 3.523354 2.879326 3.972690 2.483396 10 H 3.360114 4.251335 3.869360 4.969889 3.404518 11 H 3.204108 4.155436 3.373442 4.386442 2.910090 12 C 1.501199 2.215743 2.509324 3.490175 2.900501 13 H 2.153105 2.521833 3.373511 4.302281 3.787522 14 H 2.134839 2.566988 3.057678 3.897660 3.566009 15 C 2.909523 3.671534 3.062164 3.893099 2.714204 16 H 3.583892 4.371540 3.898017 4.835022 3.396103 17 C 2.167353 2.578183 2.699748 3.368920 3.033630 18 H 2.391564 2.470497 3.360009 4.021496 3.892225 19 C 3.791523 4.512354 3.437906 3.975218 2.887282 20 C 2.872113 3.044974 2.898649 3.097582 3.357930 21 O 4.865083 5.657836 4.321371 4.802537 3.474991 22 O 3.424210 3.225101 3.464482 3.309679 4.217236 23 O 3.760705 4.202676 3.348747 3.527097 3.280152 6 7 8 9 10 6 H 0.000000 7 C 2.176200 0.000000 8 H 2.509602 1.102970 0.000000 9 C 3.462151 1.483316 2.210917 0.000000 10 H 4.316805 2.155301 2.480752 1.121615 0.000000 11 H 3.750401 2.107350 2.630652 1.127047 1.801935 12 C 3.998466 2.508451 3.497372 1.522897 2.179080 13 H 4.880464 3.218113 4.083655 2.178185 2.297214 14 H 4.612447 3.309145 4.269615 2.171314 2.837681 15 C 3.388071 2.163491 2.552140 2.747098 2.827888 16 H 4.091481 2.414503 2.519444 2.672796 2.317653 17 C 3.835544 2.923703 3.663614 3.160157 3.437238 18 H 4.798406 3.652370 4.436000 3.457229 3.578547 19 C 3.075730 2.792585 2.880109 3.882769 4.095571 20 C 3.828112 3.746859 4.411785 4.359712 4.790430 21 O 3.335171 3.325593 3.009570 4.583961 4.721249 22 O 4.606704 4.817121 5.550066 5.353693 5.857886 23 O 3.393604 3.674164 4.029051 4.683287 5.073455 11 12 13 14 15 11 H 0.000000 12 C 2.171151 0.000000 13 H 2.960744 1.123066 0.000000 14 H 2.271073 1.125106 1.799862 0.000000 15 C 3.816908 3.028414 3.073398 4.144602 0.000000 16 H 3.715701 3.237264 3.092719 4.312661 1.092743 17 C 4.229718 2.710559 2.617552 3.770062 1.407321 18 H 4.511480 2.666626 2.166913 3.618177 2.236092 19 C 4.816077 4.272824 4.484029 5.343532 1.489273 20 C 5.342466 3.909333 3.987338 4.870614 2.329709 21 O 5.388336 5.249523 5.522285 6.287208 2.503225 22 O 6.279901 4.664445 4.722163 5.487180 3.538110 23 O 5.616203 4.669168 4.881329 5.681901 2.360317 16 17 18 19 20 16 H 0.000000 17 C 2.232458 0.000000 18 H 2.698053 1.093665 0.000000 19 C 2.253859 2.329520 3.347203 0.000000 20 C 3.350652 1.489977 2.247326 2.279604 0.000000 21 O 2.934543 3.537953 4.533480 1.220701 3.407909 22 O 4.537488 2.504240 2.927539 3.407401 1.220467 23 O 3.347397 2.360658 3.340612 1.409279 1.409316 21 22 23 21 O 0.000000 22 O 4.440372 0.000000 23 O 2.235922 2.235221 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 1.325802 -1.385353 0.246927 2 1 0 1.213410 -2.472324 0.105548 3 6 0 0.867565 -0.774462 1.410495 4 1 0 0.395902 -1.371789 2.205775 5 6 0 0.826567 0.621274 1.457020 6 1 0 0.308083 1.132108 2.282298 7 6 0 1.282808 1.329428 0.346627 8 1 0 1.098656 2.414569 0.275213 9 6 0 2.420098 0.792695 -0.439959 10 1 0 2.473045 1.278542 -1.449498 11 1 0 3.361987 1.084538 0.105852 12 6 0 2.380114 -0.722161 -0.591046 13 1 0 2.225957 -0.994717 -1.669576 14 1 0 3.377347 -1.150825 -0.295009 15 6 0 -0.261342 0.692959 -1.028582 16 1 0 0.182915 1.323287 -1.802796 17 6 0 -0.295444 -0.713945 -1.025154 18 1 0 0.096662 -1.373386 -1.804572 19 6 0 -1.440490 1.159924 -0.247885 20 6 0 -1.492810 -1.119051 -0.236335 21 8 0 -1.897812 2.252911 0.045964 22 8 0 -1.998794 -2.186240 0.071279 23 8 0 -2.154790 0.038597 0.219523 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2573064 0.8581685 0.6510839 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 468.6138533170 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: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\extended\opt ts endo am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999932 -0.010679 -0.000248 0.004653 Ang= -1.34 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) = -0.509828210855E-01 A.U. after 15 cycles NFock= 14 Conv=0.54D-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 0.005406706 -0.004807233 0.004419044 2 1 -0.000339715 -0.000340958 -0.000135044 3 6 -0.000058744 0.001865296 0.000463626 4 1 -0.000064553 -0.000187656 -0.000196794 5 6 0.000503300 -0.000491957 0.000104297 6 1 -0.000227410 -0.000345446 0.000279853 7 6 -0.004072476 -0.003419568 -0.003873567 8 1 0.000228198 0.000064765 0.000043660 9 6 0.002844370 0.003314905 0.001750992 10 1 -0.000740657 0.000134631 0.000100121 11 1 0.000523890 0.000160967 0.000648287 12 6 -0.003445833 0.003823773 -0.003159573 13 1 0.000709911 -0.000057782 -0.000054983 14 1 -0.000318245 -0.000198826 -0.000626408 15 6 -0.000659104 0.000095559 -0.000504841 16 1 0.000472881 -0.000202076 -0.000485744 17 6 -0.000901363 0.001043331 0.001103859 18 1 -0.000189606 -0.000247948 -0.000144759 19 6 -0.000346527 0.000147733 0.000535971 20 6 0.000256549 -0.000391553 -0.000282787 21 8 0.000071766 0.000235271 -0.000127111 22 8 0.000009312 -0.000177651 0.000053987 23 8 0.000337349 -0.000017577 0.000087914 ------------------------------------------------------------------- Cartesian Forces: Max 0.005406706 RMS 0.001643407 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005855074 RMS 0.000692284 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 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 --- -0.08527 0.00103 0.00431 0.00776 0.00879 Eigenvalues --- 0.00916 0.01229 0.01609 0.01713 0.02094 Eigenvalues --- 0.02539 0.03009 0.03081 0.03288 0.03538 Eigenvalues --- 0.03597 0.03645 0.03777 0.03922 0.03960 Eigenvalues --- 0.04085 0.04247 0.04435 0.04800 0.05768 Eigenvalues --- 0.05985 0.06660 0.06823 0.07117 0.07496 Eigenvalues --- 0.08558 0.09490 0.09656 0.09800 0.10579 Eigenvalues --- 0.13554 0.15175 0.16968 0.17357 0.24247 Eigenvalues --- 0.27653 0.30003 0.30196 0.31711 0.32293 Eigenvalues --- 0.32361 0.32437 0.33628 0.33673 0.34768 Eigenvalues --- 0.35758 0.36257 0.36618 0.37129 0.38813 Eigenvalues --- 0.41378 0.41828 0.48423 0.60482 0.61819 Eigenvalues --- 0.75863 1.18746 1.19597 Eigenvectors required to have negative eigenvalues: R11 R4 R6 D69 D3 1 0.57843 0.54633 0.17347 0.12774 -0.12766 D33 D63 D82 D30 D4 1 0.12691 0.12421 -0.12198 0.12011 -0.11716 RFO step: Lambda0=1.318872846D-05 Lambda=-8.08605387D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03664291 RMS(Int)= 0.00082132 Iteration 2 RMS(Cart)= 0.00103095 RMS(Int)= 0.00018427 Iteration 3 RMS(Cart)= 0.00000059 RMS(Int)= 0.00018427 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08224 -0.00032 0.00000 0.00118 0.00118 2.08343 R2 2.63009 0.00016 0.00000 0.00272 0.00277 2.63286 R3 2.83686 -0.00586 0.00000 -0.02317 -0.02317 2.81369 R4 4.09570 0.00082 0.00000 -0.00829 -0.00831 4.08740 R5 2.08019 0.00008 0.00000 -0.00024 -0.00024 2.07995 R6 2.64016 0.00075 0.00000 -0.00022 -0.00012 2.64004 R7 2.07944 0.00006 0.00000 0.00034 0.00034 2.07978 R8 2.63385 -0.00123 0.00000 -0.00131 -0.00127 2.63259 R9 2.08431 -0.00010 0.00000 -0.00159 -0.00159 2.08272 R10 2.80306 0.00436 0.00000 0.01641 0.01643 2.81949 R11 4.08841 0.00007 0.00000 -0.00346 -0.00352 4.08489 R12 2.11955 0.00005 0.00000 0.00082 0.00082 2.12037 R13 2.12981 0.00013 0.00000 -0.00148 -0.00148 2.12833 R14 2.87786 -0.00033 0.00000 0.00024 0.00027 2.87812 R15 2.12229 -0.00020 0.00000 -0.00057 -0.00057 2.12172 R16 2.12614 -0.00022 0.00000 0.00154 0.00154 2.12768 R17 2.06498 -0.00009 0.00000 0.00023 0.00023 2.06521 R18 2.65945 0.00010 0.00000 0.00280 0.00259 2.66204 R19 2.81432 -0.00030 0.00000 -0.00081 -0.00084 2.81348 R20 2.06673 -0.00032 0.00000 -0.00128 -0.00128 2.06544 R21 2.81565 -0.00023 0.00000 -0.00071 -0.00074 2.81491 R22 2.30679 -0.00021 0.00000 -0.00022 -0.00022 2.30657 R23 2.66315 -0.00034 0.00000 -0.00064 -0.00056 2.66259 R24 2.30635 -0.00018 0.00000 0.00007 0.00007 2.30642 R25 2.66322 -0.00023 0.00000 -0.00085 -0.00078 2.66245 A1 2.10212 -0.00049 0.00000 -0.01167 -0.01162 2.09051 A2 2.02174 -0.00063 0.00000 0.00658 0.00689 2.02862 A3 1.72540 -0.00027 0.00000 -0.00977 -0.00983 1.71557 A4 2.09902 0.00108 0.00000 0.00049 0.00006 2.09908 A5 1.67944 -0.00039 0.00000 0.00326 0.00334 1.68278 A6 1.63171 0.00086 0.00000 0.01966 0.01946 1.65116 A7 2.10238 0.00013 0.00000 0.00405 0.00415 2.10652 A8 2.06689 0.00041 0.00000 -0.00119 -0.00139 2.06550 A9 2.10072 -0.00052 0.00000 -0.00220 -0.00211 2.09861 A10 2.09737 0.00082 0.00000 0.00353 0.00363 2.10100 A11 2.06173 -0.00069 0.00000 0.00043 0.00021 2.06193 A12 2.11282 -0.00015 0.00000 -0.00507 -0.00498 2.10784 A13 2.09070 0.00026 0.00000 0.00539 0.00545 2.09615 A14 2.08243 -0.00098 0.00000 0.00241 0.00205 2.08448 A15 1.69441 0.00048 0.00000 -0.00287 -0.00279 1.69162 A16 2.03720 0.00081 0.00000 -0.00449 -0.00421 2.03299 A17 1.70027 0.00006 0.00000 0.00777 0.00776 1.70803 A18 1.67469 -0.00076 0.00000 -0.01327 -0.01343 1.66126 A19 1.93559 -0.00008 0.00000 -0.01269 -0.01231 1.92327 A20 1.86529 0.00039 0.00000 0.00685 0.00713 1.87241 A21 1.97405 -0.00012 0.00000 0.00875 0.00765 1.98171 A22 1.85905 0.00002 0.00000 0.00055 0.00041 1.85946 A23 1.92072 0.00007 0.00000 -0.00168 -0.00129 1.91943 A24 1.90452 -0.00026 0.00000 -0.00184 -0.00164 1.90288 A25 1.98504 0.00036 0.00000 -0.00189 -0.00302 1.98203 A26 1.90970 0.00002 0.00000 0.01030 0.01063 1.92033 A27 1.88315 -0.00016 0.00000 -0.00432 -0.00399 1.87917 A28 1.91802 -0.00014 0.00000 -0.00153 -0.00114 1.91688 A29 1.90669 -0.00017 0.00000 -0.00241 -0.00217 1.90452 A30 1.85655 0.00008 0.00000 -0.00013 -0.00029 1.85626 A31 1.56129 -0.00001 0.00000 -0.01221 -0.01212 1.54917 A32 1.88583 0.00019 0.00000 -0.00128 -0.00159 1.88424 A33 1.71090 -0.00023 0.00000 0.01978 0.01993 1.73083 A34 2.19967 -0.00024 0.00000 0.00028 0.00015 2.19983 A35 2.10881 0.00003 0.00000 -0.00215 -0.00207 2.10674 A36 1.86816 0.00022 0.00000 0.00002 0.00007 1.86822 A37 1.86815 -0.00043 0.00000 0.00293 0.00266 1.87081 A38 1.53410 -0.00018 0.00000 0.01058 0.01069 1.54479 A39 1.77846 0.00055 0.00000 -0.01679 -0.01666 1.76180 A40 2.20478 0.00028 0.00000 -0.00150 -0.00165 2.20314 A41 1.86771 -0.00032 0.00000 -0.00117 -0.00108 1.86663 A42 2.09610 0.00011 0.00000 0.00342 0.00349 2.09959 A43 2.35119 0.00021 0.00000 0.00101 0.00104 2.35223 A44 1.90253 -0.00013 0.00000 0.00002 -0.00006 1.90247 A45 2.02941 -0.00008 0.00000 -0.00100 -0.00096 2.02845 A46 2.35229 -0.00001 0.00000 -0.00028 -0.00023 2.35206 A47 1.90221 0.00014 0.00000 0.00078 0.00068 1.90290 A48 2.02862 -0.00013 0.00000 -0.00049 -0.00044 2.02818 A49 1.88413 0.00009 0.00000 0.00032 0.00034 1.88447 D1 0.00935 0.00030 0.00000 0.00808 0.00812 0.01747 D2 -2.95905 0.00022 0.00000 0.00404 0.00408 -2.95498 D3 -2.75103 0.00058 0.00000 0.02061 0.02049 -2.73054 D4 0.56375 0.00051 0.00000 0.01657 0.01644 0.58019 D5 1.82640 -0.00039 0.00000 -0.00450 -0.00440 1.82200 D6 -1.14200 -0.00047 0.00000 -0.00855 -0.00845 -1.15045 D7 3.06132 0.00011 0.00000 -0.05377 -0.05368 3.00765 D8 0.90919 0.00002 0.00000 -0.05824 -0.05812 0.85108 D9 -1.10379 0.00001 0.00000 -0.06114 -0.06117 -1.16495 D10 -0.44465 -0.00016 0.00000 -0.06953 -0.06946 -0.51411 D11 -2.59678 -0.00024 0.00000 -0.07400 -0.07389 -2.67068 D12 1.67342 -0.00026 0.00000 -0.07689 -0.07694 1.59648 D13 1.28821 0.00008 0.00000 -0.05383 -0.05378 1.23443 D14 -0.86392 -0.00001 0.00000 -0.05830 -0.05822 -0.92213 D15 -2.87690 -0.00002 0.00000 -0.06119 -0.06127 -2.93816 D16 -3.08549 -0.00035 0.00000 -0.04226 -0.04211 -3.12760 D17 -0.86026 -0.00019 0.00000 -0.03951 -0.03944 -0.89970 D18 1.24003 -0.00007 0.00000 -0.03501 -0.03494 1.20510 D19 1.06495 0.00032 0.00000 -0.02876 -0.02870 1.03625 D20 -2.99300 0.00048 0.00000 -0.02602 -0.02603 -3.01903 D21 -0.89271 0.00060 0.00000 -0.02152 -0.02153 -0.91423 D22 -1.04637 -0.00086 0.00000 -0.03293 -0.03260 -1.07897 D23 1.17887 -0.00070 0.00000 -0.03018 -0.02993 1.14894 D24 -3.00402 -0.00058 0.00000 -0.02568 -0.02543 -3.02945 D25 2.95196 0.00026 0.00000 0.01111 0.01109 2.96305 D26 -0.03059 0.00045 0.00000 0.01935 0.01938 -0.01122 D27 -0.01662 0.00012 0.00000 0.00642 0.00642 -0.01020 D28 -2.99917 0.00030 0.00000 0.01467 0.01470 -2.98446 D29 2.95023 0.00023 0.00000 0.00213 0.00212 2.95235 D30 -0.60501 0.00063 0.00000 0.01002 0.01015 -0.59486 D31 1.15656 -0.00020 0.00000 -0.00666 -0.00675 1.14981 D32 -0.03085 0.00032 0.00000 0.00963 0.00961 -0.02124 D33 2.69710 0.00073 0.00000 0.01752 0.01764 2.71474 D34 -1.82452 -0.00011 0.00000 0.00084 0.00074 -1.82378 D35 2.84057 -0.00031 0.00000 -0.06868 -0.06881 2.77177 D36 -1.42309 -0.00011 0.00000 -0.07072 -0.07071 -1.49381 D37 0.67310 -0.00024 0.00000 -0.06319 -0.06327 0.60983 D38 -0.70226 -0.00003 0.00000 -0.05878 -0.05887 -0.76112 D39 1.31726 0.00017 0.00000 -0.06082 -0.06078 1.25649 D40 -2.86973 0.00004 0.00000 -0.05329 -0.05333 -2.92306 D41 1.06768 -0.00020 0.00000 -0.05796 -0.05802 1.00966 D42 3.08720 0.00000 0.00000 -0.06001 -0.05993 3.02727 D43 -1.09979 -0.00013 0.00000 -0.05247 -0.05248 -1.15228 D44 3.10860 0.00022 0.00000 -0.02585 -0.02582 3.08278 D45 -0.94062 0.00001 0.00000 -0.03082 -0.03087 -0.97149 D46 0.99541 0.00022 0.00000 -0.02319 -0.02314 0.97227 D47 0.98976 -0.00016 0.00000 -0.03251 -0.03257 0.95719 D48 -3.05947 -0.00038 0.00000 -0.03748 -0.03762 -3.09708 D49 -1.12343 -0.00017 0.00000 -0.02985 -0.02989 -1.15332 D50 -1.06977 -0.00085 0.00000 -0.02667 -0.02693 -1.09670 D51 1.16419 -0.00106 0.00000 -0.03164 -0.03198 1.13221 D52 3.10023 -0.00086 0.00000 -0.02401 -0.02425 3.07598 D53 -0.14965 0.00013 0.00000 0.08602 0.08606 -0.06359 D54 1.99793 0.00030 0.00000 0.09697 0.09693 2.09487 D55 -2.25455 0.00021 0.00000 0.09454 0.09468 -2.15987 D56 -2.32523 0.00027 0.00000 0.09754 0.09761 -2.22761 D57 -0.17765 0.00045 0.00000 0.10848 0.10848 -0.06916 D58 1.85305 0.00036 0.00000 0.10606 0.10623 1.95929 D59 1.92397 0.00036 0.00000 0.09890 0.09880 2.02277 D60 -2.21163 0.00054 0.00000 0.10984 0.10967 -2.10196 D61 -0.18093 0.00045 0.00000 0.10742 0.10742 -0.07351 D62 -0.07331 -0.00066 0.00000 0.03508 0.03510 -0.03821 D63 -1.82273 -0.00021 0.00000 0.01944 0.01960 -1.80314 D64 1.82243 -0.00036 0.00000 0.01687 0.01697 1.83940 D65 1.72410 -0.00064 0.00000 0.01787 0.01774 1.74184 D66 -0.02532 -0.00018 0.00000 0.00224 0.00223 -0.02309 D67 -2.66334 -0.00033 0.00000 -0.00034 -0.00039 -2.66373 D68 -1.90039 -0.00058 0.00000 0.01332 0.01325 -1.88714 D69 2.63338 -0.00012 0.00000 -0.00231 -0.00226 2.63112 D70 -0.00464 -0.00027 0.00000 -0.00489 -0.00488 -0.00953 D71 1.21171 -0.00016 0.00000 -0.00478 -0.00466 1.20705 D72 -1.94192 0.00006 0.00000 -0.00155 -0.00142 -1.94334 D73 -0.43212 -0.00002 0.00000 -0.00202 -0.00207 -0.43419 D74 2.69743 0.00020 0.00000 0.00121 0.00118 2.69860 D75 -3.12113 0.00002 0.00000 0.00147 0.00143 -3.11970 D76 0.00841 0.00024 0.00000 0.00470 0.00468 0.01309 D77 -1.19659 -0.00019 0.00000 0.00057 0.00046 -1.19613 D78 1.95743 -0.00013 0.00000 -0.00060 -0.00072 1.95671 D79 3.12861 0.00016 0.00000 0.00473 0.00476 3.13337 D80 -0.00056 0.00022 0.00000 0.00356 0.00358 0.00301 D81 0.45308 -0.00005 0.00000 0.00394 0.00398 0.45706 D82 -2.67609 0.00001 0.00000 0.00277 0.00280 -2.67329 D83 -0.00875 -0.00010 0.00000 -0.00245 -0.00242 -0.01117 D84 3.12330 0.00008 0.00000 0.00012 0.00016 3.12346 D85 0.00585 -0.00007 0.00000 -0.00060 -0.00063 0.00521 D86 -3.12592 -0.00003 0.00000 -0.00153 -0.00157 -3.12748 Item Value Threshold Converged? Maximum Force 0.005855 0.000450 NO RMS Force 0.000692 0.000300 NO Maximum Displacement 0.180468 0.001800 NO RMS Displacement 0.036614 0.001200 NO Predicted change in Energy=-4.730859D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.219446 1.400757 -0.253779 2 1 0 1.102569 2.493957 -0.171550 3 6 0 0.811666 0.746646 -1.414381 4 1 0 0.388236 1.311827 -2.258619 5 6 0 0.759546 -0.649402 -1.405495 6 1 0 0.286799 -1.194009 -2.236860 7 6 0 1.131889 -1.313378 -0.238775 8 1 0 0.936509 -2.392646 -0.130638 9 6 0 2.215852 -0.744739 0.614319 10 1 0 2.137522 -1.146435 1.659069 11 1 0 3.195907 -1.115113 0.201058 12 6 0 2.232462 0.777952 0.642244 13 1 0 2.089721 1.141148 1.695009 14 1 0 3.246852 1.141759 0.316127 15 6 0 -0.488054 -0.594156 0.998621 16 1 0 -0.113109 -1.220261 1.812108 17 6 0 -0.471138 0.813934 0.961108 18 1 0 -0.100044 1.476682 1.747028 19 6 0 -1.638759 -1.039039 0.165211 20 6 0 -1.604420 1.238868 0.092796 21 8 0 -2.120095 -2.121714 -0.127982 22 8 0 -2.050771 2.314430 -0.272677 23 8 0 -2.281862 0.094011 -0.371308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102501 0.000000 3 C 1.393249 2.163874 0.000000 4 H 2.172143 2.502711 1.100664 0.000000 5 C 2.396062 3.394259 1.397049 2.170740 0.000000 6 H 3.396358 4.304890 2.172118 2.507982 1.100570 7 C 2.715589 3.808042 2.393385 3.394775 1.393105 8 H 3.805933 4.889596 3.393926 4.307207 2.166905 9 C 2.519835 3.513708 2.882983 3.977866 2.491900 10 H 3.315122 4.204135 3.845483 4.944829 3.396676 11 H 3.231544 4.188829 3.429343 4.452310 2.955292 12 C 1.488941 2.209886 2.499870 3.478678 2.898285 13 H 2.150011 2.507709 3.384873 4.307593 3.819498 14 H 2.121850 2.581515 3.013454 3.850965 3.515527 15 C 2.909251 3.665491 3.051163 3.874309 2.709120 16 H 3.593512 4.382715 3.890265 4.820128 3.382363 17 C 2.162958 2.565531 2.700566 3.369430 3.042490 18 H 2.397925 2.482351 3.370263 4.038663 3.898401 19 C 3.781203 4.484457 3.418825 3.938303 2.893234 20 C 2.849657 2.995483 2.889868 3.083043 3.376207 21 O 4.855529 5.629555 4.298550 4.756106 3.477366 22 O 3.395508 3.160065 3.457597 3.301202 4.238568 23 O 3.739058 4.153796 3.329241 3.489189 3.297328 6 7 8 9 10 6 H 0.000000 7 C 2.172734 0.000000 8 H 2.508989 1.102128 0.000000 9 C 3.471644 1.492010 2.215238 0.000000 10 H 4.313433 2.154293 2.489684 1.122051 0.000000 11 H 3.796390 2.119653 2.616676 1.126263 1.801931 12 C 3.995431 2.522125 3.511343 1.523037 2.178580 13 H 4.915596 3.268281 4.141327 2.177239 2.288365 14 H 4.553621 3.287656 4.246093 2.170427 2.875750 15 C 3.380615 2.161630 2.557180 2.735227 2.763123 16 H 4.068754 2.401002 2.500089 2.661743 2.257035 17 C 3.851402 2.921450 3.668178 3.125642 3.336960 18 H 4.811819 3.639438 4.423999 3.403104 3.448939 19 C 3.082489 2.813354 2.924343 3.891830 4.062443 20 C 3.863017 3.756499 4.437807 4.336031 4.705848 21 O 3.331838 3.352772 3.068588 4.609502 4.719324 22 O 4.650956 4.826123 5.576789 5.324411 5.766370 23 O 3.425974 3.694862 4.074223 4.680213 5.019172 11 12 13 14 15 11 H 0.000000 12 C 2.169462 0.000000 13 H 2.923397 1.122765 0.000000 14 H 2.260378 1.125919 1.800074 0.000000 15 C 3.805137 3.067718 3.184519 4.174772 0.000000 16 H 3.681864 3.295928 3.231474 4.371090 1.092864 17 C 4.212614 2.722577 2.683968 3.787733 1.408691 18 H 4.468861 2.673828 2.215933 3.655320 2.235852 19 C 4.835397 4.302949 4.582037 5.352369 1.488831 20 C 5.347531 3.903332 4.027818 4.857381 2.329543 21 O 5.420460 5.286404 5.629576 6.296952 2.503243 22 O 6.286002 4.641544 4.732024 5.457715 3.538101 23 O 5.638753 4.676985 4.947414 5.668952 2.359667 16 17 18 19 20 16 H 0.000000 17 C 2.233906 0.000000 18 H 2.697759 1.092985 0.000000 19 C 2.252270 2.330300 3.346437 0.000000 20 C 3.350725 1.489584 2.248597 2.279316 0.000000 21 O 2.933354 3.538814 4.532629 1.220587 3.407077 22 O 4.538161 2.503788 2.930250 3.406942 1.220506 23 O 3.346357 2.360580 3.340577 1.408984 1.408906 21 22 23 21 O 0.000000 22 O 4.439045 0.000000 23 O 2.234908 2.234590 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 1.321017 -1.364354 0.266142 2 1 0 1.188301 -2.452110 0.144977 3 6 0 0.858130 -0.735077 1.419784 4 1 0 0.374949 -1.315037 2.220810 5 6 0 0.833336 0.661444 1.449114 6 1 0 0.322917 1.191976 2.267198 7 6 0 1.286424 1.350350 0.326233 8 1 0 1.118434 2.436085 0.238807 9 6 0 2.407705 0.783686 -0.478575 10 1 0 2.398781 1.216400 -1.513793 11 1 0 3.368605 1.121698 0.001934 12 6 0 2.396806 -0.737615 -0.550449 13 1 0 2.309437 -1.067751 -1.620018 14 1 0 3.383068 -1.131573 -0.176581 15 6 0 -0.271236 0.700411 -1.024291 16 1 0 0.162907 1.341394 -1.795662 17 6 0 -0.283496 -0.708224 -1.027465 18 1 0 0.120528 -1.355996 -1.809623 19 6 0 -1.460339 1.145342 -0.246675 20 6 0 -1.473902 -1.133923 -0.239699 21 8 0 -1.937321 2.229055 0.049783 22 8 0 -1.961506 -2.209890 0.067174 23 8 0 -2.155497 0.011169 0.217697 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2581857 0.8580643 0.6508425 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 468.6294960354 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: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\extended\opt ts endo am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 0.005118 0.000297 -0.004293 Ang= 0.77 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) = -0.514320380757E-01 A.U. after 14 cycles NFock= 13 Conv=0.99D-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 -0.001223540 0.000385626 -0.000983009 2 1 -0.000039392 -0.000005664 0.000188759 3 6 0.000135900 0.000139624 -0.000187408 4 1 -0.000044879 0.000111940 0.000046383 5 6 -0.000059895 -0.000072748 -0.000074791 6 1 -0.000028038 0.000048271 -0.000033088 7 6 0.000970527 0.000748127 0.000729059 8 1 0.000160755 -0.000005576 0.000025597 9 6 -0.000681461 -0.000576184 -0.000400964 10 1 -0.000170640 0.000045171 0.000000049 11 1 -0.000018773 -0.000124214 0.000158805 12 6 0.000665901 -0.000651275 0.000696085 13 1 0.000126590 0.000167543 0.000008100 14 1 0.000020451 -0.000098383 -0.000179664 15 6 0.000078360 -0.000012045 0.000136730 16 1 -0.000128552 -0.000052363 0.000014209 17 6 0.000069764 -0.000091302 -0.000108322 18 1 0.000183435 -0.000051171 -0.000019433 19 6 0.000083966 0.000100039 -0.000047470 20 6 -0.000049242 -0.000018002 0.000089596 21 8 -0.000015393 -0.000063194 -0.000006567 22 8 -0.000024052 0.000054640 0.000004923 23 8 -0.000011791 0.000021139 -0.000057579 ------------------------------------------------------------------- Cartesian Forces: Max 0.001223540 RMS 0.000328220 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001067585 RMS 0.000145729 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 9 11 12 13 14 15 18 19 20 21 22 23 24 25 26 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 --- -0.08531 0.00037 0.00344 0.00741 0.00897 Eigenvalues --- 0.00917 0.01203 0.01602 0.01713 0.02091 Eigenvalues --- 0.02543 0.03019 0.03082 0.03316 0.03534 Eigenvalues --- 0.03599 0.03638 0.03776 0.03929 0.03970 Eigenvalues --- 0.04082 0.04247 0.04444 0.04829 0.05798 Eigenvalues --- 0.06001 0.06661 0.06821 0.07125 0.07495 Eigenvalues --- 0.08567 0.09487 0.09656 0.09802 0.10612 Eigenvalues --- 0.13567 0.15184 0.16966 0.17427 0.24255 Eigenvalues --- 0.27847 0.30003 0.30208 0.31712 0.32294 Eigenvalues --- 0.32362 0.32454 0.33630 0.33680 0.34790 Eigenvalues --- 0.35766 0.36260 0.36659 0.37142 0.38850 Eigenvalues --- 0.41381 0.41881 0.48551 0.60520 0.62009 Eigenvalues --- 0.75865 1.18746 1.19599 Eigenvectors required to have negative eigenvalues: R11 R4 R6 D33 D69 1 0.57879 0.54484 0.17386 0.12761 0.12723 D3 D82 D63 D30 D81 1 -0.12667 -0.12651 0.12335 0.12046 -0.11666 RFO step: Lambda0=8.637093028D-08 Lambda=-3.52850152D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06284088 RMS(Int)= 0.00202781 Iteration 2 RMS(Cart)= 0.00258519 RMS(Int)= 0.00053290 Iteration 3 RMS(Cart)= 0.00000314 RMS(Int)= 0.00053289 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00053289 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08343 0.00001 0.00000 -0.00078 -0.00078 2.08265 R2 2.63286 -0.00021 0.00000 -0.00279 -0.00257 2.63029 R3 2.81369 0.00107 0.00000 0.01779 0.01781 2.83150 R4 4.08740 -0.00018 0.00000 -0.00938 -0.00943 4.07797 R5 2.07995 0.00004 0.00000 -0.00002 -0.00002 2.07993 R6 2.64004 0.00008 0.00000 0.00146 0.00189 2.64193 R7 2.07978 0.00001 0.00000 0.00020 0.00020 2.07998 R8 2.63259 0.00036 0.00000 0.00094 0.00112 2.63371 R9 2.08272 -0.00002 0.00000 0.00183 0.00183 2.08455 R10 2.81949 -0.00100 0.00000 -0.01651 -0.01661 2.80288 R11 4.08489 0.00000 0.00000 0.01013 0.00998 4.09487 R12 2.12037 0.00000 0.00000 0.00173 0.00173 2.12210 R13 2.12833 -0.00003 0.00000 -0.00011 -0.00011 2.12822 R14 2.87812 -0.00004 0.00000 -0.00127 -0.00136 2.87676 R15 2.12172 0.00005 0.00000 -0.00144 -0.00144 2.12027 R16 2.12768 0.00004 0.00000 0.00027 0.00027 2.12795 R17 2.06521 0.00000 0.00000 -0.00034 -0.00034 2.06487 R18 2.66204 -0.00009 0.00000 -0.00215 -0.00280 2.65924 R19 2.81348 0.00001 0.00000 0.00143 0.00131 2.81479 R20 2.06544 0.00002 0.00000 0.00019 0.00019 2.06563 R21 2.81491 0.00001 0.00000 -0.00080 -0.00087 2.81404 R22 2.30657 0.00006 0.00000 0.00011 0.00011 2.30669 R23 2.66259 0.00004 0.00000 -0.00015 0.00011 2.66270 R24 2.30642 0.00006 0.00000 0.00041 0.00041 2.30683 R25 2.66245 -0.00001 0.00000 -0.00074 -0.00046 2.66199 A1 2.09051 0.00004 0.00000 0.01497 0.01517 2.10567 A2 2.02862 0.00003 0.00000 -0.00837 -0.00782 2.02081 A3 1.71557 0.00000 0.00000 -0.00965 -0.00938 1.70619 A4 2.09908 -0.00006 0.00000 -0.01186 -0.01271 2.08637 A5 1.68278 0.00021 0.00000 0.01775 0.01781 1.70059 A6 1.65116 -0.00025 0.00000 0.00462 0.00423 1.65539 A7 2.10652 -0.00001 0.00000 0.00010 0.00041 2.10693 A8 2.06550 -0.00022 0.00000 -0.00887 -0.00952 2.05598 A9 2.09861 0.00023 0.00000 0.00789 0.00822 2.10683 A10 2.10100 -0.00012 0.00000 -0.00383 -0.00350 2.09750 A11 2.06193 0.00009 0.00000 0.00359 0.00290 2.06484 A12 2.10784 0.00002 0.00000 -0.00050 -0.00016 2.10768 A13 2.09615 -0.00004 0.00000 -0.00779 -0.00764 2.08851 A14 2.08448 0.00026 0.00000 0.02539 0.02469 2.10917 A15 1.69162 -0.00004 0.00000 -0.00467 -0.00457 1.68706 A16 2.03299 -0.00022 0.00000 -0.01164 -0.01112 2.02186 A17 1.70803 -0.00001 0.00000 0.00391 0.00424 1.71227 A18 1.66126 0.00006 0.00000 -0.01411 -0.01467 1.64660 A19 1.92327 -0.00003 0.00000 -0.00089 -0.00015 1.92312 A20 1.87241 -0.00003 0.00000 0.00591 0.00687 1.87928 A21 1.98171 0.00002 0.00000 -0.00205 -0.00483 1.97688 A22 1.85946 0.00000 0.00000 -0.00501 -0.00543 1.85403 A23 1.91943 0.00003 0.00000 -0.00071 0.00005 1.91947 A24 1.90288 0.00002 0.00000 0.00274 0.00363 1.90651 A25 1.98203 -0.00007 0.00000 0.00209 -0.00065 1.98138 A26 1.92033 -0.00004 0.00000 -0.00426 -0.00325 1.91708 A27 1.87917 0.00004 0.00000 -0.00768 -0.00705 1.87212 A28 1.91688 0.00008 0.00000 0.00708 0.00767 1.92455 A29 1.90452 0.00000 0.00000 -0.00224 -0.00122 1.90329 A30 1.85626 -0.00001 0.00000 0.00492 0.00449 1.86075 A31 1.54917 -0.00006 0.00000 -0.00334 -0.00266 1.54651 A32 1.88424 -0.00006 0.00000 -0.01666 -0.01809 1.86615 A33 1.73083 0.00011 0.00000 0.02785 0.02858 1.75941 A34 2.19983 0.00008 0.00000 0.00677 0.00670 2.20652 A35 2.10674 -0.00001 0.00000 -0.00789 -0.00794 2.09880 A36 1.86822 -0.00006 0.00000 -0.00191 -0.00172 1.86650 A37 1.87081 0.00006 0.00000 0.01643 0.01497 1.88578 A38 1.54479 0.00004 0.00000 0.00439 0.00491 1.54970 A39 1.76180 -0.00012 0.00000 -0.03592 -0.03496 1.72684 A40 2.20314 -0.00010 0.00000 -0.00535 -0.00536 2.19778 A41 1.86663 0.00008 0.00000 0.00193 0.00198 1.86861 A42 2.09959 0.00002 0.00000 0.00976 0.00972 2.10931 A43 2.35223 -0.00004 0.00000 -0.00084 -0.00066 2.35157 A44 1.90247 0.00005 0.00000 0.00129 0.00093 1.90341 A45 2.02845 -0.00001 0.00000 -0.00047 -0.00029 2.02816 A46 2.35206 0.00000 0.00000 -0.00084 -0.00070 2.35136 A47 1.90290 -0.00002 0.00000 -0.00001 -0.00031 1.90259 A48 2.02818 0.00002 0.00000 0.00089 0.00103 2.02921 A49 1.88447 -0.00004 0.00000 -0.00102 -0.00098 1.88348 D1 0.01747 -0.00008 0.00000 -0.00809 -0.00835 0.00913 D2 -2.95498 -0.00008 0.00000 -0.00298 -0.00330 -2.95828 D3 -2.73054 -0.00012 0.00000 0.00901 0.00865 -2.72190 D4 0.58019 -0.00012 0.00000 0.01412 0.01369 0.59388 D5 1.82200 0.00006 0.00000 -0.00478 -0.00428 1.81772 D6 -1.15045 0.00006 0.00000 0.00033 0.00077 -1.14969 D7 3.00765 -0.00013 0.00000 -0.09155 -0.09195 2.91569 D8 0.85108 -0.00015 0.00000 -0.09910 -0.09905 0.75203 D9 -1.16495 -0.00014 0.00000 -0.09842 -0.09879 -1.26374 D10 -0.51411 -0.00009 0.00000 -0.10294 -0.10304 -0.61715 D11 -2.67068 -0.00011 0.00000 -0.11048 -0.11014 -2.78082 D12 1.59648 -0.00010 0.00000 -0.10981 -0.10988 1.48660 D13 1.23443 0.00000 0.00000 -0.08152 -0.08213 1.15231 D14 -0.92213 -0.00002 0.00000 -0.08907 -0.08922 -1.01136 D15 -2.93816 -0.00002 0.00000 -0.08839 -0.08896 -3.02713 D16 -3.12760 0.00009 0.00000 -0.04923 -0.04934 3.10625 D17 -0.89970 0.00002 0.00000 -0.04994 -0.04998 -0.94967 D18 1.20510 0.00004 0.00000 -0.04206 -0.04185 1.16325 D19 1.03625 0.00001 0.00000 -0.06684 -0.06719 0.96906 D20 -3.01903 -0.00007 0.00000 -0.06754 -0.06784 -3.08686 D21 -0.91423 -0.00005 0.00000 -0.05966 -0.05970 -0.97394 D22 -1.07897 0.00008 0.00000 -0.05846 -0.05804 -1.13700 D23 1.14894 0.00000 0.00000 -0.05916 -0.05868 1.09026 D24 -3.02945 0.00002 0.00000 -0.05129 -0.05054 -3.08000 D25 2.96305 -0.00005 0.00000 0.01884 0.01882 2.98187 D26 -0.01122 -0.00004 0.00000 0.02376 0.02377 0.01255 D27 -0.01020 -0.00002 0.00000 0.02470 0.02465 0.01446 D28 -2.98446 -0.00001 0.00000 0.02962 0.02960 -2.95486 D29 2.95235 -0.00004 0.00000 -0.00163 -0.00165 2.95069 D30 -0.59486 -0.00010 0.00000 0.01233 0.01278 -0.58209 D31 1.14981 0.00000 0.00000 -0.00131 -0.00187 1.14793 D32 -0.02124 -0.00002 0.00000 0.00364 0.00366 -0.01758 D33 2.71474 -0.00007 0.00000 0.01760 0.01809 2.73283 D34 -1.82378 0.00003 0.00000 0.00396 0.00344 -1.82034 D35 2.77177 -0.00004 0.00000 -0.10426 -0.10484 2.66693 D36 -1.49381 -0.00008 0.00000 -0.10738 -0.10754 -1.60135 D37 0.60983 -0.00007 0.00000 -0.10114 -0.10125 0.50858 D38 -0.76112 -0.00005 0.00000 -0.09032 -0.09055 -0.85167 D39 1.25649 -0.00010 0.00000 -0.09344 -0.09325 1.16324 D40 -2.92306 -0.00009 0.00000 -0.08720 -0.08696 -3.01002 D41 1.00966 -0.00008 0.00000 -0.09558 -0.09539 0.91427 D42 3.02727 -0.00012 0.00000 -0.09870 -0.09809 2.92918 D43 -1.15228 -0.00011 0.00000 -0.09246 -0.09180 -1.24408 D44 3.08278 -0.00012 0.00000 -0.07176 -0.07156 3.01122 D45 -0.97149 -0.00006 0.00000 -0.06952 -0.06928 -1.04077 D46 0.97227 -0.00010 0.00000 -0.06516 -0.06519 0.90708 D47 0.95719 -0.00006 0.00000 -0.06348 -0.06352 0.89367 D48 -3.09708 -0.00001 0.00000 -0.06124 -0.06124 3.12486 D49 -1.15332 -0.00005 0.00000 -0.05687 -0.05715 -1.21048 D50 -1.09670 0.00016 0.00000 -0.04937 -0.04990 -1.14659 D51 1.13221 0.00021 0.00000 -0.04713 -0.04762 1.08460 D52 3.07598 0.00017 0.00000 -0.04276 -0.04353 3.03245 D53 -0.06359 0.00009 0.00000 0.13633 0.13603 0.07245 D54 2.09487 0.00004 0.00000 0.13768 0.13718 2.23205 D55 -2.15987 0.00008 0.00000 0.14632 0.14625 -2.01361 D56 -2.22761 0.00009 0.00000 0.13954 0.13972 -2.08790 D57 -0.06916 0.00005 0.00000 0.14089 0.14086 0.07170 D58 1.95929 0.00008 0.00000 0.14953 0.14994 2.10922 D59 2.02277 0.00007 0.00000 0.14441 0.14414 2.16691 D60 -2.10196 0.00002 0.00000 0.14575 0.14529 -1.95668 D61 -0.07351 0.00006 0.00000 0.15439 0.15436 0.08085 D62 -0.03821 0.00021 0.00000 0.08261 0.08241 0.04420 D63 -1.80314 0.00015 0.00000 0.06599 0.06634 -1.73680 D64 1.83940 0.00014 0.00000 0.04979 0.05001 1.88941 D65 1.74184 0.00013 0.00000 0.06791 0.06734 1.80919 D66 -0.02309 0.00006 0.00000 0.05130 0.05127 0.02818 D67 -2.66373 0.00005 0.00000 0.03510 0.03495 -2.62879 D68 -1.88714 0.00013 0.00000 0.05883 0.05840 -1.82873 D69 2.63112 0.00007 0.00000 0.04222 0.04233 2.67345 D70 -0.00953 0.00006 0.00000 0.02601 0.02601 0.01648 D71 1.20705 0.00001 0.00000 -0.01142 -0.01056 1.19649 D72 -1.94334 -0.00001 0.00000 -0.01420 -0.01317 -1.95651 D73 -0.43419 0.00001 0.00000 -0.02277 -0.02292 -0.45711 D74 2.69860 0.00000 0.00000 -0.02554 -0.02553 2.67308 D75 -3.11970 -0.00003 0.00000 -0.01907 -0.01942 -3.13912 D76 0.01309 -0.00005 0.00000 -0.02185 -0.02202 -0.00893 D77 -1.19613 0.00001 0.00000 -0.01394 -0.01471 -1.21084 D78 1.95671 -0.00001 0.00000 -0.01808 -0.01902 1.93769 D79 3.13337 -0.00003 0.00000 -0.01799 -0.01765 3.11571 D80 0.00301 -0.00006 0.00000 -0.02213 -0.02196 -0.01895 D81 0.45706 0.00000 0.00000 -0.02801 -0.02794 0.42912 D82 -2.67329 -0.00003 0.00000 -0.03215 -0.03225 -2.70554 D83 -0.01117 0.00001 0.00000 0.00788 0.00818 -0.00298 D84 3.12346 -0.00001 0.00000 0.00567 0.00612 3.12958 D85 0.00521 0.00003 0.00000 0.00838 0.00806 0.01328 D86 -3.12748 0.00001 0.00000 0.00511 0.00466 -3.12283 Item Value Threshold Converged? Maximum Force 0.001068 0.000450 NO RMS Force 0.000146 0.000300 YES Maximum Displacement 0.281643 0.001800 NO RMS Displacement 0.062783 0.001200 NO Predicted change in Energy=-2.572513D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.183877 1.398078 -0.271545 2 1 0 1.041423 2.486518 -0.173528 3 6 0 0.786404 0.731728 -1.427117 4 1 0 0.331410 1.281680 -2.264955 5 6 0 0.784941 -0.666157 -1.405883 6 1 0 0.338369 -1.231689 -2.237890 7 6 0 1.165074 -1.309635 -0.229520 8 1 0 1.001705 -2.395441 -0.123899 9 6 0 2.195535 -0.721243 0.660361 10 1 0 2.030316 -1.056557 1.719286 11 1 0 3.194255 -1.139135 0.350097 12 6 0 2.246763 0.798940 0.598167 13 1 0 2.182907 1.232581 1.631010 14 1 0 3.241605 1.116242 0.176708 15 6 0 -0.501353 -0.631039 0.977971 16 1 0 -0.160826 -1.296967 1.774552 17 6 0 -0.454387 0.775355 0.987477 18 1 0 -0.045776 1.397991 1.787599 19 6 0 -1.649836 -1.021164 0.113409 20 6 0 -1.586794 1.256046 0.148384 21 8 0 -2.140136 -2.082887 -0.236348 22 8 0 -2.020647 2.354195 -0.161466 23 8 0 -2.278107 0.143637 -0.370234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102090 0.000000 3 C 1.391889 2.171592 0.000000 4 H 2.171158 2.515913 1.100654 0.000000 5 C 2.388920 3.394679 1.398047 2.176641 0.000000 6 H 3.390734 4.310562 2.170966 2.513525 1.100677 7 C 2.708105 3.798579 2.396829 3.398956 1.393698 8 H 3.800760 4.882373 3.394689 4.307509 2.163537 9 C 2.526544 3.509569 2.907635 4.005513 2.502434 10 H 3.271865 4.136912 3.826896 4.922175 3.386747 11 H 3.296287 4.249027 3.529357 4.571074 3.018604 12 C 1.498363 2.212753 2.497787 3.478373 2.880911 13 H 2.155264 2.476227 3.399002 4.313813 3.844767 14 H 2.124761 2.615554 2.957722 3.802410 3.422972 15 C 2.918666 3.664051 3.049574 3.855977 2.708975 16 H 3.641155 4.422123 3.906857 4.817606 3.377508 17 C 2.157968 2.552147 2.715093 3.384103 3.056479 18 H 2.398358 2.492571 3.386862 4.071731 3.892188 19 C 3.745778 4.430467 3.373591 3.858114 2.891784 20 C 2.805910 2.919797 2.896409 3.082916 3.425746 21 O 4.813254 5.568279 4.231385 4.641562 3.454129 22 O 3.345930 3.064951 3.480490 3.332736 4.306091 23 O 3.683571 4.067808 3.294553 3.419750 3.333256 6 7 8 9 10 6 H 0.000000 7 C 2.173262 0.000000 8 H 2.502657 1.103096 0.000000 9 C 3.479868 1.483221 2.200735 0.000000 10 H 4.307273 2.147217 2.499597 1.122967 0.000000 11 H 3.855169 2.117216 2.571041 1.126205 1.798959 12 C 3.976009 2.510221 3.503658 1.522317 2.178676 13 H 4.944020 3.310652 4.199700 2.181684 2.295916 14 H 4.446555 3.218988 4.176055 2.168994 2.927085 15 C 3.377526 2.166911 2.566401 2.717024 2.672070 16 H 4.043903 2.403014 2.482386 2.669329 2.204984 17 C 3.880681 2.907047 3.661873 3.060866 3.172569 18 H 4.823625 3.586944 4.375063 3.284098 3.215530 19 C 3.086403 2.850356 2.995934 3.895637 4.015422 20 C 3.948339 3.781310 4.484175 4.298582 4.571581 21 O 3.297528 3.394462 3.159351 4.632085 4.719166 22 O 4.768130 4.855625 5.629837 5.282983 5.619676 23 O 3.496514 3.739959 4.155089 4.671576 4.936504 11 12 13 14 15 11 H 0.000000 12 C 2.171501 0.000000 13 H 2.878993 1.122001 0.000000 14 H 2.262528 1.126064 1.802601 0.000000 15 C 3.782843 3.121095 3.332385 4.207701 0.000000 16 H 3.648363 3.401940 3.451420 4.466903 1.092684 17 C 4.169426 2.729163 2.752909 3.799198 1.407211 18 H 4.359039 2.651292 2.240292 3.671680 2.231594 19 C 4.851304 4.327962 4.698127 5.338418 1.489523 20 C 5.351263 3.886826 4.050849 4.830507 2.329697 21 O 5.448881 5.314718 5.759171 6.274407 2.503606 22 O 6.297639 4.605067 4.705406 5.416474 3.538107 23 O 5.666668 4.673508 5.009134 5.631371 2.361067 16 17 18 19 20 16 H 0.000000 17 C 2.236109 0.000000 18 H 2.697444 1.093084 0.000000 19 C 2.247802 2.328214 3.350856 0.000000 20 C 3.345995 1.489123 2.254310 2.278351 0.000000 21 O 2.929003 3.536814 4.538637 1.220647 3.406270 22 O 4.531896 2.503193 2.934841 3.406774 1.220724 23 O 3.340408 2.359747 3.348575 1.409041 1.408663 21 22 23 21 O 0.000000 22 O 4.439323 0.000000 23 O 2.234809 2.235272 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 1.272445 -1.351836 0.334283 2 1 0 1.106001 -2.437116 0.239068 3 6 0 0.826950 -0.661605 1.457879 4 1 0 0.309024 -1.189308 2.273183 5 6 0 0.865235 0.735470 1.422524 6 1 0 0.386783 1.322477 2.221271 7 6 0 1.330720 1.354728 0.263974 8 1 0 1.203746 2.443233 0.138060 9 6 0 2.394588 0.728481 -0.558184 10 1 0 2.300531 1.055755 -1.628278 11 1 0 3.384706 1.122929 -0.194296 12 6 0 2.400213 -0.791702 -0.477802 13 1 0 2.384608 -1.235476 -1.508193 14 1 0 3.359741 -1.130731 0.004260 15 6 0 -0.280725 0.707202 -1.031966 16 1 0 0.123768 1.354392 -1.813943 17 6 0 -0.272048 -0.699963 -1.024552 18 1 0 0.165094 -1.342655 -1.793113 19 6 0 -1.466359 1.138148 -0.239983 20 6 0 -1.464150 -1.140186 -0.248288 21 8 0 -1.946733 2.216688 0.069811 22 8 0 -1.945375 -2.222575 0.046712 23 8 0 -2.153544 -0.003604 0.217810 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2568732 0.8592075 0.6523617 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 468.7275507673 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: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\extended\opt ts endo am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999932 0.011534 -0.000120 0.001436 Ang= 1.33 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) = -0.512783177670E-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 0.005355953 -0.000935289 0.004382930 2 1 -0.000322336 -0.000048694 -0.000763072 3 6 -0.000221324 -0.000602852 0.000796882 4 1 0.000231243 -0.000522344 -0.000202593 5 6 -0.000062165 0.000144242 0.000486843 6 1 0.000109625 -0.000227194 0.000162790 7 6 -0.004280727 -0.003696535 -0.003953724 8 1 -0.000369778 -0.000088307 -0.000282491 9 6 0.003165896 0.002988970 0.002137188 10 1 0.000149213 0.000012177 0.000070481 11 1 0.000251971 0.000329555 -0.000117162 12 6 -0.002904262 0.002770282 -0.002761508 13 1 0.000073598 -0.000493434 0.000008015 14 1 -0.000209490 0.000173981 0.000135210 15 6 -0.000379650 -0.000632587 -0.000837487 16 1 0.000394028 -0.000003901 -0.000000565 17 6 -0.000383918 0.000825721 0.000716492 18 1 -0.000450843 0.000229351 -0.000036094 19 6 -0.000495042 -0.000665733 0.000089405 20 6 0.000211314 0.000552732 -0.000206941 21 8 0.000042351 0.000241006 0.000068430 22 8 0.000016635 -0.000244114 0.000081827 23 8 0.000077709 -0.000107032 0.000025146 ------------------------------------------------------------------- Cartesian Forces: Max 0.005355953 RMS 0.001479937 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005023269 RMS 0.000661081 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 9 11 12 13 14 15 19 20 21 22 23 24 25 26 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 --- -0.08552 0.00085 0.00399 0.00825 0.00857 Eigenvalues --- 0.00905 0.01181 0.01592 0.01716 0.02117 Eigenvalues --- 0.02542 0.03018 0.03079 0.03354 0.03531 Eigenvalues --- 0.03600 0.03637 0.03778 0.03930 0.04002 Eigenvalues --- 0.04083 0.04248 0.04441 0.04859 0.05818 Eigenvalues --- 0.05990 0.06661 0.06821 0.07135 0.07484 Eigenvalues --- 0.08579 0.09477 0.09652 0.09826 0.10626 Eigenvalues --- 0.13563 0.15175 0.16962 0.17437 0.24241 Eigenvalues --- 0.28156 0.30003 0.30206 0.31717 0.32294 Eigenvalues --- 0.32363 0.32461 0.33634 0.33694 0.34803 Eigenvalues --- 0.35769 0.36267 0.36735 0.37136 0.38853 Eigenvalues --- 0.41380 0.41942 0.48633 0.60537 0.62026 Eigenvalues --- 0.75899 1.18746 1.19599 Eigenvectors required to have negative eigenvalues: R11 R4 R6 D33 D3 1 0.58030 0.54447 0.17357 0.12858 -0.12639 D69 D82 D30 D63 D65 1 0.12555 -0.12430 0.12162 0.11853 -0.11632 RFO step: Lambda0=1.327104978D-06 Lambda=-4.65143728D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01719938 RMS(Int)= 0.00015475 Iteration 2 RMS(Cart)= 0.00018628 RMS(Int)= 0.00005108 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005108 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08265 -0.00007 0.00000 0.00031 0.00031 2.08296 R2 2.63029 0.00104 0.00000 0.00316 0.00319 2.63348 R3 2.83150 -0.00438 0.00000 -0.01844 -0.01845 2.81305 R4 4.07797 0.00080 0.00000 0.01337 0.01341 4.09138 R5 2.07993 -0.00020 0.00000 -0.00021 -0.00021 2.07972 R6 2.64193 -0.00011 0.00000 -0.00175 -0.00168 2.64024 R7 2.07998 -0.00005 0.00000 -0.00007 -0.00007 2.07991 R8 2.63371 -0.00168 0.00000 -0.00255 -0.00252 2.63119 R9 2.08455 0.00011 0.00000 -0.00166 -0.00166 2.08289 R10 2.80288 0.00502 0.00000 0.01946 0.01943 2.82231 R11 4.09487 0.00001 0.00000 -0.01055 -0.01060 4.08427 R12 2.12210 0.00004 0.00000 -0.00073 -0.00073 2.12137 R13 2.12822 0.00013 0.00000 -0.00068 -0.00068 2.12754 R14 2.87676 0.00027 0.00000 0.00158 0.00153 2.87830 R15 2.12027 -0.00019 0.00000 0.00050 0.00050 2.12077 R16 2.12795 -0.00019 0.00000 0.00054 0.00054 2.12849 R17 2.06487 0.00012 0.00000 0.00078 0.00078 2.06566 R18 2.65924 0.00121 0.00000 0.00223 0.00218 2.66142 R19 2.81479 0.00011 0.00000 0.00003 0.00001 2.81480 R20 2.06563 -0.00006 0.00000 -0.00052 -0.00052 2.06511 R21 2.81404 0.00001 0.00000 -0.00026 -0.00026 2.81377 R22 2.30669 -0.00025 0.00000 -0.00029 -0.00029 2.30640 R23 2.66270 0.00006 0.00000 -0.00022 -0.00020 2.66250 R24 2.30683 -0.00025 0.00000 -0.00032 -0.00032 2.30652 R25 2.66199 0.00033 0.00000 0.00098 0.00101 2.66300 A1 2.10567 -0.00012 0.00000 -0.01358 -0.01356 2.09212 A2 2.02081 -0.00003 0.00000 0.01413 0.01415 2.03496 A3 1.70619 -0.00002 0.00000 0.00439 0.00427 1.71046 A4 2.08637 0.00010 0.00000 0.00158 0.00150 2.08787 A5 1.70059 -0.00097 0.00000 -0.01305 -0.01305 1.68754 A6 1.65539 0.00116 0.00000 0.00436 0.00435 1.65975 A7 2.10693 0.00003 0.00000 0.00117 0.00118 2.10811 A8 2.05598 0.00112 0.00000 0.00951 0.00947 2.06545 A9 2.10683 -0.00113 0.00000 -0.00953 -0.00952 2.09731 A10 2.09750 0.00055 0.00000 0.00291 0.00292 2.10042 A11 2.06484 -0.00039 0.00000 -0.00097 -0.00102 2.06382 A12 2.10768 -0.00014 0.00000 -0.00100 -0.00099 2.10669 A13 2.08851 0.00018 0.00000 0.00620 0.00620 2.09471 A14 2.10917 -0.00122 0.00000 -0.01588 -0.01589 2.09328 A15 1.68706 0.00019 0.00000 -0.00088 -0.00090 1.68616 A16 2.02186 0.00104 0.00000 0.00713 0.00713 2.02899 A17 1.71227 0.00008 0.00000 0.00172 0.00176 1.71403 A18 1.64660 -0.00029 0.00000 0.00572 0.00564 1.65224 A19 1.92312 0.00014 0.00000 -0.00508 -0.00505 1.91807 A20 1.87928 0.00014 0.00000 -0.00212 -0.00202 1.87726 A21 1.97688 -0.00003 0.00000 0.00733 0.00713 1.98400 A22 1.85403 0.00002 0.00000 0.00364 0.00360 1.85763 A23 1.91947 -0.00018 0.00000 -0.00121 -0.00114 1.91833 A24 1.90651 -0.00009 0.00000 -0.00278 -0.00271 1.90380 A25 1.98138 0.00035 0.00000 0.00041 0.00020 1.98158 A26 1.91708 0.00016 0.00000 0.00752 0.00763 1.92471 A27 1.87212 -0.00021 0.00000 0.00044 0.00046 1.87258 A28 1.92455 -0.00033 0.00000 -0.00600 -0.00599 1.91856 A29 1.90329 -0.00004 0.00000 0.00015 0.00025 1.90355 A30 1.86075 0.00005 0.00000 -0.00260 -0.00264 1.85811 A31 1.54651 0.00021 0.00000 -0.00222 -0.00213 1.54438 A32 1.86615 0.00024 0.00000 0.00901 0.00888 1.87503 A33 1.75941 -0.00040 0.00000 -0.00503 -0.00499 1.75442 A34 2.20652 -0.00033 0.00000 -0.00454 -0.00452 2.20201 A35 2.09880 0.00003 0.00000 0.00280 0.00279 2.10159 A36 1.86650 0.00025 0.00000 0.00084 0.00083 1.86733 A37 1.88578 -0.00025 0.00000 -0.00433 -0.00443 1.88135 A38 1.54970 -0.00029 0.00000 -0.00049 -0.00046 1.54923 A39 1.72684 0.00056 0.00000 0.00779 0.00788 1.73472 A40 2.19778 0.00049 0.00000 0.00416 0.00419 2.20197 A41 1.86861 -0.00037 0.00000 -0.00054 -0.00058 1.86802 A42 2.10931 -0.00010 0.00000 -0.00502 -0.00501 2.10429 A43 2.35157 0.00021 0.00000 0.00052 0.00054 2.35212 A44 1.90341 -0.00030 0.00000 -0.00096 -0.00101 1.90240 A45 2.02816 0.00009 0.00000 0.00043 0.00046 2.02861 A46 2.35136 0.00004 0.00000 0.00118 0.00119 2.35255 A47 1.90259 0.00005 0.00000 -0.00027 -0.00030 1.90229 A48 2.02921 -0.00008 0.00000 -0.00092 -0.00090 2.02831 A49 1.88348 0.00038 0.00000 0.00122 0.00121 1.88469 D1 0.00913 0.00043 0.00000 0.01384 0.01376 0.02289 D2 -2.95828 0.00041 0.00000 0.00739 0.00725 -2.95102 D3 -2.72190 0.00056 0.00000 0.00462 0.00464 -2.71726 D4 0.59388 0.00053 0.00000 -0.00183 -0.00187 0.59202 D5 1.81772 -0.00024 0.00000 0.00694 0.00700 1.82472 D6 -1.14969 -0.00027 0.00000 0.00049 0.00050 -1.14919 D7 2.91569 0.00038 0.00000 0.02600 0.02594 2.94163 D8 0.75203 0.00043 0.00000 0.02779 0.02779 0.77982 D9 -1.26374 0.00041 0.00000 0.02674 0.02670 -1.23704 D10 -0.61715 0.00024 0.00000 0.02860 0.02855 -0.58861 D11 -2.78082 0.00029 0.00000 0.03040 0.03040 -2.75042 D12 1.48660 0.00027 0.00000 0.02934 0.02931 1.51591 D13 1.15231 -0.00018 0.00000 0.01629 0.01621 1.16851 D14 -1.01136 -0.00013 0.00000 0.01808 0.01805 -0.99330 D15 -3.02713 -0.00016 0.00000 0.01703 0.01697 -3.01016 D16 3.10625 -0.00058 0.00000 -0.00032 -0.00037 3.10587 D17 -0.94967 -0.00022 0.00000 0.00299 0.00296 -0.94671 D18 1.16325 -0.00034 0.00000 -0.00165 -0.00164 1.16161 D19 0.96906 -0.00022 0.00000 0.01591 0.01582 0.98488 D20 -3.08686 0.00014 0.00000 0.01921 0.01915 -3.06771 D21 -0.97394 0.00003 0.00000 0.01458 0.01455 -0.95939 D22 -1.13700 -0.00039 0.00000 0.01571 0.01571 -1.12129 D23 1.09026 -0.00003 0.00000 0.01901 0.01905 1.10931 D24 -3.08000 -0.00014 0.00000 0.01438 0.01444 -3.06556 D25 2.98187 0.00028 0.00000 0.00090 0.00090 2.98277 D26 0.01255 0.00020 0.00000 -0.00502 -0.00502 0.00753 D27 0.01446 0.00013 0.00000 -0.00667 -0.00666 0.00779 D28 -2.95486 0.00006 0.00000 -0.01259 -0.01259 -2.96745 D29 2.95069 0.00027 0.00000 0.00520 0.00519 2.95588 D30 -0.58209 0.00050 0.00000 -0.00069 -0.00064 -0.58273 D31 1.14793 0.00002 0.00000 0.00213 0.00208 1.15001 D32 -0.01758 0.00013 0.00000 -0.00116 -0.00116 -0.01874 D33 2.73283 0.00036 0.00000 -0.00705 -0.00699 2.72584 D34 -1.82034 -0.00013 0.00000 -0.00423 -0.00427 -1.82461 D35 2.66693 0.00000 0.00000 0.02600 0.02591 2.69283 D36 -1.60135 0.00018 0.00000 0.02646 0.02641 -1.57494 D37 0.50858 0.00015 0.00000 0.02611 0.02608 0.53466 D38 -0.85167 0.00006 0.00000 0.02037 0.02034 -0.83133 D39 1.16324 0.00024 0.00000 0.02083 0.02084 1.18408 D40 -3.01002 0.00021 0.00000 0.02048 0.02051 -2.98951 D41 0.91427 0.00018 0.00000 0.02645 0.02650 0.94077 D42 2.92918 0.00036 0.00000 0.02692 0.02700 2.95618 D43 -1.24408 0.00033 0.00000 0.02656 0.02667 -1.21741 D44 3.01122 0.00042 0.00000 0.02338 0.02339 3.03461 D45 -1.04077 0.00020 0.00000 0.01958 0.01962 -1.02115 D46 0.90708 0.00038 0.00000 0.02140 0.02139 0.92846 D47 0.89367 0.00017 0.00000 0.01679 0.01679 0.91046 D48 3.12486 -0.00005 0.00000 0.01299 0.01302 3.13788 D49 -1.21048 0.00014 0.00000 0.01481 0.01479 -1.19569 D50 -1.14659 -0.00085 0.00000 0.00810 0.00808 -1.13851 D51 1.08460 -0.00107 0.00000 0.00430 0.00431 1.08891 D52 3.03245 -0.00088 0.00000 0.00612 0.00607 3.03852 D53 0.07245 -0.00010 0.00000 -0.03619 -0.03626 0.03619 D54 2.23205 0.00012 0.00000 -0.03062 -0.03070 2.20134 D55 -2.01361 -0.00003 0.00000 -0.03711 -0.03715 -2.05077 D56 -2.08790 -0.00012 0.00000 -0.03394 -0.03395 -2.12185 D57 0.07170 0.00010 0.00000 -0.02838 -0.02839 0.04331 D58 2.10922 -0.00006 0.00000 -0.03487 -0.03484 2.07438 D59 2.16691 0.00000 0.00000 -0.03605 -0.03608 2.13083 D60 -1.95668 0.00022 0.00000 -0.03048 -0.03053 -1.98720 D61 0.08085 0.00007 0.00000 -0.03697 -0.03698 0.04387 D62 0.04420 -0.00085 0.00000 -0.02416 -0.02419 0.02001 D63 -1.73680 -0.00050 0.00000 -0.02202 -0.02201 -1.75882 D64 1.88941 -0.00047 0.00000 -0.01737 -0.01737 1.87205 D65 1.80919 -0.00053 0.00000 -0.02185 -0.02190 1.78728 D66 0.02818 -0.00018 0.00000 -0.01971 -0.01973 0.00846 D67 -2.62879 -0.00015 0.00000 -0.01507 -0.01508 -2.64387 D68 -1.82873 -0.00060 0.00000 -0.02257 -0.02261 -1.85135 D69 2.67345 -0.00025 0.00000 -0.02043 -0.02044 2.65301 D70 0.01648 -0.00022 0.00000 -0.01579 -0.01579 0.00069 D71 1.19649 -0.00005 0.00000 0.00677 0.00686 1.20335 D72 -1.95651 0.00001 0.00000 0.00569 0.00580 -1.95071 D73 -0.45711 -0.00006 0.00000 0.01174 0.01173 -0.44539 D74 2.67308 0.00000 0.00000 0.01067 0.01067 2.68374 D75 -3.13912 0.00013 0.00000 0.01487 0.01484 -3.12428 D76 -0.00893 0.00020 0.00000 0.01380 0.01378 0.00485 D77 -1.21084 -0.00007 0.00000 0.00848 0.00842 -1.20241 D78 1.93769 0.00003 0.00000 0.01114 0.01107 1.94876 D79 3.11571 0.00009 0.00000 0.01027 0.01029 3.12600 D80 -0.01895 0.00019 0.00000 0.01293 0.01294 -0.00601 D81 0.42912 -0.00009 0.00000 0.01164 0.01163 0.44075 D82 -2.70554 0.00001 0.00000 0.01431 0.01428 -2.69126 D83 -0.00298 -0.00008 0.00000 -0.00566 -0.00563 -0.00862 D84 3.12958 -0.00003 0.00000 -0.00651 -0.00647 3.12311 D85 0.01328 -0.00006 0.00000 -0.00420 -0.00423 0.00905 D86 -3.12283 0.00002 0.00000 -0.00210 -0.00214 -3.12497 Item Value Threshold Converged? Maximum Force 0.005023 0.000450 NO RMS Force 0.000661 0.000300 NO Maximum Displacement 0.080298 0.001800 NO RMS Displacement 0.017202 0.001200 NO Predicted change in Energy=-2.397352D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.199338 1.401626 -0.260354 2 1 0 1.055857 2.491298 -0.176703 3 6 0 0.795122 0.735024 -1.415476 4 1 0 0.351934 1.286717 -2.258334 5 6 0 0.774767 -0.661923 -1.402386 6 1 0 0.322725 -1.219295 -2.236897 7 6 0 1.150992 -1.315532 -0.231946 8 1 0 0.981048 -2.399467 -0.126661 9 6 0 2.203126 -0.723336 0.647186 10 1 0 2.060823 -1.075293 1.703627 11 1 0 3.197104 -1.128583 0.307605 12 6 0 2.246631 0.798690 0.608887 13 1 0 2.171648 1.209784 1.650451 14 1 0 3.245860 1.128192 0.206855 15 6 0 -0.499923 -0.625244 0.980162 16 1 0 -0.148619 -1.281325 1.780794 17 6 0 -0.461915 0.782605 0.982445 18 1 0 -0.069125 1.415800 1.781824 19 6 0 -1.651682 -1.028176 0.125881 20 6 0 -1.590087 1.250684 0.130856 21 8 0 -2.145012 -2.094454 -0.204694 22 8 0 -2.024260 2.343295 -0.196944 23 8 0 -2.279630 0.129991 -0.373544 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102256 0.000000 3 C 1.393577 2.164957 0.000000 4 H 2.173298 2.505936 1.100542 0.000000 5 C 2.396399 3.394718 1.397156 2.169938 0.000000 6 H 3.397705 4.307015 2.171924 2.506274 1.100643 7 C 2.717736 3.808419 2.394194 3.393589 1.392365 8 H 3.809702 4.891593 3.394207 4.304389 2.165430 9 C 2.519262 3.511252 2.892035 3.988644 2.498946 10 H 3.276355 4.155257 3.822047 4.918997 3.387053 11 H 3.273469 4.233560 3.494504 4.529096 3.001593 12 C 1.488601 2.213598 2.491782 3.471168 2.888770 13 H 2.152525 2.495147 3.394132 4.312294 3.843745 14 H 2.116908 2.607927 2.965241 3.804878 3.449705 15 C 2.921399 3.670371 3.044102 3.856049 2.702354 16 H 3.630633 4.417605 3.895183 4.812478 3.371785 17 C 2.165063 2.562594 2.707846 3.379220 3.050158 18 H 2.404099 2.501621 3.381288 4.064091 3.894648 19 C 3.765824 4.450732 3.386961 3.880423 2.890916 20 C 2.820767 2.938492 2.888991 3.079119 3.406087 21 O 4.838424 5.592447 4.256328 4.678086 3.465793 22 O 3.358921 3.083738 3.467026 3.318431 4.280067 23 O 3.705818 4.091453 3.302391 3.437379 3.318883 6 7 8 9 10 6 H 0.000000 7 C 2.171432 0.000000 8 H 2.505851 1.102216 0.000000 9 C 3.478480 1.493505 2.213986 0.000000 10 H 4.309228 2.152196 2.503858 1.122582 0.000000 11 H 3.839892 2.124298 2.591262 1.125848 1.800792 12 C 3.983988 2.525343 3.517235 1.523129 2.178254 13 H 4.942713 3.310948 4.195516 2.178183 2.288381 14 H 4.475191 3.248508 4.205352 2.170101 2.915473 15 C 3.373295 2.161302 2.562460 2.725247 2.698771 16 H 4.045720 2.396097 2.482896 2.669668 2.220369 17 C 3.871360 2.911768 3.665766 3.079399 3.214979 18 H 4.821555 3.606125 4.393341 3.320608 3.278466 19 C 3.085049 2.839999 2.979175 3.901824 4.034129 20 C 3.919936 3.772348 4.472209 4.307183 4.605749 21 O 3.314435 3.386902 3.141873 4.638100 4.729632 22 O 4.728826 4.844633 5.615212 5.290328 5.655688 23 O 3.473458 3.725420 4.134142 4.676020 4.960532 11 12 13 14 15 11 H 0.000000 12 C 2.169919 0.000000 13 H 2.884919 1.122264 0.000000 14 H 2.259549 1.126348 1.801265 0.000000 15 C 3.791266 3.115926 3.309669 4.207545 0.000000 16 H 3.658891 3.381871 3.406795 4.450342 1.093099 17 C 4.182878 2.734232 2.750340 3.803756 1.408364 18 H 4.394936 2.668208 2.254056 3.681355 2.234751 19 C 4.853229 4.332156 4.685150 5.351859 1.489530 20 C 5.348771 3.892714 4.057277 4.838095 2.329997 21 O 5.452849 5.321534 5.743962 6.294149 2.503752 22 O 6.290560 4.612557 4.722643 5.423439 3.538560 23 O 5.660617 4.679676 5.007633 5.644847 2.360139 16 17 18 19 20 16 H 0.000000 17 C 2.235021 0.000000 18 H 2.698296 1.092807 0.000000 19 C 2.249893 2.329844 3.349575 0.000000 20 C 3.348312 1.488985 2.250841 2.279697 0.000000 21 O 2.930686 3.538302 4.536237 1.220493 3.407416 22 O 4.535123 2.503524 2.932289 3.407322 1.220556 23 O 3.342782 2.359809 3.344435 1.408934 1.409198 21 22 23 21 O 0.000000 22 O 4.439398 0.000000 23 O 2.234903 2.234975 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 1.301012 -1.350641 0.309842 2 1 0 1.142398 -2.437395 0.216157 3 6 0 0.841691 -0.677097 1.440072 4 1 0 0.339184 -1.220764 2.254385 5 6 0 0.848248 0.719991 1.427974 6 1 0 0.358120 1.285364 2.235155 7 6 0 1.305203 1.366958 0.282851 8 1 0 1.162066 2.453935 0.169386 9 6 0 2.396257 0.755540 -0.533437 10 1 0 2.323303 1.110575 -1.595896 11 1 0 3.375801 1.141935 -0.135035 12 6 0 2.408977 -0.767050 -0.494999 13 1 0 2.388078 -1.176201 -1.539813 14 1 0 3.376340 -1.115402 -0.035088 15 6 0 -0.283719 0.708275 -1.025846 16 1 0 0.126531 1.358014 -1.803278 17 6 0 -0.271951 -0.700038 -1.028067 18 1 0 0.155543 -1.340126 -1.803800 19 6 0 -1.476271 1.132340 -0.240552 20 6 0 -1.457076 -1.147271 -0.245419 21 8 0 -1.968287 2.207529 0.061926 22 8 0 -1.930218 -2.231699 0.054429 23 8 0 -2.154193 -0.014078 0.219059 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578164 0.8583266 0.6508600 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 468.6203473863 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: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\extended\opt ts endo am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 -0.003420 0.000129 -0.003928 Ang= -0.60 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) = -0.514654163875E-01 A.U. after 14 cycles NFock= 13 Conv=0.44D-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 -0.001213007 -0.000388780 -0.001550588 2 1 0.000153241 0.000008465 0.000256811 3 6 -0.000029846 0.000472246 -0.000104835 4 1 -0.000065948 0.000229384 0.000029108 5 6 0.000207993 0.000023282 -0.000238323 6 1 -0.000151554 0.000059672 0.000006176 7 6 0.001752090 0.001086111 0.001425738 8 1 0.000054958 0.000062800 0.000135944 9 6 -0.001254193 -0.001031427 -0.000759555 10 1 0.000129934 -0.000011190 -0.000036563 11 1 -0.000115800 -0.000002729 -0.000153150 12 6 0.000604303 -0.000638695 0.000693219 13 1 -0.000188575 0.000023323 0.000002125 14 1 0.000131389 -0.000019383 0.000167379 15 6 -0.000039237 0.000023509 0.000299507 16 1 -0.000027984 0.000048425 -0.000005043 17 6 -0.000059968 0.000086932 -0.000110824 18 1 0.000176919 -0.000021687 -0.000078836 19 6 0.000041884 0.000273983 0.000097441 20 6 -0.000083183 -0.000304594 0.000050458 21 8 0.000013425 -0.000044787 -0.000064483 22 8 -0.000017578 0.000049818 -0.000001357 23 8 -0.000019263 0.000015323 -0.000060349 ------------------------------------------------------------------- Cartesian Forces: Max 0.001752090 RMS 0.000478624 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001872063 RMS 0.000219298 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 11 12 13 14 15 19 20 21 22 23 24 25 26 28 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 --- -0.08594 -0.00295 0.00387 0.00804 0.00840 Eigenvalues --- 0.00900 0.01204 0.01628 0.01712 0.02120 Eigenvalues --- 0.02557 0.03028 0.03085 0.03440 0.03530 Eigenvalues --- 0.03604 0.03639 0.03780 0.03954 0.04036 Eigenvalues --- 0.04081 0.04252 0.04512 0.04864 0.05816 Eigenvalues --- 0.06184 0.06664 0.06820 0.07153 0.07490 Eigenvalues --- 0.08626 0.09490 0.09698 0.09858 0.10655 Eigenvalues --- 0.13568 0.15194 0.16964 0.17514 0.24246 Eigenvalues --- 0.28738 0.30004 0.30224 0.31719 0.32294 Eigenvalues --- 0.32363 0.32466 0.33635 0.33741 0.34822 Eigenvalues --- 0.35776 0.36281 0.36900 0.37154 0.38859 Eigenvalues --- 0.41382 0.42003 0.48725 0.60603 0.62056 Eigenvalues --- 0.75897 1.18746 1.19600 Eigenvectors required to have negative eigenvalues: R11 R4 R6 D33 D3 1 0.58298 0.54396 0.17363 0.12602 -0.12493 D30 D69 D65 D82 D4 1 0.12298 0.11972 -0.11943 -0.11833 -0.11501 RFO step: Lambda0=1.368462357D-07 Lambda=-3.00353562D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07731161 RMS(Int)= 0.00246291 Iteration 2 RMS(Cart)= 0.00348721 RMS(Int)= 0.00060017 Iteration 3 RMS(Cart)= 0.00000549 RMS(Int)= 0.00060016 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00060016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08296 0.00001 0.00000 0.00098 0.00098 2.08395 R2 2.63348 -0.00058 0.00000 -0.00501 -0.00487 2.62861 R3 2.81305 0.00104 0.00000 0.02082 0.02074 2.83379 R4 4.09138 -0.00016 0.00000 -0.03287 -0.03299 4.05838 R5 2.07972 0.00012 0.00000 0.00107 0.00107 2.08079 R6 2.64024 0.00006 0.00000 0.00108 0.00139 2.64163 R7 2.07991 0.00003 0.00000 -0.00017 -0.00017 2.07974 R8 2.63119 0.00060 0.00000 0.00713 0.00727 2.63845 R9 2.08289 -0.00006 0.00000 0.00178 0.00178 2.08467 R10 2.82231 -0.00187 0.00000 -0.03462 -0.03444 2.78788 R11 4.08427 0.00016 0.00000 0.02036 0.02019 4.10446 R12 2.12137 -0.00005 0.00000 -0.00047 -0.00047 2.12090 R13 2.12754 -0.00006 0.00000 0.00186 0.00186 2.12941 R14 2.87830 -0.00016 0.00000 -0.00209 -0.00192 2.87638 R15 2.12077 0.00002 0.00000 0.00072 0.00072 2.12149 R16 2.12849 0.00005 0.00000 -0.00165 -0.00165 2.12684 R17 2.06566 -0.00004 0.00000 -0.00186 -0.00186 2.06380 R18 2.66142 -0.00027 0.00000 0.00200 0.00124 2.66266 R19 2.81480 -0.00002 0.00000 -0.00427 -0.00433 2.81048 R20 2.06511 -0.00001 0.00000 0.00090 0.00090 2.06601 R21 2.81377 -0.00001 0.00000 0.00422 0.00409 2.81786 R22 2.30640 0.00005 0.00000 0.00073 0.00073 2.30712 R23 2.66250 -0.00006 0.00000 0.00034 0.00062 2.66312 R24 2.30652 0.00005 0.00000 0.00032 0.00032 2.30684 R25 2.66300 -0.00012 0.00000 -0.00277 -0.00253 2.66046 A1 2.09212 -0.00004 0.00000 0.00674 0.00677 2.09888 A2 2.03496 -0.00003 0.00000 -0.02630 -0.02572 2.00924 A3 1.71046 -0.00006 0.00000 0.00688 0.00740 1.71786 A4 2.08787 0.00009 0.00000 0.01921 0.01878 2.10665 A5 1.68754 0.00038 0.00000 0.00352 0.00333 1.69087 A6 1.65975 -0.00038 0.00000 -0.00969 -0.01056 1.64919 A7 2.10811 -0.00002 0.00000 -0.00343 -0.00314 2.10497 A8 2.06545 -0.00043 0.00000 -0.01448 -0.01505 2.05040 A9 2.09731 0.00044 0.00000 0.01800 0.01823 2.11554 A10 2.10042 -0.00014 0.00000 -0.00189 -0.00164 2.09878 A11 2.06382 0.00011 0.00000 -0.00008 -0.00063 2.06319 A12 2.10669 0.00002 0.00000 0.00189 0.00217 2.10886 A13 2.09471 -0.00003 0.00000 -0.00577 -0.00557 2.08914 A14 2.09328 0.00034 0.00000 0.00649 0.00579 2.09907 A15 1.68616 -0.00006 0.00000 0.01505 0.01498 1.70115 A16 2.02899 -0.00030 0.00000 -0.00256 -0.00204 2.02696 A17 1.71403 -0.00005 0.00000 -0.01238 -0.01171 1.70231 A18 1.65224 0.00009 0.00000 0.00186 0.00106 1.65330 A19 1.91807 -0.00003 0.00000 0.01361 0.01460 1.93267 A20 1.87726 -0.00003 0.00000 -0.00324 -0.00289 1.87437 A21 1.98400 0.00004 0.00000 -0.00961 -0.01185 1.97215 A22 1.85763 0.00001 0.00000 -0.00129 -0.00162 1.85601 A23 1.91833 0.00004 0.00000 0.00001 0.00038 1.91872 A24 1.90380 -0.00002 0.00000 0.00083 0.00177 1.90558 A25 1.98158 -0.00010 0.00000 0.00248 0.00003 1.98161 A26 1.92471 -0.00001 0.00000 -0.01428 -0.01376 1.91094 A27 1.87258 0.00009 0.00000 0.01066 0.01164 1.88422 A28 1.91856 0.00006 0.00000 0.00198 0.00267 1.92123 A29 1.90355 -0.00002 0.00000 -0.00137 -0.00069 1.90286 A30 1.85811 -0.00002 0.00000 0.00078 0.00045 1.85857 A31 1.54438 -0.00010 0.00000 0.00348 0.00414 1.54852 A32 1.87503 -0.00012 0.00000 0.00215 -0.00012 1.87491 A33 1.75442 0.00022 0.00000 -0.03739 -0.03598 1.71844 A34 2.20201 0.00010 0.00000 0.00431 0.00429 2.20630 A35 2.10159 0.00002 0.00000 0.00839 0.00818 2.10977 A36 1.86733 -0.00011 0.00000 0.00187 0.00174 1.86907 A37 1.88135 0.00002 0.00000 -0.00829 -0.01034 1.87101 A38 1.54923 0.00005 0.00000 0.00008 0.00110 1.55033 A39 1.73472 -0.00007 0.00000 0.03645 0.03723 1.77195 A40 2.20197 -0.00013 0.00000 -0.00308 -0.00332 2.19865 A41 1.86802 0.00008 0.00000 -0.00484 -0.00448 1.86355 A42 2.10429 0.00006 0.00000 -0.00463 -0.00500 2.09929 A43 2.35212 -0.00006 0.00000 -0.00099 -0.00086 2.35125 A44 1.90240 0.00013 0.00000 0.00207 0.00174 1.90414 A45 2.02861 -0.00007 0.00000 -0.00121 -0.00106 2.02755 A46 2.35255 -0.00003 0.00000 -0.00315 -0.00294 2.34961 A47 1.90229 0.00003 0.00000 0.00337 0.00294 1.90523 A48 2.02831 -0.00001 0.00000 -0.00017 0.00004 2.02835 A49 1.88469 -0.00014 0.00000 -0.00260 -0.00261 1.88208 D1 0.02289 -0.00012 0.00000 -0.01619 -0.01610 0.00679 D2 -2.95102 -0.00014 0.00000 -0.01855 -0.01813 -2.96915 D3 -2.71726 -0.00017 0.00000 -0.00925 -0.00976 -2.72702 D4 0.59202 -0.00019 0.00000 -0.01161 -0.01180 0.58022 D5 1.82472 0.00003 0.00000 -0.00417 -0.00347 1.82125 D6 -1.14919 0.00001 0.00000 -0.00653 -0.00551 -1.15470 D7 2.94163 -0.00008 0.00000 0.08652 0.08641 3.02804 D8 0.77982 -0.00009 0.00000 0.09312 0.09341 0.87323 D9 -1.23704 -0.00011 0.00000 0.09369 0.09366 -1.14338 D10 -0.58861 -0.00005 0.00000 0.08681 0.08706 -0.50155 D11 -2.75042 -0.00005 0.00000 0.09340 0.09406 -2.65636 D12 1.51591 -0.00007 0.00000 0.09398 0.09431 1.61022 D13 1.16851 0.00019 0.00000 0.08895 0.08822 1.25674 D14 -0.99330 0.00019 0.00000 0.09555 0.09523 -0.89808 D15 -3.01016 0.00017 0.00000 0.09612 0.09548 -2.91468 D16 3.10587 0.00023 0.00000 0.11008 0.11039 -3.06692 D17 -0.94671 0.00011 0.00000 0.10497 0.10501 -0.84170 D18 1.16161 0.00017 0.00000 0.10295 0.10330 1.26490 D19 0.98488 0.00020 0.00000 0.10073 0.10087 1.08575 D20 -3.06771 0.00008 0.00000 0.09562 0.09549 -2.97222 D21 -0.95939 0.00014 0.00000 0.09360 0.09378 -0.86561 D22 -1.12129 0.00011 0.00000 0.08232 0.08312 -1.03817 D23 1.10931 -0.00001 0.00000 0.07721 0.07774 1.18705 D24 -3.06556 0.00005 0.00000 0.07520 0.07603 -2.98952 D25 2.98277 -0.00012 0.00000 -0.03199 -0.03226 2.95051 D26 0.00753 -0.00007 0.00000 -0.03162 -0.03172 -0.02419 D27 0.00779 -0.00009 0.00000 -0.03224 -0.03216 -0.02437 D28 -2.96745 -0.00004 0.00000 -0.03186 -0.03162 -2.99908 D29 2.95588 -0.00007 0.00000 -0.00956 -0.00961 2.94627 D30 -0.58273 -0.00011 0.00000 -0.01542 -0.01524 -0.59796 D31 1.15001 0.00003 0.00000 -0.00279 -0.00357 1.14645 D32 -0.01874 -0.00001 0.00000 -0.00881 -0.00869 -0.02743 D33 2.72584 -0.00005 0.00000 -0.01466 -0.01432 2.71152 D34 -1.82461 0.00010 0.00000 -0.00204 -0.00265 -1.82726 D35 2.69283 0.00001 0.00000 0.09612 0.09589 2.78872 D36 -1.57494 -0.00001 0.00000 0.09992 0.10002 -1.47492 D37 0.53466 -0.00003 0.00000 0.09264 0.09289 0.62754 D38 -0.83133 0.00003 0.00000 0.08967 0.08958 -0.74175 D39 1.18408 0.00001 0.00000 0.09347 0.09372 1.27780 D40 -2.98951 -0.00002 0.00000 0.08619 0.08658 -2.90292 D41 0.94077 -0.00004 0.00000 0.07618 0.07654 1.01731 D42 2.95618 -0.00006 0.00000 0.07998 0.08068 3.03685 D43 -1.21741 -0.00009 0.00000 0.07270 0.07354 -1.14387 D44 3.03461 -0.00008 0.00000 0.08327 0.08358 3.11820 D45 -1.02115 -0.00003 0.00000 0.08963 0.08972 -0.93144 D46 0.92846 -0.00010 0.00000 0.07698 0.07710 1.00556 D47 0.91046 -0.00002 0.00000 0.08840 0.08847 0.99894 D48 3.13788 0.00002 0.00000 0.09476 0.09461 -3.05070 D49 -1.19569 -0.00004 0.00000 0.08211 0.08199 -1.11370 D50 -1.13851 0.00028 0.00000 0.09270 0.09226 -1.04625 D51 1.08891 0.00032 0.00000 0.09907 0.09840 1.18730 D52 3.03852 0.00026 0.00000 0.08642 0.08578 3.12430 D53 0.03619 -0.00006 0.00000 -0.12280 -0.12228 -0.08609 D54 2.20134 -0.00010 0.00000 -0.13822 -0.13825 2.06309 D55 -2.05077 -0.00010 0.00000 -0.13695 -0.13659 -2.18736 D56 -2.12185 -0.00007 0.00000 -0.13367 -0.13308 -2.25492 D57 0.04331 -0.00011 0.00000 -0.14909 -0.14905 -0.10574 D58 2.07438 -0.00011 0.00000 -0.14782 -0.14739 1.92699 D59 2.13083 -0.00010 0.00000 -0.13260 -0.13236 1.99847 D60 -1.98720 -0.00013 0.00000 -0.14802 -0.14833 -2.13553 D61 0.04387 -0.00013 0.00000 -0.14675 -0.14667 -0.10280 D62 0.02001 0.00025 0.00000 -0.10304 -0.10245 -0.08244 D63 -1.75882 0.00024 0.00000 -0.09491 -0.09396 -1.85278 D64 1.87205 0.00021 0.00000 -0.06738 -0.06665 1.80539 D65 1.78728 0.00007 0.00000 -0.09469 -0.09505 1.69224 D66 0.00846 0.00006 0.00000 -0.08656 -0.08656 -0.07810 D67 -2.64387 0.00003 0.00000 -0.05903 -0.05925 -2.70312 D68 -1.85135 0.00010 0.00000 -0.06255 -0.06263 -1.91398 D69 2.65301 0.00009 0.00000 -0.05442 -0.05415 2.59887 D70 0.00069 0.00006 0.00000 -0.02689 -0.02684 -0.02615 D71 1.20335 0.00001 0.00000 0.05753 0.05870 1.26205 D72 -1.95071 0.00003 0.00000 0.04420 0.04564 -1.90507 D73 -0.44539 -0.00001 0.00000 0.07403 0.07390 -0.37148 D74 2.68374 0.00001 0.00000 0.06069 0.06084 2.74458 D75 -3.12428 -0.00007 0.00000 0.04536 0.04484 -3.07944 D76 0.00485 -0.00005 0.00000 0.03202 0.03178 0.03662 D77 -1.20241 -0.00001 0.00000 0.02487 0.02360 -1.17882 D78 1.94876 -0.00004 0.00000 0.01742 0.01590 1.96465 D79 3.12600 -0.00002 0.00000 0.02087 0.02136 -3.13582 D80 -0.00601 -0.00006 0.00000 0.01343 0.01366 0.00765 D81 0.44075 0.00002 0.00000 0.04601 0.04624 0.48699 D82 -2.69126 -0.00002 0.00000 0.03857 0.03854 -2.65272 D83 -0.00862 0.00001 0.00000 -0.02352 -0.02305 -0.03167 D84 3.12311 0.00003 0.00000 -0.03407 -0.03340 3.08972 D85 0.00905 0.00002 0.00000 0.00672 0.00624 0.01529 D86 -3.12497 0.00000 0.00000 0.00086 0.00016 -3.12481 Item Value Threshold Converged? Maximum Force 0.001872 0.000450 NO RMS Force 0.000219 0.000300 YES Maximum Displacement 0.345325 0.001800 NO RMS Displacement 0.077342 0.001200 NO Predicted change in Energy=-1.148271D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.219655 1.401731 -0.247859 2 1 0 1.129641 2.495868 -0.143559 3 6 0 0.815819 0.773963 -1.421617 4 1 0 0.408929 1.360729 -2.259820 5 6 0 0.755190 -0.622609 -1.418233 6 1 0 0.274967 -1.158750 -2.250791 7 6 0 1.129639 -1.296702 -0.254279 8 1 0 0.919179 -2.375084 -0.155497 9 6 0 2.209413 -0.764514 0.598553 10 1 0 2.141824 -1.187991 1.635726 11 1 0 3.186548 -1.127831 0.170811 12 6 0 2.224598 0.756325 0.658936 13 1 0 2.053989 1.101894 1.713355 14 1 0 3.246019 1.125068 0.363259 15 6 0 -0.475727 -0.575424 1.018549 16 1 0 -0.071153 -1.182455 1.831291 17 6 0 -0.473215 0.831637 0.944360 18 1 0 -0.126108 1.515213 1.723791 19 6 0 -1.628230 -1.053704 0.209310 20 6 0 -1.606866 1.217744 0.055948 21 8 0 -2.120809 -2.146601 -0.021956 22 8 0 -2.055016 2.277933 -0.350666 23 8 0 -2.271561 0.054637 -0.376977 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102777 0.000000 3 C 1.391001 2.167227 0.000000 4 H 2.169550 2.507295 1.101108 0.000000 5 C 2.384000 3.389676 1.397891 2.182154 0.000000 6 H 3.385298 4.304316 2.171505 2.523055 1.100552 7 C 2.699942 3.794186 2.397669 3.406400 1.396210 8 H 3.789875 4.875512 3.395621 4.317967 2.166233 9 C 2.527579 3.513792 2.896567 3.991077 2.490447 10 H 3.332409 4.214403 3.867157 4.967312 3.401335 11 H 3.231507 4.178623 3.431181 4.451524 2.948187 12 C 1.499579 2.206568 2.512702 3.490142 2.894001 13 H 2.152296 2.499143 3.386540 4.308055 3.803634 14 H 2.134516 2.571967 3.035610 3.871067 3.525949 15 C 2.896075 3.655207 3.073003 3.908838 2.730437 16 H 3.559083 4.344192 3.898167 4.841018 3.399363 17 C 2.147604 2.553895 2.694955 3.365247 3.034081 18 H 2.389846 2.454707 3.366047 4.022349 3.901190 19 C 3.787957 4.508862 3.460299 4.009503 2.918121 20 C 2.848749 3.026859 2.872201 3.073541 3.337576 21 O 4.878565 5.668574 4.371788 4.869186 3.541682 22 O 3.391426 3.198817 3.413291 3.249178 4.177332 23 O 3.744319 4.193122 3.337757 3.526472 3.271712 6 7 8 9 10 6 H 0.000000 7 C 2.176133 0.000000 8 H 2.506937 1.103159 0.000000 9 C 3.466448 1.475282 2.197096 0.000000 10 H 4.311731 2.146732 2.472353 1.122332 0.000000 11 H 3.787138 2.107153 2.608271 1.126834 1.800290 12 C 3.991877 2.499563 3.489003 1.522113 2.177461 13 H 4.897947 3.237170 4.107284 2.179546 2.292884 14 H 4.569052 3.274964 4.234898 2.168049 2.861584 15 C 3.404761 2.171988 2.561820 2.724358 2.758209 16 H 4.096798 2.409264 2.520009 2.625890 2.221608 17 C 3.838021 2.921592 3.664902 3.140664 3.375695 18 H 4.807104 3.660127 4.445083 3.452242 3.529672 19 C 3.112120 2.807099 2.892823 3.868158 4.033114 20 C 3.809208 3.729227 4.397047 4.334484 4.726091 21 O 3.418084 3.367746 3.051486 4.587594 4.672995 22 O 4.566190 4.788459 5.525803 5.323801 5.794123 23 O 3.386487 3.661875 4.016643 4.658518 5.007301 11 12 13 14 15 11 H 0.000000 12 C 2.171095 0.000000 13 H 2.938334 1.122643 0.000000 14 H 2.261886 1.125477 1.801176 0.000000 15 C 3.799483 3.032264 3.113777 4.143968 0.000000 16 H 3.656883 3.225485 3.122241 4.299234 1.092115 17 C 4.222766 2.713914 2.655400 3.775775 1.409018 18 H 4.513437 2.689916 2.218955 3.657117 2.233912 19 C 4.815502 4.280497 4.524101 5.341260 1.487241 20 C 5.337764 3.905972 4.020233 4.863488 2.328418 21 O 5.407688 5.270024 5.567132 6.297226 2.501508 22 O 6.272572 4.652922 4.746280 5.471724 3.537026 23 O 5.611529 4.667004 4.916972 5.668991 2.359977 16 17 18 19 20 16 H 0.000000 17 C 2.237156 0.000000 18 H 2.700369 1.093285 0.000000 19 C 2.252085 2.329994 3.339066 0.000000 20 C 3.357263 1.491147 2.250074 2.276720 0.000000 21 O 2.926634 3.538111 4.520547 1.220877 3.404265 22 O 4.546530 2.504189 2.933565 3.405221 1.220727 23 O 3.353899 2.362987 3.339083 1.409265 1.407857 21 22 23 21 O 0.000000 22 O 4.437215 0.000000 23 O 2.234773 2.233972 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 1.337342 -1.365253 0.200208 2 1 0 1.245038 -2.448086 0.012941 3 6 0 0.872861 -0.817901 1.391656 4 1 0 0.414998 -1.458030 2.161743 5 6 0 0.823121 0.575985 1.484975 6 1 0 0.300885 1.057097 2.325818 7 6 0 1.267592 1.326755 0.394933 8 1 0 1.071218 2.411798 0.362120 9 6 0 2.389584 0.844078 -0.432483 10 1 0 2.383693 1.340991 -1.438799 11 1 0 3.343825 1.164707 0.073852 12 6 0 2.396598 -0.668691 -0.600737 13 1 0 2.282987 -0.936405 -1.685056 14 1 0 3.396930 -1.069342 -0.275911 15 6 0 -0.269019 0.716471 -1.013581 16 1 0 0.185252 1.375029 -1.756988 17 6 0 -0.281367 -0.692238 -1.040369 18 1 0 0.103858 -1.322636 -1.846268 19 6 0 -1.461578 1.149323 -0.237483 20 6 0 -1.466121 -1.127375 -0.246309 21 8 0 -1.958082 2.228644 0.043747 22 8 0 -1.944482 -2.208529 0.057754 23 8 0 -2.145281 0.009629 0.231211 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2572776 0.8595233 0.6530297 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 468.8272745022 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: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\extended\opt ts endo am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999739 -0.022812 -0.000461 -0.001158 Ang= -2.62 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) = -0.508713534037E-01 A.U. after 15 cycles NFock= 14 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 0.005611962 0.001731454 0.007173206 2 1 -0.000610373 -0.000038566 -0.000622257 3 6 0.000393752 -0.003032929 -0.000017085 4 1 -0.000177353 -0.001208357 0.000164639 5 6 0.000079401 -0.000485426 0.000642282 6 1 0.000227028 -0.000230929 0.000202482 7 6 -0.009829315 -0.005362974 -0.008093180 8 1 -0.000398813 -0.000265515 -0.000620852 9 6 0.007265670 0.005191371 0.004925827 10 1 -0.000069339 -0.000133165 0.000251811 11 1 0.000592601 0.000116996 0.000288133 12 6 -0.002603016 0.003200207 -0.003043219 13 1 0.000376488 -0.000145416 -0.000033145 14 1 -0.000584785 0.000328741 -0.000479043 15 6 0.000535797 -0.000032959 -0.001758664 16 1 -0.000666905 0.000122211 0.000583229 17 6 -0.000388389 -0.000278435 0.000262979 18 1 0.000241793 0.000228901 -0.000145911 19 6 -0.000790510 -0.001152611 0.000412151 20 6 0.000274130 0.001499415 -0.000473571 21 8 0.000621288 0.000142525 -0.000639052 22 8 -0.000132979 -0.000181812 0.000375041 23 8 0.000031866 -0.000012726 0.000644199 ------------------------------------------------------------------- Cartesian Forces: Max 0.009829315 RMS 0.002502857 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010714816 RMS 0.001165125 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 9 11 13 14 15 17 21 22 24 25 26 27 28 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 --- -0.08580 0.00111 0.00259 0.00801 0.00850 Eigenvalues --- 0.00938 0.01200 0.01624 0.01707 0.02125 Eigenvalues --- 0.02559 0.03022 0.03085 0.03444 0.03525 Eigenvalues --- 0.03601 0.03640 0.03780 0.03949 0.04044 Eigenvalues --- 0.04092 0.04264 0.04505 0.04871 0.05838 Eigenvalues --- 0.06230 0.06676 0.06827 0.07160 0.07514 Eigenvalues --- 0.08676 0.09487 0.09702 0.09881 0.10683 Eigenvalues --- 0.13571 0.15224 0.16969 0.17522 0.24263 Eigenvalues --- 0.29136 0.30002 0.30313 0.31739 0.32294 Eigenvalues --- 0.32364 0.32469 0.33633 0.33786 0.34854 Eigenvalues --- 0.35776 0.36295 0.37039 0.37234 0.38866 Eigenvalues --- 0.41373 0.42104 0.48795 0.60690 0.62109 Eigenvalues --- 0.75972 1.18745 1.19600 Eigenvectors required to have negative eigenvalues: R11 R4 R6 D33 D3 1 -0.58376 -0.54582 -0.17229 -0.12689 0.12438 D30 D69 D63 D82 D4 1 -0.12283 -0.12255 -0.12042 0.11663 0.11546 RFO step: Lambda0=5.162392615D-07 Lambda=-1.08458482D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03377979 RMS(Int)= 0.00045521 Iteration 2 RMS(Cart)= 0.00063992 RMS(Int)= 0.00010169 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00010169 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08395 -0.00005 0.00000 -0.00065 -0.00065 2.08330 R2 2.62861 0.00340 0.00000 0.00484 0.00486 2.63348 R3 2.83379 -0.00489 0.00000 -0.01741 -0.01745 2.81634 R4 4.05838 0.00039 0.00000 0.01969 0.01970 4.07808 R5 2.08079 -0.00070 0.00000 -0.00094 -0.00094 2.07986 R6 2.64163 -0.00041 0.00000 -0.00083 -0.00083 2.64081 R7 2.07974 -0.00014 0.00000 0.00008 0.00008 2.07983 R8 2.63845 -0.00320 0.00000 -0.00586 -0.00587 2.63258 R9 2.08467 0.00028 0.00000 -0.00179 -0.00179 2.08288 R10 2.78788 0.01071 0.00000 0.03093 0.03101 2.81889 R11 4.10446 -0.00009 0.00000 -0.01341 -0.01345 4.09101 R12 2.12090 0.00029 0.00000 -0.00030 -0.00030 2.12060 R13 2.12941 0.00037 0.00000 -0.00119 -0.00119 2.12822 R14 2.87638 0.00078 0.00000 0.00128 0.00133 2.87770 R15 2.12149 -0.00013 0.00000 -0.00001 -0.00001 2.12148 R16 2.12684 -0.00030 0.00000 0.00087 0.00087 2.12771 R17 2.06380 0.00012 0.00000 0.00119 0.00119 2.06499 R18 2.66266 0.00114 0.00000 0.00038 0.00028 2.66294 R19 2.81048 0.00005 0.00000 0.00236 0.00236 2.81284 R20 2.06601 0.00012 0.00000 -0.00019 -0.00019 2.06582 R21 2.81786 0.00012 0.00000 -0.00221 -0.00224 2.81562 R22 2.30712 -0.00026 0.00000 -0.00054 -0.00054 2.30658 R23 2.66312 0.00018 0.00000 -0.00015 -0.00010 2.66302 R24 2.30684 -0.00023 0.00000 -0.00036 -0.00036 2.30648 R25 2.66046 0.00046 0.00000 0.00146 0.00150 2.66196 A1 2.09888 0.00060 0.00000 -0.00489 -0.00495 2.09393 A2 2.00924 -0.00026 0.00000 0.01667 0.01678 2.02601 A3 1.71786 0.00002 0.00000 -0.00403 -0.00401 1.71385 A4 2.10665 -0.00036 0.00000 -0.01005 -0.01006 2.09659 A5 1.69087 -0.00186 0.00000 -0.00747 -0.00750 1.68337 A6 1.64919 0.00197 0.00000 0.00758 0.00739 1.65657 A7 2.10497 0.00000 0.00000 0.00149 0.00150 2.10648 A8 2.05040 0.00217 0.00000 0.01371 0.01368 2.06408 A9 2.11554 -0.00219 0.00000 -0.01573 -0.01573 2.09981 A10 2.09878 0.00073 0.00000 0.00177 0.00179 2.10057 A11 2.06319 -0.00068 0.00000 -0.00071 -0.00077 2.06242 A12 2.10886 -0.00007 0.00000 -0.00134 -0.00130 2.10756 A13 2.08914 0.00001 0.00000 0.00593 0.00596 2.09510 A14 2.09907 -0.00149 0.00000 -0.01095 -0.01103 2.08804 A15 1.70115 0.00034 0.00000 -0.00772 -0.00772 1.69342 A16 2.02696 0.00145 0.00000 0.00469 0.00475 2.03170 A17 1.70231 0.00032 0.00000 0.00660 0.00672 1.70903 A18 1.65330 -0.00061 0.00000 0.00215 0.00195 1.65526 A19 1.93267 0.00038 0.00000 -0.00978 -0.00962 1.92305 A20 1.87437 0.00022 0.00000 -0.00041 -0.00043 1.87394 A21 1.97215 -0.00050 0.00000 0.00864 0.00839 1.98055 A22 1.85601 -0.00015 0.00000 0.00249 0.00244 1.85845 A23 1.91872 -0.00009 0.00000 0.00075 0.00075 1.91947 A24 1.90558 0.00017 0.00000 -0.00198 -0.00181 1.90376 A25 1.98161 0.00059 0.00000 0.00189 0.00150 1.98312 A26 1.91094 -0.00013 0.00000 0.00816 0.00820 1.91915 A27 1.88422 -0.00050 0.00000 -0.00712 -0.00692 1.87730 A28 1.92123 -0.00022 0.00000 -0.00340 -0.00328 1.91794 A29 1.90286 0.00012 0.00000 0.00111 0.00120 1.90406 A30 1.85857 0.00011 0.00000 -0.00094 -0.00098 1.85759 A31 1.54852 0.00063 0.00000 0.00004 0.00011 1.54863 A32 1.87491 0.00048 0.00000 0.00641 0.00604 1.88095 A33 1.71844 -0.00110 0.00000 0.01162 0.01189 1.73033 A34 2.20630 -0.00054 0.00000 -0.00476 -0.00476 2.20154 A35 2.10977 -0.00012 0.00000 -0.00302 -0.00307 2.10669 A36 1.86907 0.00057 0.00000 -0.00032 -0.00042 1.86865 A37 1.87101 -0.00008 0.00000 0.00293 0.00267 1.87367 A38 1.55033 -0.00060 0.00000 -0.00582 -0.00564 1.54469 A39 1.77195 0.00070 0.00000 -0.00949 -0.00944 1.76250 A40 2.19865 0.00073 0.00000 0.00395 0.00387 2.20252 A41 1.86355 -0.00042 0.00000 0.00223 0.00231 1.86586 A42 2.09929 -0.00026 0.00000 0.00006 -0.00003 2.09926 A43 2.35125 0.00033 0.00000 0.00135 0.00135 2.35260 A44 1.90414 -0.00066 0.00000 -0.00169 -0.00175 1.90239 A45 2.02755 0.00033 0.00000 0.00059 0.00059 2.02814 A46 2.34961 0.00007 0.00000 0.00187 0.00190 2.35152 A47 1.90523 -0.00016 0.00000 -0.00191 -0.00201 1.90321 A48 2.02835 0.00009 0.00000 0.00003 0.00007 2.02842 A49 1.88208 0.00068 0.00000 0.00244 0.00242 1.88451 D1 0.00679 0.00048 0.00000 0.00693 0.00694 0.01374 D2 -2.96915 0.00082 0.00000 0.01202 0.01210 -2.95705 D3 -2.72702 0.00060 0.00000 -0.00179 -0.00187 -2.72889 D4 0.58022 0.00094 0.00000 0.00330 0.00329 0.58351 D5 1.82125 -0.00050 0.00000 -0.00390 -0.00379 1.81746 D6 -1.15470 -0.00016 0.00000 0.00119 0.00137 -1.15333 D7 3.02804 0.00033 0.00000 -0.03194 -0.03193 2.99611 D8 0.87323 0.00030 0.00000 -0.03502 -0.03496 0.83826 D9 -1.14338 0.00051 0.00000 -0.03432 -0.03431 -1.17768 D10 -0.50155 0.00041 0.00000 -0.02805 -0.02797 -0.52952 D11 -2.65636 0.00038 0.00000 -0.03113 -0.03101 -2.68737 D12 1.61022 0.00059 0.00000 -0.03044 -0.03035 1.57987 D13 1.25674 -0.00063 0.00000 -0.03410 -0.03421 1.22252 D14 -0.89808 -0.00066 0.00000 -0.03718 -0.03725 -0.93532 D15 -2.91468 -0.00045 0.00000 -0.03649 -0.03659 -2.95127 D16 -3.06692 -0.00094 0.00000 -0.05275 -0.05265 -3.11958 D17 -0.84170 -0.00040 0.00000 -0.05010 -0.05008 -0.89178 D18 1.26490 -0.00074 0.00000 -0.05228 -0.05219 1.21272 D19 1.08575 -0.00110 0.00000 -0.04486 -0.04477 1.04098 D20 -2.97222 -0.00057 0.00000 -0.04221 -0.04219 -3.01441 D21 -0.86561 -0.00090 0.00000 -0.04438 -0.04430 -0.90991 D22 -1.03817 -0.00080 0.00000 -0.03479 -0.03462 -1.07279 D23 1.18705 -0.00027 0.00000 -0.03214 -0.03204 1.15501 D24 -2.98952 -0.00060 0.00000 -0.03432 -0.03416 -3.02368 D25 2.95051 0.00027 0.00000 0.01354 0.01350 2.96401 D26 -0.02419 0.00038 0.00000 0.01552 0.01549 -0.00871 D27 -0.02437 0.00039 0.00000 0.01691 0.01692 -0.00745 D28 -2.99908 0.00050 0.00000 0.01888 0.01891 -2.98017 D29 2.94627 0.00023 0.00000 0.00429 0.00431 2.95059 D30 -0.59796 0.00050 0.00000 0.00445 0.00447 -0.59349 D31 1.14645 -0.00036 0.00000 -0.00033 -0.00044 1.14601 D32 -0.02743 0.00026 0.00000 0.00597 0.00600 -0.02143 D33 2.71152 0.00053 0.00000 0.00613 0.00616 2.71768 D34 -1.82726 -0.00033 0.00000 0.00134 0.00125 -1.82600 D35 2.78872 0.00004 0.00000 -0.03143 -0.03143 2.75729 D36 -1.47492 0.00019 0.00000 -0.03388 -0.03383 -1.50875 D37 0.62754 0.00024 0.00000 -0.03133 -0.03122 0.59632 D38 -0.74175 0.00000 0.00000 -0.03083 -0.03083 -0.77258 D39 1.27780 0.00015 0.00000 -0.03328 -0.03324 1.24456 D40 -2.90292 0.00021 0.00000 -0.03073 -0.03062 -2.93355 D41 1.01731 0.00031 0.00000 -0.02145 -0.02136 0.99594 D42 3.03685 0.00046 0.00000 -0.02390 -0.02377 3.01309 D43 -1.14387 0.00051 0.00000 -0.02135 -0.02115 -1.16502 D44 3.11820 0.00030 0.00000 -0.03181 -0.03176 3.08644 D45 -0.93144 0.00007 0.00000 -0.03551 -0.03549 -0.96693 D46 1.00556 0.00039 0.00000 -0.02950 -0.02946 0.97611 D47 0.99894 0.00014 0.00000 -0.03769 -0.03766 0.96127 D48 -3.05070 -0.00009 0.00000 -0.04138 -0.04140 -3.09209 D49 -1.11370 0.00022 0.00000 -0.03537 -0.03536 -1.14906 D50 -1.04625 -0.00128 0.00000 -0.04396 -0.04400 -1.09025 D51 1.18730 -0.00151 0.00000 -0.04765 -0.04774 1.13956 D52 3.12430 -0.00120 0.00000 -0.04164 -0.04170 3.08260 D53 -0.08609 0.00022 0.00000 0.04162 0.04178 -0.04432 D54 2.06309 0.00031 0.00000 0.05107 0.05110 2.11419 D55 -2.18736 0.00039 0.00000 0.04866 0.04875 -2.13861 D56 -2.25492 0.00016 0.00000 0.04756 0.04769 -2.20723 D57 -0.10574 0.00025 0.00000 0.05700 0.05701 -0.04873 D58 1.92699 0.00032 0.00000 0.05459 0.05466 1.98165 D59 1.99847 0.00029 0.00000 0.04527 0.04537 2.04384 D60 -2.13553 0.00038 0.00000 0.05472 0.05469 -2.08085 D61 -0.10280 0.00045 0.00000 0.05231 0.05234 -0.05046 D62 -0.08244 -0.00137 0.00000 0.03960 0.03983 -0.04262 D63 -1.85278 -0.00085 0.00000 0.04311 0.04334 -1.80944 D64 1.80539 -0.00079 0.00000 0.03108 0.03127 1.83666 D65 1.69224 -0.00039 0.00000 0.04264 0.04263 1.73487 D66 -0.07810 0.00013 0.00000 0.04615 0.04615 -0.03196 D67 -2.70312 0.00019 0.00000 0.03412 0.03408 -2.66904 D68 -1.91398 -0.00056 0.00000 0.02412 0.02418 -1.88980 D69 2.59887 -0.00004 0.00000 0.02763 0.02769 2.62656 D70 -0.02615 0.00002 0.00000 0.01559 0.01562 -0.01052 D71 1.26205 -0.00048 0.00000 -0.04458 -0.04440 1.21765 D72 -1.90507 -0.00035 0.00000 -0.03112 -0.03089 -1.93596 D73 -0.37148 -0.00053 0.00000 -0.05113 -0.05115 -0.42264 D74 2.74458 -0.00040 0.00000 -0.03767 -0.03764 2.70694 D75 -3.07944 -0.00022 0.00000 -0.03323 -0.03331 -3.11275 D76 0.03662 -0.00010 0.00000 -0.01977 -0.01980 0.01682 D77 -1.17882 -0.00006 0.00000 -0.01492 -0.01511 -1.19393 D78 1.96465 0.00010 0.00000 -0.00659 -0.00682 1.95783 D79 -3.13582 -0.00011 0.00000 -0.01502 -0.01497 3.13239 D80 0.00765 0.00004 0.00000 -0.00670 -0.00668 0.00097 D81 0.48699 -0.00042 0.00000 -0.02756 -0.02751 0.45949 D82 -2.65272 -0.00026 0.00000 -0.01924 -0.01921 -2.67193 D83 -0.03167 0.00012 0.00000 0.01542 0.01550 -0.01617 D84 3.08972 0.00023 0.00000 0.02610 0.02620 3.11592 D85 0.01529 -0.00010 0.00000 -0.00562 -0.00570 0.00959 D86 -3.12481 0.00002 0.00000 0.00098 0.00087 -3.12394 Item Value Threshold Converged? Maximum Force 0.010715 0.000450 NO RMS Force 0.001165 0.000300 NO Maximum Displacement 0.179116 0.001800 NO RMS Displacement 0.033742 0.001200 NO Predicted change in Energy=-5.955552D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.216959 1.402283 -0.250272 2 1 0 1.100899 2.494937 -0.160847 3 6 0 0.810287 0.751849 -1.413718 4 1 0 0.383917 1.319347 -2.254849 5 6 0 0.761992 -0.644761 -1.408662 6 1 0 0.291177 -1.188008 -2.242046 7 6 0 1.133480 -1.311408 -0.243194 8 1 0 0.938688 -2.391277 -0.139235 9 6 0 2.212069 -0.745875 0.618180 10 1 0 2.120282 -1.142415 1.663938 11 1 0 3.194649 -1.123907 0.218224 12 6 0 2.235936 0.776606 0.639299 13 1 0 2.104915 1.146092 1.691264 14 1 0 3.248361 1.133849 0.300023 15 6 0 -0.487579 -0.594832 0.999924 16 1 0 -0.109169 -1.220594 1.811906 17 6 0 -0.470657 0.813640 0.959081 18 1 0 -0.102415 1.477895 1.745347 19 6 0 -1.638497 -1.042147 0.168721 20 6 0 -1.604276 1.235530 0.089081 21 8 0 -2.123618 -2.125205 -0.116740 22 8 0 -2.051253 2.310145 -0.278517 23 8 0 -2.279424 0.089333 -0.374274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102433 0.000000 3 C 1.393575 2.166217 0.000000 4 H 2.172364 2.506176 1.100612 0.000000 5 C 2.395673 3.395527 1.397454 2.171796 0.000000 6 H 3.396151 4.307101 2.172245 2.509103 1.100596 7 C 2.714984 3.807375 2.394079 3.395508 1.393104 8 H 3.805372 4.888953 3.394118 4.307241 2.166329 9 C 2.521713 3.513466 2.887349 3.982660 2.494200 10 H 3.309936 4.195153 3.843994 4.942886 3.396097 11 H 3.242280 4.198037 3.444834 4.470548 2.965495 12 C 1.490342 2.209344 2.499593 3.478596 2.896021 13 H 2.150270 2.501548 3.387093 4.308556 3.823629 14 H 2.121668 2.583903 3.004503 3.842763 3.502155 15 C 2.908076 3.662966 3.053469 3.875194 2.713891 16 H 3.590359 4.377349 3.891090 4.820055 3.385641 17 C 2.158028 2.559450 2.697186 3.363834 3.041803 18 H 2.393525 2.473037 3.367471 4.032769 3.898800 19 C 3.782119 4.485963 3.423314 3.942144 2.899724 20 C 2.846461 2.994418 2.884870 3.074727 3.373123 21 O 4.860088 5.634285 4.308990 4.766989 3.491063 22 O 3.392083 3.159756 3.450418 3.289015 4.233562 23 O 3.736832 4.154403 3.326513 3.484664 3.295310 6 7 8 9 10 6 H 0.000000 7 C 2.172582 0.000000 8 H 2.507776 1.102210 0.000000 9 C 3.473643 1.491692 2.214164 0.000000 10 H 4.313283 2.153946 2.491435 1.122175 0.000000 11 H 3.806203 2.120491 2.612157 1.126205 1.801304 12 C 3.992987 2.520715 3.510619 1.522815 2.178509 13 H 4.920223 3.274923 4.150155 2.177736 2.288722 14 H 4.538510 3.278275 4.237221 2.169905 2.883436 15 C 3.386545 2.164868 2.561080 2.730685 2.746215 16 H 4.073802 2.403302 2.505086 2.653015 2.235723 17 C 3.851519 2.921395 3.669338 3.121749 3.322037 18 H 4.812615 3.641695 4.427870 3.401837 3.437009 19 C 3.091394 2.815321 2.925214 3.888014 4.046498 20 C 3.860109 3.754013 4.435372 4.332483 4.691176 21 O 3.350597 3.359605 3.073926 4.608779 4.706100 22 O 4.645375 4.822803 5.573376 5.321583 5.752826 23 O 3.424641 3.691500 4.070002 4.675045 5.002891 11 12 13 14 15 11 H 0.000000 12 C 2.169882 0.000000 13 H 2.917236 1.122638 0.000000 14 H 2.259875 1.125938 1.800880 0.000000 15 C 3.801287 3.070574 3.198405 4.175578 0.000000 16 H 3.669386 3.295958 3.243136 4.370607 1.092743 17 C 4.211582 2.725670 2.698182 3.790513 1.409165 18 H 4.469017 2.680118 2.232784 3.665383 2.236114 19 C 4.834092 4.305873 4.595613 5.351036 1.488490 20 C 5.349141 3.906479 4.041422 4.858285 2.329565 21 O 5.422063 5.291296 5.643647 6.297086 2.503118 22 O 6.289592 4.644795 4.744343 5.459331 3.538132 23 O 5.638128 4.678477 4.960405 5.665872 2.359493 16 17 18 19 20 16 H 0.000000 17 C 2.235193 0.000000 18 H 2.699318 1.093184 0.000000 19 C 2.251832 2.330765 3.346029 0.000000 20 C 3.352017 1.489962 2.248898 2.279326 0.000000 21 O 2.931893 3.539277 4.531551 1.220592 3.406849 22 O 4.539568 2.503890 2.930296 3.407088 1.220538 23 O 3.347431 2.360952 3.340698 1.409211 1.408649 21 22 23 21 O 0.000000 22 O 4.438890 0.000000 23 O 2.234900 2.234556 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 1.322918 -1.363639 0.256114 2 1 0 1.194742 -2.450462 0.122901 3 6 0 0.859109 -0.744812 1.415418 4 1 0 0.374975 -1.332033 2.210486 5 6 0 0.833677 0.651846 1.455162 6 1 0 0.323513 1.175640 2.277770 7 6 0 1.283683 1.349865 0.336680 8 1 0 1.112741 2.435923 0.258427 9 6 0 2.401779 0.793751 -0.479252 10 1 0 2.377989 1.226261 -1.514455 11 1 0 3.365118 1.140537 -0.010153 12 6 0 2.402339 -0.727382 -0.550822 13 1 0 2.327426 -1.059438 -1.620608 14 1 0 3.387200 -1.113878 -0.165588 15 6 0 -0.272856 0.704198 -1.022347 16 1 0 0.162632 1.349543 -1.789138 17 6 0 -0.281032 -0.704929 -1.028615 18 1 0 0.122033 -1.349352 -1.814305 19 6 0 -1.463276 1.144483 -0.244754 20 6 0 -1.470455 -1.134828 -0.240931 21 8 0 -1.946838 2.226090 0.048742 22 8 0 -1.955495 -2.212768 0.063200 23 8 0 -2.153127 0.007420 0.221151 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2579057 0.8579424 0.6508407 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 468.6159346090 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: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\extended\opt ts endo am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999914 0.012859 0.000392 0.002426 Ang= 1.50 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) = -0.514500988623E-01 A.U. after 15 cycles NFock= 14 Conv=0.36D-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 -0.000483434 -0.000183067 -0.000363820 2 1 -0.000123219 0.000006929 -0.000124620 3 6 0.000070536 -0.000344381 0.000083636 4 1 0.000019111 0.000031389 -0.000014304 5 6 -0.000065059 0.000494062 0.000069066 6 1 0.000032994 0.000052203 -0.000028995 7 6 0.000647745 0.000491839 0.000763326 8 1 0.000107740 0.000001409 0.000038791 9 6 -0.000648686 -0.000361760 -0.000543881 10 1 -0.000098064 0.000017909 -0.000013408 11 1 -0.000032717 -0.000058758 0.000067901 12 6 0.000149850 -0.000078006 0.000217351 13 1 0.000101957 0.000060995 0.000021731 14 1 0.000017746 -0.000039924 -0.000072330 15 6 0.000285045 0.000191654 -0.000353899 16 1 -0.000261374 0.000029204 0.000111329 17 6 0.000057119 -0.000381244 0.000097994 18 1 0.000166539 -0.000148410 -0.000004558 19 6 0.000011101 0.000203025 0.000059144 20 6 0.000078587 0.000050319 0.000015850 21 8 0.000106199 -0.000052794 -0.000129296 22 8 -0.000026425 0.000024608 0.000026256 23 8 -0.000113292 -0.000007202 0.000076735 ------------------------------------------------------------------- Cartesian Forces: Max 0.000763326 RMS 0.000230935 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000960592 RMS 0.000112314 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 9 11 12 13 14 15 17 18 19 20 21 22 23 24 25 26 27 28 30 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 --- -0.08543 0.00003 0.00379 0.00695 0.00923 Eigenvalues --- 0.00942 0.01196 0.01628 0.01703 0.02130 Eigenvalues --- 0.02561 0.03027 0.03085 0.03447 0.03522 Eigenvalues --- 0.03603 0.03634 0.03781 0.03953 0.04053 Eigenvalues --- 0.04090 0.04259 0.04517 0.04879 0.05831 Eigenvalues --- 0.06262 0.06680 0.06835 0.07164 0.07518 Eigenvalues --- 0.08680 0.09483 0.09700 0.09893 0.10690 Eigenvalues --- 0.13575 0.15230 0.16970 0.17561 0.24288 Eigenvalues --- 0.29319 0.30005 0.30335 0.31740 0.32294 Eigenvalues --- 0.32365 0.32495 0.33636 0.33805 0.34899 Eigenvalues --- 0.35784 0.36298 0.37090 0.37316 0.38910 Eigenvalues --- 0.41380 0.42112 0.48960 0.60715 0.62306 Eigenvalues --- 0.76025 1.18746 1.19602 Eigenvectors required to have negative eigenvalues: R11 R4 R6 D33 D3 1 0.57979 0.54938 0.17203 0.12550 -0.12395 D69 D30 D63 D82 D4 1 0.12362 0.12199 0.12158 -0.12021 -0.11563 RFO step: Lambda0=7.967523834D-07 Lambda=-4.04630415D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09955293 RMS(Int)= 0.00403839 Iteration 2 RMS(Cart)= 0.00561724 RMS(Int)= 0.00115809 Iteration 3 RMS(Cart)= 0.00001370 RMS(Int)= 0.00115805 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00115805 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08330 0.00001 0.00000 0.00050 0.00050 2.08379 R2 2.63348 -0.00029 0.00000 -0.00704 -0.00665 2.62683 R3 2.81634 0.00023 0.00000 0.00239 0.00267 2.81901 R4 4.07808 -0.00014 0.00000 0.02923 0.02904 4.10712 R5 2.07986 0.00002 0.00000 0.00045 0.00045 2.08031 R6 2.64081 -0.00049 0.00000 -0.00439 -0.00340 2.63741 R7 2.07983 -0.00002 0.00000 0.00009 0.00009 2.07992 R8 2.63258 0.00013 0.00000 0.00062 0.00116 2.63375 R9 2.08288 -0.00002 0.00000 0.00164 0.00164 2.08451 R10 2.81889 -0.00096 0.00000 -0.02271 -0.02293 2.79596 R11 4.09101 -0.00019 0.00000 -0.00451 -0.00497 4.08604 R12 2.12060 -0.00001 0.00000 0.00215 0.00215 2.12275 R13 2.12822 -0.00003 0.00000 -0.00029 -0.00029 2.12793 R14 2.87770 -0.00006 0.00000 0.00172 0.00178 2.87948 R15 2.12148 0.00003 0.00000 -0.00148 -0.00148 2.11999 R16 2.12771 0.00003 0.00000 0.00100 0.00100 2.12871 R17 2.06499 -0.00002 0.00000 0.00033 0.00033 2.06532 R18 2.66294 -0.00040 0.00000 -0.00873 -0.01031 2.65262 R19 2.81284 -0.00004 0.00000 0.00406 0.00377 2.81661 R20 2.06582 -0.00004 0.00000 -0.00246 -0.00246 2.06335 R21 2.81562 -0.00002 0.00000 -0.00364 -0.00368 2.81194 R22 2.30658 0.00003 0.00000 0.00007 0.00007 2.30665 R23 2.66302 -0.00003 0.00000 -0.00274 -0.00236 2.66066 R24 2.30648 0.00002 0.00000 0.00027 0.00027 2.30675 R25 2.66196 -0.00004 0.00000 0.00107 0.00160 2.66356 A1 2.09393 -0.00005 0.00000 -0.00466 -0.00429 2.08964 A2 2.02601 0.00005 0.00000 0.00751 0.00814 2.03416 A3 1.71385 0.00002 0.00000 -0.00331 -0.00199 1.71186 A4 2.09659 0.00000 0.00000 -0.00808 -0.00902 2.08757 A5 1.68337 0.00010 0.00000 0.02308 0.02234 1.70571 A6 1.65657 -0.00011 0.00000 -0.00702 -0.00789 1.64869 A7 2.10648 0.00002 0.00000 0.00369 0.00429 2.11076 A8 2.06408 -0.00010 0.00000 -0.00768 -0.00887 2.05520 A9 2.09981 0.00007 0.00000 0.00535 0.00583 2.10564 A10 2.10057 -0.00011 0.00000 -0.00361 -0.00316 2.09741 A11 2.06242 0.00010 0.00000 0.00501 0.00390 2.06632 A12 2.10756 0.00001 0.00000 -0.00073 -0.00019 2.10737 A13 2.09510 0.00002 0.00000 -0.00778 -0.00755 2.08755 A14 2.08804 0.00008 0.00000 0.02229 0.02136 2.10940 A15 1.69342 -0.00006 0.00000 -0.01875 -0.01928 1.67415 A16 2.03170 -0.00010 0.00000 -0.00856 -0.00777 2.02393 A17 1.70903 -0.00001 0.00000 0.00524 0.00665 1.71569 A18 1.65526 0.00009 0.00000 -0.00086 -0.00218 1.65308 A19 1.92305 -0.00004 0.00000 -0.00391 -0.00277 1.92028 A20 1.87394 -0.00003 0.00000 0.00647 0.00775 1.88169 A21 1.98055 0.00005 0.00000 0.00618 0.00221 1.98275 A22 1.85845 0.00001 0.00000 -0.00330 -0.00389 1.85455 A23 1.91947 0.00002 0.00000 -0.00483 -0.00397 1.91550 A24 1.90376 0.00000 0.00000 -0.00091 0.00056 1.90432 A25 1.98312 -0.00013 0.00000 -0.00555 -0.00925 1.97387 A26 1.91915 0.00005 0.00000 0.00819 0.00952 1.92866 A27 1.87730 0.00004 0.00000 -0.00369 -0.00280 1.87451 A28 1.91794 0.00005 0.00000 0.00254 0.00329 1.92124 A29 1.90406 0.00003 0.00000 -0.00219 -0.00078 1.90328 A30 1.85759 -0.00003 0.00000 0.00085 0.00030 1.85789 A31 1.54863 0.00001 0.00000 -0.00799 -0.00584 1.54279 A32 1.88095 -0.00002 0.00000 -0.01297 -0.01770 1.86325 A33 1.73033 0.00004 0.00000 0.04724 0.04925 1.77957 A34 2.20154 0.00002 0.00000 0.00208 0.00203 2.20358 A35 2.10669 -0.00001 0.00000 -0.00922 -0.00970 2.09699 A36 1.86865 -0.00002 0.00000 -0.00386 -0.00331 1.86534 A37 1.87367 0.00002 0.00000 0.01480 0.00989 1.88357 A38 1.54469 0.00008 0.00000 0.01779 0.01959 1.56428 A39 1.76250 -0.00012 0.00000 -0.07145 -0.06863 1.69387 A40 2.20252 -0.00006 0.00000 -0.00541 -0.00544 2.19708 A41 1.86586 0.00008 0.00000 0.00510 0.00501 1.87087 A42 2.09926 -0.00001 0.00000 0.01698 0.01679 2.11605 A43 2.35260 -0.00006 0.00000 -0.00355 -0.00317 2.34944 A44 1.90239 0.00006 0.00000 0.00277 0.00199 1.90437 A45 2.02814 0.00000 0.00000 0.00078 0.00118 2.02932 A46 2.35152 -0.00001 0.00000 0.00080 0.00101 2.35253 A47 1.90321 0.00000 0.00000 -0.00059 -0.00104 1.90217 A48 2.02842 0.00001 0.00000 -0.00025 -0.00001 2.02841 A49 1.88451 -0.00012 0.00000 -0.00291 -0.00293 1.88158 D1 0.01374 -0.00002 0.00000 0.01001 0.01003 0.02377 D2 -2.95705 -0.00003 0.00000 0.00051 0.00111 -2.95594 D3 -2.72889 -0.00002 0.00000 0.02326 0.02261 -2.70628 D4 0.58351 -0.00004 0.00000 0.01376 0.01368 0.59720 D5 1.81746 0.00005 0.00000 0.01921 0.02040 1.83786 D6 -1.15333 0.00004 0.00000 0.00971 0.01148 -1.14185 D7 2.99611 -0.00003 0.00000 -0.10124 -0.10168 2.89443 D8 0.83826 -0.00004 0.00000 -0.10681 -0.10652 0.73174 D9 -1.17768 -0.00005 0.00000 -0.11007 -0.11032 -1.28801 D10 -0.52952 -0.00005 0.00000 -0.11651 -0.11645 -0.64597 D11 -2.68737 -0.00006 0.00000 -0.12209 -0.12130 -2.80866 D12 1.57987 -0.00007 0.00000 -0.12535 -0.12510 1.45477 D13 1.22252 -0.00001 0.00000 -0.09528 -0.09682 1.12570 D14 -0.93532 -0.00001 0.00000 -0.10085 -0.10166 -1.03699 D15 -2.95127 -0.00002 0.00000 -0.10411 -0.10546 -3.05673 D16 -3.11958 -0.00007 0.00000 -0.13056 -0.13055 3.03306 D17 -0.89178 -0.00011 0.00000 -0.12660 -0.12652 -1.01830 D18 1.21272 -0.00011 0.00000 -0.11153 -0.11127 1.10145 D19 1.04098 -0.00005 0.00000 -0.13052 -0.13110 0.90988 D20 -3.01441 -0.00008 0.00000 -0.12656 -0.12707 -3.14148 D21 -0.90991 -0.00009 0.00000 -0.11149 -0.11182 -1.02173 D22 -1.07279 -0.00004 0.00000 -0.12488 -0.12415 -1.19694 D23 1.15501 -0.00008 0.00000 -0.12092 -0.12012 1.03489 D24 -3.02368 -0.00009 0.00000 -0.10585 -0.10487 -3.12855 D25 2.96401 0.00001 0.00000 0.03429 0.03373 2.99774 D26 -0.00871 -0.00001 0.00000 0.02995 0.03003 0.02132 D27 -0.00745 0.00000 0.00000 0.02499 0.02499 0.01754 D28 -2.98017 -0.00002 0.00000 0.02065 0.02128 -2.95888 D29 2.95059 -0.00002 0.00000 0.00762 0.00707 2.95766 D30 -0.59349 -0.00006 0.00000 0.02245 0.02279 -0.57070 D31 1.14601 0.00003 0.00000 0.01517 0.01298 1.15899 D32 -0.02143 -0.00003 0.00000 0.00355 0.00364 -0.01779 D33 2.71768 -0.00007 0.00000 0.01838 0.01936 2.73704 D34 -1.82600 0.00002 0.00000 0.01110 0.00956 -1.81645 D35 2.75729 -0.00002 0.00000 -0.12940 -0.13044 2.62684 D36 -1.50875 -0.00005 0.00000 -0.13175 -0.13221 -1.64096 D37 0.59632 -0.00005 0.00000 -0.12459 -0.12472 0.47160 D38 -0.77258 -0.00004 0.00000 -0.11526 -0.11554 -0.88812 D39 1.24456 -0.00006 0.00000 -0.11760 -0.11730 1.12726 D40 -2.93355 -0.00006 0.00000 -0.11044 -0.10981 -3.04336 D41 0.99594 -0.00002 0.00000 -0.11137 -0.11059 0.88535 D42 3.01309 -0.00005 0.00000 -0.11371 -0.11236 2.90073 D43 -1.16502 -0.00005 0.00000 -0.10655 -0.10487 -1.26989 D44 3.08644 -0.00005 0.00000 -0.13118 -0.13082 2.95562 D45 -0.96693 -0.00003 0.00000 -0.13491 -0.13450 -1.10143 D46 0.97611 -0.00004 0.00000 -0.12376 -0.12375 0.85236 D47 0.96127 -0.00005 0.00000 -0.11984 -0.11991 0.84136 D48 -3.09209 -0.00003 0.00000 -0.12356 -0.12360 3.06749 D49 -1.14906 -0.00004 0.00000 -0.11242 -0.11285 -1.26191 D50 -1.09025 0.00004 0.00000 -0.11178 -0.11263 -1.20288 D51 1.13956 0.00006 0.00000 -0.11551 -0.11632 1.02325 D52 3.08260 0.00005 0.00000 -0.10437 -0.10556 2.97704 D53 -0.04432 0.00003 0.00000 0.15845 0.15812 0.11381 D54 2.11419 0.00003 0.00000 0.16710 0.16638 2.28057 D55 -2.13861 0.00004 0.00000 0.16830 0.16816 -1.97045 D56 -2.20723 0.00003 0.00000 0.16277 0.16319 -2.04404 D57 -0.04873 0.00004 0.00000 0.17142 0.17145 0.12271 D58 1.98165 0.00004 0.00000 0.17262 0.17323 2.15488 D59 2.04384 0.00001 0.00000 0.17000 0.16979 2.21363 D60 -2.08085 0.00002 0.00000 0.17866 0.17805 -1.90279 D61 -0.05046 0.00002 0.00000 0.17986 0.17983 0.12937 D62 -0.04262 0.00017 0.00000 0.15561 0.15491 0.11230 D63 -1.80944 0.00009 0.00000 0.12262 0.12349 -1.68595 D64 1.83666 0.00007 0.00000 0.08337 0.08377 1.92043 D65 1.73487 0.00017 0.00000 0.13545 0.13383 1.86870 D66 -0.03196 0.00008 0.00000 0.10246 0.10241 0.07045 D67 -2.66904 0.00007 0.00000 0.06321 0.06269 -2.60635 D68 -1.88980 0.00014 0.00000 0.10930 0.10817 -1.78163 D69 2.62656 0.00006 0.00000 0.07630 0.07675 2.70331 D70 -0.01052 0.00004 0.00000 0.03705 0.03703 0.02651 D71 1.21765 -0.00006 0.00000 -0.03699 -0.03419 1.18347 D72 -1.93596 -0.00004 0.00000 -0.03739 -0.03399 -1.96995 D73 -0.42264 -0.00009 0.00000 -0.05434 -0.05477 -0.47740 D74 2.70694 -0.00007 0.00000 -0.05474 -0.05457 2.65237 D75 -3.11275 -0.00008 0.00000 -0.03356 -0.03475 3.13568 D76 0.01682 -0.00006 0.00000 -0.03396 -0.03455 -0.01773 D77 -1.19393 -0.00003 0.00000 -0.04445 -0.04694 -1.24087 D78 1.95783 -0.00002 0.00000 -0.03981 -0.04287 1.91496 D79 3.13239 -0.00002 0.00000 -0.03331 -0.03216 3.10023 D80 0.00097 -0.00001 0.00000 -0.02867 -0.02809 -0.02712 D81 0.45949 -0.00002 0.00000 -0.06227 -0.06215 0.39733 D82 -2.67193 -0.00001 0.00000 -0.05763 -0.05809 -2.73002 D83 -0.01617 0.00005 0.00000 0.01584 0.01686 0.00069 D84 3.11592 0.00006 0.00000 0.01549 0.01698 3.13290 D85 0.00959 -0.00002 0.00000 0.00732 0.00624 0.01583 D86 -3.12394 -0.00002 0.00000 0.01099 0.00945 -3.11450 Item Value Threshold Converged? Maximum Force 0.000961 0.000450 NO RMS Force 0.000112 0.000300 YES Maximum Displacement 0.400235 0.001800 NO RMS Displacement 0.099467 0.001200 NO Predicted change in Energy=-3.832384D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.169289 1.389927 -0.286715 2 1 0 1.002471 2.477489 -0.213787 3 6 0 0.771590 0.706706 -1.430089 4 1 0 0.311127 1.239406 -2.276303 5 6 0 0.790972 -0.688333 -1.393387 6 1 0 0.358606 -1.269578 -2.222019 7 6 0 1.180765 -1.314805 -0.210998 8 1 0 1.038813 -2.402891 -0.098314 9 6 0 2.189884 -0.697754 0.677831 10 1 0 1.999526 -0.998763 1.743191 11 1 0 3.195870 -1.123722 0.404822 12 6 0 2.246683 0.821421 0.574302 13 1 0 2.213827 1.278732 1.598187 14 1 0 3.233451 1.122486 0.122005 15 6 0 -0.513652 -0.656032 0.959577 16 1 0 -0.202425 -1.350242 1.744232 17 6 0 -0.446364 0.744923 1.016084 18 1 0 -0.015720 1.332690 1.829274 19 6 0 -1.657418 -0.998660 0.067415 20 6 0 -1.567304 1.272715 0.192002 21 8 0 -2.153349 -2.041353 -0.328535 22 8 0 -1.991210 2.386888 -0.070637 23 8 0 -2.268707 0.189827 -0.375503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102696 0.000000 3 C 1.390057 2.160641 0.000000 4 H 2.171994 2.502953 1.100851 0.000000 5 C 2.384745 3.385058 1.395656 2.173930 0.000000 6 H 3.387561 4.299775 2.168733 2.510020 1.100644 7 C 2.705816 3.796484 2.395854 3.397904 1.393718 8 H 3.799735 4.881881 3.393321 4.305751 2.162949 9 C 2.516024 3.505296 2.902997 4.001153 2.499398 10 H 3.242784 4.111959 3.806068 4.900655 3.375661 11 H 3.302073 4.261736 3.548873 4.592880 3.034246 12 C 1.491753 2.216238 2.491314 3.470884 2.875805 13 H 2.157842 2.487499 3.402605 4.316652 3.852710 14 H 2.121166 2.631742 2.939835 3.782265 3.397232 15 C 2.927709 3.673468 3.036347 3.839774 2.690637 16 H 3.676257 4.465102 3.905900 4.809856 3.357024 17 C 2.173395 2.571670 2.732880 3.414398 3.064437 18 H 2.425888 2.553698 3.411035 4.119623 3.888551 19 C 3.717664 4.386080 3.324286 3.791719 2.867902 20 C 2.780620 2.867034 2.902063 3.101958 3.452627 21 O 4.776542 5.512921 4.161793 4.542117 3.410807 22 O 3.321050 2.998471 3.507733 3.388575 4.352838 23 O 3.642518 3.995016 3.259252 3.371973 3.341989 6 7 8 9 10 6 H 0.000000 7 C 2.173062 0.000000 8 H 2.501441 1.103077 0.000000 9 C 3.477024 1.479558 2.198831 0.000000 10 H 4.299866 2.142220 2.507127 1.123314 0.000000 11 H 3.869319 2.115749 2.557795 1.126051 1.799468 12 C 3.969449 2.513233 3.508212 1.523757 2.177259 13 H 4.952747 3.326680 4.220559 2.180395 2.292146 14 H 4.413746 3.203873 4.158516 2.170541 2.941175 15 C 3.355566 2.162238 2.565306 2.718497 2.654727 16 H 4.006546 2.395285 2.458397 2.699276 2.229826 17 C 3.897628 2.897543 3.654636 3.024158 3.090550 18 H 4.829585 3.550142 4.333843 3.211418 3.082904 19 C 3.062558 2.869276 3.044502 3.907030 4.022619 20 C 3.999985 3.795991 4.515109 4.270273 4.504228 21 O 3.238957 3.414382 3.220809 4.656362 4.756618 22 O 4.849725 4.876850 5.667786 5.249454 5.538825 23 O 3.527359 3.766940 4.211735 4.666513 4.911153 11 12 13 14 15 11 H 0.000000 12 C 2.171005 0.000000 13 H 2.856626 1.121853 0.000000 14 H 2.264254 1.126465 1.800878 0.000000 15 C 3.779820 3.154482 3.404449 4.231481 0.000000 16 H 3.659746 3.476059 3.573668 4.533348 1.092919 17 C 4.139003 2.730114 2.774961 3.805649 1.403708 18 H 4.286879 2.637198 2.242139 3.676420 2.226954 19 C 4.866610 4.337238 4.745136 5.331308 1.490485 20 C 5.336293 3.859574 4.034147 4.803615 2.327964 21 O 5.476678 5.326432 5.814417 6.263424 2.503388 22 O 6.281421 4.563592 4.657823 5.378932 3.536083 23 O 5.674145 4.657230 5.017397 5.602778 2.361808 16 17 18 19 20 16 H 0.000000 17 C 2.231462 0.000000 18 H 2.690764 1.091880 0.000000 19 C 2.247738 2.325233 3.351792 0.000000 20 C 3.339493 1.488012 2.256472 2.276574 0.000000 21 O 2.929181 3.533431 4.539798 1.220628 3.405504 22 O 4.523234 2.502711 2.936589 3.404764 1.220680 23 O 3.336856 2.359149 3.353078 1.407961 1.409495 21 22 23 21 O 0.000000 22 O 4.438708 0.000000 23 O 2.234654 2.235403 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 1.244652 -1.331904 0.399610 2 1 0 1.043753 -2.415690 0.368213 3 6 0 0.804875 -0.580450 1.483203 4 1 0 0.276644 -1.055387 2.324202 5 6 0 0.876112 0.809695 1.381823 6 1 0 0.416663 1.444961 2.154326 7 6 0 1.356997 1.363970 0.196927 8 1 0 1.260817 2.449238 0.024529 9 6 0 2.394100 0.671095 -0.598957 10 1 0 2.277711 0.925258 -1.686932 11 1 0 3.396795 1.076826 -0.285945 12 6 0 2.390499 -0.842167 -0.420463 13 1 0 2.401756 -1.348107 -1.421688 14 1 0 3.337535 -1.152720 0.104517 15 6 0 -0.287899 0.704121 -1.041698 16 1 0 0.093582 1.348209 -1.838000 17 6 0 -0.267389 -0.699368 -1.027722 18 1 0 0.189200 -1.340326 -1.784624 19 6 0 -1.469310 1.127630 -0.237675 20 6 0 -1.453050 -1.148858 -0.249038 21 8 0 -1.950222 2.204273 0.077756 22 8 0 -1.931152 -2.234232 0.039821 23 8 0 -2.147624 -0.016896 0.223091 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577742 0.8622867 0.6545356 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 469.0432964886 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: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\extended\opt ts endo am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999667 0.025522 0.000191 0.003739 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) = -0.510023259830E-01 A.U. after 16 cycles NFock= 15 Conv=0.29D-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 0.003215844 0.003872180 0.001796427 2 1 0.000024650 -0.000151864 0.000814836 3 6 0.000096036 0.001473334 -0.000578263 4 1 -0.000168933 -0.000350831 0.000225032 5 6 0.000273694 -0.004094985 -0.000068304 6 1 -0.000212977 -0.000417596 0.000219387 7 6 -0.005522350 -0.004420237 -0.007120556 8 1 -0.000358208 -0.000137628 -0.000157985 9 6 0.005565451 0.003828523 0.005021467 10 1 0.000303753 -0.000137136 0.000219201 11 1 0.000342342 0.000218000 -0.000166999 12 6 -0.000649050 -0.000105541 -0.000634864 13 1 -0.000407664 -0.000084080 -0.000126699 14 1 -0.000232449 0.000164480 0.000038192 15 6 -0.001189957 -0.002350536 0.000921462 16 1 0.000801460 -0.000419663 -0.000236115 17 6 -0.001146789 0.002709914 0.000073046 18 1 0.000024525 0.000992215 -0.000203877 19 6 -0.000713448 -0.001872229 -0.000187446 20 6 -0.000398310 0.001027141 0.000225454 21 8 -0.000130922 0.000169004 0.000081128 22 8 0.000182531 -0.000058970 -0.000222036 23 8 0.000300770 0.000146507 0.000067511 ------------------------------------------------------------------- Cartesian Forces: Max 0.007120556 RMS 0.001889031 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008678116 RMS 0.000941409 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 19 29 30 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 --- -0.08536 0.00114 0.00398 0.00700 0.00925 Eigenvalues --- 0.00938 0.01196 0.01637 0.01709 0.02129 Eigenvalues --- 0.02556 0.03031 0.03080 0.03446 0.03514 Eigenvalues --- 0.03605 0.03625 0.03780 0.03951 0.04059 Eigenvalues --- 0.04092 0.04249 0.04520 0.04879 0.05839 Eigenvalues --- 0.06250 0.06680 0.06839 0.07166 0.07520 Eigenvalues --- 0.08680 0.09492 0.09719 0.09893 0.10658 Eigenvalues --- 0.13562 0.15200 0.16957 0.17529 0.24273 Eigenvalues --- 0.29401 0.30006 0.30309 0.31742 0.32294 Eigenvalues --- 0.32365 0.32513 0.33636 0.33814 0.34932 Eigenvalues --- 0.35785 0.36298 0.37099 0.37349 0.38885 Eigenvalues --- 0.41380 0.42103 0.48978 0.60708 0.62290 Eigenvalues --- 0.76038 1.18746 1.19600 Eigenvectors required to have negative eigenvalues: R11 R4 R6 D33 D30 1 0.57826 0.55208 0.17118 0.12614 0.12379 D69 D3 D82 D63 D4 1 0.12329 -0.12212 -0.12201 0.11722 -0.11426 RFO step: Lambda0=4.153142101D-05 Lambda=-8.48941920D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04469833 RMS(Int)= 0.00078000 Iteration 2 RMS(Cart)= 0.00108467 RMS(Int)= 0.00025207 Iteration 3 RMS(Cart)= 0.00000049 RMS(Int)= 0.00025207 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08379 -0.00010 0.00000 -0.00100 -0.00100 2.08279 R2 2.62683 0.00265 0.00000 0.00645 0.00648 2.63331 R3 2.81901 -0.00059 0.00000 -0.00199 -0.00185 2.81715 R4 4.10712 0.00100 0.00000 -0.02125 -0.02125 4.08587 R5 2.08031 -0.00027 0.00000 -0.00053 -0.00053 2.07978 R6 2.63741 0.00374 0.00000 0.00309 0.00330 2.64071 R7 2.07992 0.00014 0.00000 0.00008 0.00008 2.07999 R8 2.63375 -0.00152 0.00000 -0.00195 -0.00178 2.63197 R9 2.08451 0.00017 0.00000 -0.00138 -0.00138 2.08313 R10 2.79596 0.00868 0.00000 0.02479 0.02467 2.82062 R11 4.08604 0.00132 0.00000 -0.00365 -0.00380 4.08224 R12 2.12275 0.00019 0.00000 -0.00122 -0.00122 2.12153 R13 2.12793 0.00026 0.00000 -0.00043 -0.00043 2.12750 R14 2.87948 0.00057 0.00000 -0.00206 -0.00205 2.87744 R15 2.11999 -0.00014 0.00000 0.00051 0.00051 2.12050 R16 2.12871 -0.00017 0.00000 -0.00036 -0.00036 2.12835 R17 2.06532 0.00033 0.00000 0.00050 0.00050 2.06582 R18 2.65262 0.00412 0.00000 0.01090 0.01059 2.66321 R19 2.81661 0.00056 0.00000 -0.00128 -0.00138 2.81523 R20 2.06335 0.00039 0.00000 0.00192 0.00192 2.06527 R21 2.81194 0.00015 0.00000 0.00121 0.00124 2.81318 R22 2.30665 -0.00012 0.00000 -0.00023 -0.00023 2.30643 R23 2.66066 0.00082 0.00000 0.00161 0.00165 2.66231 R24 2.30675 -0.00007 0.00000 -0.00015 -0.00015 2.30660 R25 2.66356 0.00078 0.00000 -0.00091 -0.00080 2.66276 A1 2.08964 0.00064 0.00000 0.00638 0.00647 2.09611 A2 2.03416 -0.00014 0.00000 -0.00240 -0.00234 2.03181 A3 1.71186 -0.00018 0.00000 -0.00374 -0.00344 1.70842 A4 2.08757 -0.00039 0.00000 -0.00143 -0.00157 2.08600 A5 1.70571 -0.00079 0.00000 -0.01236 -0.01256 1.69316 A6 1.64869 0.00069 0.00000 0.00994 0.00981 1.65850 A7 2.11076 -0.00033 0.00000 -0.00358 -0.00344 2.10732 A8 2.05520 0.00114 0.00000 0.00864 0.00836 2.06356 A9 2.10564 -0.00083 0.00000 -0.00604 -0.00593 2.09971 A10 2.09741 0.00081 0.00000 0.00278 0.00281 2.10022 A11 2.06632 -0.00068 0.00000 -0.00222 -0.00236 2.06396 A12 2.10737 -0.00015 0.00000 -0.00135 -0.00129 2.10608 A13 2.08755 -0.00009 0.00000 0.00687 0.00683 2.09438 A14 2.10940 -0.00060 0.00000 -0.01271 -0.01280 2.09660 A15 1.67415 0.00047 0.00000 0.01101 0.01083 1.68498 A16 2.02393 0.00072 0.00000 0.00220 0.00234 2.02627 A17 1.71569 0.00014 0.00000 -0.00116 -0.00083 1.71486 A18 1.65308 -0.00072 0.00000 -0.00082 -0.00110 1.65197 A19 1.92028 0.00028 0.00000 -0.00184 -0.00167 1.91861 A20 1.88169 0.00021 0.00000 -0.00392 -0.00365 1.87803 A21 1.98275 -0.00041 0.00000 0.00072 0.00000 1.98275 A22 1.85455 -0.00009 0.00000 0.00276 0.00264 1.85720 A23 1.91550 -0.00007 0.00000 0.00252 0.00268 1.91818 A24 1.90432 0.00010 0.00000 -0.00019 0.00008 1.90440 A25 1.97387 0.00101 0.00000 0.00772 0.00726 1.98113 A26 1.92866 -0.00051 0.00000 -0.00562 -0.00542 1.92325 A27 1.87451 -0.00036 0.00000 -0.00204 -0.00198 1.87253 A28 1.92124 -0.00020 0.00000 -0.00124 -0.00119 1.92004 A29 1.90328 -0.00021 0.00000 -0.00037 -0.00013 1.90316 A30 1.85789 0.00024 0.00000 0.00123 0.00116 1.85904 A31 1.54279 -0.00007 0.00000 0.00028 0.00082 1.54361 A32 1.86325 0.00024 0.00000 0.01035 0.00931 1.87256 A33 1.77957 -0.00019 0.00000 -0.01772 -0.01738 1.76219 A34 2.20358 -0.00005 0.00000 -0.00094 -0.00097 2.20261 A35 2.09699 0.00000 0.00000 0.00297 0.00284 2.09983 A36 1.86534 0.00005 0.00000 0.00094 0.00116 1.86650 A37 1.88357 -0.00001 0.00000 0.00030 -0.00085 1.88271 A38 1.56428 -0.00082 0.00000 -0.01528 -0.01489 1.54939 A39 1.69387 0.00083 0.00000 0.03589 0.03659 1.73046 A40 2.19708 0.00058 0.00000 0.00390 0.00395 2.20104 A41 1.87087 -0.00040 0.00000 -0.00248 -0.00266 1.86822 A42 2.11605 -0.00012 0.00000 -0.00976 -0.00974 2.10631 A43 2.34944 0.00052 0.00000 0.00259 0.00269 2.35212 A44 1.90437 -0.00073 0.00000 -0.00150 -0.00171 1.90266 A45 2.02932 0.00021 0.00000 -0.00107 -0.00096 2.02836 A46 2.35253 0.00015 0.00000 -0.00009 -0.00008 2.35245 A47 1.90217 -0.00026 0.00000 0.00022 0.00020 1.90237 A48 2.02841 0.00011 0.00000 -0.00008 -0.00007 2.02833 A49 1.88158 0.00134 0.00000 0.00339 0.00337 1.88496 D1 0.02377 0.00025 0.00000 -0.00257 -0.00255 0.02122 D2 -2.95594 0.00046 0.00000 0.00478 0.00493 -2.95101 D3 -2.70628 -0.00004 0.00000 -0.00897 -0.00905 -2.71533 D4 0.59720 0.00018 0.00000 -0.00163 -0.00157 0.59562 D5 1.83786 -0.00028 0.00000 -0.01289 -0.01269 1.82517 D6 -1.14185 -0.00007 0.00000 -0.00555 -0.00521 -1.14706 D7 2.89443 0.00001 0.00000 0.03468 0.03458 2.92901 D8 0.73174 -0.00008 0.00000 0.03492 0.03497 0.76671 D9 -1.28801 0.00012 0.00000 0.03757 0.03754 -1.25046 D10 -0.64597 0.00046 0.00000 0.04291 0.04288 -0.60309 D11 -2.80866 0.00038 0.00000 0.04314 0.04326 -2.76540 D12 1.45477 0.00057 0.00000 0.04580 0.04584 1.50061 D13 1.12570 -0.00013 0.00000 0.03413 0.03376 1.15946 D14 -1.03699 -0.00021 0.00000 0.03436 0.03414 -1.00284 D15 -3.05673 -0.00001 0.00000 0.03701 0.03672 -3.02001 D16 3.03306 0.00013 0.00000 0.06268 0.06269 3.09575 D17 -1.01830 0.00042 0.00000 0.06078 0.06082 -0.95748 D18 1.10145 0.00024 0.00000 0.05120 0.05116 1.15261 D19 0.90988 -0.00030 0.00000 0.06007 0.05987 0.96975 D20 -3.14148 0.00000 0.00000 0.05816 0.05801 -3.08348 D21 -1.02173 -0.00019 0.00000 0.04859 0.04834 -0.97339 D22 -1.19694 0.00010 0.00000 0.06162 0.06170 -1.13524 D23 1.03489 0.00039 0.00000 0.05972 0.05983 1.09472 D24 -3.12855 0.00021 0.00000 0.05014 0.05017 -3.07838 D25 2.99774 -0.00005 0.00000 -0.01740 -0.01755 2.98019 D26 0.02132 0.00005 0.00000 -0.01183 -0.01179 0.00954 D27 0.01754 0.00012 0.00000 -0.01032 -0.01034 0.00720 D28 -2.95888 0.00022 0.00000 -0.00475 -0.00457 -2.96346 D29 2.95766 0.00025 0.00000 -0.00093 -0.00110 2.95655 D30 -0.57070 0.00050 0.00000 -0.01122 -0.01118 -0.58188 D31 1.15899 -0.00019 0.00000 -0.00789 -0.00847 1.15053 D32 -0.01779 0.00025 0.00000 0.00427 0.00428 -0.01351 D33 2.73704 0.00050 0.00000 -0.00602 -0.00580 2.73124 D34 -1.81645 -0.00018 0.00000 -0.00269 -0.00308 -1.81953 D35 2.62684 0.00011 0.00000 0.05396 0.05369 2.68054 D36 -1.64096 0.00026 0.00000 0.05408 0.05392 -1.58704 D37 0.47160 0.00028 0.00000 0.05155 0.05146 0.52306 D38 -0.88812 0.00019 0.00000 0.04517 0.04511 -0.84301 D39 1.12726 0.00035 0.00000 0.04529 0.04535 1.17261 D40 -3.04336 0.00036 0.00000 0.04276 0.04288 -3.00048 D41 0.88535 0.00011 0.00000 0.04385 0.04404 0.92939 D42 2.90073 0.00027 0.00000 0.04397 0.04427 2.94500 D43 -1.26989 0.00028 0.00000 0.04143 0.04180 -1.22809 D44 2.95562 0.00011 0.00000 0.06406 0.06407 3.01969 D45 -1.10143 0.00008 0.00000 0.06519 0.06520 -1.03623 D46 0.85236 0.00014 0.00000 0.06259 0.06251 0.91486 D47 0.84136 0.00006 0.00000 0.05465 0.05462 0.89598 D48 3.06749 0.00003 0.00000 0.05578 0.05575 3.12324 D49 -1.26191 0.00009 0.00000 0.05318 0.05306 -1.20885 D50 -1.20288 -0.00055 0.00000 0.05276 0.05259 -1.15030 D51 1.02325 -0.00058 0.00000 0.05389 0.05372 1.07697 D52 2.97704 -0.00052 0.00000 0.05128 0.05103 3.02806 D53 0.11381 0.00002 0.00000 -0.06046 -0.06057 0.05324 D54 2.28057 -0.00007 0.00000 -0.06312 -0.06327 2.21729 D55 -1.97045 -0.00002 0.00000 -0.06255 -0.06263 -2.03309 D56 -2.04404 0.00000 0.00000 -0.06049 -0.06043 -2.10447 D57 0.12271 -0.00010 0.00000 -0.06315 -0.06314 0.05958 D58 2.15488 -0.00004 0.00000 -0.06258 -0.06249 2.09239 D59 2.21363 0.00009 0.00000 -0.06511 -0.06516 2.14847 D60 -1.90279 0.00000 0.00000 -0.06777 -0.06787 -1.97067 D61 0.12937 0.00005 0.00000 -0.06720 -0.06723 0.06214 D62 0.11230 -0.00101 0.00000 -0.07413 -0.07445 0.03784 D63 -1.68595 -0.00019 0.00000 -0.05598 -0.05589 -1.74184 D64 1.92043 -0.00024 0.00000 -0.03470 -0.03471 1.88572 D65 1.86870 -0.00093 0.00000 -0.06587 -0.06632 1.80239 D66 0.07045 -0.00012 0.00000 -0.04772 -0.04775 0.02270 D67 -2.60635 -0.00017 0.00000 -0.02644 -0.02658 -2.63292 D68 -1.78163 -0.00091 0.00000 -0.05893 -0.05926 -1.84089 D69 2.70331 -0.00010 0.00000 -0.04078 -0.04070 2.66261 D70 0.02651 -0.00015 0.00000 -0.01950 -0.01952 0.00699 D71 1.18347 -0.00007 0.00000 0.01159 0.01225 1.19571 D72 -1.96995 -0.00003 0.00000 0.01278 0.01357 -1.95638 D73 -0.47740 0.00013 0.00000 0.02115 0.02102 -0.45638 D74 2.65237 0.00017 0.00000 0.02234 0.02235 2.67472 D75 3.13568 0.00013 0.00000 0.01603 0.01576 -3.13174 D76 -0.01773 0.00017 0.00000 0.01722 0.01709 -0.00065 D77 -1.24087 0.00037 0.00000 0.03388 0.03334 -1.20753 D78 1.91496 0.00030 0.00000 0.02917 0.02850 1.94346 D79 3.10023 0.00017 0.00000 0.02054 0.02081 3.12104 D80 -0.02712 0.00010 0.00000 0.01582 0.01596 -0.01116 D81 0.39733 -0.00011 0.00000 0.03635 0.03633 0.43366 D82 -2.73002 -0.00018 0.00000 0.03163 0.03148 -2.69854 D83 0.00069 -0.00010 0.00000 -0.00728 -0.00706 -0.00637 D84 3.13290 -0.00007 0.00000 -0.00630 -0.00598 3.12692 D85 0.01583 0.00003 0.00000 -0.00484 -0.00510 0.01073 D86 -3.11450 -0.00003 0.00000 -0.00857 -0.00893 -3.12343 Item Value Threshold Converged? Maximum Force 0.008678 0.000450 NO RMS Force 0.000941 0.000300 NO Maximum Displacement 0.189390 0.001800 NO RMS Displacement 0.044643 0.001200 NO Predicted change in Energy=-4.727837D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.192028 1.399505 -0.265318 2 1 0 1.044488 2.488350 -0.179211 3 6 0 0.792302 0.729279 -1.419797 4 1 0 0.345473 1.278037 -2.262688 5 6 0 0.780212 -0.667965 -1.402365 6 1 0 0.329888 -1.230396 -2.234461 7 6 0 1.157147 -1.316015 -0.228577 8 1 0 0.993730 -2.400866 -0.121056 9 6 0 2.201470 -0.718605 0.654812 10 1 0 2.048561 -1.060328 1.713220 11 1 0 3.198135 -1.128540 0.329087 12 6 0 2.246849 0.802498 0.602634 13 1 0 2.179375 1.224476 1.640198 14 1 0 3.243245 1.126451 0.189416 15 6 0 -0.501856 -0.631798 0.973978 16 1 0 -0.158378 -1.295328 1.771976 17 6 0 -0.457662 0.776770 0.985929 18 1 0 -0.055264 1.401773 1.787096 19 6 0 -1.654648 -1.022710 0.115121 20 6 0 -1.587669 1.255863 0.143498 21 8 0 -2.149012 -2.084209 -0.229068 22 8 0 -2.021016 2.352793 -0.170858 23 8 0 -2.280674 0.142043 -0.370932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102165 0.000000 3 C 1.393487 2.167253 0.000000 4 H 2.172762 2.508855 1.100571 0.000000 5 C 2.395183 3.395332 1.397405 2.171653 0.000000 6 H 3.396644 4.308571 2.172057 2.508641 1.100683 7 C 2.715992 3.806353 2.394857 3.394926 1.392776 8 H 3.808274 4.889826 3.394865 4.305943 2.165707 9 C 2.520317 3.509810 2.895880 3.992882 2.500903 10 H 3.270938 4.145187 3.820559 4.916940 3.386669 11 H 3.281584 4.240101 3.506867 4.543852 3.009386 12 C 1.490773 2.213380 2.492247 3.471518 2.886747 13 H 2.153248 2.489095 3.395992 4.312607 3.846580 14 H 2.118687 2.612506 2.958789 3.799062 3.438056 15 C 2.920837 3.668290 3.042620 3.852460 2.700373 16 H 3.638170 4.423827 3.897466 4.811921 3.369121 17 C 2.162150 2.558029 2.711491 3.383756 3.053447 18 H 2.401696 2.501294 3.384491 4.071444 3.892878 19 C 3.757050 4.438414 3.378314 3.866251 2.890874 20 C 2.813268 2.924281 2.895763 3.086626 3.420185 21 O 4.827020 5.577565 4.240858 4.654327 3.458717 22 O 3.352809 3.068511 3.480001 3.336334 4.299822 23 O 3.694864 4.074140 3.299719 3.430142 3.330014 6 7 8 9 10 6 H 0.000000 7 C 2.171465 0.000000 8 H 2.505427 1.102347 0.000000 9 C 3.480323 1.492610 2.211472 0.000000 10 H 4.308938 2.151876 2.504851 1.122667 0.000000 11 H 3.848246 2.124092 2.584733 1.125826 1.800554 12 C 3.982023 2.523184 3.515049 1.522673 2.177806 13 H 4.945703 3.315322 4.201294 2.178770 2.289711 14 H 4.462909 3.239161 4.195077 2.169360 2.920830 15 C 3.368116 2.160228 2.562320 2.723486 2.689748 16 H 4.036602 2.394420 2.476517 2.673864 2.220194 17 C 3.875547 2.909017 3.664605 3.068675 3.191401 18 H 4.821782 3.594336 4.381952 3.297108 3.239365 19 C 3.082540 2.847867 2.994829 3.905559 4.033497 20 C 3.938680 3.779816 4.483891 4.303201 4.588130 21 O 3.300840 3.394232 3.160501 4.644654 4.737134 22 O 4.756517 4.854297 5.629249 5.286265 5.635654 23 O 3.488749 3.736952 4.153378 4.677871 4.952945 11 12 13 14 15 11 H 0.000000 12 C 2.169949 0.000000 13 H 2.879855 1.122122 0.000000 14 H 2.259762 1.126277 1.801720 0.000000 15 C 3.788479 3.122576 3.328454 4.211029 0.000000 16 H 3.657311 3.399022 3.439749 4.465484 1.093183 17 C 4.174506 2.731658 2.753629 3.801766 1.409312 18 H 4.371828 2.657406 2.246469 3.675397 2.235177 19 C 4.858651 4.334828 4.698451 5.349184 1.489758 20 C 5.350115 3.888428 4.053605 4.832865 2.330654 21 O 5.460478 5.324322 5.759903 6.289666 2.503985 22 O 6.293580 4.606124 4.711295 5.417209 3.539248 23 O 5.667606 4.677873 5.010822 5.638859 2.360467 16 17 18 19 20 16 H 0.000000 17 C 2.236299 0.000000 18 H 2.699114 1.092896 0.000000 19 C 2.249069 2.330067 3.351366 0.000000 20 C 3.347146 1.488669 2.251882 2.279734 0.000000 21 O 2.930723 3.538656 4.538807 1.220509 3.407344 22 O 4.533520 2.503213 2.932951 3.407349 1.220600 23 O 3.340992 2.359517 3.346110 1.408831 1.409073 21 22 23 21 O 0.000000 22 O 4.439229 0.000000 23 O 2.234650 2.234920 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 1.288082 -1.348551 0.327404 2 1 0 1.121039 -2.434632 0.242003 3 6 0 0.836653 -0.658277 1.450587 4 1 0 0.328688 -1.188637 2.270310 5 6 0 0.857504 0.738651 1.420606 6 1 0 0.372048 1.319123 2.219912 7 6 0 1.317412 1.366579 0.265610 8 1 0 1.185397 2.453695 0.139436 9 6 0 2.397900 0.737396 -0.549595 10 1 0 2.315250 1.072031 -1.618038 11 1 0 3.382814 1.128196 -0.169195 12 6 0 2.405405 -0.783754 -0.481917 13 1 0 2.389362 -1.214294 -1.518032 14 1 0 3.368160 -1.125759 -0.007962 15 6 0 -0.283294 0.707728 -1.026768 16 1 0 0.121509 1.355570 -1.808743 17 6 0 -0.270637 -0.701525 -1.024130 18 1 0 0.163743 -1.343178 -1.794854 19 6 0 -1.475309 1.132651 -0.240689 20 6 0 -1.458806 -1.147017 -0.245717 21 8 0 -1.964673 2.208233 0.064741 22 8 0 -1.934790 -2.230877 0.051859 23 8 0 -2.155220 -0.013031 0.217501 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2576565 0.8580518 0.6508542 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 468.6081917374 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: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\extended\opt ts endo am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999917 -0.012330 -0.000279 -0.003614 Ang= -1.47 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) = -0.514486995498E-01 A.U. after 15 cycles NFock= 14 Conv=0.43D-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 0.000103571 -0.000716232 0.000134233 2 1 0.000062577 0.000033524 -0.000084311 3 6 -0.000221869 -0.000174424 -0.000094155 4 1 0.000003352 0.000015509 -0.000040414 5 6 -0.000069595 0.000646902 -0.000174254 6 1 0.000048520 0.000049011 -0.000052540 7 6 0.000867311 0.000601821 0.001292507 8 1 -0.000076288 0.000042787 -0.000012723 9 6 -0.000856524 -0.000676945 -0.000627677 10 1 0.000108308 -0.000068116 -0.000050314 11 1 -0.000066977 0.000037932 -0.000165919 12 6 -0.000145724 0.000140281 -0.000176615 13 1 -0.000103043 -0.000081097 0.000039976 14 1 0.000070099 0.000085259 0.000173161 15 6 0.000187362 0.000344789 0.000019016 16 1 0.000027192 0.000153851 0.000003820 17 6 0.000254088 -0.000334330 -0.000287621 18 1 -0.000186571 -0.000062122 0.000034564 19 6 0.000139676 0.000206936 0.000103647 20 6 -0.000035713 -0.000235663 0.000077765 21 8 -0.000017539 -0.000019001 0.000031746 22 8 0.000013777 0.000027716 -0.000024370 23 8 -0.000105992 -0.000018391 -0.000119523 ------------------------------------------------------------------- Cartesian Forces: Max 0.001292507 RMS 0.000302461 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001308350 RMS 0.000143576 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 9 11 12 13 14 15 19 20 21 22 23 24 25 26 29 30 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 --- -0.08577 0.00052 0.00375 0.00834 0.00891 Eigenvalues --- 0.00928 0.01192 0.01639 0.01717 0.02136 Eigenvalues --- 0.02559 0.03034 0.03087 0.03440 0.03513 Eigenvalues --- 0.03604 0.03630 0.03783 0.03963 0.04058 Eigenvalues --- 0.04095 0.04260 0.04533 0.04880 0.05847 Eigenvalues --- 0.06302 0.06681 0.06843 0.07167 0.07510 Eigenvalues --- 0.08721 0.09482 0.09706 0.09934 0.10694 Eigenvalues --- 0.13575 0.15236 0.16968 0.17607 0.24287 Eigenvalues --- 0.29683 0.30009 0.30448 0.31758 0.32294 Eigenvalues --- 0.32366 0.32552 0.33638 0.33860 0.35023 Eigenvalues --- 0.35791 0.36304 0.37113 0.37679 0.38906 Eigenvalues --- 0.41383 0.42198 0.49102 0.60792 0.62333 Eigenvalues --- 0.76054 1.18746 1.19602 Eigenvectors required to have negative eigenvalues: R11 R4 R6 D33 D30 1 0.58020 0.55124 0.17112 0.12581 0.12437 D69 D3 D82 D63 D4 1 0.12188 -0.12090 -0.11842 0.11770 -0.11427 RFO step: Lambda0=1.247631327D-06 Lambda=-2.13394114D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04731596 RMS(Int)= 0.00120487 Iteration 2 RMS(Cart)= 0.00155053 RMS(Int)= 0.00029709 Iteration 3 RMS(Cart)= 0.00000119 RMS(Int)= 0.00029709 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00029709 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08279 0.00002 0.00000 0.00096 0.00096 2.08375 R2 2.63331 -0.00015 0.00000 -0.00296 -0.00288 2.63043 R3 2.81715 -0.00021 0.00000 -0.00219 -0.00228 2.81487 R4 4.08587 -0.00016 0.00000 0.01486 0.01475 4.10062 R5 2.07978 0.00004 0.00000 0.00030 0.00030 2.08007 R6 2.64071 -0.00055 0.00000 -0.00150 -0.00134 2.63937 R7 2.07999 -0.00001 0.00000 -0.00028 -0.00028 2.07971 R8 2.63197 0.00039 0.00000 0.00161 0.00168 2.63365 R9 2.08313 -0.00003 0.00000 0.00026 0.00026 2.08340 R10 2.82062 -0.00131 0.00000 -0.01332 -0.01325 2.80737 R11 4.08224 -0.00020 0.00000 0.00423 0.00426 4.08650 R12 2.12153 -0.00004 0.00000 -0.00080 -0.00080 2.12074 R13 2.12750 -0.00003 0.00000 0.00116 0.00116 2.12866 R14 2.87744 -0.00001 0.00000 0.00196 0.00194 2.87938 R15 2.12050 0.00001 0.00000 0.00120 0.00120 2.12170 R16 2.12835 0.00002 0.00000 -0.00054 -0.00054 2.12782 R17 2.06582 -0.00008 0.00000 -0.00094 -0.00094 2.06488 R18 2.66321 -0.00062 0.00000 -0.00529 -0.00561 2.65761 R19 2.81523 -0.00009 0.00000 -0.00109 -0.00113 2.81410 R20 2.06527 -0.00008 0.00000 -0.00053 -0.00053 2.06474 R21 2.81318 0.00001 0.00000 0.00156 0.00150 2.81467 R22 2.30643 0.00001 0.00000 0.00028 0.00028 2.30670 R23 2.66231 -0.00007 0.00000 -0.00055 -0.00039 2.66191 R24 2.30660 0.00003 0.00000 -0.00009 -0.00009 2.30651 R25 2.66276 -0.00007 0.00000 -0.00023 -0.00009 2.66267 A1 2.09611 -0.00014 0.00000 -0.00892 -0.00889 2.08722 A2 2.03181 0.00001 0.00000 -0.00157 -0.00120 2.03062 A3 1.70842 0.00000 0.00000 0.00612 0.00631 1.71473 A4 2.08600 0.00012 0.00000 0.01605 0.01557 2.10157 A5 1.69316 0.00008 0.00000 -0.00755 -0.00739 1.68577 A6 1.65850 -0.00007 0.00000 -0.01234 -0.01267 1.64582 A7 2.10732 0.00010 0.00000 0.00029 0.00047 2.10779 A8 2.06356 -0.00019 0.00000 -0.00083 -0.00120 2.06235 A9 2.09971 0.00010 0.00000 0.00098 0.00118 2.10089 A10 2.10022 -0.00008 0.00000 -0.00084 -0.00065 2.09957 A11 2.06396 0.00004 0.00000 -0.00124 -0.00163 2.06233 A12 2.10608 0.00005 0.00000 0.00290 0.00309 2.10917 A13 2.09438 -0.00002 0.00000 -0.00130 -0.00119 2.09319 A14 2.09660 0.00010 0.00000 -0.00591 -0.00639 2.09021 A15 1.68498 -0.00006 0.00000 0.00328 0.00338 1.68836 A16 2.02627 -0.00009 0.00000 0.00421 0.00455 2.03082 A17 1.71486 -0.00002 0.00000 -0.00749 -0.00736 1.70750 A18 1.65197 0.00009 0.00000 0.01203 0.01178 1.66375 A19 1.91861 -0.00006 0.00000 0.00392 0.00445 1.92306 A20 1.87803 -0.00003 0.00000 -0.00512 -0.00469 1.87334 A21 1.98275 0.00006 0.00000 0.00092 -0.00067 1.98208 A22 1.85720 0.00002 0.00000 0.00218 0.00195 1.85915 A23 1.91818 0.00002 0.00000 0.00073 0.00114 1.91931 A24 1.90440 -0.00002 0.00000 -0.00273 -0.00222 1.90218 A25 1.98113 -0.00012 0.00000 0.00080 -0.00094 1.98019 A26 1.92325 0.00009 0.00000 -0.00171 -0.00119 1.92205 A27 1.87253 0.00003 0.00000 0.00682 0.00734 1.87987 A28 1.92004 -0.00001 0.00000 -0.00381 -0.00337 1.91668 A29 1.90316 0.00006 0.00000 0.00137 0.00193 1.90509 A30 1.85904 -0.00004 0.00000 -0.00343 -0.00368 1.85536 A31 1.54361 0.00002 0.00000 0.00414 0.00435 1.54796 A32 1.87256 -0.00002 0.00000 0.01009 0.00942 1.88198 A33 1.76219 0.00001 0.00000 -0.02564 -0.02520 1.73699 A34 2.20261 -0.00001 0.00000 -0.00210 -0.00217 2.20044 A35 2.09983 0.00001 0.00000 0.00588 0.00588 2.10571 A36 1.86650 0.00000 0.00000 0.00100 0.00106 1.86756 A37 1.88271 0.00000 0.00000 -0.01048 -0.01119 1.87152 A38 1.54939 0.00008 0.00000 -0.00258 -0.00228 1.54710 A39 1.73046 -0.00003 0.00000 0.02093 0.02128 1.75174 A40 2.20104 -0.00008 0.00000 0.00079 0.00070 2.20173 A41 1.86822 0.00005 0.00000 -0.00054 -0.00040 1.86782 A42 2.10631 0.00000 0.00000 -0.00335 -0.00337 2.10294 A43 2.35212 -0.00009 0.00000 -0.00127 -0.00120 2.35092 A44 1.90266 0.00014 0.00000 0.00105 0.00091 1.90357 A45 2.02836 -0.00005 0.00000 0.00023 0.00030 2.02866 A46 2.35245 -0.00004 0.00000 -0.00050 -0.00042 2.35203 A47 1.90237 0.00006 0.00000 0.00078 0.00060 1.90297 A48 2.02833 -0.00002 0.00000 -0.00027 -0.00018 2.02815 A49 1.88496 -0.00025 0.00000 -0.00218 -0.00214 1.88282 D1 0.02122 -0.00001 0.00000 0.00160 0.00150 0.02272 D2 -2.95101 -0.00004 0.00000 -0.00147 -0.00157 -2.95258 D3 -2.71533 -0.00001 0.00000 -0.01358 -0.01389 -2.72923 D4 0.59562 -0.00003 0.00000 -0.01665 -0.01697 0.57866 D5 1.82517 0.00000 0.00000 0.00179 0.00209 1.82726 D6 -1.14706 -0.00003 0.00000 -0.00128 -0.00098 -1.14804 D7 2.92901 0.00002 0.00000 0.06968 0.06947 2.99849 D8 0.76671 0.00006 0.00000 0.07543 0.07550 0.84220 D9 -1.25046 0.00004 0.00000 0.07659 0.07640 -1.17406 D10 -0.60309 -0.00002 0.00000 0.08245 0.08247 -0.52062 D11 -2.76540 0.00002 0.00000 0.08819 0.08850 -2.67691 D12 1.50061 0.00000 0.00000 0.08935 0.08940 1.59002 D13 1.15946 0.00005 0.00000 0.06951 0.06917 1.22863 D14 -1.00284 0.00010 0.00000 0.07526 0.07519 -0.92765 D15 -3.02001 0.00008 0.00000 0.07642 0.07610 -2.94391 D16 3.09575 0.00007 0.00000 0.04170 0.04177 3.13752 D17 -0.95748 0.00001 0.00000 0.03920 0.03922 -0.91826 D18 1.15261 0.00002 0.00000 0.03685 0.03699 1.18960 D19 0.96975 0.00019 0.00000 0.05133 0.05130 1.02105 D20 -3.08348 0.00013 0.00000 0.04884 0.04876 -3.03472 D21 -0.97339 0.00014 0.00000 0.04649 0.04653 -0.92686 D22 -1.13524 0.00007 0.00000 0.03864 0.03902 -1.09622 D23 1.09472 0.00001 0.00000 0.03615 0.03648 1.13119 D24 -3.07838 0.00002 0.00000 0.03380 0.03425 -3.04414 D25 2.98019 0.00002 0.00000 -0.01384 -0.01387 2.96633 D26 0.00954 -0.00002 0.00000 -0.01949 -0.01955 -0.01001 D27 0.00720 -0.00001 0.00000 -0.01683 -0.01686 -0.00966 D28 -2.96346 -0.00004 0.00000 -0.02247 -0.02254 -2.98599 D29 2.95655 -0.00002 0.00000 -0.00143 -0.00136 2.95519 D30 -0.58188 -0.00006 0.00000 -0.00917 -0.00894 -0.59083 D31 1.15053 0.00004 0.00000 0.00572 0.00555 1.15608 D32 -0.01351 -0.00004 0.00000 -0.00671 -0.00669 -0.02020 D33 2.73124 -0.00008 0.00000 -0.01445 -0.01427 2.71697 D34 -1.81953 0.00002 0.00000 0.00044 0.00022 -1.81932 D35 2.68054 0.00006 0.00000 0.08008 0.07990 2.76044 D36 -1.58704 0.00004 0.00000 0.08189 0.08194 -1.50510 D37 0.52306 0.00003 0.00000 0.07545 0.07548 0.59854 D38 -0.84301 0.00004 0.00000 0.07154 0.07144 -0.77157 D39 1.17261 0.00001 0.00000 0.07335 0.07348 1.24608 D40 -3.00048 0.00001 0.00000 0.06690 0.06701 -2.93347 D41 0.92939 0.00005 0.00000 0.07007 0.07011 0.99950 D42 2.94500 0.00003 0.00000 0.07189 0.07215 3.01715 D43 -1.22809 0.00002 0.00000 0.06544 0.06569 -1.16240 D44 3.01969 0.00004 0.00000 0.04396 0.04411 3.06380 D45 -1.03623 0.00002 0.00000 0.04533 0.04545 -0.99079 D46 0.91486 0.00002 0.00000 0.03921 0.03924 0.95410 D47 0.89598 0.00007 0.00000 0.04620 0.04619 0.94216 D48 3.12324 0.00006 0.00000 0.04757 0.04753 -3.11242 D49 -1.20885 0.00006 0.00000 0.04145 0.04132 -1.16753 D50 -1.15030 0.00015 0.00000 0.04067 0.04037 -1.10992 D51 1.07697 0.00014 0.00000 0.04204 0.04171 1.11868 D52 3.02806 0.00013 0.00000 0.03592 0.03551 3.06357 D53 0.05324 -0.00008 0.00000 -0.10570 -0.10563 -0.05239 D54 2.21729 -0.00006 0.00000 -0.11030 -0.11046 2.10683 D55 -2.03309 -0.00008 0.00000 -0.11580 -0.11569 -2.14877 D56 -2.10447 -0.00006 0.00000 -0.11206 -0.11185 -2.21633 D57 0.05958 -0.00005 0.00000 -0.11667 -0.11668 -0.05710 D58 2.09239 -0.00007 0.00000 -0.12216 -0.12191 1.97048 D59 2.14847 -0.00009 0.00000 -0.11354 -0.11357 2.03489 D60 -1.97067 -0.00008 0.00000 -0.11814 -0.11840 -2.08907 D61 0.06214 -0.00010 0.00000 -0.12364 -0.12363 -0.06149 D62 0.03784 0.00003 0.00000 -0.05536 -0.05527 -0.01743 D63 -1.74184 -0.00003 0.00000 -0.04379 -0.04350 -1.78534 D64 1.88572 0.00002 0.00000 -0.03628 -0.03607 1.84965 D65 1.80239 0.00003 0.00000 -0.04272 -0.04290 1.75949 D66 0.02270 -0.00003 0.00000 -0.03115 -0.03113 -0.00843 D67 -2.63292 0.00002 0.00000 -0.02363 -0.02370 -2.65663 D68 -1.84089 0.00003 0.00000 -0.03109 -0.03121 -1.87210 D69 2.66261 -0.00004 0.00000 -0.01952 -0.01944 2.64317 D70 0.00699 0.00001 0.00000 -0.01201 -0.01201 -0.00502 D71 1.19571 0.00003 0.00000 0.00793 0.00827 1.20398 D72 -1.95638 0.00001 0.00000 0.00835 0.00876 -1.94762 D73 -0.45638 0.00000 0.00000 0.01706 0.01701 -0.43937 D74 2.67472 -0.00001 0.00000 0.01748 0.01750 2.69222 D75 -3.13174 0.00001 0.00000 0.00889 0.00876 -3.12299 D76 -0.00065 0.00000 0.00000 0.00931 0.00925 0.00860 D77 -1.20753 -0.00001 0.00000 0.00732 0.00692 -1.20061 D78 1.94346 -0.00002 0.00000 0.00770 0.00723 1.95069 D79 3.12104 -0.00001 0.00000 0.01059 0.01075 3.13179 D80 -0.01116 -0.00002 0.00000 0.01098 0.01106 -0.00010 D81 0.43366 0.00007 0.00000 0.01629 0.01638 0.45004 D82 -2.69854 0.00005 0.00000 0.01667 0.01669 -2.68185 D83 -0.00637 -0.00001 0.00000 -0.00240 -0.00227 -0.00863 D84 3.12692 -0.00002 0.00000 -0.00208 -0.00189 3.12503 D85 0.01073 0.00002 0.00000 -0.00511 -0.00524 0.00549 D86 -3.12343 0.00001 0.00000 -0.00480 -0.00499 -3.12842 Item Value Threshold Converged? Maximum Force 0.001308 0.000450 NO RMS Force 0.000144 0.000300 YES Maximum Displacement 0.215135 0.001800 NO RMS Displacement 0.047302 0.001200 NO Predicted change in Energy=-1.353954D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.215777 1.398709 -0.261938 2 1 0 1.091507 2.491581 -0.184001 3 6 0 0.807291 0.741282 -1.418871 4 1 0 0.381469 1.302277 -2.264780 5 6 0 0.761819 -0.654580 -1.402783 6 1 0 0.291453 -1.204335 -2.232062 7 6 0 1.139625 -1.311575 -0.233199 8 1 0 0.950457 -2.392169 -0.123615 9 6 0 2.213539 -0.740169 0.619564 10 1 0 2.126796 -1.133637 1.666986 11 1 0 3.196696 -1.114692 0.217077 12 6 0 2.232612 0.783324 0.635925 13 1 0 2.095352 1.154452 1.686642 14 1 0 3.246181 1.143698 0.303261 15 6 0 -0.491833 -0.600716 0.995354 16 1 0 -0.125155 -1.235480 1.805656 17 6 0 -0.469269 0.805215 0.969765 18 1 0 -0.089045 1.458200 1.758972 19 6 0 -1.641161 -1.033207 0.152981 20 6 0 -1.600474 1.243694 0.105703 21 8 0 -2.123247 -2.112033 -0.153170 22 8 0 -2.042330 2.324853 -0.248717 23 8 0 -2.281337 0.106385 -0.372113 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102672 0.000000 3 C 1.391965 2.160840 0.000000 4 H 2.171807 2.499647 1.100727 0.000000 5 C 2.392405 3.390051 1.396695 2.171864 0.000000 6 H 3.392875 4.300516 2.170897 2.508442 1.100536 7 C 2.711506 3.803779 2.393844 3.396225 1.393667 8 H 3.802668 4.886160 3.393627 4.307814 2.165888 9 C 2.519399 3.514097 2.885731 3.980892 2.490924 10 H 3.311114 4.200021 3.844337 4.943543 3.393544 11 H 3.235843 4.194984 3.439509 4.463951 2.960452 12 C 1.489566 2.211909 2.501098 3.479961 2.896054 13 H 2.151807 2.508969 3.387333 4.309638 3.820400 14 H 2.122974 2.587824 3.012617 3.850526 3.509479 15 C 2.914518 3.668807 3.052404 3.874599 2.706586 16 H 3.607214 4.396588 3.895461 4.823414 3.379090 17 C 2.169955 2.571192 2.709109 3.381287 3.045581 18 H 2.406278 2.497343 3.378768 4.054167 3.896730 19 C 3.774715 4.472714 3.407999 3.923148 2.887573 20 C 2.844374 2.981260 2.893800 3.090424 3.385174 21 O 4.846258 5.615056 4.281526 4.731809 3.465445 22 O 3.387208 3.138936 3.463711 3.314358 4.251133 23 O 3.729885 4.135290 3.322412 3.478920 3.301840 6 7 8 9 10 6 H 0.000000 7 C 2.174016 0.000000 8 H 2.508143 1.102487 0.000000 9 C 3.470105 1.485598 2.208347 0.000000 10 H 4.309994 2.148691 2.484739 1.122245 0.000000 11 H 3.800889 2.114959 2.606456 1.126438 1.802021 12 C 3.993023 2.517658 3.507788 1.523700 2.179225 13 H 4.916723 3.268103 4.143228 2.177662 2.288389 14 H 4.546596 3.279289 4.237326 2.171486 2.880803 15 C 3.375516 2.162480 2.557654 2.734904 2.755415 16 H 4.059273 2.400498 2.493383 2.668640 2.258514 17 C 3.855993 2.918298 3.665292 3.115816 3.314335 18 H 4.812715 3.626297 4.410220 3.381267 3.411163 19 C 3.074527 2.821241 2.939348 3.893878 4.061994 20 C 3.877806 3.761968 4.447397 4.329718 4.688480 21 O 3.313078 3.360577 3.086585 4.613767 4.725790 22 O 4.672833 4.832048 5.587729 5.316078 5.745666 23 O 3.434624 3.705791 4.092556 4.680169 5.012705 11 12 13 14 15 11 H 0.000000 12 C 2.169645 0.000000 13 H 2.919177 1.122757 0.000000 14 H 2.260576 1.125992 1.799519 0.000000 15 C 3.804620 3.076907 3.201878 4.182670 0.000000 16 H 3.684137 3.317062 3.264443 4.391308 1.092687 17 C 4.206172 2.722515 2.685732 3.789903 1.406345 18 H 4.448967 2.665855 2.206600 3.652635 2.232597 19 C 4.838968 4.305710 4.593419 5.352347 1.489160 20 C 5.346703 3.896873 4.020754 4.851711 2.328608 21 O 5.425271 5.289543 5.643705 6.295941 2.502938 22 O 6.284491 4.629690 4.715492 5.446848 3.537048 23 O 5.643316 4.674411 4.948972 5.664415 2.360568 16 17 18 19 20 16 H 0.000000 17 C 2.231942 0.000000 18 H 2.694327 1.092615 0.000000 19 C 2.251782 2.328146 3.345950 0.000000 20 C 3.348538 1.489460 2.250273 2.277756 0.000000 21 O 2.932186 3.536518 4.532199 1.220655 3.406055 22 O 4.535634 2.503701 2.932102 3.405711 1.220555 23 O 3.345504 2.360633 3.342913 1.408623 1.409026 21 22 23 21 O 0.000000 22 O 4.438652 0.000000 23 O 2.234794 2.234715 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 1.312985 -1.361370 0.285748 2 1 0 1.169704 -2.449381 0.178088 3 6 0 0.851668 -0.717288 1.430261 4 1 0 0.364750 -1.284647 2.238108 5 6 0 0.837672 0.679299 1.440453 6 1 0 0.331498 1.223536 2.252102 7 6 0 1.297778 1.349995 0.308739 8 1 0 1.138985 2.436573 0.210709 9 6 0 2.407220 0.770702 -0.491610 10 1 0 2.390766 1.186298 -1.533936 11 1 0 3.372966 1.114656 -0.024820 12 6 0 2.393992 -0.752223 -0.538370 13 1 0 2.310639 -1.099652 -1.602761 14 1 0 3.378166 -1.142179 -0.154711 15 6 0 -0.273797 0.700778 -1.027296 16 1 0 0.153610 1.342540 -1.801525 17 6 0 -0.283442 -0.705533 -1.029548 18 1 0 0.128161 -1.351657 -1.808595 19 6 0 -1.460925 1.143153 -0.244591 20 6 0 -1.472751 -1.134571 -0.242172 21 8 0 -1.936523 2.226633 0.055204 22 8 0 -1.958139 -2.211958 0.063424 23 8 0 -2.155544 0.008606 0.218580 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2582881 0.8583957 0.6514073 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 468.6855014880 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: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\extended\opt ts endo am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999961 -0.008667 -0.000007 0.001683 Ang= -1.01 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) = -0.514343520607E-01 A.U. after 15 cycles NFock= 14 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 -0.000129962 0.001666211 -0.000514604 2 1 0.000116189 -0.000081261 0.000561037 3 6 0.000438107 0.000803485 0.000130022 4 1 -0.000156543 -0.000020277 0.000155681 5 6 0.000203311 -0.001857578 0.000373650 6 1 -0.000081622 -0.000165246 0.000108465 7 6 -0.002248718 -0.001547058 -0.003590743 8 1 -0.000083259 -0.000088832 -0.000076027 9 6 0.002347277 0.001623029 0.002000235 10 1 0.000032353 0.000118314 0.000178727 11 1 0.000169229 -0.000090435 0.000232712 12 6 0.000313550 -0.000545676 0.000396731 13 1 0.000046839 0.000212415 -0.000111027 14 1 -0.000122879 -0.000129508 -0.000272411 15 6 -0.000642679 -0.000662572 0.000596129 16 1 0.000174742 -0.000291247 -0.000032011 17 6 -0.000694661 0.000931457 0.000177445 18 1 0.000284007 0.000361377 -0.000195067 19 6 -0.000222259 -0.000889486 -0.000207524 20 6 0.000059392 0.000570364 -0.000102551 21 8 -0.000018720 0.000028223 0.000004786 22 8 -0.000023194 -0.000027371 0.000079964 23 8 0.000239500 0.000081672 0.000106381 ------------------------------------------------------------------- Cartesian Forces: Max 0.003590743 RMS 0.000812955 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003673857 RMS 0.000391607 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 9 11 12 13 14 15 19 20 21 22 23 24 25 26 27 28 29 30 31 32 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 --- -0.08628 0.00124 0.00332 0.00840 0.00876 Eigenvalues --- 0.00941 0.01189 0.01642 0.01715 0.02127 Eigenvalues --- 0.02560 0.03034 0.03089 0.03461 0.03515 Eigenvalues --- 0.03603 0.03630 0.03784 0.03962 0.04053 Eigenvalues --- 0.04102 0.04258 0.04547 0.04887 0.05868 Eigenvalues --- 0.06303 0.06684 0.06852 0.07174 0.07523 Eigenvalues --- 0.08730 0.09493 0.09716 0.09945 0.10718 Eigenvalues --- 0.13578 0.15241 0.16972 0.17601 0.24290 Eigenvalues --- 0.29731 0.30011 0.30537 0.31782 0.32294 Eigenvalues --- 0.32366 0.32596 0.33640 0.33876 0.35129 Eigenvalues --- 0.35791 0.36306 0.37124 0.37868 0.38913 Eigenvalues --- 0.41383 0.42351 0.49127 0.60813 0.62393 Eigenvalues --- 0.76084 1.18746 1.19602 Eigenvectors required to have negative eigenvalues: R11 R4 R6 D33 D30 1 0.57997 0.55219 0.17176 0.12407 0.12369 D69 D3 D63 D82 D4 1 0.12181 -0.12106 0.11905 -0.11737 -0.11566 RFO step: Lambda0=1.184860848D-05 Lambda=-1.46673909D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01832285 RMS(Int)= 0.00022117 Iteration 2 RMS(Cart)= 0.00027068 RMS(Int)= 0.00005636 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00005636 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08375 -0.00005 0.00000 -0.00058 -0.00058 2.08317 R2 2.63043 0.00045 0.00000 0.00206 0.00206 2.63250 R3 2.81487 0.00056 0.00000 0.00199 0.00197 2.81684 R4 4.10062 0.00035 0.00000 -0.01417 -0.01420 4.08642 R5 2.08007 -0.00007 0.00000 -0.00018 -0.00018 2.07989 R6 2.63937 0.00169 0.00000 0.00098 0.00099 2.64036 R7 2.07971 0.00004 0.00000 0.00017 0.00017 2.07988 R8 2.63365 -0.00094 0.00000 -0.00105 -0.00105 2.63260 R9 2.08340 0.00009 0.00000 -0.00027 -0.00027 2.08313 R10 2.80737 0.00367 0.00000 0.00943 0.00945 2.81683 R11 4.08650 0.00070 0.00000 -0.00056 -0.00053 4.08596 R12 2.12074 0.00012 0.00000 0.00029 0.00029 2.12102 R13 2.12866 0.00009 0.00000 -0.00060 -0.00060 2.12806 R14 2.87938 0.00002 0.00000 -0.00148 -0.00148 2.87790 R15 2.12170 -0.00004 0.00000 -0.00058 -0.00058 2.12113 R16 2.12782 -0.00007 0.00000 0.00018 0.00018 2.12799 R17 2.06488 0.00020 0.00000 0.00047 0.00047 2.06535 R18 2.65761 0.00158 0.00000 0.00428 0.00424 2.66185 R19 2.81410 0.00023 0.00000 0.00013 0.00013 2.81423 R20 2.06474 0.00017 0.00000 0.00060 0.00060 2.06535 R21 2.81467 -0.00007 0.00000 -0.00038 -0.00039 2.81428 R22 2.30670 -0.00002 0.00000 -0.00016 -0.00016 2.30654 R23 2.66191 0.00033 0.00000 0.00056 0.00059 2.66250 R24 2.30651 -0.00004 0.00000 0.00002 0.00002 2.30653 R25 2.66267 0.00032 0.00000 -0.00020 -0.00018 2.66249 A1 2.08722 0.00043 0.00000 0.00678 0.00676 2.09399 A2 2.03062 -0.00018 0.00000 -0.00184 -0.00176 2.02885 A3 1.71473 -0.00006 0.00000 -0.00330 -0.00327 1.71146 A4 2.10157 -0.00023 0.00000 -0.00811 -0.00820 2.09336 A5 1.68577 -0.00023 0.00000 0.00243 0.00249 1.68826 A6 1.64582 0.00023 0.00000 0.00896 0.00889 1.65471 A7 2.10779 -0.00024 0.00000 -0.00079 -0.00076 2.10703 A8 2.06235 0.00043 0.00000 0.00111 0.00104 2.06339 A9 2.10089 -0.00019 0.00000 -0.00081 -0.00078 2.10011 A10 2.09957 0.00027 0.00000 0.00050 0.00054 2.10011 A11 2.06233 -0.00015 0.00000 0.00102 0.00095 2.06328 A12 2.10917 -0.00013 0.00000 -0.00203 -0.00199 2.10718 A13 2.09319 -0.00003 0.00000 0.00089 0.00090 2.09409 A14 2.09021 -0.00016 0.00000 0.00223 0.00213 2.09233 A15 1.68836 0.00014 0.00000 0.00035 0.00039 1.68875 A16 2.03082 0.00023 0.00000 -0.00162 -0.00154 2.02928 A17 1.70750 0.00004 0.00000 0.00348 0.00348 1.71098 A18 1.66375 -0.00029 0.00000 -0.00774 -0.00778 1.65597 A19 1.92306 0.00027 0.00000 -0.00163 -0.00152 1.92153 A20 1.87334 0.00008 0.00000 0.00179 0.00187 1.87521 A21 1.98208 -0.00027 0.00000 0.00018 -0.00014 1.98195 A22 1.85915 -0.00010 0.00000 -0.00118 -0.00123 1.85792 A23 1.91931 -0.00006 0.00000 -0.00057 -0.00049 1.91883 A24 1.90218 0.00009 0.00000 0.00142 0.00152 1.90370 A25 1.98019 0.00042 0.00000 0.00233 0.00197 1.98216 A26 1.92205 -0.00031 0.00000 -0.00116 -0.00106 1.92100 A27 1.87987 -0.00012 0.00000 -0.00418 -0.00407 1.87580 A28 1.91668 0.00005 0.00000 0.00198 0.00207 1.91874 A29 1.90509 -0.00017 0.00000 -0.00150 -0.00138 1.90371 A30 1.85536 0.00011 0.00000 0.00242 0.00236 1.85772 A31 1.54796 -0.00002 0.00000 -0.00120 -0.00118 1.54678 A32 1.88198 0.00002 0.00000 -0.00389 -0.00394 1.87804 A33 1.73699 -0.00011 0.00000 0.00782 0.00787 1.74487 A34 2.20044 0.00003 0.00000 0.00124 0.00122 2.20166 A35 2.10571 -0.00005 0.00000 -0.00224 -0.00223 2.10347 A36 1.86756 0.00006 0.00000 -0.00010 -0.00010 1.86747 A37 1.87152 0.00002 0.00000 0.00573 0.00565 1.87717 A38 1.54710 -0.00027 0.00000 -0.00061 -0.00058 1.54652 A39 1.75174 0.00017 0.00000 -0.00504 -0.00500 1.74674 A40 2.20173 0.00021 0.00000 0.00013 0.00010 2.20183 A41 1.86782 -0.00011 0.00000 -0.00045 -0.00043 1.86739 A42 2.10294 -0.00004 0.00000 0.00013 0.00014 2.10308 A43 2.35092 0.00023 0.00000 0.00110 0.00111 2.35203 A44 1.90357 -0.00041 0.00000 -0.00080 -0.00082 1.90274 A45 2.02866 0.00018 0.00000 -0.00030 -0.00029 2.02837 A46 2.35203 0.00007 0.00000 -0.00003 -0.00001 2.35202 A47 1.90297 -0.00017 0.00000 -0.00016 -0.00019 1.90278 A48 2.02815 0.00010 0.00000 0.00018 0.00020 2.02835 A49 1.88282 0.00062 0.00000 0.00152 0.00153 1.88435 D1 0.02272 -0.00001 0.00000 -0.00453 -0.00457 0.01815 D2 -2.95258 0.00007 0.00000 -0.00113 -0.00118 -2.95376 D3 -2.72923 -0.00003 0.00000 0.00512 0.00505 -2.72417 D4 0.57866 0.00005 0.00000 0.00853 0.00844 0.58710 D5 1.82726 -0.00012 0.00000 -0.00522 -0.00517 1.82209 D6 -1.14804 -0.00004 0.00000 -0.00182 -0.00178 -1.14982 D7 2.99849 -0.00004 0.00000 -0.03051 -0.03057 2.96791 D8 0.84220 -0.00017 0.00000 -0.03391 -0.03391 0.80829 D9 -1.17406 -0.00008 0.00000 -0.03384 -0.03390 -1.20796 D10 -0.52062 0.00011 0.00000 -0.03795 -0.03794 -0.55856 D11 -2.67691 -0.00002 0.00000 -0.04135 -0.04128 -2.71818 D12 1.59002 0.00007 0.00000 -0.04128 -0.04126 1.54875 D13 1.22863 -0.00006 0.00000 -0.03112 -0.03118 1.19746 D14 -0.92765 -0.00019 0.00000 -0.03451 -0.03452 -0.96217 D15 -2.94391 -0.00009 0.00000 -0.03444 -0.03450 -2.97841 D16 3.13752 0.00010 0.00000 -0.00831 -0.00829 3.12922 D17 -0.91826 0.00022 0.00000 -0.00721 -0.00721 -0.92546 D18 1.18960 0.00014 0.00000 -0.00760 -0.00758 1.18202 D19 1.02105 -0.00028 0.00000 -0.01517 -0.01516 1.00590 D20 -3.03472 -0.00015 0.00000 -0.01407 -0.01407 -3.04879 D21 -0.92686 -0.00024 0.00000 -0.01446 -0.01444 -0.94131 D22 -1.09622 -0.00005 0.00000 -0.00891 -0.00883 -1.10505 D23 1.13119 0.00007 0.00000 -0.00781 -0.00775 1.12345 D24 -3.04414 -0.00001 0.00000 -0.00820 -0.00812 -3.05226 D25 2.96633 -0.00004 0.00000 0.00574 0.00575 2.97207 D26 -0.01001 0.00006 0.00000 0.00932 0.00930 -0.00071 D27 -0.00966 0.00004 0.00000 0.00913 0.00912 -0.00053 D28 -2.98599 0.00015 0.00000 0.01271 0.01267 -2.97332 D29 2.95519 -0.00001 0.00000 -0.00161 -0.00157 2.95362 D30 -0.59083 0.00015 0.00000 0.00221 0.00227 -0.58856 D31 1.15608 -0.00014 0.00000 -0.00616 -0.00616 1.14991 D32 -0.02020 0.00005 0.00000 0.00174 0.00174 -0.01846 D33 2.71697 0.00021 0.00000 0.00556 0.00558 2.72255 D34 -1.81932 -0.00008 0.00000 -0.00282 -0.00285 -1.82216 D35 2.76044 -0.00012 0.00000 -0.03449 -0.03451 2.72593 D36 -1.50510 -0.00006 0.00000 -0.03575 -0.03572 -1.54082 D37 0.59854 -0.00006 0.00000 -0.03262 -0.03260 0.56594 D38 -0.77157 -0.00002 0.00000 -0.03028 -0.03030 -0.80187 D39 1.24608 0.00004 0.00000 -0.03154 -0.03151 1.21457 D40 -2.93347 0.00004 0.00000 -0.02841 -0.02838 -2.96186 D41 0.99950 -0.00008 0.00000 -0.03071 -0.03072 0.96878 D42 3.01715 -0.00002 0.00000 -0.03197 -0.03193 2.98522 D43 -1.16240 -0.00002 0.00000 -0.02884 -0.02881 -1.19121 D44 3.06380 -0.00002 0.00000 -0.01131 -0.01128 3.05252 D45 -0.99079 0.00000 0.00000 -0.01130 -0.01128 -1.00207 D46 0.95410 0.00004 0.00000 -0.00938 -0.00937 0.94473 D47 0.94216 -0.00003 0.00000 -0.01308 -0.01308 0.92908 D48 -3.11242 -0.00001 0.00000 -0.01307 -0.01309 -3.12551 D49 -1.16753 0.00003 0.00000 -0.01116 -0.01118 -1.17871 D50 -1.10992 -0.00022 0.00000 -0.01046 -0.01052 -1.12044 D51 1.11868 -0.00019 0.00000 -0.01046 -0.01053 1.10815 D52 3.06357 -0.00016 0.00000 -0.00854 -0.00862 3.05495 D53 -0.05239 0.00016 0.00000 0.04752 0.04754 -0.00485 D54 2.10683 0.00010 0.00000 0.04920 0.04916 2.15600 D55 -2.14877 0.00016 0.00000 0.05236 0.05238 -2.09639 D56 -2.21633 0.00004 0.00000 0.04997 0.05001 -2.16632 D57 -0.05710 -0.00002 0.00000 0.05164 0.05164 -0.00547 D58 1.97048 0.00004 0.00000 0.05481 0.05486 2.02534 D59 2.03489 0.00015 0.00000 0.05089 0.05089 2.08578 D60 -2.08907 0.00009 0.00000 0.05257 0.05252 -2.03655 D61 -0.06149 0.00015 0.00000 0.05573 0.05574 -0.00575 D62 -0.01743 -0.00024 0.00000 0.01519 0.01521 -0.00222 D63 -1.78534 0.00001 0.00000 0.01132 0.01136 -1.77398 D64 1.84965 -0.00008 0.00000 0.01170 0.01173 1.86138 D65 1.75949 -0.00022 0.00000 0.01104 0.01102 1.77050 D66 -0.00843 0.00002 0.00000 0.00717 0.00717 -0.00126 D67 -2.65663 -0.00006 0.00000 0.00755 0.00755 -2.64908 D68 -1.87210 -0.00015 0.00000 0.00801 0.00799 -1.86410 D69 2.64317 0.00009 0.00000 0.00414 0.00415 2.64732 D70 -0.00502 0.00001 0.00000 0.00452 0.00452 -0.00050 D71 1.20398 -0.00002 0.00000 -0.00125 -0.00123 1.20275 D72 -1.94762 -0.00002 0.00000 -0.00138 -0.00135 -1.94897 D73 -0.43937 0.00007 0.00000 -0.00410 -0.00411 -0.44348 D74 2.69222 0.00008 0.00000 -0.00423 -0.00423 2.68799 D75 -3.12299 -0.00002 0.00000 -0.00240 -0.00241 -3.12540 D76 0.00860 -0.00001 0.00000 -0.00253 -0.00253 0.00607 D77 -1.20061 0.00005 0.00000 -0.00161 -0.00165 -1.20226 D78 1.95069 0.00006 0.00000 -0.00104 -0.00110 1.94959 D79 3.13179 -0.00001 0.00000 -0.00570 -0.00568 3.12611 D80 -0.00010 0.00000 0.00000 -0.00513 -0.00512 -0.00522 D81 0.45004 -0.00017 0.00000 -0.00535 -0.00533 0.44471 D82 -2.68185 -0.00017 0.00000 -0.00478 -0.00478 -2.68662 D83 -0.00863 0.00001 0.00000 -0.00071 -0.00070 -0.00934 D84 3.12503 0.00001 0.00000 -0.00080 -0.00079 3.12424 D85 0.00549 0.00000 0.00000 0.00354 0.00353 0.00902 D86 -3.12842 0.00000 0.00000 0.00398 0.00397 -3.12445 Item Value Threshold Converged? Maximum Force 0.003674 0.000450 NO RMS Force 0.000392 0.000300 NO Maximum Displacement 0.094440 0.001800 NO RMS Displacement 0.018317 0.001200 NO Predicted change in Energy=-7.100193D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.205936 1.400235 -0.259972 2 1 0 1.074879 2.491421 -0.174272 3 6 0 0.801631 0.739439 -1.417769 4 1 0 0.365807 1.297285 -2.260537 5 6 0 0.769782 -0.657355 -1.404480 6 1 0 0.308175 -1.210663 -2.236435 7 6 0 1.144926 -1.313658 -0.234312 8 1 0 0.964343 -2.395859 -0.127545 9 6 0 2.208148 -0.733361 0.634423 10 1 0 2.092177 -1.105820 1.686850 11 1 0 3.197158 -1.124922 0.264713 12 6 0 2.239938 0.789180 0.622841 13 1 0 2.134205 1.182162 1.668921 14 1 0 3.246404 1.133451 0.253285 15 6 0 -0.494736 -0.611739 0.987948 16 1 0 -0.134679 -1.255653 1.794321 17 6 0 -0.464827 0.796453 0.972972 18 1 0 -0.078443 1.441675 1.766005 19 6 0 -1.645706 -1.031777 0.141408 20 6 0 -1.596932 1.246766 0.116567 21 8 0 -2.132859 -2.105052 -0.175692 22 8 0 -2.037743 2.332722 -0.224263 23 8 0 -2.280861 0.116149 -0.372341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102364 0.000000 3 C 1.393057 2.165730 0.000000 4 H 2.172252 2.506242 1.100633 0.000000 5 C 2.394537 3.394302 1.397221 2.171784 0.000000 6 H 3.395464 4.306481 2.171777 2.508726 1.100627 7 C 2.714700 3.806197 2.394501 3.395532 1.393112 8 H 3.806078 4.888752 3.394297 4.306647 2.165828 9 C 2.521231 3.512478 2.891181 3.987298 2.496358 10 H 3.294822 4.175980 3.835251 4.933268 3.392075 11 H 3.258324 4.216006 3.470611 4.501169 2.982780 12 C 1.490606 2.211419 2.497057 3.476264 2.892033 13 H 2.151712 2.496736 3.391078 4.310583 3.832919 14 H 2.120876 2.596614 2.987404 3.826746 3.476899 15 C 2.915069 3.666612 3.048561 3.864914 2.706437 16 H 3.615399 4.402153 3.895458 4.817661 3.377623 17 C 2.162441 2.561206 2.706069 3.375850 3.047966 18 H 2.399152 2.489336 3.376993 4.053548 3.895817 19 C 3.769304 4.462529 3.399663 3.903851 2.892153 20 C 2.832209 2.961812 2.892175 3.083103 3.397146 21 O 4.841662 5.605100 4.271431 4.708057 3.468583 22 O 3.375243 3.117066 3.467716 3.315961 4.267982 23 O 3.717426 4.116083 3.314087 3.459077 3.312106 6 7 8 9 10 6 H 0.000000 7 C 2.172385 0.000000 8 H 2.506524 1.102346 0.000000 9 C 3.475564 1.490600 2.211683 0.000000 10 H 4.311128 2.152056 2.495643 1.122398 0.000000 11 H 3.822214 2.120449 2.598963 1.126120 1.801061 12 C 3.988301 2.521050 3.512078 1.522917 2.178296 13 H 4.930700 3.290909 4.171102 2.178275 2.288438 14 H 4.508522 3.262255 4.220054 2.169845 2.898566 15 C 3.376392 2.162198 2.560531 2.728618 2.724830 16 H 4.055261 2.399188 2.490278 2.665894 2.234477 17 C 3.863462 2.915717 3.666676 3.098345 3.265966 18 H 4.817043 3.617977 4.404497 3.352575 3.347774 19 C 3.082823 2.829885 2.957265 3.896705 4.045447 20 C 3.899361 3.767848 4.459645 4.320615 4.648653 21 O 3.317415 3.372479 3.111197 4.624085 4.724241 22 O 4.701888 4.839997 5.601906 5.307146 5.703697 23 O 3.455197 3.714757 4.111139 4.678295 4.985673 11 12 13 14 15 11 H 0.000000 12 C 2.169864 0.000000 13 H 2.902465 1.122451 0.000000 14 H 2.258939 1.126085 1.800940 0.000000 15 C 3.796908 3.094240 3.254710 4.193036 0.000000 16 H 3.668504 3.345521 3.332642 4.417503 1.092934 17 C 4.195646 2.727343 2.718102 3.795359 1.408589 18 H 4.423897 2.665984 2.229929 3.665779 2.234990 19 C 4.845329 4.318089 4.639240 5.351025 1.489226 20 C 5.350715 3.897085 4.041703 4.846590 2.329846 21 O 5.437250 5.304299 5.693523 6.293520 2.503495 22 O 6.292741 4.625869 4.723672 5.439532 3.538386 23 O 5.652857 4.677712 4.979552 5.654818 2.360180 16 17 18 19 20 16 H 0.000000 17 C 2.234894 0.000000 18 H 2.698063 1.092934 0.000000 19 C 2.250654 2.329893 3.348670 0.000000 20 C 3.348902 1.489253 2.250432 2.279200 0.000000 21 O 2.931750 3.538431 4.535425 1.220569 3.406951 22 O 4.535722 2.503509 2.931550 3.406943 1.220565 23 O 3.344005 2.360225 3.343678 1.408934 1.408930 21 22 23 21 O 0.000000 22 O 4.439059 0.000000 23 O 2.234795 2.234777 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 1.304360 -1.357930 0.295261 2 1 0 1.155438 -2.445008 0.189009 3 6 0 0.846746 -0.700833 1.435182 4 1 0 0.350341 -1.257963 2.244244 5 6 0 0.845394 0.696387 1.436725 6 1 0 0.347482 1.250760 2.246746 7 6 0 1.302592 1.356768 0.298468 8 1 0 1.151620 2.443740 0.194229 9 6 0 2.402533 0.762634 -0.513335 10 1 0 2.356624 1.148751 -1.566227 11 1 0 3.376163 1.128482 -0.081657 12 6 0 2.401257 -0.760274 -0.518085 13 1 0 2.348943 -1.139663 -1.573180 14 1 0 3.376697 -1.130422 -0.094322 15 6 0 -0.276837 0.703996 -1.026066 16 1 0 0.143634 1.348440 -1.802210 17 6 0 -0.277762 -0.704593 -1.026174 18 1 0 0.140832 -1.349621 -1.802848 19 6 0 -1.466450 1.140075 -0.243474 20 6 0 -1.467604 -1.139125 -0.243019 21 8 0 -1.948523 2.220314 0.057325 22 8 0 -1.950661 -2.218744 0.058407 23 8 0 -2.154961 0.000914 0.218433 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578500 0.8580568 0.6509170 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 468.6196773809 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: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\extended\opt ts endo am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002468 0.000051 -0.000841 Ang= 0.30 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) = -0.515043932771E-01 A.U. after 14 cycles NFock= 13 Conv=0.41D-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 0.000011409 -0.000064312 0.000052258 2 1 -0.000011528 -0.000004852 -0.000003495 3 6 0.000006233 0.000001603 0.000002834 4 1 0.000003162 -0.000000924 -0.000006927 5 6 -0.000013044 -0.000010292 0.000000509 6 1 -0.000001659 -0.000001939 -0.000001753 7 6 0.000038002 0.000074911 0.000006196 8 1 0.000000620 -0.000001362 -0.000002143 9 6 -0.000066139 -0.000033945 -0.000018943 10 1 -0.000015876 -0.000011993 -0.000001688 11 1 0.000004233 -0.000017014 0.000015760 12 6 -0.000025611 0.000048237 -0.000015358 13 1 0.000023910 0.000015397 0.000002168 14 1 -0.000003755 0.000012069 -0.000016274 15 6 0.000032699 0.000049917 -0.000015816 16 1 -0.000011353 0.000011964 0.000003095 17 6 0.000011232 -0.000064501 -0.000026513 18 1 -0.000001975 -0.000010556 0.000003256 19 6 0.000017158 -0.000007284 0.000017482 20 6 0.000013383 0.000017096 0.000022056 21 8 0.000001542 -0.000012765 -0.000001092 22 8 0.000000073 0.000012000 -0.000001777 23 8 -0.000012716 -0.000001454 -0.000013834 ------------------------------------------------------------------- Cartesian Forces: Max 0.000074911 RMS 0.000023296 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000062413 RMS 0.000011625 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 8 9 11 12 13 14 15 19 20 21 22 23 24 25 26 28 29 30 31 32 34 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 --- -0.08461 0.00114 0.00386 0.00840 0.00874 Eigenvalues --- 0.00947 0.01145 0.01637 0.01665 0.02118 Eigenvalues --- 0.02558 0.03020 0.03083 0.03451 0.03480 Eigenvalues --- 0.03539 0.03622 0.03787 0.03966 0.04018 Eigenvalues --- 0.04045 0.04294 0.04557 0.04880 0.05878 Eigenvalues --- 0.06285 0.06703 0.06848 0.07175 0.07523 Eigenvalues --- 0.08733 0.09486 0.09711 0.09990 0.10767 Eigenvalues --- 0.13588 0.15258 0.16969 0.17612 0.24265 Eigenvalues --- 0.29803 0.30012 0.30550 0.31788 0.32294 Eigenvalues --- 0.32367 0.32619 0.33639 0.33889 0.35171 Eigenvalues --- 0.35785 0.36307 0.37109 0.37978 0.38915 Eigenvalues --- 0.41383 0.42352 0.49041 0.60824 0.62388 Eigenvalues --- 0.76058 1.18746 1.19603 Eigenvectors required to have negative eigenvalues: R11 R4 R6 D33 D3 1 0.57746 0.55670 0.16825 0.12285 -0.12142 D63 D30 D69 D82 D4 1 0.12108 0.12106 0.12038 -0.11516 -0.11471 RFO step: Lambda0=6.938119392D-09 Lambda=-1.00959575D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00238309 RMS(Int)= 0.00000339 Iteration 2 RMS(Cart)= 0.00000421 RMS(Int)= 0.00000082 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000082 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08317 0.00000 0.00000 0.00003 0.00003 2.08320 R2 2.63250 0.00000 0.00000 0.00003 0.00003 2.63252 R3 2.81684 -0.00005 0.00000 -0.00039 -0.00039 2.81644 R4 4.08642 -0.00002 0.00000 -0.00014 -0.00014 4.08629 R5 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R6 2.64036 -0.00001 0.00000 0.00003 0.00003 2.64039 R7 2.07988 0.00000 0.00000 0.00001 0.00001 2.07990 R8 2.63260 -0.00002 0.00000 -0.00013 -0.00013 2.63247 R9 2.08313 0.00000 0.00000 0.00005 0.00005 2.08318 R10 2.81683 -0.00006 0.00000 -0.00035 -0.00035 2.81647 R11 4.08596 -0.00003 0.00000 0.00045 0.00045 4.08641 R12 2.12102 0.00000 0.00000 0.00008 0.00008 2.12110 R13 2.12806 0.00000 0.00000 -0.00001 -0.00001 2.12805 R14 2.87790 0.00003 0.00000 0.00017 0.00017 2.87807 R15 2.12113 0.00001 0.00000 -0.00005 -0.00005 2.12108 R16 2.12799 0.00001 0.00000 0.00008 0.00008 2.12807 R17 2.06535 -0.00001 0.00000 -0.00003 -0.00003 2.06532 R18 2.66185 -0.00006 0.00000 -0.00019 -0.00019 2.66166 R19 2.81423 -0.00001 0.00000 0.00001 0.00001 2.81424 R20 2.06535 0.00000 0.00000 -0.00002 -0.00002 2.06533 R21 2.81428 -0.00001 0.00000 -0.00004 -0.00004 2.81424 R22 2.30654 0.00001 0.00000 0.00000 0.00000 2.30654 R23 2.66250 0.00001 0.00000 0.00004 0.00004 2.66254 R24 2.30653 0.00001 0.00000 0.00001 0.00001 2.30654 R25 2.66249 0.00001 0.00000 0.00004 0.00004 2.66254 A1 2.09399 -0.00001 0.00000 -0.00024 -0.00024 2.09375 A2 2.02885 -0.00001 0.00000 0.00030 0.00031 2.02916 A3 1.71146 0.00000 0.00000 -0.00046 -0.00046 1.71100 A4 2.09336 0.00002 0.00000 -0.00030 -0.00031 2.09305 A5 1.68826 0.00000 0.00000 0.00044 0.00044 1.68870 A6 1.65471 0.00000 0.00000 0.00063 0.00063 1.65534 A7 2.10703 0.00001 0.00000 0.00020 0.00020 2.10723 A8 2.06339 0.00000 0.00000 -0.00019 -0.00019 2.06320 A9 2.10011 0.00000 0.00000 0.00000 0.00000 2.10011 A10 2.10011 0.00001 0.00000 0.00006 0.00006 2.10017 A11 2.06328 -0.00002 0.00000 -0.00007 -0.00007 2.06321 A12 2.10718 0.00001 0.00000 -0.00002 -0.00001 2.10716 A13 2.09409 -0.00001 0.00000 -0.00022 -0.00022 2.09387 A14 2.09233 0.00002 0.00000 0.00085 0.00084 2.09318 A15 1.68875 0.00001 0.00000 -0.00007 -0.00007 1.68868 A16 2.02928 -0.00001 0.00000 -0.00028 -0.00028 2.02900 A17 1.71098 0.00000 0.00000 0.00015 0.00015 1.71113 A18 1.65597 -0.00001 0.00000 -0.00095 -0.00095 1.65502 A19 1.92153 -0.00001 0.00000 -0.00032 -0.00032 1.92121 A20 1.87521 -0.00001 0.00000 0.00037 0.00037 1.87558 A21 1.98195 0.00000 0.00000 0.00010 0.00010 1.98204 A22 1.85792 0.00000 0.00000 -0.00025 -0.00025 1.85768 A23 1.91883 0.00001 0.00000 0.00005 0.00005 1.91888 A24 1.90370 0.00001 0.00000 0.00004 0.00004 1.90375 A25 1.98216 -0.00002 0.00000 -0.00028 -0.00029 1.98187 A26 1.92100 0.00000 0.00000 0.00049 0.00049 1.92149 A27 1.87580 0.00000 0.00000 -0.00038 -0.00038 1.87543 A28 1.91874 0.00001 0.00000 0.00012 0.00012 1.91886 A29 1.90371 0.00002 0.00000 0.00009 0.00009 1.90381 A30 1.85772 -0.00001 0.00000 -0.00004 -0.00004 1.85768 A31 1.54678 0.00001 0.00000 -0.00001 -0.00001 1.54677 A32 1.87804 0.00000 0.00000 -0.00059 -0.00059 1.87745 A33 1.74487 -0.00001 0.00000 0.00088 0.00088 1.74574 A34 2.20166 -0.00001 0.00000 0.00005 0.00005 2.20172 A35 2.10347 -0.00001 0.00000 -0.00015 -0.00015 2.10333 A36 1.86747 0.00001 0.00000 -0.00002 -0.00002 1.86745 A37 1.87717 0.00000 0.00000 0.00045 0.00045 1.87762 A38 1.54652 0.00000 0.00000 0.00019 0.00019 1.54671 A39 1.74674 -0.00001 0.00000 -0.00109 -0.00109 1.74565 A40 2.20183 -0.00001 0.00000 -0.00015 -0.00015 2.20169 A41 1.86739 0.00001 0.00000 0.00008 0.00008 1.86747 A42 2.10308 -0.00001 0.00000 0.00025 0.00025 2.10332 A43 2.35203 -0.00001 0.00000 -0.00002 -0.00002 2.35202 A44 1.90274 0.00000 0.00000 0.00002 0.00002 1.90276 A45 2.02837 0.00001 0.00000 0.00000 0.00000 2.02837 A46 2.35202 0.00000 0.00000 -0.00001 -0.00001 2.35201 A47 1.90278 -0.00001 0.00000 -0.00003 -0.00003 1.90275 A48 2.02835 0.00001 0.00000 0.00004 0.00004 2.02839 A49 1.88435 -0.00002 0.00000 -0.00006 -0.00006 1.88430 D1 0.01815 0.00000 0.00000 0.00031 0.00031 0.01845 D2 -2.95376 0.00000 0.00000 0.00024 0.00024 -2.95352 D3 -2.72417 0.00000 0.00000 0.00091 0.00091 -2.72326 D4 0.58710 0.00001 0.00000 0.00085 0.00085 0.58795 D5 1.82209 0.00000 0.00000 -0.00003 -0.00003 1.82206 D6 -1.14982 0.00000 0.00000 -0.00009 -0.00009 -1.14991 D7 2.96791 0.00000 0.00000 -0.00363 -0.00363 2.96428 D8 0.80829 -0.00001 0.00000 -0.00396 -0.00396 0.80433 D9 -1.20796 0.00000 0.00000 -0.00395 -0.00395 -1.21191 D10 -0.55856 -0.00001 0.00000 -0.00433 -0.00433 -0.56289 D11 -2.71818 -0.00001 0.00000 -0.00465 -0.00465 -2.72284 D12 1.54875 0.00000 0.00000 -0.00465 -0.00465 1.54410 D13 1.19746 0.00000 0.00000 -0.00349 -0.00349 1.19396 D14 -0.96217 -0.00001 0.00000 -0.00382 -0.00382 -0.96598 D15 -2.97841 0.00000 0.00000 -0.00381 -0.00382 -2.98223 D16 3.12922 0.00000 0.00000 -0.00228 -0.00228 3.12694 D17 -0.92546 -0.00001 0.00000 -0.00227 -0.00227 -0.92773 D18 1.18202 -0.00001 0.00000 -0.00207 -0.00207 1.17995 D19 1.00590 0.00001 0.00000 -0.00204 -0.00204 1.00386 D20 -3.04879 0.00000 0.00000 -0.00203 -0.00203 -3.05082 D21 -0.94131 0.00000 0.00000 -0.00182 -0.00182 -0.94313 D22 -1.10505 -0.00001 0.00000 -0.00192 -0.00192 -1.10697 D23 1.12345 -0.00001 0.00000 -0.00191 -0.00191 1.12154 D24 -3.05226 -0.00002 0.00000 -0.00171 -0.00171 -3.05396 D25 2.97207 0.00000 0.00000 0.00069 0.00069 2.97277 D26 -0.00071 0.00000 0.00000 0.00084 0.00084 0.00012 D27 -0.00053 0.00000 0.00000 0.00061 0.00061 0.00008 D28 -2.97332 0.00000 0.00000 0.00075 0.00075 -2.97257 D29 2.95362 0.00000 0.00000 0.00002 0.00002 2.95364 D30 -0.58856 0.00000 0.00000 0.00091 0.00091 -0.58765 D31 1.14991 0.00000 0.00000 -0.00006 -0.00006 1.14985 D32 -0.01846 0.00000 0.00000 0.00016 0.00016 -0.01830 D33 2.72255 0.00000 0.00000 0.00105 0.00105 2.72360 D34 -1.82216 0.00000 0.00000 0.00008 0.00008 -1.82209 D35 2.72593 0.00001 0.00000 -0.00446 -0.00446 2.72146 D36 -1.54082 -0.00001 0.00000 -0.00472 -0.00472 -1.54554 D37 0.56594 0.00000 0.00000 -0.00435 -0.00435 0.56159 D38 -0.80187 0.00001 0.00000 -0.00360 -0.00360 -0.80547 D39 1.21457 -0.00001 0.00000 -0.00386 -0.00386 1.21071 D40 -2.96186 0.00000 0.00000 -0.00349 -0.00349 -2.96535 D41 0.96878 0.00000 0.00000 -0.00397 -0.00397 0.96480 D42 2.98522 -0.00001 0.00000 -0.00423 -0.00423 2.98099 D43 -1.19121 -0.00001 0.00000 -0.00386 -0.00386 -1.19507 D44 3.05252 -0.00001 0.00000 -0.00214 -0.00214 3.05038 D45 -1.00207 -0.00001 0.00000 -0.00221 -0.00221 -1.00428 D46 0.94473 0.00000 0.00000 -0.00206 -0.00206 0.94267 D47 0.92908 0.00000 0.00000 -0.00193 -0.00193 0.92715 D48 -3.12551 0.00000 0.00000 -0.00200 -0.00200 -3.12751 D49 -1.17871 0.00001 0.00000 -0.00184 -0.00184 -1.18056 D50 -1.12044 0.00001 0.00000 -0.00147 -0.00147 -1.12191 D51 1.10815 0.00001 0.00000 -0.00154 -0.00154 1.10661 D52 3.05495 0.00002 0.00000 -0.00138 -0.00138 3.05356 D53 -0.00485 0.00001 0.00000 0.00570 0.00570 0.00085 D54 2.15600 0.00001 0.00000 0.00623 0.00623 2.16222 D55 -2.09639 0.00001 0.00000 0.00630 0.00630 -2.09009 D56 -2.16632 0.00001 0.00000 0.00602 0.00602 -2.16030 D57 -0.00547 0.00001 0.00000 0.00654 0.00654 0.00108 D58 2.02534 0.00002 0.00000 0.00662 0.00662 2.03195 D59 2.08578 0.00001 0.00000 0.00626 0.00626 2.09204 D60 -2.03655 0.00001 0.00000 0.00679 0.00679 -2.02977 D61 -0.00575 0.00001 0.00000 0.00686 0.00686 0.00111 D62 -0.00222 -0.00001 0.00000 0.00246 0.00246 0.00024 D63 -1.77398 -0.00001 0.00000 0.00192 0.00192 -1.77207 D64 1.86138 -0.00001 0.00000 0.00145 0.00145 1.86283 D65 1.77050 0.00001 0.00000 0.00199 0.00199 1.77250 D66 -0.00126 0.00000 0.00000 0.00145 0.00145 0.00019 D67 -2.64908 0.00000 0.00000 0.00098 0.00098 -2.64810 D68 -1.86410 0.00000 0.00000 0.00172 0.00172 -1.86238 D69 2.64732 0.00000 0.00000 0.00118 0.00118 2.64849 D70 -0.00050 0.00000 0.00000 0.00071 0.00071 0.00021 D71 1.20275 0.00000 0.00000 -0.00034 -0.00033 1.20242 D72 -1.94897 0.00000 0.00000 -0.00026 -0.00026 -1.94922 D73 -0.44348 0.00000 0.00000 -0.00082 -0.00082 -0.44429 D74 2.68799 0.00000 0.00000 -0.00074 -0.00074 2.68725 D75 -3.12540 0.00000 0.00000 -0.00063 -0.00063 -3.12603 D76 0.00607 0.00000 0.00000 -0.00055 -0.00055 0.00552 D77 -1.20226 0.00000 0.00000 -0.00049 -0.00049 -1.20275 D78 1.94959 0.00000 0.00000 -0.00057 -0.00057 1.94902 D79 3.12611 0.00000 0.00000 -0.00057 -0.00057 3.12554 D80 -0.00522 0.00000 0.00000 -0.00065 -0.00065 -0.00587 D81 0.44471 0.00000 0.00000 -0.00087 -0.00087 0.44383 D82 -2.68662 0.00000 0.00000 -0.00096 -0.00096 -2.68758 D83 -0.00934 0.00000 0.00000 0.00014 0.00014 -0.00920 D84 3.12424 0.00000 0.00000 0.00020 0.00020 3.12445 D85 0.00902 0.00000 0.00000 0.00031 0.00031 0.00933 D86 -3.12445 0.00000 0.00000 0.00024 0.00024 -3.12421 Item Value Threshold Converged? Maximum Force 0.000062 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.011540 0.001800 NO RMS Displacement 0.002383 0.001200 NO Predicted change in Energy=-5.013628D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.204987 1.400055 -0.260185 2 1 0 1.072509 2.491077 -0.174382 3 6 0 0.800896 0.739036 -1.417946 4 1 0 0.364177 1.296392 -2.260573 5 6 0 0.770594 -0.657807 -1.404634 6 1 0 0.309848 -1.211710 -2.236679 7 6 0 1.145969 -1.313544 -0.234303 8 1 0 0.966480 -2.395975 -0.127742 9 6 0 2.207088 -0.732401 0.636114 10 1 0 2.087224 -1.102362 1.689029 11 1 0 3.196933 -1.125979 0.270820 12 6 0 2.240656 0.790164 0.621126 13 1 0 2.138799 1.185653 1.666619 14 1 0 3.246304 1.132542 0.247484 15 6 0 -0.495171 -0.613111 0.987247 16 1 0 -0.136125 -1.258263 1.793062 17 6 0 -0.464320 0.794977 0.973969 18 1 0 -0.076871 1.438832 1.767578 19 6 0 -1.646068 -1.031347 0.139708 20 6 0 -1.596317 1.247202 0.118467 21 8 0 -2.133471 -2.103938 -0.179318 22 8 0 -2.036709 2.333927 -0.220467 23 8 0 -2.280687 0.117656 -0.372360 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102380 0.000000 3 C 1.393071 2.165611 0.000000 4 H 2.172386 2.506232 1.100632 0.000000 5 C 2.394422 3.394134 1.397235 2.171797 0.000000 6 H 3.395456 4.306432 2.171834 2.508805 1.100634 7 C 2.714365 3.805802 2.394404 3.395400 1.393044 8 H 3.805821 4.888425 3.394163 4.306428 2.165653 9 C 2.520898 3.512119 2.891654 3.987872 2.496744 10 H 3.292395 4.173098 3.833885 4.931761 3.391444 11 H 3.260470 4.218350 3.474364 4.505590 2.985541 12 C 1.490398 2.211449 2.496665 3.475864 2.891610 13 H 2.151870 2.496075 3.391754 4.310961 3.834439 14 H 2.120440 2.597879 2.984716 3.824115 3.473325 15 C 2.915384 3.666468 3.048449 3.864327 2.706521 16 H 3.616775 4.403315 3.895867 4.817522 3.377565 17 C 2.162369 2.560724 2.706502 3.376401 3.048499 18 H 2.399268 2.489880 3.377536 4.054728 3.895770 19 C 3.768309 4.460582 3.398261 3.901386 2.892193 20 C 2.830909 2.958989 2.892305 3.083146 3.398701 21 O 4.840435 5.602901 4.269333 4.704478 3.467893 22 O 3.373765 3.113529 3.468377 3.317042 4.270091 23 O 3.715785 4.112937 3.312932 3.456889 3.313193 6 7 8 9 10 6 H 0.000000 7 C 2.172321 0.000000 8 H 2.506245 1.102374 0.000000 9 C 3.475946 1.490412 2.211349 0.000000 10 H 4.310708 2.151689 2.496028 1.122439 0.000000 11 H 3.824940 2.120563 2.597434 1.126116 1.800925 12 C 3.987803 2.521049 3.512237 1.523008 2.178443 13 H 4.932358 3.293206 4.173982 2.178424 2.288706 14 H 4.504372 3.259888 4.217680 2.170026 2.901089 15 C 3.376400 2.162436 2.560905 2.727587 2.720410 16 H 4.054611 2.399381 2.489903 2.665654 2.231235 17 C 3.864504 2.915272 3.666488 3.095715 3.259077 18 H 4.817573 3.616413 4.403018 3.348274 3.338734 19 C 3.083076 2.831076 2.959586 3.896486 4.042636 20 C 3.902106 3.768554 4.461087 4.318875 4.642800 21 O 3.316415 3.373791 3.114104 4.624554 4.723149 22 O 4.705634 4.840834 5.603546 5.305272 5.697463 23 O 3.457423 3.716095 4.113670 4.677579 4.981607 11 12 13 14 15 11 H 0.000000 12 C 2.169973 0.000000 13 H 2.900267 1.122427 0.000000 14 H 2.259181 1.126125 1.800925 0.000000 15 C 3.795779 3.096446 3.261119 4.194424 0.000000 16 H 3.666606 3.349414 3.341256 4.421039 1.092919 17 C 4.193956 2.727896 2.721878 3.796112 1.408489 18 H 4.419993 2.665719 2.232373 3.667151 2.234807 19 C 4.845700 4.319293 4.644542 5.350639 1.489231 20 C 5.350743 3.896654 4.043718 4.845696 2.329821 21 O 5.438036 5.305613 5.699227 6.292769 2.503491 22 O 6.293118 4.624645 4.723822 5.438064 3.538353 23 O 5.653728 4.677802 4.982962 5.653480 2.360215 16 17 18 19 20 16 H 0.000000 17 C 2.234820 0.000000 18 H 2.697866 1.092924 0.000000 19 C 2.250555 2.329802 3.348750 0.000000 20 C 3.348698 1.489230 2.250557 2.279191 0.000000 21 O 2.931696 3.538339 4.535552 1.220570 3.406957 22 O 4.535454 2.503488 2.931635 3.406963 1.220570 23 O 3.343852 2.360202 3.343897 1.408958 1.408953 21 22 23 21 O 0.000000 22 O 4.439111 0.000000 23 O 2.234819 2.234828 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 1.303351 -1.357112 0.297214 2 1 0 1.152999 -2.444137 0.192262 3 6 0 0.846017 -0.698241 1.436240 4 1 0 0.348768 -1.253754 2.245893 5 6 0 0.846232 0.698995 1.435952 6 1 0 0.349231 1.255051 2.245388 7 6 0 1.303616 1.357252 0.296623 8 1 0 1.153739 2.444288 0.191186 9 6 0 2.401494 0.761215 -0.516232 10 1 0 2.351633 1.143494 -1.570388 11 1 0 3.376285 1.129675 -0.089433 12 6 0 2.401770 -0.761793 -0.515409 13 1 0 2.353184 -1.145211 -1.569198 14 1 0 3.376208 -1.129505 -0.087136 15 6 0 -0.277368 0.704214 -1.026314 16 1 0 0.142062 1.348851 -1.802841 17 6 0 -0.277271 -0.704275 -1.026145 18 1 0 0.142405 -1.349015 -1.802460 19 6 0 -1.466963 1.139561 -0.243278 20 6 0 -1.466962 -1.139630 -0.243262 21 8 0 -1.949384 2.219519 0.057974 22 8 0 -1.949508 -2.219592 0.057776 23 8 0 -2.154858 -0.000034 0.218549 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578045 0.8581170 0.6509770 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 468.6250338086 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: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\extended\opt ts endo am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000386 -0.000014 -0.000073 Ang= 0.05 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) = -0.515047518652E-01 A.U. after 12 cycles NFock= 11 Conv=0.31D-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 -0.000071170 0.000076263 -0.000072217 2 1 0.000004317 -0.000000698 0.000006199 3 6 -0.000004457 0.000001085 0.000007166 4 1 0.000003710 0.000003862 0.000004178 5 6 -0.000007850 -0.000003988 -0.000001291 6 1 0.000004015 0.000002331 -0.000000042 7 6 -0.000049161 -0.000057281 -0.000042734 8 1 -0.000006831 -0.000001353 -0.000000679 9 6 0.000073996 0.000043563 0.000058972 10 1 0.000011098 0.000002527 0.000005393 11 1 0.000000457 0.000000536 -0.000003837 12 6 0.000054513 -0.000064517 0.000042812 13 1 -0.000008260 0.000003221 -0.000002253 14 1 0.000003451 -0.000005592 0.000003592 15 6 -0.000008909 0.000015742 -0.000017095 16 1 0.000000429 -0.000006204 0.000000602 17 6 -0.000006188 -0.000006874 0.000004320 18 1 -0.000000303 0.000003024 0.000002951 19 6 -0.000000604 -0.000021435 -0.000004531 20 6 0.000002349 0.000017309 -0.000003269 21 8 -0.000002340 -0.000001132 0.000004017 22 8 0.000002367 -0.000000385 -0.000000964 23 8 0.000005370 -0.000000005 0.000008708 ------------------------------------------------------------------- Cartesian Forces: Max 0.000076263 RMS 0.000025761 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000096483 RMS 0.000011721 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 8 9 11 12 13 14 15 19 20 21 22 23 24 25 26 28 29 30 31 32 34 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 --- -0.08417 0.00126 0.00370 0.00813 0.00843 Eigenvalues --- 0.00973 0.01101 0.01613 0.01657 0.02118 Eigenvalues --- 0.02556 0.03027 0.03097 0.03242 0.03508 Eigenvalues --- 0.03526 0.03619 0.03788 0.03971 0.04000 Eigenvalues --- 0.04051 0.04290 0.04535 0.04942 0.05897 Eigenvalues --- 0.06241 0.06720 0.06873 0.07184 0.07542 Eigenvalues --- 0.08857 0.09487 0.09726 0.10028 0.10843 Eigenvalues --- 0.13588 0.15262 0.16979 0.17621 0.24284 Eigenvalues --- 0.29899 0.30015 0.30573 0.31796 0.32295 Eigenvalues --- 0.32367 0.32759 0.33639 0.33898 0.35497 Eigenvalues --- 0.35791 0.36308 0.37118 0.38124 0.38941 Eigenvalues --- 0.41383 0.42415 0.49159 0.60837 0.62390 Eigenvalues --- 0.76039 1.18746 1.19604 Eigenvectors required to have negative eigenvalues: R11 R4 R6 D33 D69 1 0.57440 0.55843 0.16710 0.12375 0.12250 D63 D3 D30 D82 D4 1 0.12238 -0.12195 0.12107 -0.11823 -0.11409 RFO step: Lambda0=2.873028204D-10 Lambda=-1.08093730D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00034066 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08320 0.00000 0.00000 -0.00003 -0.00003 2.08317 R2 2.63252 -0.00001 0.00000 -0.00004 -0.00004 2.63248 R3 2.81644 0.00009 0.00000 0.00031 0.00031 2.81675 R4 4.08629 0.00000 0.00000 0.00003 0.00003 4.08632 R5 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R6 2.64039 0.00002 0.00000 0.00002 0.00002 2.64041 R7 2.07990 0.00000 0.00000 0.00000 0.00000 2.07989 R8 2.63247 0.00001 0.00000 0.00002 0.00002 2.63249 R9 2.08318 0.00000 0.00000 -0.00002 -0.00002 2.08317 R10 2.81647 0.00010 0.00000 0.00026 0.00026 2.81673 R11 4.08641 0.00001 0.00000 -0.00008 -0.00008 4.08633 R12 2.12110 0.00000 0.00000 -0.00001 -0.00001 2.12109 R13 2.12805 0.00000 0.00000 0.00000 0.00000 2.12805 R14 2.87807 -0.00002 0.00000 -0.00009 -0.00009 2.87798 R15 2.12108 0.00000 0.00000 0.00000 0.00000 2.12108 R16 2.12807 0.00000 0.00000 -0.00002 -0.00002 2.12805 R17 2.06532 0.00000 0.00000 0.00002 0.00002 2.06534 R18 2.66166 0.00001 0.00000 0.00000 0.00000 2.66166 R19 2.81424 0.00000 0.00000 -0.00001 -0.00001 2.81423 R20 2.06533 0.00000 0.00000 0.00001 0.00001 2.06534 R21 2.81424 0.00000 0.00000 0.00000 0.00000 2.81424 R22 2.30654 0.00000 0.00000 0.00000 0.00000 2.30654 R23 2.66254 0.00001 0.00000 0.00001 0.00001 2.66255 R24 2.30654 0.00000 0.00000 0.00000 0.00000 2.30654 R25 2.66254 0.00001 0.00000 0.00002 0.00002 2.66255 A1 2.09375 0.00001 0.00000 0.00019 0.00019 2.09394 A2 2.02916 0.00000 0.00000 -0.00010 -0.00010 2.02906 A3 1.71100 0.00000 0.00000 0.00011 0.00011 1.71110 A4 2.09305 -0.00001 0.00000 -0.00006 -0.00006 2.09300 A5 1.68870 -0.00001 0.00000 -0.00009 -0.00009 1.68860 A6 1.65534 0.00000 0.00000 -0.00011 -0.00011 1.65523 A7 2.10723 -0.00001 0.00000 -0.00007 -0.00007 2.10716 A8 2.06320 0.00001 0.00000 0.00006 0.00006 2.06326 A9 2.10011 0.00000 0.00000 0.00002 0.00002 2.10014 A10 2.10017 -0.00001 0.00000 -0.00007 -0.00007 2.10010 A11 2.06321 0.00001 0.00000 0.00008 0.00008 2.06328 A12 2.10716 0.00000 0.00000 -0.00001 -0.00001 2.10716 A13 2.09387 0.00000 0.00000 0.00003 0.00003 2.09390 A14 2.09318 0.00000 0.00000 -0.00016 -0.00016 2.09302 A15 1.68868 -0.00001 0.00000 -0.00004 -0.00004 1.68864 A16 2.02900 0.00000 0.00000 0.00009 0.00009 2.02908 A17 1.71113 0.00000 0.00000 -0.00001 -0.00001 1.71113 A18 1.65502 0.00001 0.00000 0.00015 0.00015 1.65517 A19 1.92121 0.00001 0.00000 0.00009 0.00009 1.92130 A20 1.87558 0.00000 0.00000 -0.00011 -0.00011 1.87547 A21 1.98204 -0.00002 0.00000 -0.00006 -0.00006 1.98198 A22 1.85768 0.00000 0.00000 0.00002 0.00002 1.85770 A23 1.91888 0.00000 0.00000 0.00001 0.00001 1.91889 A24 1.90375 0.00000 0.00000 0.00005 0.00005 1.90380 A25 1.98187 0.00001 0.00000 0.00013 0.00013 1.98201 A26 1.92149 -0.00001 0.00000 -0.00020 -0.00020 1.92129 A27 1.87543 0.00000 0.00000 0.00002 0.00002 1.87544 A28 1.91886 0.00000 0.00000 0.00004 0.00004 1.91890 A29 1.90381 -0.00001 0.00000 -0.00003 -0.00003 1.90378 A30 1.85768 0.00000 0.00000 0.00004 0.00004 1.85772 A31 1.54677 0.00000 0.00000 -0.00005 -0.00005 1.54671 A32 1.87745 0.00000 0.00000 0.00012 0.00012 1.87757 A33 1.74574 0.00000 0.00000 -0.00006 -0.00006 1.74568 A34 2.20172 0.00000 0.00000 0.00000 0.00000 2.20172 A35 2.10333 0.00000 0.00000 -0.00004 -0.00004 2.10329 A36 1.86745 0.00000 0.00000 0.00004 0.00004 1.86749 A37 1.87762 0.00000 0.00000 -0.00003 -0.00003 1.87759 A38 1.54671 0.00000 0.00000 -0.00004 -0.00004 1.54667 A39 1.74565 -0.00001 0.00000 0.00011 0.00011 1.74576 A40 2.20169 0.00000 0.00000 0.00003 0.00003 2.20172 A41 1.86747 0.00000 0.00000 0.00000 0.00000 1.86747 A42 2.10332 0.00000 0.00000 -0.00004 -0.00004 2.10328 A43 2.35202 0.00000 0.00000 0.00002 0.00002 2.35204 A44 1.90276 -0.00001 0.00000 -0.00005 -0.00005 1.90271 A45 2.02837 0.00001 0.00000 0.00002 0.00002 2.02839 A46 2.35201 0.00000 0.00000 0.00002 0.00002 2.35203 A47 1.90275 -0.00001 0.00000 -0.00003 -0.00003 1.90272 A48 2.02839 0.00001 0.00000 0.00000 0.00000 2.02839 A49 1.88430 0.00001 0.00000 0.00004 0.00004 1.88434 D1 0.01845 0.00000 0.00000 -0.00001 -0.00001 0.01844 D2 -2.95352 0.00000 0.00000 -0.00008 -0.00008 -2.95360 D3 -2.72326 0.00000 0.00000 -0.00009 -0.00009 -2.72335 D4 0.58795 0.00000 0.00000 -0.00016 -0.00016 0.58779 D5 1.82206 0.00000 0.00000 0.00011 0.00011 1.82217 D6 -1.14991 0.00000 0.00000 0.00004 0.00004 -1.14987 D7 2.96428 0.00000 0.00000 0.00046 0.00046 2.96474 D8 0.80433 0.00000 0.00000 0.00046 0.00046 0.80480 D9 -1.21191 0.00000 0.00000 0.00051 0.00051 -1.21140 D10 -0.56289 0.00000 0.00000 0.00060 0.00060 -0.56229 D11 -2.72284 0.00000 0.00000 0.00060 0.00060 -2.72224 D12 1.54410 0.00000 0.00000 0.00065 0.00065 1.54476 D13 1.19396 -0.00001 0.00000 0.00041 0.00041 1.19438 D14 -0.96598 -0.00001 0.00000 0.00042 0.00042 -0.96557 D15 -2.98223 -0.00001 0.00000 0.00047 0.00047 -2.98176 D16 3.12694 0.00000 0.00000 0.00041 0.00041 3.12735 D17 -0.92773 0.00000 0.00000 0.00042 0.00042 -0.92731 D18 1.17995 0.00000 0.00000 0.00038 0.00038 1.18033 D19 1.00386 -0.00001 0.00000 0.00022 0.00022 1.00407 D20 -3.05082 0.00000 0.00000 0.00023 0.00023 -3.05059 D21 -0.94313 -0.00001 0.00000 0.00019 0.00019 -0.94295 D22 -1.10697 0.00000 0.00000 0.00031 0.00031 -1.10666 D23 1.12154 0.00000 0.00000 0.00032 0.00032 1.12186 D24 -3.05396 0.00000 0.00000 0.00028 0.00028 -3.05368 D25 2.97277 0.00000 0.00000 -0.00005 -0.00005 2.97272 D26 0.00012 0.00000 0.00000 -0.00009 -0.00009 0.00003 D27 0.00008 0.00000 0.00000 -0.00011 -0.00011 -0.00004 D28 -2.97257 0.00000 0.00000 -0.00015 -0.00015 -2.97272 D29 2.95364 -0.00001 0.00000 -0.00005 -0.00005 2.95358 D30 -0.58765 0.00000 0.00000 -0.00015 -0.00015 -0.58780 D31 1.14985 0.00000 0.00000 -0.00003 -0.00003 1.14982 D32 -0.01830 -0.00001 0.00000 -0.00009 -0.00009 -0.01839 D33 2.72360 0.00000 0.00000 -0.00019 -0.00019 2.72341 D34 -1.82209 0.00000 0.00000 -0.00007 -0.00007 -1.82215 D35 2.72146 -0.00001 0.00000 0.00061 0.00061 2.72207 D36 -1.54554 0.00000 0.00000 0.00062 0.00062 -1.54492 D37 0.56159 0.00000 0.00000 0.00057 0.00057 0.56215 D38 -0.80547 0.00000 0.00000 0.00051 0.00051 -0.80496 D39 1.21071 0.00000 0.00000 0.00052 0.00052 1.21123 D40 -2.96535 0.00000 0.00000 0.00046 0.00046 -2.96488 D41 0.96480 0.00000 0.00000 0.00059 0.00059 0.96540 D42 2.98099 0.00001 0.00000 0.00061 0.00061 2.98159 D43 -1.19507 0.00001 0.00000 0.00055 0.00055 -1.19452 D44 3.05038 0.00000 0.00000 0.00033 0.00033 3.05071 D45 -1.00428 0.00000 0.00000 0.00034 0.00034 -1.00394 D46 0.94267 0.00001 0.00000 0.00039 0.00039 0.94306 D47 0.92715 0.00000 0.00000 0.00031 0.00031 0.92746 D48 -3.12751 0.00000 0.00000 0.00031 0.00031 -3.12720 D49 -1.18056 0.00001 0.00000 0.00036 0.00036 -1.18019 D50 -1.12191 0.00000 0.00000 0.00019 0.00019 -1.12172 D51 1.10661 0.00000 0.00000 0.00019 0.00019 1.10681 D52 3.05356 0.00000 0.00000 0.00024 0.00024 3.05381 D53 0.00085 0.00000 0.00000 -0.00075 -0.00075 0.00009 D54 2.16222 0.00000 0.00000 -0.00089 -0.00089 2.16134 D55 -2.09009 0.00000 0.00000 -0.00084 -0.00084 -2.09093 D56 -2.16030 0.00000 0.00000 -0.00084 -0.00084 -2.16114 D57 0.00108 -0.00001 0.00000 -0.00097 -0.00097 0.00010 D58 2.03195 -0.00001 0.00000 -0.00093 -0.00093 2.03103 D59 2.09204 0.00000 0.00000 -0.00090 -0.00090 2.09114 D60 -2.02977 0.00000 0.00000 -0.00104 -0.00104 -2.03080 D61 0.00111 0.00000 0.00000 -0.00099 -0.00099 0.00012 D62 0.00024 0.00001 0.00000 -0.00030 -0.00030 -0.00006 D63 -1.77207 0.00000 0.00000 -0.00024 -0.00024 -1.77231 D64 1.86283 0.00000 0.00000 -0.00019 -0.00019 1.86264 D65 1.77250 0.00001 0.00000 -0.00027 -0.00027 1.77222 D66 0.00019 0.00000 0.00000 -0.00021 -0.00021 -0.00002 D67 -2.64810 0.00000 0.00000 -0.00017 -0.00017 -2.64826 D68 -1.86238 0.00000 0.00000 -0.00029 -0.00029 -1.86268 D69 2.64849 0.00000 0.00000 -0.00023 -0.00023 2.64826 D70 0.00021 0.00000 0.00000 -0.00018 -0.00018 0.00003 D71 1.20242 0.00000 0.00000 0.00005 0.00005 1.20247 D72 -1.94922 0.00000 0.00000 -0.00001 -0.00001 -1.94923 D73 -0.44429 0.00000 0.00000 0.00016 0.00016 -0.44414 D74 2.68725 0.00000 0.00000 0.00010 0.00010 2.68735 D75 -3.12603 0.00000 0.00000 0.00016 0.00016 -3.12587 D76 0.00552 0.00000 0.00000 0.00010 0.00010 0.00562 D77 -1.20275 0.00000 0.00000 0.00021 0.00021 -1.20254 D78 1.94902 0.00001 0.00000 0.00022 0.00022 1.94924 D79 3.12554 0.00000 0.00000 0.00021 0.00021 3.12575 D80 -0.00587 0.00000 0.00000 0.00021 0.00021 -0.00567 D81 0.44383 0.00000 0.00000 0.00023 0.00023 0.44406 D82 -2.68758 0.00000 0.00000 0.00023 0.00023 -2.68735 D83 -0.00920 0.00000 0.00000 0.00003 0.00003 -0.00917 D84 3.12445 0.00000 0.00000 -0.00002 -0.00002 3.12443 D85 0.00933 0.00000 0.00000 -0.00014 -0.00014 0.00919 D86 -3.12421 0.00000 0.00000 -0.00014 -0.00014 -3.12435 Item Value Threshold Converged? Maximum Force 0.000096 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001576 0.001800 YES RMS Displacement 0.000341 0.001200 YES Predicted change in Energy=-5.390334D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1024 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3931 -DE/DX = 0.0 ! ! R3 R(1,12) 1.4904 -DE/DX = 0.0001 ! ! R4 R(1,17) 2.1624 -DE/DX = 0.0 ! ! R5 R(3,4) 1.1006 -DE/DX = 0.0 ! ! R6 R(3,5) 1.3972 -DE/DX = 0.0 ! ! R7 R(5,6) 1.1006 -DE/DX = 0.0 ! ! R8 R(5,7) 1.393 -DE/DX = 0.0 ! ! R9 R(7,8) 1.1024 -DE/DX = 0.0 ! ! R10 R(7,9) 1.4904 -DE/DX = 0.0001 ! ! R11 R(7,15) 2.1624 -DE/DX = 0.0 ! ! R12 R(9,10) 1.1224 -DE/DX = 0.0 ! ! R13 R(9,11) 1.1261 -DE/DX = 0.0 ! ! R14 R(9,12) 1.523 -DE/DX = 0.0 ! ! R15 R(12,13) 1.1224 -DE/DX = 0.0 ! ! R16 R(12,14) 1.1261 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0929 -DE/DX = 0.0 ! ! R18 R(15,17) 1.4085 -DE/DX = 0.0 ! ! R19 R(15,19) 1.4892 -DE/DX = 0.0 ! ! R20 R(17,18) 1.0929 -DE/DX = 0.0 ! ! R21 R(17,20) 1.4892 -DE/DX = 0.0 ! ! R22 R(19,21) 1.2206 -DE/DX = 0.0 ! ! R23 R(19,23) 1.409 -DE/DX = 0.0 ! ! R24 R(20,22) 1.2206 -DE/DX = 0.0 ! ! R25 R(20,23) 1.409 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.9632 -DE/DX = 0.0 ! ! A2 A(2,1,12) 116.2623 -DE/DX = 0.0 ! ! A3 A(2,1,17) 98.033 -DE/DX = 0.0 ! ! A4 A(3,1,12) 119.9232 -DE/DX = 0.0 ! ! A5 A(3,1,17) 96.7552 -DE/DX = 0.0 ! ! A6 A(12,1,17) 94.8441 -DE/DX = 0.0 ! ! A7 A(1,3,4) 120.7356 -DE/DX = 0.0 ! ! A8 A(1,3,5) 118.2126 -DE/DX = 0.0 ! ! A9 A(4,3,5) 120.3276 -DE/DX = 0.0 ! ! A10 A(3,5,6) 120.3309 -DE/DX = 0.0 ! ! A11 A(3,5,7) 118.213 -DE/DX = 0.0 ! ! A12 A(6,5,7) 120.7315 -DE/DX = 0.0 ! ! A13 A(5,7,8) 119.9698 -DE/DX = 0.0 ! ! A14 A(5,7,9) 119.9303 -DE/DX = 0.0 ! ! A15 A(5,7,15) 96.754 -DE/DX = 0.0 ! ! A16 A(8,7,9) 116.253 -DE/DX = 0.0 ! ! A17 A(8,7,15) 98.0406 -DE/DX = 0.0 ! ! A18 A(9,7,15) 94.8259 -DE/DX = 0.0 ! ! A19 A(7,9,10) 110.0772 -DE/DX = 0.0 ! ! A20 A(7,9,11) 107.4629 -DE/DX = 0.0 ! ! A21 A(7,9,12) 113.5627 -DE/DX = 0.0 ! ! A22 A(10,9,11) 106.4371 -DE/DX = 0.0 ! ! A23 A(10,9,12) 109.9436 -DE/DX = 0.0 ! ! A24 A(11,9,12) 109.0767 -DE/DX = 0.0 ! ! A25 A(1,12,9) 113.553 -DE/DX = 0.0 ! ! A26 A(1,12,13) 110.0932 -DE/DX = 0.0 ! ! A27 A(1,12,14) 107.454 -DE/DX = 0.0 ! ! A28 A(9,12,13) 109.9428 -DE/DX = 0.0 ! ! A29 A(9,12,14) 109.0802 -DE/DX = 0.0 ! ! A30 A(13,12,14) 106.4372 -DE/DX = 0.0 ! ! A31 A(7,15,16) 88.6231 -DE/DX = 0.0 ! ! A32 A(7,15,17) 107.5698 -DE/DX = 0.0 ! ! A33 A(7,15,19) 100.0238 -DE/DX = 0.0 ! ! A34 A(16,15,17) 126.1491 -DE/DX = 0.0 ! ! A35 A(16,15,19) 120.5116 -DE/DX = 0.0 ! ! A36 A(17,15,19) 106.9971 -DE/DX = 0.0 ! ! A37 A(1,17,15) 107.5797 -DE/DX = 0.0 ! ! A38 A(1,17,18) 88.62 -DE/DX = 0.0 ! ! A39 A(1,17,20) 100.0182 -DE/DX = 0.0 ! ! A40 A(15,17,18) 126.1474 -DE/DX = 0.0 ! ! A41 A(15,17,20) 106.9983 -DE/DX = 0.0 ! ! A42 A(18,17,20) 120.5115 -DE/DX = 0.0 ! ! A43 A(15,19,21) 134.7606 -DE/DX = 0.0 ! ! A44 A(15,19,23) 109.0201 -DE/DX = 0.0 ! ! A45 A(21,19,23) 116.2171 -DE/DX = 0.0 ! ! A46 A(17,20,22) 134.7602 -DE/DX = 0.0 ! ! A47 A(17,20,23) 109.0194 -DE/DX = 0.0 ! ! A48 A(22,20,23) 116.2181 -DE/DX = 0.0 ! ! A49 A(19,23,20) 107.9622 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 1.0573 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -169.2242 -DE/DX = 0.0 ! ! D3 D(12,1,3,4) -156.0315 -DE/DX = 0.0 ! ! D4 D(12,1,3,5) 33.687 -DE/DX = 0.0 ! ! D5 D(17,1,3,4) 104.3964 -DE/DX = 0.0 ! ! D6 D(17,1,3,5) -65.8851 -DE/DX = 0.0 ! ! D7 D(2,1,12,9) 169.8409 -DE/DX = 0.0 ! ! D8 D(2,1,12,13) 46.085 -DE/DX = 0.0 ! ! D9 D(2,1,12,14) -69.4374 -DE/DX = 0.0 ! ! D10 D(3,1,12,9) -32.251 -DE/DX = 0.0 ! ! D11 D(3,1,12,13) -156.007 -DE/DX = 0.0 ! ! D12 D(3,1,12,14) 88.4707 -DE/DX = 0.0 ! ! D13 D(17,1,12,9) 68.4091 -DE/DX = 0.0 ! ! D14 D(17,1,12,13) -55.3468 -DE/DX = 0.0 ! ! D15 D(17,1,12,14) -170.8692 -DE/DX = 0.0 ! ! D16 D(2,1,17,15) 179.1605 -DE/DX = 0.0 ! ! D17 D(2,1,17,18) -53.1553 -DE/DX = 0.0 ! ! D18 D(2,1,17,20) 67.6062 -DE/DX = 0.0 ! ! D19 D(3,1,17,15) 57.5168 -DE/DX = 0.0 ! ! D20 D(3,1,17,18) -174.799 -DE/DX = 0.0 ! ! D21 D(3,1,17,20) -54.0375 -DE/DX = 0.0 ! ! D22 D(12,1,17,15) -63.4248 -DE/DX = 0.0 ! ! D23 D(12,1,17,18) 64.2594 -DE/DX = 0.0 ! ! D24 D(12,1,17,20) -174.9791 -DE/DX = 0.0 ! ! D25 D(1,3,5,6) 170.327 -DE/DX = 0.0 ! ! D26 D(1,3,5,7) 0.0071 -DE/DX = 0.0 ! ! D27 D(4,3,5,6) 0.0044 -DE/DX = 0.0 ! ! D28 D(4,3,5,7) -170.3156 -DE/DX = 0.0 ! ! D29 D(3,5,7,8) 169.2309 -DE/DX = 0.0 ! ! D30 D(3,5,7,9) -33.6698 -DE/DX = 0.0 ! ! D31 D(3,5,7,15) 65.8818 -DE/DX = 0.0 ! ! D32 D(6,5,7,8) -1.0487 -DE/DX = 0.0 ! ! D33 D(6,5,7,9) 156.0506 -DE/DX = 0.0 ! ! D34 D(6,5,7,15) -104.3978 -DE/DX = 0.0 ! ! D35 D(5,7,9,10) 155.9283 -DE/DX = 0.0 ! ! D36 D(5,7,9,11) -88.5529 -DE/DX = 0.0 ! ! D37 D(5,7,9,12) 32.1766 -DE/DX = 0.0 ! ! D38 D(8,7,9,10) -46.1501 -DE/DX = 0.0 ! ! D39 D(8,7,9,11) 69.3686 -DE/DX = 0.0 ! ! D40 D(8,7,9,12) -169.9019 -DE/DX = 0.0 ! ! D41 D(15,7,9,10) 55.2792 -DE/DX = 0.0 ! ! D42 D(15,7,9,11) 170.7979 -DE/DX = 0.0 ! ! D43 D(15,7,9,12) -68.4726 -DE/DX = 0.0 ! ! D44 D(5,7,15,16) 174.7739 -DE/DX = 0.0 ! ! D45 D(5,7,15,17) -57.541 -DE/DX = 0.0 ! ! D46 D(5,7,15,19) 54.0111 -DE/DX = 0.0 ! ! D47 D(8,7,15,16) 53.1219 -DE/DX = 0.0 ! ! D48 D(8,7,15,17) -179.193 -DE/DX = 0.0 ! ! D49 D(8,7,15,19) -67.6408 -DE/DX = 0.0 ! ! D50 D(9,7,15,16) -64.2809 -DE/DX = 0.0 ! ! D51 D(9,7,15,17) 63.4042 -DE/DX = 0.0 ! ! D52 D(9,7,15,19) 174.9564 -DE/DX = 0.0 ! ! D53 D(7,9,12,1) 0.0484 -DE/DX = 0.0 ! ! D54 D(7,9,12,13) 123.8863 -DE/DX = 0.0 ! ! D55 D(7,9,12,14) -119.7532 -DE/DX = 0.0 ! ! D56 D(10,9,12,1) -123.7761 -DE/DX = 0.0 ! ! D57 D(10,9,12,13) 0.0617 -DE/DX = 0.0 ! ! D58 D(10,9,12,14) 116.4223 -DE/DX = 0.0 ! ! D59 D(11,9,12,1) 119.8652 -DE/DX = 0.0 ! ! D60 D(11,9,12,13) -116.297 -DE/DX = 0.0 ! ! D61 D(11,9,12,14) 0.0636 -DE/DX = 0.0 ! ! D62 D(7,15,17,1) 0.0138 -DE/DX = 0.0 ! ! D63 D(7,15,17,18) -101.532 -DE/DX = 0.0 ! ! D64 D(7,15,17,20) 106.7325 -DE/DX = 0.0 ! ! D65 D(16,15,17,1) 101.5566 -DE/DX = 0.0 ! ! D66 D(16,15,17,18) 0.0108 -DE/DX = 0.0 ! ! D67 D(16,15,17,20) -151.7247 -DE/DX = 0.0 ! ! D68 D(19,15,17,1) -106.7066 -DE/DX = 0.0 ! ! D69 D(19,15,17,18) 151.7476 -DE/DX = 0.0 ! ! D70 D(19,15,17,20) 0.0121 -DE/DX = 0.0 ! ! D71 D(7,15,19,21) 68.8934 -DE/DX = 0.0 ! ! D72 D(7,15,19,23) -111.6821 -DE/DX = 0.0 ! ! D73 D(16,15,19,21) -25.4562 -DE/DX = 0.0 ! ! D74 D(16,15,19,23) 153.9683 -DE/DX = 0.0 ! ! D75 D(17,15,19,21) -179.1083 -DE/DX = 0.0 ! ! D76 D(17,15,19,23) 0.3162 -DE/DX = 0.0 ! ! D77 D(1,17,20,22) -68.9126 -DE/DX = 0.0 ! ! D78 D(1,17,20,23) 111.6706 -DE/DX = 0.0 ! ! D79 D(15,17,20,22) 179.0803 -DE/DX = 0.0 ! ! D80 D(15,17,20,23) -0.3366 -DE/DX = 0.0 ! ! D81 D(18,17,20,22) 25.4299 -DE/DX = 0.0 ! ! D82 D(18,17,20,23) -153.987 -DE/DX = 0.0 ! ! D83 D(15,19,23,20) -0.527 -DE/DX = 0.0 ! ! D84 D(21,19,23,20) 179.0175 -DE/DX = 0.0 ! ! D85 D(17,20,23,19) 0.5345 -DE/DX = 0.0 ! ! D86 D(22,20,23,19) -179.0039 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.204987 1.400055 -0.260185 2 1 0 1.072509 2.491077 -0.174382 3 6 0 0.800896 0.739036 -1.417946 4 1 0 0.364177 1.296392 -2.260573 5 6 0 0.770594 -0.657807 -1.404634 6 1 0 0.309848 -1.211710 -2.236679 7 6 0 1.145969 -1.313544 -0.234303 8 1 0 0.966480 -2.395975 -0.127742 9 6 0 2.207088 -0.732401 0.636114 10 1 0 2.087224 -1.102362 1.689029 11 1 0 3.196933 -1.125979 0.270820 12 6 0 2.240656 0.790164 0.621126 13 1 0 2.138799 1.185653 1.666619 14 1 0 3.246304 1.132542 0.247484 15 6 0 -0.495171 -0.613111 0.987247 16 1 0 -0.136125 -1.258263 1.793062 17 6 0 -0.464320 0.794977 0.973969 18 1 0 -0.076871 1.438832 1.767578 19 6 0 -1.646068 -1.031347 0.139708 20 6 0 -1.596317 1.247202 0.118467 21 8 0 -2.133471 -2.103938 -0.179318 22 8 0 -2.036709 2.333927 -0.220467 23 8 0 -2.280687 0.117656 -0.372360 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102380 0.000000 3 C 1.393071 2.165611 0.000000 4 H 2.172386 2.506232 1.100632 0.000000 5 C 2.394422 3.394134 1.397235 2.171797 0.000000 6 H 3.395456 4.306432 2.171834 2.508805 1.100634 7 C 2.714365 3.805802 2.394404 3.395400 1.393044 8 H 3.805821 4.888425 3.394163 4.306428 2.165653 9 C 2.520898 3.512119 2.891654 3.987872 2.496744 10 H 3.292395 4.173098 3.833885 4.931761 3.391444 11 H 3.260470 4.218350 3.474364 4.505590 2.985541 12 C 1.490398 2.211449 2.496665 3.475864 2.891610 13 H 2.151870 2.496075 3.391754 4.310961 3.834439 14 H 2.120440 2.597879 2.984716 3.824115 3.473325 15 C 2.915384 3.666468 3.048449 3.864327 2.706521 16 H 3.616775 4.403315 3.895867 4.817522 3.377565 17 C 2.162369 2.560724 2.706502 3.376401 3.048499 18 H 2.399268 2.489880 3.377536 4.054728 3.895770 19 C 3.768309 4.460582 3.398261 3.901386 2.892193 20 C 2.830909 2.958989 2.892305 3.083146 3.398701 21 O 4.840435 5.602901 4.269333 4.704478 3.467893 22 O 3.373765 3.113529 3.468377 3.317042 4.270091 23 O 3.715785 4.112937 3.312932 3.456889 3.313193 6 7 8 9 10 6 H 0.000000 7 C 2.172321 0.000000 8 H 2.506245 1.102374 0.000000 9 C 3.475946 1.490412 2.211349 0.000000 10 H 4.310708 2.151689 2.496028 1.122439 0.000000 11 H 3.824940 2.120563 2.597434 1.126116 1.800925 12 C 3.987803 2.521049 3.512237 1.523008 2.178443 13 H 4.932358 3.293206 4.173982 2.178424 2.288706 14 H 4.504372 3.259888 4.217680 2.170026 2.901089 15 C 3.376400 2.162436 2.560905 2.727587 2.720410 16 H 4.054611 2.399381 2.489903 2.665654 2.231235 17 C 3.864504 2.915272 3.666488 3.095715 3.259077 18 H 4.817573 3.616413 4.403018 3.348274 3.338734 19 C 3.083076 2.831076 2.959586 3.896486 4.042636 20 C 3.902106 3.768554 4.461087 4.318875 4.642800 21 O 3.316415 3.373791 3.114104 4.624554 4.723149 22 O 4.705634 4.840834 5.603546 5.305272 5.697463 23 O 3.457423 3.716095 4.113670 4.677579 4.981607 11 12 13 14 15 11 H 0.000000 12 C 2.169973 0.000000 13 H 2.900267 1.122427 0.000000 14 H 2.259181 1.126125 1.800925 0.000000 15 C 3.795779 3.096446 3.261119 4.194424 0.000000 16 H 3.666606 3.349414 3.341256 4.421039 1.092919 17 C 4.193956 2.727896 2.721878 3.796112 1.408489 18 H 4.419993 2.665719 2.232373 3.667151 2.234807 19 C 4.845700 4.319293 4.644542 5.350639 1.489231 20 C 5.350743 3.896654 4.043718 4.845696 2.329821 21 O 5.438036 5.305613 5.699227 6.292769 2.503491 22 O 6.293118 4.624645 4.723822 5.438064 3.538353 23 O 5.653728 4.677802 4.982962 5.653480 2.360215 16 17 18 19 20 16 H 0.000000 17 C 2.234820 0.000000 18 H 2.697866 1.092924 0.000000 19 C 2.250555 2.329802 3.348750 0.000000 20 C 3.348698 1.489230 2.250557 2.279191 0.000000 21 O 2.931696 3.538339 4.535552 1.220570 3.406957 22 O 4.535454 2.503488 2.931635 3.406963 1.220570 23 O 3.343852 2.360202 3.343897 1.408958 1.408953 21 22 23 21 O 0.000000 22 O 4.439111 0.000000 23 O 2.234819 2.234828 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 1.303351 -1.357112 0.297214 2 1 0 1.152999 -2.444137 0.192262 3 6 0 0.846017 -0.698241 1.436240 4 1 0 0.348768 -1.253754 2.245893 5 6 0 0.846232 0.698995 1.435952 6 1 0 0.349231 1.255051 2.245388 7 6 0 1.303616 1.357252 0.296623 8 1 0 1.153739 2.444288 0.191186 9 6 0 2.401494 0.761215 -0.516232 10 1 0 2.351633 1.143494 -1.570388 11 1 0 3.376285 1.129675 -0.089433 12 6 0 2.401770 -0.761793 -0.515409 13 1 0 2.353184 -1.145211 -1.569198 14 1 0 3.376208 -1.129505 -0.087136 15 6 0 -0.277368 0.704214 -1.026314 16 1 0 0.142062 1.348851 -1.802841 17 6 0 -0.277271 -0.704275 -1.026145 18 1 0 0.142405 -1.349015 -1.802460 19 6 0 -1.466963 1.139561 -0.243278 20 6 0 -1.466962 -1.139630 -0.243262 21 8 0 -1.949384 2.219519 0.057974 22 8 0 -1.949508 -2.219592 0.057776 23 8 0 -2.154858 -0.000034 0.218549 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578045 0.8581170 0.6509770 ********************************************************************** 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 -- -1.55277 -1.45889 -1.44114 -1.36646 -1.22987 Alpha occ. eigenvalues -- -1.19321 -1.18305 -0.96999 -0.89295 -0.87034 Alpha occ. eigenvalues -- -0.83219 -0.81049 -0.68081 -0.66069 -0.64851 Alpha occ. eigenvalues -- -0.64367 -0.62922 -0.60028 -0.58563 -0.57163 Alpha occ. eigenvalues -- -0.55237 -0.54617 -0.54054 -0.52975 -0.52507 Alpha occ. eigenvalues -- -0.48000 -0.47292 -0.45833 -0.45296 -0.44566 Alpha occ. eigenvalues -- -0.42901 -0.42334 -0.36844 -0.34505 Alpha virt. eigenvalues -- -0.03570 -0.02015 0.02872 0.05602 0.06850 Alpha virt. eigenvalues -- 0.06914 0.09390 0.10660 0.11415 0.11628 Alpha virt. eigenvalues -- 0.11753 0.12818 0.13413 0.13822 0.14165 Alpha virt. eigenvalues -- 0.14322 0.14626 0.15075 0.15205 0.15540 Alpha virt. eigenvalues -- 0.15826 0.16197 0.17502 0.18343 0.19151 Alpha virt. eigenvalues -- 0.19771 0.22912 0.23248 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.083438 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.861288 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.150351 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.847279 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.150346 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.847280 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 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 H 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 C 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 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 H 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 4.083425 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.861289 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.140046 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.909910 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.900617 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.140032 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 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 H 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 C 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.909881 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.900617 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.206894 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.826727 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.206879 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.826733 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.678894 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.678893 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.265267 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.265269 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.258646 Mulliken charges: 1 1 C -0.083438 2 H 0.138712 3 C -0.150351 4 H 0.152721 5 C -0.150346 6 H 0.152720 7 C -0.083425 8 H 0.138711 9 C -0.140046 10 H 0.090090 11 H 0.099383 12 C -0.140032 13 H 0.090119 14 H 0.099383 15 C -0.206894 16 H 0.173273 17 C -0.206879 18 H 0.173267 19 C 0.321106 20 C 0.321107 21 O -0.265267 22 O -0.265269 23 O -0.258646 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.055273 3 C 0.002370 5 C 0.002374 7 C 0.055286 9 C 0.049427 12 C 0.049470 15 C -0.033621 17 C -0.033612 19 C 0.321106 20 C 0.321107 21 O -0.265267 22 O -0.265269 23 O -0.258646 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.8569 Y= 0.0001 Z= -1.9279 Tot= 6.1660 N-N= 4.686250338086D+02 E-N=-8.394530740819D+02 KE=-4.711720482832D+01 1|1| IMPERIAL COLLEGE-CHWS-264|FTS|RAM1|ZDO|C10H10O3|HW2413|30-Nov-201 5|0||# opt=(calcfc,ts,noeigen) freq ram1 scrf=check guess=tcheck geom= connectivity genchk||Title Card Required||0,1|C,1.2049873722,1.4000550 978,-0.2601847393|H,1.0725091407,2.4910771733,-0.1743818981|C,0.800895 7208,0.7390362472,-1.4179456166|H,0.3641774205,1.2963924769,-2.2605732 604|C,0.7705939611,-0.6578070913,-1.4046339523|H,0.3098479433,-1.21171 03781,-2.236679218|C,1.1459686101,-1.313544293,-0.2343028586|H,0.96648 04103,-2.3959753416,-0.1277420643|C,2.2070883569,-0.7324006199,0.63611 40548|H,2.0872235705,-1.1023620343,1.6890288308|H,3.1969332648,-1.1259 789864,0.270819701|C,2.2406563612,0.7901639457,0.6211259796|H,2.138799 0081,1.1856527213,1.6666193633|H,3.2463042784,1.1325421963,0.247484443 6|C,-0.4951714905,-0.6131109557,0.9872469338|H,-0.1361254516,-1.258262 6425,1.7930617971|C,-0.4643201408,0.7949771576,0.9739685509|H,-0.07687 14068,1.4388322229,1.7675783952|C,-1.6460684728,-1.031346908,0.1397079 094|C,-1.5963169511,1.2472023915,0.1184671452|O,-2.1334708306,-2.10393 80396,-0.1793184177|O,-2.0367094369,2.3339270972,-0.2204666295|O,-2.28 0687348,0.1176558826,-0.37235964||Version=EM64W-G09RevD.01|State=1-A|H F=-0.0515048|RMSD=3.071e-009|RMSF=2.576e-005|Dipole=2.2553272,-0.04095 16,0.8926558|PG=C01 [X(C10H10O3)]||@ A ROPE OVER THE TOP OF A FENCE HAS THE SAME LENGTH ON EACH SIDE. WEIGHS 1/3 POUND PER FOOT. ON ONE END HANGS A MONKEY HOLDING A BANANA, AND ON THE OTHER END A WEIGHT EQUAL TO THE WEIGHT OF THE MONKEY. THE BANANA WEIGHS TWO OUNCES PER INCH. THE ROPE IS AS LONG AS THE AGE OF THE MONKEY, AND THE WEIGHT OF THE MONKEY (IN OUNCES) IS AS MUCH AS THE AGE OF THE MONKEY'S MOTHER. THE COMBINED AGES OF MONKEY AND MOTHER ARE THIRTY YEARS. HALF THE WEIGHT OF THE MONKEY, PLUS THE WEIGHT OF THE BANANA, IS ONE FOURTH AS MUCH AS THE WEIGHT OF THE WEIGHT AND THE ROPE. THE MONKEY'S MOTHER IS HALF AS OLD AS THE MONKEY WILL BE WHEN IT IS 3 TIMES AS OLD AS ITS MOTHER WAS WHEN SHE WAS HALF AS OLD AS THE MONKEY WILL BE WHEN IT IS AS OLD AS ITS MOTHER WILL BE WHEN SHE IS 4 TIMES AS OLD AS THE MONKEY WAS WHEN IT WAS TWICE AS OLD AS ITS MOTHER WAS WHEN SHE WAS ONE THIRD AS OLD AS THE MONKEY WAS WHEN IT WAS AS OLD AS ITS MOTHER WAS WHEN SHE WAS 3 TIMES AS OLD AS THE MONKEY WAS WHEN IT WAS AS OLD AS ITS MOTHER WAS WHEN SHE WAS 3 TIMES AS OLD AS THE MONKEY WAS WHEN IT WAS ONE FOURTH WAS OLD AS IT IS NOW. HOW LONG IS THE BANANA? Job cpu time: 0 days 0 hours 1 minutes 15.0 seconds. File lengths (MBytes): RWF= 38 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 30 17:22:20 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=2,116=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: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\extended\opt ts endo am1.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.2049873722,1.4000550978,-0.2601847393 H,0,1.0725091407,2.4910771733,-0.1743818981 C,0,0.8008957208,0.7390362472,-1.4179456166 H,0,0.3641774205,1.2963924769,-2.2605732604 C,0,0.7705939611,-0.6578070913,-1.4046339523 H,0,0.3098479433,-1.2117103781,-2.236679218 C,0,1.1459686101,-1.313544293,-0.2343028586 H,0,0.9664804103,-2.3959753416,-0.1277420643 C,0,2.2070883569,-0.7324006199,0.6361140548 H,0,2.0872235705,-1.1023620343,1.6890288308 H,0,3.1969332648,-1.1259789864,0.270819701 C,0,2.2406563612,0.7901639457,0.6211259796 H,0,2.1387990081,1.1856527213,1.6666193633 H,0,3.2463042784,1.1325421963,0.2474844436 C,0,-0.4951714905,-0.6131109557,0.9872469338 H,0,-0.1361254516,-1.2582626425,1.7930617971 C,0,-0.4643201408,0.7949771576,0.9739685509 H,0,-0.0768714068,1.4388322229,1.7675783952 C,0,-1.6460684728,-1.031346908,0.1397079094 C,0,-1.5963169511,1.2472023915,0.1184671452 O,0,-2.1334708306,-2.1039380396,-0.1793184177 O,0,-2.0367094369,2.3339270972,-0.2204666295 O,0,-2.280687348,0.1176558826,-0.37235964 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1024 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3931 calculate D2E/DX2 analytically ! ! R3 R(1,12) 1.4904 calculate D2E/DX2 analytically ! ! R4 R(1,17) 2.1624 calculate D2E/DX2 analytically ! ! R5 R(3,4) 1.1006 calculate D2E/DX2 analytically ! ! R6 R(3,5) 1.3972 calculate D2E/DX2 analytically ! ! R7 R(5,6) 1.1006 calculate D2E/DX2 analytically ! ! R8 R(5,7) 1.393 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.1024 calculate D2E/DX2 analytically ! ! R10 R(7,9) 1.4904 calculate D2E/DX2 analytically ! ! R11 R(7,15) 2.1624 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.1224 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.1261 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.523 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.1224 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.1261 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0929 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.4085 calculate D2E/DX2 analytically ! ! R19 R(15,19) 1.4892 calculate D2E/DX2 analytically ! ! R20 R(17,18) 1.0929 calculate D2E/DX2 analytically ! ! R21 R(17,20) 1.4892 calculate D2E/DX2 analytically ! ! R22 R(19,21) 1.2206 calculate D2E/DX2 analytically ! ! R23 R(19,23) 1.409 calculate D2E/DX2 analytically ! ! R24 R(20,22) 1.2206 calculate D2E/DX2 analytically ! ! R25 R(20,23) 1.409 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 119.9632 calculate D2E/DX2 analytically ! ! A2 A(2,1,12) 116.2623 calculate D2E/DX2 analytically ! ! A3 A(2,1,17) 98.033 calculate D2E/DX2 analytically ! ! A4 A(3,1,12) 119.9232 calculate D2E/DX2 analytically ! ! A5 A(3,1,17) 96.7552 calculate D2E/DX2 analytically ! ! A6 A(12,1,17) 94.8441 calculate D2E/DX2 analytically ! ! A7 A(1,3,4) 120.7356 calculate D2E/DX2 analytically ! ! A8 A(1,3,5) 118.2126 calculate D2E/DX2 analytically ! ! A9 A(4,3,5) 120.3276 calculate D2E/DX2 analytically ! ! A10 A(3,5,6) 120.3309 calculate D2E/DX2 analytically ! ! A11 A(3,5,7) 118.213 calculate D2E/DX2 analytically ! ! A12 A(6,5,7) 120.7315 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 119.9698 calculate D2E/DX2 analytically ! ! A14 A(5,7,9) 119.9303 calculate D2E/DX2 analytically ! ! A15 A(5,7,15) 96.754 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 116.253 calculate D2E/DX2 analytically ! ! A17 A(8,7,15) 98.0406 calculate D2E/DX2 analytically ! ! A18 A(9,7,15) 94.8259 calculate D2E/DX2 analytically ! ! A19 A(7,9,10) 110.0772 calculate D2E/DX2 analytically ! ! A20 A(7,9,11) 107.4629 calculate D2E/DX2 analytically ! ! A21 A(7,9,12) 113.5627 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 106.4371 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 109.9436 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 109.0767 calculate D2E/DX2 analytically ! ! A25 A(1,12,9) 113.553 calculate D2E/DX2 analytically ! ! A26 A(1,12,13) 110.0932 calculate D2E/DX2 analytically ! ! A27 A(1,12,14) 107.454 calculate D2E/DX2 analytically ! ! A28 A(9,12,13) 109.9428 calculate D2E/DX2 analytically ! ! A29 A(9,12,14) 109.0802 calculate D2E/DX2 analytically ! ! A30 A(13,12,14) 106.4372 calculate D2E/DX2 analytically ! ! A31 A(7,15,16) 88.6231 calculate D2E/DX2 analytically ! ! A32 A(7,15,17) 107.5698 calculate D2E/DX2 analytically ! ! A33 A(7,15,19) 100.0238 calculate D2E/DX2 analytically ! ! A34 A(16,15,17) 126.1491 calculate D2E/DX2 analytically ! ! A35 A(16,15,19) 120.5116 calculate D2E/DX2 analytically ! ! A36 A(17,15,19) 106.9971 calculate D2E/DX2 analytically ! ! A37 A(1,17,15) 107.5797 calculate D2E/DX2 analytically ! ! A38 A(1,17,18) 88.62 calculate D2E/DX2 analytically ! ! A39 A(1,17,20) 100.0182 calculate D2E/DX2 analytically ! ! A40 A(15,17,18) 126.1474 calculate D2E/DX2 analytically ! ! A41 A(15,17,20) 106.9983 calculate D2E/DX2 analytically ! ! A42 A(18,17,20) 120.5115 calculate D2E/DX2 analytically ! ! A43 A(15,19,21) 134.7606 calculate D2E/DX2 analytically ! ! A44 A(15,19,23) 109.0201 calculate D2E/DX2 analytically ! ! A45 A(21,19,23) 116.2171 calculate D2E/DX2 analytically ! ! A46 A(17,20,22) 134.7602 calculate D2E/DX2 analytically ! ! A47 A(17,20,23) 109.0194 calculate D2E/DX2 analytically ! ! A48 A(22,20,23) 116.2181 calculate D2E/DX2 analytically ! ! A49 A(19,23,20) 107.9622 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 1.0573 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) -169.2242 calculate D2E/DX2 analytically ! ! D3 D(12,1,3,4) -156.0315 calculate D2E/DX2 analytically ! ! D4 D(12,1,3,5) 33.687 calculate D2E/DX2 analytically ! ! D5 D(17,1,3,4) 104.3964 calculate D2E/DX2 analytically ! ! D6 D(17,1,3,5) -65.8851 calculate D2E/DX2 analytically ! ! D7 D(2,1,12,9) 169.8409 calculate D2E/DX2 analytically ! ! D8 D(2,1,12,13) 46.085 calculate D2E/DX2 analytically ! ! D9 D(2,1,12,14) -69.4374 calculate D2E/DX2 analytically ! ! D10 D(3,1,12,9) -32.251 calculate D2E/DX2 analytically ! ! D11 D(3,1,12,13) -156.007 calculate D2E/DX2 analytically ! ! D12 D(3,1,12,14) 88.4707 calculate D2E/DX2 analytically ! ! D13 D(17,1,12,9) 68.4091 calculate D2E/DX2 analytically ! ! D14 D(17,1,12,13) -55.3468 calculate D2E/DX2 analytically ! ! D15 D(17,1,12,14) -170.8692 calculate D2E/DX2 analytically ! ! D16 D(2,1,17,15) 179.1605 calculate D2E/DX2 analytically ! ! D17 D(2,1,17,18) -53.1553 calculate D2E/DX2 analytically ! ! D18 D(2,1,17,20) 67.6062 calculate D2E/DX2 analytically ! ! D19 D(3,1,17,15) 57.5168 calculate D2E/DX2 analytically ! ! D20 D(3,1,17,18) -174.799 calculate D2E/DX2 analytically ! ! D21 D(3,1,17,20) -54.0375 calculate D2E/DX2 analytically ! ! D22 D(12,1,17,15) -63.4248 calculate D2E/DX2 analytically ! ! D23 D(12,1,17,18) 64.2594 calculate D2E/DX2 analytically ! ! D24 D(12,1,17,20) -174.9791 calculate D2E/DX2 analytically ! ! D25 D(1,3,5,6) 170.327 calculate D2E/DX2 analytically ! ! D26 D(1,3,5,7) 0.0071 calculate D2E/DX2 analytically ! ! D27 D(4,3,5,6) 0.0044 calculate D2E/DX2 analytically ! ! D28 D(4,3,5,7) -170.3156 calculate D2E/DX2 analytically ! ! D29 D(3,5,7,8) 169.2309 calculate D2E/DX2 analytically ! ! D30 D(3,5,7,9) -33.6698 calculate D2E/DX2 analytically ! ! D31 D(3,5,7,15) 65.8818 calculate D2E/DX2 analytically ! ! D32 D(6,5,7,8) -1.0487 calculate D2E/DX2 analytically ! ! D33 D(6,5,7,9) 156.0506 calculate D2E/DX2 analytically ! ! D34 D(6,5,7,15) -104.3978 calculate D2E/DX2 analytically ! ! D35 D(5,7,9,10) 155.9283 calculate D2E/DX2 analytically ! ! D36 D(5,7,9,11) -88.5529 calculate D2E/DX2 analytically ! ! D37 D(5,7,9,12) 32.1766 calculate D2E/DX2 analytically ! ! D38 D(8,7,9,10) -46.1501 calculate D2E/DX2 analytically ! ! D39 D(8,7,9,11) 69.3686 calculate D2E/DX2 analytically ! ! D40 D(8,7,9,12) -169.9019 calculate D2E/DX2 analytically ! ! D41 D(15,7,9,10) 55.2792 calculate D2E/DX2 analytically ! ! D42 D(15,7,9,11) 170.7979 calculate D2E/DX2 analytically ! ! D43 D(15,7,9,12) -68.4726 calculate D2E/DX2 analytically ! ! D44 D(5,7,15,16) 174.7739 calculate D2E/DX2 analytically ! ! D45 D(5,7,15,17) -57.541 calculate D2E/DX2 analytically ! ! D46 D(5,7,15,19) 54.0111 calculate D2E/DX2 analytically ! ! D47 D(8,7,15,16) 53.1219 calculate D2E/DX2 analytically ! ! D48 D(8,7,15,17) -179.193 calculate D2E/DX2 analytically ! ! D49 D(8,7,15,19) -67.6408 calculate D2E/DX2 analytically ! ! D50 D(9,7,15,16) -64.2809 calculate D2E/DX2 analytically ! ! D51 D(9,7,15,17) 63.4042 calculate D2E/DX2 analytically ! ! D52 D(9,7,15,19) 174.9564 calculate D2E/DX2 analytically ! ! D53 D(7,9,12,1) 0.0484 calculate D2E/DX2 analytically ! ! D54 D(7,9,12,13) 123.8863 calculate D2E/DX2 analytically ! ! D55 D(7,9,12,14) -119.7532 calculate D2E/DX2 analytically ! ! D56 D(10,9,12,1) -123.7761 calculate D2E/DX2 analytically ! ! D57 D(10,9,12,13) 0.0617 calculate D2E/DX2 analytically ! ! D58 D(10,9,12,14) 116.4223 calculate D2E/DX2 analytically ! ! D59 D(11,9,12,1) 119.8652 calculate D2E/DX2 analytically ! ! D60 D(11,9,12,13) -116.297 calculate D2E/DX2 analytically ! ! D61 D(11,9,12,14) 0.0636 calculate D2E/DX2 analytically ! ! D62 D(7,15,17,1) 0.0138 calculate D2E/DX2 analytically ! ! D63 D(7,15,17,18) -101.532 calculate D2E/DX2 analytically ! ! D64 D(7,15,17,20) 106.7325 calculate D2E/DX2 analytically ! ! D65 D(16,15,17,1) 101.5566 calculate D2E/DX2 analytically ! ! D66 D(16,15,17,18) 0.0108 calculate D2E/DX2 analytically ! ! D67 D(16,15,17,20) -151.7247 calculate D2E/DX2 analytically ! ! D68 D(19,15,17,1) -106.7066 calculate D2E/DX2 analytically ! ! D69 D(19,15,17,18) 151.7476 calculate D2E/DX2 analytically ! ! D70 D(19,15,17,20) 0.0121 calculate D2E/DX2 analytically ! ! D71 D(7,15,19,21) 68.8934 calculate D2E/DX2 analytically ! ! D72 D(7,15,19,23) -111.6821 calculate D2E/DX2 analytically ! ! D73 D(16,15,19,21) -25.4562 calculate D2E/DX2 analytically ! ! D74 D(16,15,19,23) 153.9683 calculate D2E/DX2 analytically ! ! D75 D(17,15,19,21) -179.1083 calculate D2E/DX2 analytically ! ! D76 D(17,15,19,23) 0.3162 calculate D2E/DX2 analytically ! ! D77 D(1,17,20,22) -68.9126 calculate D2E/DX2 analytically ! ! D78 D(1,17,20,23) 111.6706 calculate D2E/DX2 analytically ! ! D79 D(15,17,20,22) 179.0803 calculate D2E/DX2 analytically ! ! D80 D(15,17,20,23) -0.3366 calculate D2E/DX2 analytically ! ! D81 D(18,17,20,22) 25.4299 calculate D2E/DX2 analytically ! ! D82 D(18,17,20,23) -153.987 calculate D2E/DX2 analytically ! ! D83 D(15,19,23,20) -0.527 calculate D2E/DX2 analytically ! ! D84 D(21,19,23,20) 179.0175 calculate D2E/DX2 analytically ! ! D85 D(17,20,23,19) 0.5345 calculate D2E/DX2 analytically ! ! D86 D(22,20,23,19) -179.0039 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 1.204987 1.400055 -0.260185 2 1 0 1.072509 2.491077 -0.174382 3 6 0 0.800896 0.739036 -1.417946 4 1 0 0.364177 1.296392 -2.260573 5 6 0 0.770594 -0.657807 -1.404634 6 1 0 0.309848 -1.211710 -2.236679 7 6 0 1.145969 -1.313544 -0.234303 8 1 0 0.966480 -2.395975 -0.127742 9 6 0 2.207088 -0.732401 0.636114 10 1 0 2.087224 -1.102362 1.689029 11 1 0 3.196933 -1.125979 0.270820 12 6 0 2.240656 0.790164 0.621126 13 1 0 2.138799 1.185653 1.666619 14 1 0 3.246304 1.132542 0.247484 15 6 0 -0.495171 -0.613111 0.987247 16 1 0 -0.136125 -1.258263 1.793062 17 6 0 -0.464320 0.794977 0.973969 18 1 0 -0.076871 1.438832 1.767578 19 6 0 -1.646068 -1.031347 0.139708 20 6 0 -1.596317 1.247202 0.118467 21 8 0 -2.133471 -2.103938 -0.179318 22 8 0 -2.036709 2.333927 -0.220467 23 8 0 -2.280687 0.117656 -0.372360 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102380 0.000000 3 C 1.393071 2.165611 0.000000 4 H 2.172386 2.506232 1.100632 0.000000 5 C 2.394422 3.394134 1.397235 2.171797 0.000000 6 H 3.395456 4.306432 2.171834 2.508805 1.100634 7 C 2.714365 3.805802 2.394404 3.395400 1.393044 8 H 3.805821 4.888425 3.394163 4.306428 2.165653 9 C 2.520898 3.512119 2.891654 3.987872 2.496744 10 H 3.292395 4.173098 3.833885 4.931761 3.391444 11 H 3.260470 4.218350 3.474364 4.505590 2.985541 12 C 1.490398 2.211449 2.496665 3.475864 2.891610 13 H 2.151870 2.496075 3.391754 4.310961 3.834439 14 H 2.120440 2.597879 2.984716 3.824115 3.473325 15 C 2.915384 3.666468 3.048449 3.864327 2.706521 16 H 3.616775 4.403315 3.895867 4.817522 3.377565 17 C 2.162369 2.560724 2.706502 3.376401 3.048499 18 H 2.399268 2.489880 3.377536 4.054728 3.895770 19 C 3.768309 4.460582 3.398261 3.901386 2.892193 20 C 2.830909 2.958989 2.892305 3.083146 3.398701 21 O 4.840435 5.602901 4.269333 4.704478 3.467893 22 O 3.373765 3.113529 3.468377 3.317042 4.270091 23 O 3.715785 4.112937 3.312932 3.456889 3.313193 6 7 8 9 10 6 H 0.000000 7 C 2.172321 0.000000 8 H 2.506245 1.102374 0.000000 9 C 3.475946 1.490412 2.211349 0.000000 10 H 4.310708 2.151689 2.496028 1.122439 0.000000 11 H 3.824940 2.120563 2.597434 1.126116 1.800925 12 C 3.987803 2.521049 3.512237 1.523008 2.178443 13 H 4.932358 3.293206 4.173982 2.178424 2.288706 14 H 4.504372 3.259888 4.217680 2.170026 2.901089 15 C 3.376400 2.162436 2.560905 2.727587 2.720410 16 H 4.054611 2.399381 2.489903 2.665654 2.231235 17 C 3.864504 2.915272 3.666488 3.095715 3.259077 18 H 4.817573 3.616413 4.403018 3.348274 3.338734 19 C 3.083076 2.831076 2.959586 3.896486 4.042636 20 C 3.902106 3.768554 4.461087 4.318875 4.642800 21 O 3.316415 3.373791 3.114104 4.624554 4.723149 22 O 4.705634 4.840834 5.603546 5.305272 5.697463 23 O 3.457423 3.716095 4.113670 4.677579 4.981607 11 12 13 14 15 11 H 0.000000 12 C 2.169973 0.000000 13 H 2.900267 1.122427 0.000000 14 H 2.259181 1.126125 1.800925 0.000000 15 C 3.795779 3.096446 3.261119 4.194424 0.000000 16 H 3.666606 3.349414 3.341256 4.421039 1.092919 17 C 4.193956 2.727896 2.721878 3.796112 1.408489 18 H 4.419993 2.665719 2.232373 3.667151 2.234807 19 C 4.845700 4.319293 4.644542 5.350639 1.489231 20 C 5.350743 3.896654 4.043718 4.845696 2.329821 21 O 5.438036 5.305613 5.699227 6.292769 2.503491 22 O 6.293118 4.624645 4.723822 5.438064 3.538353 23 O 5.653728 4.677802 4.982962 5.653480 2.360215 16 17 18 19 20 16 H 0.000000 17 C 2.234820 0.000000 18 H 2.697866 1.092924 0.000000 19 C 2.250555 2.329802 3.348750 0.000000 20 C 3.348698 1.489230 2.250557 2.279191 0.000000 21 O 2.931696 3.538339 4.535552 1.220570 3.406957 22 O 4.535454 2.503488 2.931635 3.406963 1.220570 23 O 3.343852 2.360202 3.343897 1.408958 1.408953 21 22 23 21 O 0.000000 22 O 4.439111 0.000000 23 O 2.234819 2.234828 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 1.303351 -1.357112 0.297214 2 1 0 1.152999 -2.444137 0.192262 3 6 0 0.846017 -0.698241 1.436240 4 1 0 0.348768 -1.253754 2.245893 5 6 0 0.846232 0.698995 1.435952 6 1 0 0.349231 1.255051 2.245388 7 6 0 1.303616 1.357252 0.296623 8 1 0 1.153739 2.444288 0.191186 9 6 0 2.401494 0.761215 -0.516232 10 1 0 2.351633 1.143494 -1.570388 11 1 0 3.376285 1.129675 -0.089433 12 6 0 2.401770 -0.761793 -0.515409 13 1 0 2.353184 -1.145211 -1.569198 14 1 0 3.376208 -1.129505 -0.087136 15 6 0 -0.277368 0.704214 -1.026314 16 1 0 0.142062 1.348851 -1.802841 17 6 0 -0.277271 -0.704275 -1.026145 18 1 0 0.142405 -1.349015 -1.802460 19 6 0 -1.466963 1.139561 -0.243278 20 6 0 -1.466962 -1.139630 -0.243262 21 8 0 -1.949384 2.219519 0.057974 22 8 0 -1.949508 -2.219592 0.057776 23 8 0 -2.154858 -0.000034 0.218549 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578045 0.8581170 0.6509770 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 468.6250338086 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: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\extended\opt ts endo am1.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) = -0.515047518681E-01 A.U. after 2 cycles NFock= 1 Conv=0.57D-09 -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=2.59D-01 Max=4.15D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.17D-02 Max=2.94D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=7.87D-03 Max=8.30D-02 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=1.87D-03 Max=2.89D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=4.71D-04 Max=4.62D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=7.26D-05 Max=6.35D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=1.34D-05 Max=1.60D-04 NDo= 72 LinEq1: Iter= 7 NonCon= 72 RMS=2.71D-06 Max=2.57D-05 NDo= 72 LinEq1: Iter= 8 NonCon= 49 RMS=3.70D-07 Max=2.45D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 10 RMS=5.92D-08 Max=7.51D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 1 RMS=9.89D-09 Max=1.04D-07 NDo= 72 LinEq1: Iter= 11 NonCon= 0 RMS=1.29D-09 Max=6.51D-09 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 100.94 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 -- -1.55277 -1.45889 -1.44114 -1.36646 -1.22987 Alpha occ. eigenvalues -- -1.19321 -1.18305 -0.96999 -0.89295 -0.87034 Alpha occ. eigenvalues -- -0.83219 -0.81049 -0.68081 -0.66069 -0.64851 Alpha occ. eigenvalues -- -0.64367 -0.62922 -0.60028 -0.58563 -0.57163 Alpha occ. eigenvalues -- -0.55237 -0.54617 -0.54054 -0.52975 -0.52507 Alpha occ. eigenvalues -- -0.48000 -0.47292 -0.45833 -0.45296 -0.44566 Alpha occ. eigenvalues -- -0.42901 -0.42334 -0.36844 -0.34505 Alpha virt. eigenvalues -- -0.03570 -0.02015 0.02872 0.05602 0.06850 Alpha virt. eigenvalues -- 0.06914 0.09390 0.10660 0.11415 0.11628 Alpha virt. eigenvalues -- 0.11753 0.12818 0.13413 0.13822 0.14165 Alpha virt. eigenvalues -- 0.14322 0.14626 0.15075 0.15205 0.15540 Alpha virt. eigenvalues -- 0.15826 0.16197 0.17502 0.18343 0.19151 Alpha virt. eigenvalues -- 0.19771 0.22912 0.23248 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.083438 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.861288 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.150351 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.847279 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.150346 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.847280 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 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 H 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 C 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 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 H 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 4.083425 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.861289 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.140046 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.909910 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.900617 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.140032 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 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 H 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 C 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.909881 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.900617 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.206894 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.826727 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.206879 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.826733 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.678894 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.678893 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.265267 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.265269 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.258646 Mulliken charges: 1 1 C -0.083438 2 H 0.138712 3 C -0.150351 4 H 0.152721 5 C -0.150346 6 H 0.152720 7 C -0.083425 8 H 0.138711 9 C -0.140046 10 H 0.090090 11 H 0.099383 12 C -0.140032 13 H 0.090119 14 H 0.099383 15 C -0.206894 16 H 0.173273 17 C -0.206879 18 H 0.173267 19 C 0.321106 20 C 0.321107 21 O -0.265267 22 O -0.265269 23 O -0.258646 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.055273 3 C 0.002370 5 C 0.002374 7 C 0.055286 9 C 0.049427 12 C 0.049470 15 C -0.033621 17 C -0.033612 19 C 0.321106 20 C 0.321107 21 O -0.265267 22 O -0.265269 23 O -0.258646 APT charges: 1 1 C -0.066560 2 H 0.098164 3 C -0.188952 4 H 0.147460 5 C -0.188997 6 H 0.147455 7 C -0.066540 8 H 0.098168 9 C -0.041932 10 H 0.036066 11 H 0.050513 12 C -0.041914 13 H 0.036115 14 H 0.050503 15 C -0.150686 16 H 0.116802 17 C -0.150650 18 H 0.116791 19 C 1.114940 20 C 1.114991 21 O -0.710991 22 O -0.711029 23 O -0.809721 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.031603 3 C -0.041492 5 C -0.041541 7 C 0.031629 9 C 0.044648 12 C 0.044704 15 C -0.033884 17 C -0.033858 19 C 1.114940 20 C 1.114991 21 O -0.710991 22 O -0.711029 23 O -0.809721 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.8569 Y= 0.0001 Z= -1.9279 Tot= 6.1660 N-N= 4.686250338086D+02 E-N=-8.394530740777D+02 KE=-4.711720482799D+01 Exact polarizability: 98.588 0.003 121.593 0.850 -0.002 82.630 Approx polarizability: 66.325 0.004 116.027 0.815 -0.001 72.229 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 --- -806.3614 -2.7830 -2.5649 -2.2415 -0.0104 0.2563 Low frequencies --- 0.2995 62.3318 111.7170 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 18.5160561 23.6115956 8.9881949 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 -- -806.3614 62.3316 111.7170 Red. masses -- 6.7025 4.3323 6.8003 Frc consts -- 2.5677 0.0099 0.0500 IR Inten -- 71.5957 1.5343 3.4380 Atom AN X Y Z X Y Z X Y Z 1 6 0.24 -0.07 0.25 -0.09 0.03 0.12 0.13 0.00 0.05 2 1 0.06 -0.02 0.03 -0.18 0.04 0.19 0.12 0.00 0.07 3 6 0.02 -0.09 -0.06 -0.06 0.16 0.06 0.27 0.00 0.11 4 1 -0.22 0.05 -0.10 -0.11 0.27 0.09 0.38 0.00 0.17 5 6 0.02 0.09 -0.06 0.06 0.16 -0.06 0.27 0.00 0.11 6 1 -0.22 -0.05 -0.10 0.11 0.27 -0.09 0.38 0.00 0.17 7 6 0.24 0.07 0.25 0.09 0.03 -0.12 0.13 0.00 0.05 8 1 0.06 0.02 0.03 0.18 0.04 -0.19 0.12 0.00 0.07 9 6 -0.01 0.00 0.00 0.01 -0.11 -0.11 0.04 0.00 -0.07 10 1 -0.08 0.01 0.01 -0.07 -0.27 -0.17 -0.07 0.00 -0.06 11 1 0.04 -0.02 -0.08 0.06 -0.07 -0.25 0.09 0.00 -0.17 12 6 -0.01 0.00 0.00 -0.01 -0.11 0.11 0.04 0.00 -0.07 13 1 -0.08 -0.01 0.01 0.07 -0.27 0.17 -0.06 0.00 -0.06 14 1 0.04 0.02 -0.08 -0.06 -0.07 0.25 0.09 0.00 -0.17 15 6 -0.23 -0.12 -0.23 -0.02 0.06 0.03 0.01 0.00 0.17 16 1 0.28 0.12 0.26 -0.09 0.10 0.03 0.04 -0.01 0.17 17 6 -0.23 0.12 -0.23 0.02 0.06 -0.03 0.01 0.00 0.17 18 1 0.28 -0.12 0.26 0.09 0.10 -0.03 0.04 0.01 0.17 19 6 -0.02 0.00 0.01 -0.02 -0.02 0.08 -0.11 0.00 -0.01 20 6 -0.02 0.00 0.01 0.02 -0.02 -0.08 -0.11 0.00 -0.01 21 8 0.01 0.00 0.00 -0.03 -0.06 0.19 -0.21 -0.01 -0.15 22 8 0.01 0.00 0.00 0.03 -0.05 -0.19 -0.20 0.01 -0.15 23 8 -0.02 0.00 0.03 0.00 -0.07 0.00 -0.17 0.00 -0.10 4 5 6 A A A Frequencies -- 113.5684 166.3766 188.0877 Red. masses -- 7.1847 15.5200 2.2249 Frc consts -- 0.0546 0.2531 0.0464 IR Inten -- 0.2315 0.9928 0.4170 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.07 0.06 -0.02 0.00 -0.01 -0.09 0.05 -0.02 2 1 0.24 0.05 0.13 -0.01 0.00 -0.01 -0.11 0.05 0.03 3 6 0.07 0.08 0.04 -0.05 0.00 -0.01 -0.02 0.08 0.00 4 1 0.15 0.07 0.08 -0.07 0.00 -0.03 0.00 0.09 0.02 5 6 -0.07 0.08 -0.04 -0.05 0.00 -0.01 0.02 0.08 0.00 6 1 -0.15 0.07 -0.08 -0.07 0.00 -0.03 0.00 0.09 -0.02 7 6 -0.11 0.07 -0.06 -0.02 0.00 -0.01 0.09 0.05 0.03 8 1 -0.24 0.05 -0.13 -0.01 0.00 -0.01 0.11 0.05 -0.03 9 6 -0.02 0.14 0.02 -0.01 0.00 0.02 0.13 -0.01 0.12 10 1 0.06 0.16 0.02 0.01 0.00 0.02 0.38 0.17 0.18 11 1 -0.07 0.16 0.11 -0.01 0.00 0.04 0.11 -0.24 0.37 12 6 0.02 0.14 -0.02 -0.01 0.00 0.02 -0.13 -0.01 -0.12 13 1 -0.06 0.16 -0.02 0.01 0.00 0.02 -0.38 0.17 -0.18 14 1 0.07 0.16 -0.12 -0.01 0.00 0.04 -0.11 -0.24 -0.37 15 6 0.02 -0.18 -0.05 0.00 0.00 -0.02 0.01 -0.02 0.00 16 1 0.02 -0.26 -0.12 -0.04 0.00 -0.04 0.06 -0.02 0.04 17 6 -0.02 -0.18 0.05 0.00 0.00 -0.02 -0.01 -0.02 0.00 18 1 -0.02 -0.26 0.12 -0.04 0.00 -0.04 -0.06 -0.02 -0.04 19 6 0.11 -0.08 0.02 0.07 0.00 0.08 0.01 -0.03 0.00 20 6 -0.11 -0.08 -0.02 0.07 0.00 0.08 -0.01 -0.03 0.00 21 8 0.32 -0.02 0.15 -0.21 -0.01 -0.36 -0.01 -0.04 -0.01 22 8 -0.32 -0.02 -0.15 -0.21 0.01 -0.36 0.01 -0.04 0.01 23 8 0.00 -0.01 0.00 0.44 0.00 0.64 0.00 -0.03 0.00 7 8 9 A A A Frequencies -- 221.7551 241.3659 340.3121 Red. masses -- 4.0739 3.2224 3.0428 Frc consts -- 0.1180 0.1106 0.2076 IR Inten -- 4.6944 0.6173 0.4190 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 -0.09 0.16 -0.08 0.15 -0.08 0.03 -0.07 2 1 0.13 0.00 -0.11 0.16 -0.08 0.20 -0.21 0.06 -0.15 3 6 -0.09 0.00 -0.17 0.12 -0.02 0.08 0.15 0.00 0.05 4 1 -0.24 0.00 -0.26 0.23 0.00 0.17 0.31 0.00 0.14 5 6 -0.09 0.00 -0.17 -0.12 -0.02 -0.08 0.15 0.00 0.05 6 1 -0.24 0.00 -0.26 -0.24 0.00 -0.17 0.31 0.00 0.14 7 6 0.10 0.00 -0.09 -0.16 -0.08 -0.15 -0.08 -0.03 -0.07 8 1 0.14 0.00 -0.11 -0.16 -0.08 -0.20 -0.21 -0.06 -0.15 9 6 0.22 0.00 0.07 0.02 -0.07 0.06 0.07 0.00 0.11 10 1 0.36 0.00 0.06 0.28 0.01 0.08 0.28 0.01 0.11 11 1 0.15 0.01 0.22 -0.08 -0.13 0.35 -0.03 0.00 0.34 12 6 0.22 0.00 0.07 -0.02 -0.07 -0.06 0.07 0.00 0.11 13 1 0.36 0.00 0.06 -0.28 0.01 -0.08 0.28 -0.01 0.11 14 1 0.15 -0.01 0.22 0.09 -0.13 -0.35 -0.03 0.00 0.33 15 6 -0.02 0.00 0.07 0.00 0.07 0.01 -0.09 0.00 -0.14 16 1 -0.04 -0.01 0.05 -0.08 0.06 -0.05 -0.07 0.00 -0.13 17 6 -0.02 0.00 0.07 0.00 0.07 -0.01 -0.09 0.00 -0.14 18 1 -0.04 0.01 0.05 0.08 0.06 0.05 -0.07 0.00 -0.13 19 6 -0.05 0.00 0.05 -0.03 0.05 0.02 -0.04 0.00 -0.06 20 6 -0.05 0.00 0.05 0.03 0.05 -0.02 -0.04 0.00 -0.06 21 8 -0.10 -0.02 0.05 -0.05 0.03 0.04 -0.03 -0.02 0.04 22 8 -0.10 0.02 0.05 0.05 0.03 -0.04 -0.03 0.02 0.04 23 8 -0.07 0.00 0.02 0.00 0.03 0.00 0.03 0.00 0.03 10 11 12 A A A Frequencies -- 392.3019 447.5226 492.3777 Red. masses -- 10.8480 7.7053 2.1133 Frc consts -- 0.9837 0.9092 0.3019 IR Inten -- 18.4993 0.2209 0.3109 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 -0.06 0.06 0.00 0.07 -0.09 0.03 -0.06 2 1 -0.10 0.02 -0.12 0.02 0.02 0.02 -0.13 0.03 -0.06 3 6 0.04 0.00 -0.03 -0.03 0.02 0.00 0.17 -0.01 0.08 4 1 0.07 0.00 -0.01 -0.10 0.06 -0.02 0.53 -0.06 0.26 5 6 0.04 0.00 -0.03 0.03 0.02 0.00 -0.17 -0.01 -0.08 6 1 0.07 0.00 -0.01 0.10 0.06 0.02 -0.53 -0.06 -0.26 7 6 -0.03 -0.01 -0.06 -0.06 0.00 -0.07 0.09 0.03 0.06 8 1 -0.10 -0.02 -0.12 -0.02 0.02 -0.02 0.13 0.03 0.06 9 6 0.05 0.00 0.05 0.00 0.04 -0.03 0.01 -0.01 -0.01 10 1 0.17 0.01 0.05 0.03 0.01 -0.04 -0.14 -0.04 -0.02 11 1 -0.01 0.00 0.18 -0.02 0.08 -0.01 0.09 -0.01 -0.19 12 6 0.05 0.00 0.05 0.00 0.04 0.03 -0.01 -0.01 0.01 13 1 0.17 -0.01 0.05 -0.03 0.01 0.04 0.14 -0.04 0.02 14 1 -0.01 0.00 0.18 0.02 0.08 0.01 -0.09 -0.01 0.19 15 6 -0.17 -0.02 0.10 0.20 0.02 0.32 0.00 0.01 0.02 16 1 -0.20 0.01 0.11 0.09 0.18 0.37 0.03 0.05 0.07 17 6 -0.17 0.02 0.10 -0.20 0.02 -0.32 0.00 0.01 -0.02 18 1 -0.20 -0.01 0.11 -0.09 0.18 -0.37 -0.03 0.05 -0.07 19 6 -0.14 -0.01 0.11 0.13 -0.08 0.29 0.00 -0.01 0.02 20 6 -0.14 0.01 0.11 -0.13 -0.08 -0.29 0.00 -0.01 -0.02 21 8 0.32 0.28 -0.22 0.03 0.01 -0.16 0.01 0.00 -0.02 22 8 0.32 -0.28 -0.22 -0.03 0.01 0.16 -0.01 0.00 0.02 23 8 -0.25 0.00 0.15 0.00 -0.07 0.00 0.00 -0.01 0.00 13 14 15 A A A Frequencies -- 549.6647 583.2218 600.6076 Red. masses -- 6.4139 5.5391 5.4332 Frc consts -- 1.1417 1.1101 1.1548 IR Inten -- 11.8624 0.8277 0.7991 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 0.04 0.09 0.06 -0.12 0.05 0.31 0.02 2 1 0.03 -0.02 -0.02 -0.06 0.06 0.06 0.07 0.30 0.00 3 6 -0.01 -0.06 0.06 0.10 0.18 -0.17 -0.11 0.02 0.19 4 1 0.05 -0.02 0.12 0.09 0.04 -0.26 -0.15 -0.19 0.01 5 6 0.01 -0.06 -0.06 -0.10 0.18 0.17 -0.11 -0.02 0.19 6 1 -0.05 -0.02 -0.12 -0.09 0.04 0.26 -0.15 0.19 0.00 7 6 0.04 -0.02 -0.04 -0.09 0.06 0.12 0.05 -0.31 0.02 8 1 -0.03 -0.02 0.02 0.06 0.06 -0.06 0.07 -0.30 0.00 9 6 0.06 0.09 -0.06 -0.18 -0.20 0.12 0.15 -0.03 -0.11 10 1 0.05 0.05 -0.07 -0.28 -0.17 0.12 -0.11 0.03 -0.08 11 1 0.08 0.10 -0.12 -0.19 -0.14 0.08 0.16 0.13 -0.28 12 6 -0.06 0.09 0.06 0.18 -0.20 -0.12 0.15 0.03 -0.11 13 1 -0.04 0.05 0.07 0.28 -0.17 -0.12 -0.11 -0.03 -0.08 14 1 -0.08 0.10 0.12 0.19 -0.14 -0.09 0.16 -0.13 -0.28 15 6 0.19 -0.13 -0.01 0.06 -0.05 0.02 -0.04 0.01 -0.05 16 1 0.32 -0.33 -0.11 0.12 -0.09 0.01 -0.06 0.00 -0.06 17 6 -0.19 -0.13 0.01 -0.06 -0.05 -0.02 -0.04 -0.01 -0.05 18 1 -0.32 -0.33 0.11 -0.12 -0.09 -0.01 -0.06 0.00 -0.06 19 6 0.23 0.13 -0.04 0.09 0.04 0.00 -0.07 0.00 -0.08 20 6 -0.23 0.13 0.04 -0.09 0.04 0.00 -0.07 0.00 -0.08 21 8 -0.19 -0.09 0.09 -0.05 -0.03 0.02 0.02 0.01 0.02 22 8 0.19 -0.09 -0.09 0.05 -0.03 -0.02 0.02 -0.01 0.02 23 8 0.00 0.20 0.00 0.00 0.06 0.00 0.01 0.00 0.06 16 17 18 A A A Frequencies -- 677.8547 698.3421 732.3212 Red. masses -- 7.2713 12.1316 5.9003 Frc consts -- 1.9685 3.4858 1.8643 IR Inten -- 6.6255 1.3980 5.9364 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.11 0.02 0.00 0.02 0.00 -0.03 -0.01 -0.02 2 1 0.21 -0.15 0.18 0.00 0.02 -0.02 0.15 -0.05 0.12 3 6 0.01 0.01 -0.05 0.00 0.00 0.01 -0.01 0.00 -0.01 4 1 0.02 0.06 0.00 -0.01 -0.01 0.00 -0.02 -0.01 -0.01 5 6 0.01 -0.01 -0.05 0.00 0.00 0.01 0.01 0.00 0.01 6 1 0.02 -0.06 0.00 -0.01 0.01 0.00 0.02 -0.01 0.01 7 6 0.03 0.11 0.02 0.00 -0.02 0.00 0.03 -0.01 0.02 8 1 0.21 0.15 0.18 0.00 -0.02 -0.02 -0.15 -0.05 -0.12 9 6 -0.02 0.01 0.02 0.01 0.00 0.00 0.01 0.00 0.02 10 1 -0.03 -0.04 0.00 0.01 0.00 0.00 -0.02 0.03 0.03 11 1 0.02 -0.01 -0.04 0.00 0.00 0.00 0.02 -0.02 0.01 12 6 -0.02 -0.01 0.02 0.01 0.00 0.00 -0.01 0.00 -0.02 13 1 -0.03 0.04 0.00 0.01 0.00 0.00 0.02 0.03 -0.03 14 1 0.02 0.01 -0.04 0.00 0.00 0.00 -0.02 -0.02 -0.01 15 6 0.05 0.03 0.11 -0.11 0.03 0.04 -0.22 -0.17 -0.11 16 1 0.31 -0.09 0.15 0.01 -0.25 -0.13 -0.41 -0.19 -0.20 17 6 0.05 -0.03 0.11 -0.11 -0.03 0.04 0.22 -0.17 0.11 18 1 0.31 0.09 0.15 0.01 0.25 -0.13 0.41 -0.19 0.20 19 6 -0.26 0.04 -0.36 0.06 0.39 0.06 0.09 0.05 0.31 20 6 -0.26 -0.04 -0.36 0.06 -0.39 0.06 -0.09 0.05 -0.31 21 8 0.05 0.06 0.09 -0.13 0.37 0.06 -0.09 0.10 -0.03 22 8 0.05 -0.06 0.09 -0.13 -0.37 0.06 0.09 0.10 0.03 23 8 0.13 0.00 0.18 0.33 0.00 -0.26 0.00 0.02 0.00 19 20 21 A A A Frequencies -- 773.3491 800.3290 801.8247 Red. masses -- 6.3599 1.2579 1.1393 Frc consts -- 2.2411 0.4747 0.4315 IR Inten -- 2.2965 0.9385 62.5482 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.01 0.00 -0.04 0.00 0.01 0.00 0.00 2 1 -0.13 0.05 -0.12 0.06 -0.05 0.03 0.39 -0.08 0.27 3 6 0.00 -0.03 0.02 -0.01 0.01 -0.02 -0.06 0.01 -0.01 4 1 -0.04 -0.03 -0.01 0.12 0.02 0.07 0.40 -0.06 0.22 5 6 0.00 -0.03 -0.02 -0.01 -0.01 -0.02 -0.06 -0.01 -0.01 6 1 0.04 -0.03 0.01 0.12 -0.02 0.07 0.40 0.06 0.22 7 6 -0.02 0.02 -0.01 0.00 0.04 0.00 0.01 0.00 0.00 8 1 0.13 0.05 0.12 0.06 0.05 0.03 0.39 0.08 0.27 9 6 -0.02 -0.01 0.00 0.05 0.00 0.08 0.00 -0.01 -0.02 10 1 0.03 0.00 0.01 -0.35 -0.26 -0.02 0.12 0.08 0.01 11 1 -0.04 -0.01 0.06 0.11 0.24 -0.34 -0.03 -0.07 0.12 12 6 0.02 -0.01 0.00 0.05 0.00 0.08 0.00 0.01 -0.02 13 1 -0.03 0.00 -0.01 -0.35 0.26 -0.02 0.12 -0.08 0.01 14 1 0.04 -0.01 -0.06 0.11 -0.24 -0.34 -0.03 0.07 0.12 15 6 0.01 0.27 -0.24 -0.01 0.02 -0.02 -0.01 0.01 -0.03 16 1 -0.19 0.26 -0.34 -0.23 -0.03 -0.19 -0.08 0.01 -0.06 17 6 -0.01 0.27 0.24 -0.01 -0.02 -0.02 -0.01 -0.01 -0.03 18 1 0.19 0.26 0.34 -0.23 0.03 -0.19 -0.08 -0.01 -0.06 19 6 0.25 -0.05 0.07 0.00 0.00 0.00 0.00 0.00 0.01 20 6 -0.25 -0.05 -0.07 0.00 0.00 0.00 0.00 0.00 0.01 21 8 0.05 -0.15 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 22 8 -0.05 -0.15 0.08 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 -0.02 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 22 23 24 A A A Frequencies -- 879.6794 895.8348 974.0104 Red. masses -- 1.5250 1.1396 1.5950 Frc consts -- 0.6953 0.5388 0.8915 IR Inten -- 1.6588 15.7560 0.1902 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.08 -0.02 -0.02 0.02 -0.01 0.01 -0.08 0.01 2 1 0.45 -0.18 0.37 -0.21 0.06 -0.19 -0.32 -0.01 -0.14 3 6 -0.01 0.04 -0.08 -0.05 -0.01 -0.04 0.10 0.04 -0.03 4 1 0.17 0.01 0.01 0.35 -0.05 0.18 -0.21 0.05 -0.21 5 6 0.01 0.04 0.08 -0.05 0.01 -0.04 -0.10 0.04 0.03 6 1 -0.17 0.01 -0.01 0.35 0.05 0.18 0.22 0.05 0.21 7 6 0.02 -0.08 0.02 -0.02 -0.02 -0.01 -0.01 -0.08 -0.01 8 1 -0.45 -0.18 -0.37 -0.21 -0.06 -0.19 0.32 -0.01 0.14 9 6 0.07 0.02 0.01 0.02 0.00 0.01 0.07 0.03 0.01 10 1 -0.12 0.02 0.01 -0.06 -0.09 -0.03 -0.09 0.07 0.02 11 1 0.15 0.02 -0.20 0.01 0.11 -0.09 0.12 0.03 -0.14 12 6 -0.07 0.02 -0.01 0.02 0.00 0.01 -0.07 0.03 -0.01 13 1 0.12 0.02 -0.01 -0.06 0.09 -0.03 0.09 0.07 -0.02 14 1 -0.15 0.02 0.19 0.01 -0.11 -0.09 -0.12 0.03 0.14 15 6 0.01 0.04 0.00 0.00 -0.02 0.02 0.05 0.00 0.01 16 1 -0.02 0.06 -0.01 0.35 0.09 0.31 -0.30 -0.15 -0.31 17 6 -0.01 0.04 0.00 0.00 0.02 0.02 -0.05 0.00 -0.01 18 1 0.01 0.06 0.00 0.35 -0.09 0.31 0.30 -0.15 0.31 19 6 0.01 0.00 -0.01 0.01 0.00 0.01 -0.02 0.00 0.00 20 6 -0.01 0.00 0.01 0.01 0.00 0.01 0.02 0.00 0.00 21 8 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 22 8 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 23 8 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 -0.02 0.00 25 26 27 A A A Frequencies -- 980.7570 982.9140 995.1599 Red. masses -- 1.3120 1.4264 1.9007 Frc consts -- 0.7435 0.8119 1.1090 IR Inten -- 1.7838 6.1697 0.0635 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.04 -0.05 -0.02 0.02 -0.01 0.00 0.12 0.00 2 1 0.38 -0.05 0.23 0.19 -0.03 0.14 0.26 0.06 0.14 3 6 0.05 0.00 0.00 0.11 -0.02 0.06 -0.04 -0.06 0.08 4 1 -0.19 0.01 -0.15 -0.49 0.03 -0.26 -0.10 -0.08 0.02 5 6 0.05 0.00 0.00 -0.11 -0.02 -0.06 0.04 -0.06 -0.08 6 1 -0.19 -0.01 -0.14 0.49 0.03 0.26 0.10 -0.08 -0.02 7 6 -0.06 -0.04 -0.05 0.02 0.02 0.01 0.00 0.12 0.00 8 1 0.38 0.05 0.23 -0.20 -0.03 -0.14 -0.26 0.06 -0.14 9 6 -0.01 -0.03 0.03 0.02 0.00 0.01 0.00 -0.04 0.08 10 1 -0.05 -0.18 -0.03 -0.02 -0.03 0.00 -0.24 -0.06 0.08 11 1 -0.07 0.16 -0.01 0.04 -0.01 -0.06 0.11 -0.13 -0.14 12 6 -0.01 0.03 0.03 -0.02 0.00 -0.01 0.00 -0.04 -0.08 13 1 -0.05 0.18 -0.03 0.02 -0.03 0.00 0.24 -0.06 -0.08 14 1 -0.07 -0.16 -0.01 -0.04 -0.01 0.06 -0.11 -0.13 0.14 15 6 -0.01 0.00 -0.03 -0.03 0.00 -0.02 0.06 0.01 0.04 16 1 0.24 0.18 0.27 0.22 0.11 0.22 -0.33 -0.15 -0.31 17 6 -0.01 0.00 -0.03 0.03 0.00 0.02 -0.06 0.01 -0.04 18 1 0.24 -0.18 0.27 -0.22 0.11 -0.22 0.33 -0.15 0.31 19 6 0.01 0.00 0.02 0.01 0.00 0.00 -0.02 0.00 -0.01 20 6 0.01 0.00 0.02 -0.01 0.00 0.00 0.02 0.00 0.01 21 8 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 22 8 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1058.7906 1060.4316 1071.3778 Red. masses -- 2.1773 1.6523 1.9840 Frc consts -- 1.4381 1.0947 1.3418 IR Inten -- 1.7678 2.3342 7.1353 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.07 0.02 0.04 -0.04 0.04 -0.04 -0.01 -0.02 2 1 -0.25 -0.09 0.45 -0.21 0.01 -0.08 0.04 -0.03 0.04 3 6 -0.01 0.02 0.02 -0.05 0.00 0.04 0.02 0.00 0.00 4 1 -0.08 0.16 0.08 -0.03 0.20 0.17 -0.03 0.02 -0.02 5 6 -0.01 -0.02 0.02 0.05 0.00 -0.04 -0.02 0.00 0.00 6 1 -0.09 -0.16 0.08 0.03 0.20 -0.18 0.03 0.02 0.02 7 6 -0.07 0.07 0.02 -0.04 -0.04 -0.04 0.04 -0.01 0.02 8 1 -0.25 0.09 0.45 0.22 0.01 0.08 -0.04 -0.03 -0.04 9 6 0.10 0.14 -0.07 0.01 0.01 0.12 -0.02 0.00 -0.04 10 1 0.08 0.18 -0.04 -0.40 0.13 0.16 0.11 0.04 -0.02 11 1 0.08 0.17 -0.08 0.11 0.07 -0.20 -0.09 0.00 0.15 12 6 0.10 -0.14 -0.07 -0.01 0.01 -0.12 0.03 0.00 0.04 13 1 0.08 -0.18 -0.04 0.40 0.13 -0.16 -0.11 0.04 0.02 14 1 0.07 -0.17 -0.08 -0.11 0.08 0.20 0.09 0.00 -0.15 15 6 0.03 0.01 -0.05 -0.04 -0.02 0.00 -0.06 -0.03 0.09 16 1 0.05 0.20 0.11 0.06 0.19 0.22 -0.56 0.30 0.08 17 6 0.03 -0.01 -0.05 0.04 -0.02 0.00 0.06 -0.03 -0.09 18 1 0.04 -0.20 0.11 -0.06 0.19 -0.22 0.56 0.30 -0.08 19 6 -0.01 0.01 0.02 0.01 -0.01 -0.01 0.03 -0.03 -0.05 20 6 -0.01 -0.01 0.02 -0.01 -0.01 0.01 -0.03 -0.03 0.05 21 8 -0.01 0.03 0.01 0.00 -0.02 0.00 0.01 -0.06 0.00 22 8 -0.01 -0.03 0.01 0.00 -0.02 0.00 -0.01 -0.06 0.00 23 8 -0.03 0.00 0.01 0.00 0.06 0.00 0.00 0.16 0.00 31 32 33 A A A Frequencies -- 1094.0599 1099.5421 1099.7988 Red. masses -- 1.5969 2.3363 1.7785 Frc consts -- 1.1262 1.6642 1.2674 IR Inten -- 5.1874 7.7833 13.9430 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.00 0.00 0.00 0.00 0.10 0.08 0.03 2 1 -0.03 0.03 -0.16 0.03 0.00 -0.05 -0.05 0.11 -0.16 3 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.05 4 1 0.02 -0.03 -0.01 0.00 -0.02 -0.01 0.14 -0.34 -0.19 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.05 6 1 0.02 0.03 -0.01 0.00 0.01 -0.01 -0.14 -0.34 0.19 7 6 0.03 0.00 0.00 0.00 0.00 0.00 -0.10 0.08 -0.03 8 1 -0.03 -0.03 -0.16 0.03 0.00 -0.05 0.05 0.11 0.16 9 6 -0.03 -0.03 0.02 -0.01 -0.02 0.01 0.10 -0.01 -0.02 10 1 -0.06 0.05 0.05 0.01 -0.03 -0.01 0.08 -0.25 -0.10 11 1 0.05 -0.19 -0.01 0.01 -0.03 -0.03 0.23 -0.18 -0.22 12 6 -0.03 0.03 0.02 -0.01 0.02 0.00 -0.10 -0.01 0.02 13 1 -0.06 -0.05 0.05 0.01 0.03 0.00 -0.08 -0.25 0.10 14 1 0.05 0.19 -0.01 0.01 0.03 -0.03 -0.23 -0.18 0.22 15 6 0.11 0.03 -0.06 0.12 -0.01 -0.10 -0.04 -0.02 -0.01 16 1 -0.27 0.55 0.16 0.43 -0.42 -0.28 0.01 0.12 0.14 17 6 0.11 -0.03 -0.06 0.12 0.01 -0.10 0.04 -0.02 0.01 18 1 -0.27 -0.55 0.16 0.42 0.42 -0.28 -0.02 0.12 -0.14 19 6 -0.03 0.02 0.01 0.00 0.04 0.03 0.00 -0.01 0.00 20 6 -0.03 -0.02 0.01 0.00 -0.04 0.03 0.00 -0.01 0.00 21 8 -0.02 0.05 0.02 -0.04 0.06 0.02 0.00 -0.02 0.00 22 8 -0.02 -0.05 0.02 -0.04 -0.06 0.02 0.00 -0.02 0.00 23 8 -0.03 0.00 0.02 -0.16 0.00 0.10 0.00 0.06 0.00 34 35 36 A A A Frequencies -- 1165.4783 1170.7171 1182.0708 Red. masses -- 1.2121 1.1503 1.2221 Frc consts -- 0.9701 0.9289 1.0061 IR Inten -- 1.6802 1.5643 0.7483 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 0.02 -0.02 0.00 0.00 0.05 0.04 0.01 2 1 0.05 -0.03 -0.19 -0.09 0.00 0.12 -0.28 0.05 0.34 3 6 -0.02 -0.03 0.04 0.00 -0.01 0.00 0.01 0.02 -0.04 4 1 -0.03 -0.01 0.05 0.01 -0.05 -0.02 0.13 -0.38 -0.25 5 6 -0.02 0.03 0.04 0.00 -0.01 0.00 0.01 -0.02 -0.04 6 1 -0.03 0.01 0.05 -0.01 -0.05 0.02 0.13 0.38 -0.25 7 6 0.01 0.04 0.02 0.02 0.00 0.00 0.05 -0.04 0.01 8 1 0.05 0.03 -0.19 0.09 0.00 -0.12 -0.28 -0.05 0.34 9 6 0.00 0.00 -0.05 0.04 0.00 0.07 -0.04 0.02 0.02 10 1 0.26 -0.35 -0.18 0.05 -0.41 -0.09 0.00 -0.11 -0.03 11 1 -0.22 0.36 0.16 -0.16 0.51 0.07 -0.12 0.14 0.11 12 6 0.00 0.00 -0.05 -0.04 0.00 -0.07 -0.04 -0.02 0.02 13 1 0.26 0.35 -0.19 -0.05 -0.41 0.09 0.00 0.11 -0.03 14 1 -0.22 -0.36 0.16 0.16 0.50 -0.07 -0.12 -0.14 0.11 15 6 0.02 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 16 1 -0.12 0.06 -0.03 -0.03 0.00 -0.01 -0.06 0.00 -0.04 17 6 0.02 0.00 0.00 0.00 0.00 0.00 0.02 0.01 0.00 18 1 -0.12 -0.06 -0.03 0.03 0.00 0.01 -0.06 0.00 -0.04 19 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1201.5577 1204.1392 1208.9592 Red. masses -- 1.4153 1.1501 3.0633 Frc consts -- 1.2039 0.9825 2.6379 IR Inten -- 1.1252 33.2855 233.8052 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.08 0.02 -0.01 0.01 0.02 -0.02 0.00 0.00 2 1 -0.14 0.09 0.15 -0.33 0.01 0.46 -0.19 0.00 0.31 3 6 0.02 0.05 -0.07 -0.01 -0.02 0.00 0.00 -0.01 0.00 4 1 -0.04 0.56 0.24 0.06 -0.30 -0.15 0.02 -0.14 -0.08 5 6 0.02 -0.05 -0.07 0.01 -0.02 0.00 0.00 -0.01 0.00 6 1 -0.04 -0.56 0.24 -0.06 -0.30 0.15 -0.02 -0.14 0.08 7 6 0.03 -0.08 0.02 0.01 0.01 -0.02 0.02 0.00 0.00 8 1 -0.14 -0.09 0.15 0.33 0.01 -0.46 0.19 0.00 -0.31 9 6 -0.02 -0.04 0.00 -0.02 0.01 -0.01 -0.02 0.01 0.00 10 1 -0.02 -0.08 -0.01 -0.06 0.21 0.06 -0.02 0.13 0.04 11 1 -0.13 0.11 0.13 -0.01 -0.01 0.00 -0.03 0.04 0.01 12 6 -0.02 0.04 0.00 0.02 0.01 0.01 0.02 0.01 0.00 13 1 -0.02 0.08 -0.01 0.06 0.21 -0.06 0.02 0.13 -0.04 14 1 -0.13 -0.12 0.13 0.01 -0.01 0.00 0.03 0.04 -0.01 15 6 0.02 -0.01 0.00 -0.01 -0.01 0.01 0.01 0.05 -0.02 16 1 -0.07 -0.01 -0.04 -0.04 0.08 0.06 0.33 -0.33 -0.16 17 6 0.02 0.01 0.00 0.01 -0.01 -0.01 -0.01 0.05 0.02 18 1 -0.07 0.01 -0.04 0.04 0.08 -0.06 -0.33 -0.33 0.16 19 6 0.00 0.00 0.00 0.03 0.03 -0.02 -0.12 -0.14 0.10 20 6 0.00 0.00 0.00 -0.03 0.03 0.02 0.12 -0.14 -0.10 21 8 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.04 -0.01 22 8 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.04 0.01 23 8 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 0.25 0.00 40 41 42 A A A Frequencies -- 1240.4153 1306.5469 1335.7014 Red. masses -- 1.1164 2.8477 1.3214 Frc consts -- 1.0120 2.8641 1.3890 IR Inten -- 2.6978 10.9746 0.0583 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.01 0.02 0.00 0.00 0.05 0.02 -0.06 2 1 0.17 0.01 -0.20 -0.05 0.01 0.02 -0.21 0.02 0.30 3 6 0.01 -0.01 -0.02 0.00 -0.01 -0.01 0.01 -0.06 -0.04 4 1 0.02 -0.04 -0.03 -0.01 0.08 0.04 -0.07 0.39 0.22 5 6 0.01 0.01 -0.02 0.00 -0.01 0.01 -0.01 -0.06 0.04 6 1 0.02 0.04 -0.03 0.01 0.08 -0.04 0.07 0.39 -0.22 7 6 0.00 -0.02 0.01 -0.02 0.00 0.00 -0.05 0.02 0.06 8 1 0.17 -0.01 -0.20 0.05 0.01 -0.02 0.21 0.02 -0.30 9 6 0.00 0.05 0.00 0.01 0.00 0.00 -0.01 0.04 0.00 10 1 -0.25 0.39 0.14 0.02 -0.01 -0.01 0.15 -0.22 -0.10 11 1 -0.19 0.35 0.16 0.04 -0.03 -0.05 0.11 -0.21 -0.07 12 6 0.00 -0.05 0.00 -0.01 0.00 0.00 0.01 0.04 0.00 13 1 -0.25 -0.39 0.14 -0.02 -0.01 0.01 -0.15 -0.22 0.10 14 1 -0.19 -0.35 0.16 -0.04 -0.03 0.05 -0.11 -0.21 0.07 15 6 0.02 -0.01 0.00 -0.19 0.08 0.16 0.01 -0.01 -0.01 16 1 -0.03 0.00 -0.02 0.23 -0.56 -0.17 -0.03 0.04 0.01 17 6 0.02 0.01 0.00 0.19 0.08 -0.16 -0.01 -0.01 0.01 18 1 -0.03 0.00 -0.02 -0.23 -0.56 0.17 0.03 0.04 -0.01 19 6 0.00 0.00 0.00 0.08 0.04 -0.05 -0.01 0.00 0.00 20 6 0.00 0.00 0.00 -0.08 0.04 0.05 0.01 0.00 0.00 21 8 0.00 0.00 0.00 0.02 -0.05 -0.01 0.00 0.00 0.00 22 8 0.00 0.00 0.00 -0.02 -0.05 0.01 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1391.4382 1391.5141 1403.9343 Red. masses -- 1.1158 7.9116 1.4223 Frc consts -- 1.2728 9.0259 1.6517 IR Inten -- 3.2071 207.0540 10.6143 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.01 0.00 -0.01 -0.01 0.02 0.04 0.00 2 1 -0.02 -0.01 0.01 -0.03 -0.01 0.02 0.09 0.04 -0.09 3 6 0.00 0.01 0.00 -0.01 0.00 0.01 0.01 0.02 -0.02 4 1 0.01 -0.04 -0.03 0.00 -0.01 0.01 0.01 0.04 0.00 5 6 0.00 0.01 0.00 -0.01 0.00 0.01 0.01 -0.02 -0.02 6 1 -0.01 -0.04 0.03 0.00 0.02 0.01 0.01 -0.04 0.00 7 6 0.01 -0.02 -0.01 0.00 0.01 -0.01 0.02 -0.04 0.00 8 1 0.02 -0.01 -0.01 -0.03 0.01 0.02 0.09 -0.04 -0.09 9 6 0.03 0.05 -0.02 0.02 -0.01 -0.01 -0.08 0.08 0.05 10 1 -0.44 -0.24 -0.08 -0.09 -0.02 0.00 0.48 0.12 0.03 11 1 -0.07 -0.25 0.41 -0.01 -0.05 0.08 0.11 0.17 -0.42 12 6 -0.03 0.05 0.02 0.03 0.00 -0.01 -0.08 -0.08 0.05 13 1 0.43 -0.24 0.08 -0.21 0.09 -0.03 0.48 -0.12 0.03 14 1 0.07 -0.25 -0.41 -0.03 0.12 0.20 0.11 -0.17 -0.42 15 6 0.00 0.00 0.00 -0.12 0.02 0.08 0.00 0.00 0.01 16 1 0.03 -0.01 0.01 -0.23 0.24 0.18 -0.04 0.02 0.00 17 6 0.00 0.00 0.00 -0.12 -0.02 0.08 0.00 0.00 0.01 18 1 -0.04 -0.02 0.00 -0.22 -0.24 0.18 -0.04 -0.02 0.00 19 6 0.01 0.00 0.00 0.34 0.22 -0.23 0.02 0.01 -0.01 20 6 0.01 0.00 -0.01 0.34 -0.22 -0.23 0.02 -0.01 -0.01 21 8 0.00 0.00 0.00 -0.02 -0.03 0.01 0.00 0.00 0.00 22 8 0.00 0.00 0.00 -0.02 0.03 0.01 0.00 0.00 0.00 23 8 -0.01 0.00 0.00 -0.27 0.00 0.18 -0.01 0.00 0.01 46 47 48 A A A Frequencies -- 1408.2236 1441.6074 1480.0707 Red. masses -- 2.1251 2.3187 5.6624 Frc consts -- 2.4830 2.8392 7.3083 IR Inten -- 1.4600 3.1248 98.1957 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.05 -0.01 0.07 0.08 -0.04 0.15 -0.06 -0.07 2 1 0.18 0.04 -0.16 -0.01 0.07 0.06 -0.12 -0.01 -0.11 3 6 0.00 0.01 0.00 0.01 -0.05 -0.04 -0.04 0.14 0.07 4 1 0.00 0.07 0.03 -0.03 0.24 0.13 -0.05 0.06 0.01 5 6 0.00 -0.01 0.00 -0.01 -0.05 0.04 -0.04 -0.14 0.08 6 1 0.00 -0.07 0.03 0.03 0.24 -0.13 -0.05 -0.06 0.01 7 6 0.03 -0.05 -0.01 -0.07 0.08 0.04 0.15 0.06 -0.07 8 1 0.18 -0.04 -0.16 0.01 0.07 -0.06 -0.12 0.01 -0.11 9 6 -0.03 0.21 0.02 0.14 -0.11 -0.11 -0.05 0.00 0.02 10 1 -0.20 -0.38 -0.16 -0.26 0.35 0.10 -0.08 0.10 0.04 11 1 0.05 -0.34 0.24 -0.17 0.30 0.19 -0.13 0.16 0.09 12 6 -0.03 -0.21 0.02 -0.14 -0.11 0.11 -0.05 0.00 0.02 13 1 -0.20 0.38 -0.16 0.26 0.35 -0.10 -0.08 -0.10 0.04 14 1 0.05 0.34 0.24 0.17 0.30 -0.19 -0.13 -0.16 0.09 15 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.09 0.37 -0.04 16 1 0.02 -0.01 0.00 0.00 0.01 0.01 0.43 0.07 -0.01 17 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.09 -0.37 -0.04 18 1 0.02 0.01 0.00 0.00 0.01 -0.01 0.43 -0.07 -0.01 19 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 -0.03 0.03 20 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.03 0.03 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 23 8 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 49 50 51 A A A Frequencies -- 1545.1027 1672.4926 1695.4402 Red. masses -- 4.5420 9.5416 8.4375 Frc consts -- 6.3887 15.7253 14.2900 IR Inten -- 2.8152 13.5617 18.2281 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 0.01 0.23 0.12 -0.13 -0.17 -0.21 0.13 0.34 2 1 0.19 0.05 -0.34 0.04 -0.10 -0.12 0.11 0.15 -0.08 3 6 0.05 0.24 -0.11 -0.07 0.43 0.17 0.14 -0.19 -0.31 4 1 0.13 -0.15 -0.32 -0.02 0.02 -0.06 0.04 0.30 0.00 5 6 0.05 -0.24 -0.11 -0.07 -0.43 0.17 -0.14 -0.19 0.31 6 1 0.13 0.15 -0.32 -0.02 -0.02 -0.06 -0.04 0.30 0.00 7 6 -0.15 -0.01 0.23 0.12 0.13 -0.17 0.21 0.13 -0.34 8 1 0.19 -0.05 -0.34 0.04 0.10 -0.12 -0.11 0.15 0.08 9 6 0.06 -0.03 -0.06 -0.03 -0.01 0.01 -0.07 0.01 0.06 10 1 0.10 -0.13 -0.07 -0.10 0.08 0.03 -0.14 0.05 0.04 11 1 0.05 -0.09 -0.01 -0.07 0.09 0.06 -0.03 0.01 0.04 12 6 0.06 0.03 -0.06 -0.03 0.01 0.01 0.07 0.01 -0.06 13 1 0.10 0.13 -0.07 -0.10 -0.08 0.03 0.14 0.05 -0.04 14 1 0.05 0.09 -0.01 -0.07 -0.09 0.06 0.03 0.01 -0.04 15 6 -0.01 0.06 0.00 -0.01 -0.33 -0.03 -0.02 -0.01 0.00 16 1 0.01 0.01 -0.04 -0.04 -0.05 0.21 0.05 0.01 0.04 17 6 -0.01 -0.06 0.00 -0.01 0.33 -0.03 0.02 0.00 0.00 18 1 0.01 -0.01 -0.04 -0.04 0.05 0.21 -0.05 0.01 -0.04 19 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2099.3444 2175.7786 2985.5316 Red. masses -- 13.1578 12.8775 1.0862 Frc consts -- 34.1665 35.9180 5.7042 IR Inten -- 616.7727 199.7894 0.5083 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 1 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.01 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 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 0.05 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.15 -0.39 11 1 0.00 0.00 0.00 -0.01 0.00 0.00 -0.50 -0.19 -0.20 12 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 -0.05 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.15 0.39 14 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.50 -0.19 0.20 15 6 0.03 -0.04 -0.03 0.06 0.01 -0.04 0.00 0.00 0.00 16 1 0.00 0.02 0.03 0.02 0.07 -0.03 0.00 0.00 0.00 17 6 -0.03 -0.04 0.03 0.06 -0.01 -0.04 0.00 0.00 0.00 18 1 0.00 0.02 -0.03 0.02 -0.07 -0.03 0.00 0.00 0.00 19 6 -0.27 0.49 0.17 -0.24 0.53 0.15 0.00 0.00 0.00 20 6 0.27 0.49 -0.17 -0.24 -0.53 0.15 0.00 0.00 0.00 21 8 0.15 -0.34 -0.10 0.14 -0.31 -0.09 0.00 0.00 0.00 22 8 -0.15 -0.34 0.10 0.14 0.31 -0.09 0.00 0.00 0.00 23 8 0.00 0.01 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3008.0458 3078.3753 3079.2648 Red. masses -- 1.0926 1.0490 1.0520 Frc consts -- 5.8247 5.8568 5.8770 IR Inten -- 11.2920 6.3356 2.0314 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 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.01 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 0.01 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 9 6 -0.04 0.00 -0.05 0.02 0.02 -0.03 -0.02 -0.03 0.03 10 1 0.00 -0.14 0.36 0.04 -0.20 0.56 -0.04 0.18 -0.52 11 1 0.51 0.20 0.21 -0.35 -0.12 -0.17 0.35 0.12 0.17 12 6 -0.04 0.00 -0.05 0.02 -0.02 -0.03 0.02 -0.03 -0.03 13 1 0.00 0.14 0.36 0.04 0.19 0.54 0.04 0.19 0.55 14 1 0.51 -0.20 0.21 -0.33 0.11 -0.16 -0.37 0.13 -0.18 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 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 6 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3164.4022 3165.3722 3179.5030 Red. masses -- 1.0786 1.0775 1.0779 Frc consts -- 6.3634 6.3606 6.4200 IR Inten -- 49.7301 10.4947 45.9525 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.06 -0.01 0.01 0.05 0.01 0.00 -0.01 0.00 2 1 0.10 0.69 0.07 -0.09 -0.65 -0.07 0.02 0.15 0.02 3 6 0.01 0.01 -0.01 -0.01 0.00 0.01 -0.02 -0.03 0.04 4 1 -0.07 -0.08 0.12 0.08 0.09 -0.14 0.31 0.35 -0.51 5 6 -0.01 0.01 0.01 -0.01 0.00 0.01 0.02 -0.03 -0.04 6 1 0.07 -0.08 -0.11 0.09 -0.10 -0.14 -0.31 0.35 0.51 7 6 0.01 -0.05 0.01 0.01 -0.05 0.01 0.00 -0.01 0.00 8 1 -0.09 0.66 -0.07 -0.10 0.68 -0.07 -0.02 0.16 -0.02 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.01 -0.01 0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 -0.01 -0.01 -0.01 0.01 0.01 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 6 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3189.8727 3220.2289 3227.0393 Red. masses -- 1.0868 1.0806 1.0874 Frc consts -- 6.5155 6.6020 6.6721 IR Inten -- 73.8963 52.8065 86.2638 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 -0.03 -0.18 -0.02 0.00 -0.02 0.00 0.00 0.02 0.00 3 6 0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 4 1 -0.30 -0.34 0.50 0.00 0.00 0.00 0.01 0.01 -0.02 5 6 0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.30 0.34 0.50 0.00 0.00 0.00 0.01 -0.01 -0.02 7 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.03 0.18 -0.02 0.00 -0.02 0.00 0.00 -0.02 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.02 0.04 -0.04 0.02 0.04 -0.04 16 1 -0.01 -0.02 0.02 -0.27 -0.42 0.50 -0.27 -0.42 0.50 17 6 0.00 0.00 0.00 -0.02 0.04 0.04 0.02 -0.04 -0.04 18 1 -0.01 0.02 0.02 0.28 -0.42 -0.50 -0.27 0.42 0.50 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1434.834392103.141202772.35786 X 0.99984 -0.00001 -0.01763 Y 0.00001 1.00000 -0.00001 Z 0.01763 0.00001 0.99984 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06037 0.04118 0.03124 Rotational constants (GHZ): 1.25780 0.85812 0.65098 1 imaginary frequencies ignored. Zero-point vibrational energy 485718.3 (Joules/Mol) 116.08946 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 89.68 160.74 163.40 239.38 270.62 (Kelvin) 319.06 347.27 489.63 564.43 643.88 708.42 790.84 839.13 864.14 975.28 1004.76 1053.65 1112.68 1151.49 1153.65 1265.66 1288.90 1401.38 1411.09 1414.19 1431.81 1523.36 1525.72 1541.47 1574.11 1581.99 1582.36 1676.86 1684.40 1700.73 1728.77 1732.49 1739.42 1784.68 1879.83 1921.77 2001.97 2002.08 2019.95 2026.12 2074.15 2129.49 2223.06 2406.34 2439.36 3020.48 3130.46 4295.51 4327.90 4429.09 4430.37 4552.86 4554.26 4574.59 4589.51 4633.19 4642.98 Zero-point correction= 0.185000 (Hartree/Particle) Thermal correction to Energy= 0.195190 Thermal correction to Enthalpy= 0.196134 Thermal correction to Gibbs Free Energy= 0.148855 Sum of electronic and zero-point Energies= 0.133496 Sum of electronic and thermal Energies= 0.143685 Sum of electronic and thermal Enthalpies= 0.144629 Sum of electronic and thermal Free Energies= 0.097350 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.483 39.445 99.508 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.504 Vibrational 120.706 33.483 27.566 Vibration 1 0.597 1.972 4.382 Vibration 2 0.607 1.940 3.239 Vibration 3 0.607 1.938 3.207 Vibration 4 0.624 1.884 2.476 Vibration 5 0.633 1.856 2.247 Vibration 6 0.648 1.808 1.945 Vibration 7 0.658 1.777 1.793 Vibration 8 0.720 1.595 1.211 Vibration 9 0.760 1.487 0.991 Vibration 10 0.807 1.366 0.803 Vibration 11 0.848 1.267 0.677 Vibration 12 0.905 1.140 0.545 Vibration 13 0.940 1.068 0.479 Vibration 14 0.959 1.031 0.449 Q Log10(Q) Ln(Q) Total Bot 0.340192D-68 -68.468276 -157.654032 Total V=0 0.422459D+17 16.625784 38.282283 Vib (Bot) 0.351805D-82 -82.453698 -189.856656 Vib (Bot) 1 0.331206D+01 0.520098 1.197569 Vib (Bot) 2 0.183263D+01 0.263076 0.605755 Vib (Bot) 3 0.180203D+01 0.255763 0.588915 Vib (Bot) 4 0.121268D+01 0.083747 0.192835 Vib (Bot) 5 0.106482D+01 0.027275 0.062803 Vib (Bot) 6 0.891334D+00 -0.049960 -0.115036 Vib (Bot) 7 0.811873D+00 -0.090512 -0.208411 Vib (Bot) 8 0.545524D+00 -0.263186 -0.606009 Vib (Bot) 9 0.456880D+00 -0.340198 -0.783335 Vib (Bot) 10 0.383962D+00 -0.415712 -0.957212 Vib (Bot) 11 0.336046D+00 -0.473601 -1.090507 Vib (Bot) 12 0.285598D+00 -0.544245 -1.253171 Vib (Bot) 13 0.260433D+00 -0.584304 -1.345410 Vib (Bot) 14 0.248459D+00 -0.604745 -1.392477 Vib (V=0) 0.436880D+03 2.640362 6.079659 Vib (V=0) 1 0.384958D+01 0.585414 1.347965 Vib (V=0) 2 0.239962D+01 0.380142 0.875310 Vib (V=0) 3 0.237011D+01 0.374769 0.862938 Vib (V=0) 4 0.181172D+01 0.258090 0.594274 Vib (V=0) 5 0.167637D+01 0.224369 0.516628 Vib (V=0) 6 0.152200D+01 0.182414 0.420023 Vib (V=0) 7 0.145349D+01 0.162411 0.373966 Vib (V=0) 8 0.124000D+01 0.093421 0.215109 Vib (V=0) 9 0.117730D+01 0.070888 0.163226 Vib (V=0) 10 0.113042D+01 0.053239 0.122587 Vib (V=0) 11 0.110243D+01 0.042353 0.097521 Vib (V=0) 12 0.107582D+01 0.031739 0.073081 Vib (V=0) 13 0.106376D+01 0.026844 0.061810 Vib (V=0) 14 0.105833D+01 0.024621 0.056692 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.103540D+07 6.015106 13.850294 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000071170 0.000076263 -0.000072217 2 1 0.000004317 -0.000000698 0.000006199 3 6 -0.000004458 0.000001086 0.000007167 4 1 0.000003710 0.000003862 0.000004178 5 6 -0.000007849 -0.000003989 -0.000001290 6 1 0.000004016 0.000002331 -0.000000042 7 6 -0.000049160 -0.000057281 -0.000042735 8 1 -0.000006831 -0.000001354 -0.000000679 9 6 0.000073996 0.000043563 0.000058972 10 1 0.000011098 0.000002527 0.000005393 11 1 0.000000457 0.000000536 -0.000003837 12 6 0.000054513 -0.000064517 0.000042812 13 1 -0.000008260 0.000003220 -0.000002253 14 1 0.000003451 -0.000005592 0.000003592 15 6 -0.000008910 0.000015743 -0.000017094 16 1 0.000000429 -0.000006204 0.000000602 17 6 -0.000006189 -0.000006876 0.000004320 18 1 -0.000000303 0.000003024 0.000002951 19 6 -0.000000603 -0.000021436 -0.000004530 20 6 0.000002349 0.000017308 -0.000003270 21 8 -0.000002340 -0.000001132 0.000004017 22 8 0.000002366 -0.000000385 -0.000000964 23 8 0.000005369 -0.000000003 0.000008709 ------------------------------------------------------------------- Cartesian Forces: Max 0.000076263 RMS 0.000025761 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000096483 RMS 0.000011721 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 --- -0.06634 0.00127 0.00420 0.00818 0.00874 Eigenvalues --- 0.01084 0.01171 0.01252 0.01808 0.01833 Eigenvalues --- 0.02287 0.02375 0.02496 0.03112 0.03415 Eigenvalues --- 0.03425 0.03521 0.03707 0.03752 0.03844 Eigenvalues --- 0.03868 0.04382 0.04923 0.04970 0.05169 Eigenvalues --- 0.05805 0.07201 0.07236 0.07874 0.07964 Eigenvalues --- 0.08727 0.10412 0.11071 0.11131 0.11742 Eigenvalues --- 0.13289 0.14512 0.16724 0.17272 0.25171 Eigenvalues --- 0.30783 0.31501 0.31748 0.32149 0.33625 Eigenvalues --- 0.34563 0.35180 0.35262 0.35500 0.36198 Eigenvalues --- 0.37233 0.37825 0.38938 0.39526 0.40345 Eigenvalues --- 0.40601 0.44259 0.49746 0.53869 0.60804 Eigenvalues --- 0.67290 1.17462 1.18356 Eigenvectors required to have negative eigenvalues: R4 R11 R18 D67 D69 1 0.57043 0.57039 -0.14523 -0.13515 0.13513 R6 R2 R8 D4 D30 1 0.12682 -0.12595 -0.12594 -0.11275 0.11272 Angle between quadratic step and forces= 80.92 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00035194 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08320 0.00000 0.00000 -0.00003 -0.00003 2.08317 R2 2.63252 -0.00001 0.00000 -0.00004 -0.00004 2.63249 R3 2.81644 0.00009 0.00000 0.00025 0.00025 2.81670 R4 4.08629 0.00000 0.00000 0.00003 0.00003 4.08632 R5 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R6 2.64039 0.00002 0.00000 0.00001 0.00001 2.64040 R7 2.07990 0.00000 0.00000 0.00000 0.00000 2.07989 R8 2.63247 0.00001 0.00000 0.00001 0.00002 2.63249 R9 2.08318 0.00000 0.00000 -0.00002 -0.00002 2.08317 R10 2.81647 0.00010 0.00000 0.00022 0.00022 2.81670 R11 4.08641 0.00001 0.00000 -0.00009 -0.00009 4.08632 R12 2.12110 0.00000 0.00000 -0.00002 -0.00002 2.12109 R13 2.12805 0.00000 0.00000 0.00000 0.00000 2.12805 R14 2.87807 -0.00002 0.00000 -0.00008 -0.00008 2.87799 R15 2.12108 0.00000 0.00000 0.00001 0.00001 2.12109 R16 2.12807 0.00000 0.00000 -0.00002 -0.00002 2.12805 R17 2.06532 0.00000 0.00000 0.00002 0.00002 2.06534 R18 2.66166 0.00001 0.00000 0.00000 0.00000 2.66166 R19 2.81424 0.00000 0.00000 0.00000 0.00000 2.81424 R20 2.06533 0.00000 0.00000 0.00001 0.00001 2.06534 R21 2.81424 0.00000 0.00000 0.00000 0.00000 2.81424 R22 2.30654 0.00000 0.00000 0.00000 0.00000 2.30654 R23 2.66254 0.00001 0.00000 0.00001 0.00001 2.66255 R24 2.30654 0.00000 0.00000 0.00000 0.00000 2.30654 R25 2.66254 0.00001 0.00000 0.00002 0.00002 2.66255 A1 2.09375 0.00001 0.00000 0.00017 0.00017 2.09392 A2 2.02916 0.00000 0.00000 -0.00009 -0.00009 2.02907 A3 1.71100 0.00000 0.00000 0.00010 0.00010 1.71110 A4 2.09305 -0.00001 0.00000 -0.00003 -0.00003 2.09302 A5 1.68870 -0.00001 0.00000 -0.00009 -0.00009 1.68861 A6 1.65534 0.00000 0.00000 -0.00014 -0.00014 1.65520 A7 2.10723 -0.00001 0.00000 -0.00007 -0.00007 2.10716 A8 2.06320 0.00001 0.00000 0.00007 0.00007 2.06326 A9 2.10011 0.00000 0.00000 0.00001 0.00001 2.10013 A10 2.10017 -0.00001 0.00000 -0.00005 -0.00005 2.10013 A11 2.06321 0.00001 0.00000 0.00006 0.00006 2.06326 A12 2.10716 0.00000 0.00000 0.00000 0.00000 2.10716 A13 2.09387 0.00000 0.00000 0.00005 0.00005 2.09392 A14 2.09318 0.00000 0.00000 -0.00015 -0.00015 2.09303 A15 1.68868 -0.00001 0.00000 -0.00007 -0.00007 1.68861 A16 2.02900 0.00000 0.00000 0.00007 0.00007 2.02907 A17 1.71113 0.00000 0.00000 -0.00004 -0.00004 1.71110 A18 1.65502 0.00001 0.00000 0.00018 0.00018 1.65520 A19 1.92121 0.00001 0.00000 0.00009 0.00009 1.92130 A20 1.87558 0.00000 0.00000 -0.00012 -0.00012 1.87546 A21 1.98204 -0.00002 0.00000 -0.00005 -0.00005 1.98199 A22 1.85768 0.00000 0.00000 0.00003 0.00003 1.85771 A23 1.91888 0.00000 0.00000 0.00002 0.00002 1.91890 A24 1.90375 0.00000 0.00000 0.00003 0.00003 1.90377 A25 1.98187 0.00001 0.00000 0.00012 0.00012 1.98199 A26 1.92149 -0.00001 0.00000 -0.00019 -0.00019 1.92130 A27 1.87543 0.00000 0.00000 0.00004 0.00004 1.87546 A28 1.91886 0.00000 0.00000 0.00003 0.00003 1.91890 A29 1.90381 -0.00001 0.00000 -0.00003 -0.00003 1.90377 A30 1.85768 0.00000 0.00000 0.00003 0.00003 1.85771 A31 1.54677 0.00000 0.00000 -0.00005 -0.00005 1.54671 A32 1.87745 0.00000 0.00000 0.00013 0.00013 1.87757 A33 1.74574 0.00000 0.00000 -0.00003 -0.00003 1.74572 A34 2.20172 0.00000 0.00000 -0.00001 -0.00001 2.20170 A35 2.10333 0.00000 0.00000 -0.00004 -0.00004 2.10329 A36 1.86745 0.00000 0.00000 0.00003 0.00003 1.86748 A37 1.87762 0.00000 0.00000 -0.00005 -0.00005 1.87757 A38 1.54671 0.00000 0.00000 0.00000 0.00000 1.54671 A39 1.74565 -0.00001 0.00000 0.00007 0.00007 1.74572 A40 2.20169 0.00000 0.00000 0.00002 0.00002 2.20170 A41 1.86747 0.00000 0.00000 0.00000 0.00000 1.86748 A42 2.10332 0.00000 0.00000 -0.00003 -0.00003 2.10329 A43 2.35202 0.00000 0.00000 0.00002 0.00002 2.35203 A44 1.90276 -0.00001 0.00000 -0.00004 -0.00004 1.90272 A45 2.02837 0.00001 0.00000 0.00002 0.00002 2.02839 A46 2.35201 0.00000 0.00000 0.00002 0.00002 2.35203 A47 1.90275 -0.00001 0.00000 -0.00003 -0.00003 1.90272 A48 2.02839 0.00001 0.00000 0.00000 0.00000 2.02839 A49 1.88430 0.00001 0.00000 0.00004 0.00004 1.88433 D1 0.01845 0.00000 0.00000 0.00000 0.00000 0.01845 D2 -2.95352 0.00000 0.00000 -0.00005 -0.00005 -2.95357 D3 -2.72326 0.00000 0.00000 -0.00012 -0.00012 -2.72339 D4 0.58795 0.00000 0.00000 -0.00017 -0.00017 0.58778 D5 1.82206 0.00000 0.00000 0.00010 0.00010 1.82216 D6 -1.14991 0.00000 0.00000 0.00005 0.00005 -1.14986 D7 2.96428 0.00000 0.00000 0.00051 0.00051 2.96480 D8 0.80433 0.00000 0.00000 0.00052 0.00052 0.80486 D9 -1.21191 0.00000 0.00000 0.00057 0.00057 -1.21134 D10 -0.56289 0.00000 0.00000 0.00068 0.00068 -0.56220 D11 -2.72284 0.00000 0.00000 0.00069 0.00069 -2.72214 D12 1.54410 0.00000 0.00000 0.00074 0.00074 1.54484 D13 1.19396 -0.00001 0.00000 0.00049 0.00049 1.19446 D14 -0.96598 -0.00001 0.00000 0.00050 0.00050 -0.96548 D15 -2.98223 -0.00001 0.00000 0.00055 0.00055 -2.98168 D16 3.12694 0.00000 0.00000 0.00034 0.00034 3.12728 D17 -0.92773 0.00000 0.00000 0.00035 0.00035 -0.92739 D18 1.17995 0.00000 0.00000 0.00032 0.00032 1.18027 D19 1.00386 -0.00001 0.00000 0.00016 0.00016 1.00402 D20 -3.05082 0.00000 0.00000 0.00017 0.00017 -3.05064 D21 -0.94313 -0.00001 0.00000 0.00015 0.00015 -0.94299 D22 -1.10697 0.00000 0.00000 0.00023 0.00023 -1.10674 D23 1.12154 0.00000 0.00000 0.00024 0.00024 1.12178 D24 -3.05396 0.00000 0.00000 0.00022 0.00022 -3.05374 D25 2.97277 0.00000 0.00000 -0.00004 -0.00003 2.97273 D26 0.00012 0.00000 0.00000 -0.00012 -0.00012 0.00000 D27 0.00008 0.00000 0.00000 -0.00008 -0.00008 0.00000 D28 -2.97257 0.00000 0.00000 -0.00017 -0.00017 -2.97273 D29 2.95364 -0.00001 0.00000 -0.00006 -0.00006 2.95357 D30 -0.58765 0.00000 0.00000 -0.00013 -0.00013 -0.58778 D31 1.14985 0.00000 0.00000 0.00001 0.00001 1.14986 D32 -0.01830 -0.00001 0.00000 -0.00015 -0.00015 -0.01845 D33 2.72360 0.00000 0.00000 -0.00021 -0.00021 2.72339 D34 -1.82209 0.00000 0.00000 -0.00008 -0.00008 -1.82216 D35 2.72146 -0.00001 0.00000 0.00068 0.00068 2.72214 D36 -1.54554 0.00000 0.00000 0.00070 0.00070 -1.54484 D37 0.56159 0.00000 0.00000 0.00062 0.00062 0.56220 D38 -0.80547 0.00000 0.00000 0.00061 0.00061 -0.80486 D39 1.21071 0.00000 0.00000 0.00063 0.00063 1.21134 D40 -2.96535 0.00000 0.00000 0.00055 0.00055 -2.96480 D41 0.96480 0.00000 0.00000 0.00068 0.00068 0.96548 D42 2.98099 0.00001 0.00000 0.00070 0.00070 2.98168 D43 -1.19507 0.00001 0.00000 0.00062 0.00062 -1.19446 D44 3.05038 0.00000 0.00000 0.00026 0.00026 3.05064 D45 -1.00428 0.00000 0.00000 0.00026 0.00026 -1.00402 D46 0.94267 0.00001 0.00000 0.00031 0.00031 0.94299 D47 0.92715 0.00000 0.00000 0.00024 0.00024 0.92739 D48 -3.12751 0.00000 0.00000 0.00023 0.00023 -3.12728 D49 -1.18056 0.00001 0.00000 0.00029 0.00029 -1.18027 D50 -1.12191 0.00000 0.00000 0.00013 0.00013 -1.12178 D51 1.10661 0.00000 0.00000 0.00012 0.00012 1.10674 D52 3.05356 0.00000 0.00000 0.00018 0.00018 3.05374 D53 0.00085 0.00000 0.00000 -0.00085 -0.00085 0.00000 D54 2.16222 0.00000 0.00000 -0.00098 -0.00098 2.16125 D55 -2.09009 0.00000 0.00000 -0.00095 -0.00094 -2.09103 D56 -2.16030 0.00000 0.00000 -0.00095 -0.00095 -2.16125 D57 0.00108 -0.00001 0.00000 -0.00108 -0.00108 0.00000 D58 2.03195 -0.00001 0.00000 -0.00105 -0.00105 2.03091 D59 2.09204 0.00000 0.00000 -0.00101 -0.00101 2.09103 D60 -2.02977 0.00000 0.00000 -0.00114 -0.00114 -2.03091 D61 0.00111 0.00000 0.00000 -0.00111 -0.00111 0.00000 D62 0.00024 0.00001 0.00000 -0.00024 -0.00024 0.00000 D63 -1.77207 0.00000 0.00000 -0.00021 -0.00021 -1.77228 D64 1.86283 0.00000 0.00000 -0.00018 -0.00018 1.86265 D65 1.77250 0.00001 0.00000 -0.00022 -0.00022 1.77228 D66 0.00019 0.00000 0.00000 -0.00019 -0.00019 0.00000 D67 -2.64810 0.00000 0.00000 -0.00015 -0.00015 -2.64825 D68 -1.86238 0.00000 0.00000 -0.00027 -0.00027 -1.86265 D69 2.64849 0.00000 0.00000 -0.00025 -0.00025 2.64825 D70 0.00021 0.00000 0.00000 -0.00021 -0.00021 0.00000 D71 1.20242 0.00000 0.00000 0.00012 0.00012 1.20254 D72 -1.94922 0.00000 0.00000 0.00001 0.00001 -1.94921 D73 -0.44429 0.00000 0.00000 0.00021 0.00021 -0.44409 D74 2.68725 0.00000 0.00000 0.00010 0.00010 2.68735 D75 -3.12603 0.00000 0.00000 0.00026 0.00026 -3.12578 D76 0.00552 0.00000 0.00000 0.00014 0.00014 0.00566 D77 -1.20275 0.00000 0.00000 0.00021 0.00021 -1.20254 D78 1.94902 0.00001 0.00000 0.00019 0.00019 1.94921 D79 3.12554 0.00000 0.00000 0.00024 0.00024 3.12578 D80 -0.00587 0.00000 0.00000 0.00021 0.00021 -0.00566 D81 0.44383 0.00000 0.00000 0.00025 0.00025 0.44409 D82 -2.68758 0.00000 0.00000 0.00023 0.00023 -2.68735 D83 -0.00920 0.00000 0.00000 -0.00001 -0.00001 -0.00921 D84 3.12445 0.00000 0.00000 -0.00010 -0.00010 3.12435 D85 0.00933 0.00000 0.00000 -0.00012 -0.00012 0.00921 D86 -3.12421 0.00000 0.00000 -0.00014 -0.00014 -3.12435 Item Value Threshold Converged? Maximum Force 0.000096 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001754 0.001800 YES RMS Displacement 0.000352 0.001200 YES Predicted change in Energy=-5.060960D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1024 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3931 -DE/DX = 0.0 ! ! R3 R(1,12) 1.4904 -DE/DX = 0.0001 ! ! R4 R(1,17) 2.1624 -DE/DX = 0.0 ! ! R5 R(3,4) 1.1006 -DE/DX = 0.0 ! ! R6 R(3,5) 1.3972 -DE/DX = 0.0 ! ! R7 R(5,6) 1.1006 -DE/DX = 0.0 ! ! R8 R(5,7) 1.393 -DE/DX = 0.0 ! ! R9 R(7,8) 1.1024 -DE/DX = 0.0 ! ! R10 R(7,9) 1.4904 -DE/DX = 0.0001 ! ! R11 R(7,15) 2.1624 -DE/DX = 0.0 ! ! R12 R(9,10) 1.1224 -DE/DX = 0.0 ! ! R13 R(9,11) 1.1261 -DE/DX = 0.0 ! ! R14 R(9,12) 1.523 -DE/DX = 0.0 ! ! R15 R(12,13) 1.1224 -DE/DX = 0.0 ! ! R16 R(12,14) 1.1261 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0929 -DE/DX = 0.0 ! ! R18 R(15,17) 1.4085 -DE/DX = 0.0 ! ! R19 R(15,19) 1.4892 -DE/DX = 0.0 ! ! R20 R(17,18) 1.0929 -DE/DX = 0.0 ! ! R21 R(17,20) 1.4892 -DE/DX = 0.0 ! ! R22 R(19,21) 1.2206 -DE/DX = 0.0 ! ! R23 R(19,23) 1.409 -DE/DX = 0.0 ! ! R24 R(20,22) 1.2206 -DE/DX = 0.0 ! ! R25 R(20,23) 1.409 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.9632 -DE/DX = 0.0 ! ! A2 A(2,1,12) 116.2623 -DE/DX = 0.0 ! ! A3 A(2,1,17) 98.033 -DE/DX = 0.0 ! ! A4 A(3,1,12) 119.9232 -DE/DX = 0.0 ! ! A5 A(3,1,17) 96.7552 -DE/DX = 0.0 ! ! A6 A(12,1,17) 94.8441 -DE/DX = 0.0 ! ! A7 A(1,3,4) 120.7356 -DE/DX = 0.0 ! ! A8 A(1,3,5) 118.2126 -DE/DX = 0.0 ! ! A9 A(4,3,5) 120.3276 -DE/DX = 0.0 ! ! A10 A(3,5,6) 120.3309 -DE/DX = 0.0 ! ! A11 A(3,5,7) 118.213 -DE/DX = 0.0 ! ! A12 A(6,5,7) 120.7315 -DE/DX = 0.0 ! ! A13 A(5,7,8) 119.9698 -DE/DX = 0.0 ! ! A14 A(5,7,9) 119.9303 -DE/DX = 0.0 ! ! A15 A(5,7,15) 96.754 -DE/DX = 0.0 ! ! A16 A(8,7,9) 116.253 -DE/DX = 0.0 ! ! A17 A(8,7,15) 98.0406 -DE/DX = 0.0 ! ! A18 A(9,7,15) 94.8259 -DE/DX = 0.0 ! ! A19 A(7,9,10) 110.0772 -DE/DX = 0.0 ! ! A20 A(7,9,11) 107.4629 -DE/DX = 0.0 ! ! A21 A(7,9,12) 113.5627 -DE/DX = 0.0 ! ! A22 A(10,9,11) 106.4371 -DE/DX = 0.0 ! ! A23 A(10,9,12) 109.9436 -DE/DX = 0.0 ! ! A24 A(11,9,12) 109.0767 -DE/DX = 0.0 ! ! A25 A(1,12,9) 113.553 -DE/DX = 0.0 ! ! A26 A(1,12,13) 110.0932 -DE/DX = 0.0 ! ! A27 A(1,12,14) 107.454 -DE/DX = 0.0 ! ! A28 A(9,12,13) 109.9428 -DE/DX = 0.0 ! ! A29 A(9,12,14) 109.0802 -DE/DX = 0.0 ! ! A30 A(13,12,14) 106.4372 -DE/DX = 0.0 ! ! A31 A(7,15,16) 88.6231 -DE/DX = 0.0 ! ! A32 A(7,15,17) 107.5698 -DE/DX = 0.0 ! ! A33 A(7,15,19) 100.0238 -DE/DX = 0.0 ! ! A34 A(16,15,17) 126.1491 -DE/DX = 0.0 ! ! A35 A(16,15,19) 120.5116 -DE/DX = 0.0 ! ! A36 A(17,15,19) 106.9971 -DE/DX = 0.0 ! ! A37 A(1,17,15) 107.5797 -DE/DX = 0.0 ! ! A38 A(1,17,18) 88.62 -DE/DX = 0.0 ! ! A39 A(1,17,20) 100.0182 -DE/DX = 0.0 ! ! A40 A(15,17,18) 126.1474 -DE/DX = 0.0 ! ! A41 A(15,17,20) 106.9983 -DE/DX = 0.0 ! ! A42 A(18,17,20) 120.5115 -DE/DX = 0.0 ! ! A43 A(15,19,21) 134.7606 -DE/DX = 0.0 ! ! A44 A(15,19,23) 109.0201 -DE/DX = 0.0 ! ! A45 A(21,19,23) 116.2171 -DE/DX = 0.0 ! ! A46 A(17,20,22) 134.7602 -DE/DX = 0.0 ! ! A47 A(17,20,23) 109.0194 -DE/DX = 0.0 ! ! A48 A(22,20,23) 116.2181 -DE/DX = 0.0 ! ! A49 A(19,23,20) 107.9622 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 1.0573 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -169.2242 -DE/DX = 0.0 ! ! D3 D(12,1,3,4) -156.0315 -DE/DX = 0.0 ! ! D4 D(12,1,3,5) 33.687 -DE/DX = 0.0 ! ! D5 D(17,1,3,4) 104.3964 -DE/DX = 0.0 ! ! D6 D(17,1,3,5) -65.8851 -DE/DX = 0.0 ! ! D7 D(2,1,12,9) 169.8409 -DE/DX = 0.0 ! ! D8 D(2,1,12,13) 46.085 -DE/DX = 0.0 ! ! D9 D(2,1,12,14) -69.4374 -DE/DX = 0.0 ! ! D10 D(3,1,12,9) -32.251 -DE/DX = 0.0 ! ! D11 D(3,1,12,13) -156.007 -DE/DX = 0.0 ! ! D12 D(3,1,12,14) 88.4707 -DE/DX = 0.0 ! ! D13 D(17,1,12,9) 68.4091 -DE/DX = 0.0 ! ! D14 D(17,1,12,13) -55.3468 -DE/DX = 0.0 ! ! D15 D(17,1,12,14) -170.8692 -DE/DX = 0.0 ! ! D16 D(2,1,17,15) 179.1605 -DE/DX = 0.0 ! ! D17 D(2,1,17,18) -53.1553 -DE/DX = 0.0 ! ! D18 D(2,1,17,20) 67.6062 -DE/DX = 0.0 ! ! D19 D(3,1,17,15) 57.5168 -DE/DX = 0.0 ! ! D20 D(3,1,17,18) -174.799 -DE/DX = 0.0 ! ! D21 D(3,1,17,20) -54.0375 -DE/DX = 0.0 ! ! D22 D(12,1,17,15) -63.4248 -DE/DX = 0.0 ! ! D23 D(12,1,17,18) 64.2594 -DE/DX = 0.0 ! ! D24 D(12,1,17,20) -174.9791 -DE/DX = 0.0 ! ! D25 D(1,3,5,6) 170.327 -DE/DX = 0.0 ! ! D26 D(1,3,5,7) 0.0071 -DE/DX = 0.0 ! ! D27 D(4,3,5,6) 0.0044 -DE/DX = 0.0 ! ! D28 D(4,3,5,7) -170.3156 -DE/DX = 0.0 ! ! D29 D(3,5,7,8) 169.2309 -DE/DX = 0.0 ! ! D30 D(3,5,7,9) -33.6698 -DE/DX = 0.0 ! ! D31 D(3,5,7,15) 65.8818 -DE/DX = 0.0 ! ! D32 D(6,5,7,8) -1.0487 -DE/DX = 0.0 ! ! D33 D(6,5,7,9) 156.0506 -DE/DX = 0.0 ! ! D34 D(6,5,7,15) -104.3978 -DE/DX = 0.0 ! ! D35 D(5,7,9,10) 155.9283 -DE/DX = 0.0 ! ! D36 D(5,7,9,11) -88.5529 -DE/DX = 0.0 ! ! D37 D(5,7,9,12) 32.1766 -DE/DX = 0.0 ! ! D38 D(8,7,9,10) -46.1501 -DE/DX = 0.0 ! ! D39 D(8,7,9,11) 69.3686 -DE/DX = 0.0 ! ! D40 D(8,7,9,12) -169.9019 -DE/DX = 0.0 ! ! D41 D(15,7,9,10) 55.2792 -DE/DX = 0.0 ! ! D42 D(15,7,9,11) 170.7979 -DE/DX = 0.0 ! ! D43 D(15,7,9,12) -68.4726 -DE/DX = 0.0 ! ! D44 D(5,7,15,16) 174.7739 -DE/DX = 0.0 ! ! D45 D(5,7,15,17) -57.541 -DE/DX = 0.0 ! ! D46 D(5,7,15,19) 54.0111 -DE/DX = 0.0 ! ! D47 D(8,7,15,16) 53.1219 -DE/DX = 0.0 ! ! D48 D(8,7,15,17) -179.193 -DE/DX = 0.0 ! ! D49 D(8,7,15,19) -67.6408 -DE/DX = 0.0 ! ! D50 D(9,7,15,16) -64.2809 -DE/DX = 0.0 ! ! D51 D(9,7,15,17) 63.4042 -DE/DX = 0.0 ! ! D52 D(9,7,15,19) 174.9564 -DE/DX = 0.0 ! ! D53 D(7,9,12,1) 0.0484 -DE/DX = 0.0 ! ! D54 D(7,9,12,13) 123.8863 -DE/DX = 0.0 ! ! D55 D(7,9,12,14) -119.7532 -DE/DX = 0.0 ! ! D56 D(10,9,12,1) -123.7761 -DE/DX = 0.0 ! ! D57 D(10,9,12,13) 0.0617 -DE/DX = 0.0 ! ! D58 D(10,9,12,14) 116.4223 -DE/DX = 0.0 ! ! D59 D(11,9,12,1) 119.8652 -DE/DX = 0.0 ! ! D60 D(11,9,12,13) -116.297 -DE/DX = 0.0 ! ! D61 D(11,9,12,14) 0.0636 -DE/DX = 0.0 ! ! D62 D(7,15,17,1) 0.0138 -DE/DX = 0.0 ! ! D63 D(7,15,17,18) -101.532 -DE/DX = 0.0 ! ! D64 D(7,15,17,20) 106.7325 -DE/DX = 0.0 ! ! D65 D(16,15,17,1) 101.5566 -DE/DX = 0.0 ! ! D66 D(16,15,17,18) 0.0108 -DE/DX = 0.0 ! ! D67 D(16,15,17,20) -151.7247 -DE/DX = 0.0 ! ! D68 D(19,15,17,1) -106.7066 -DE/DX = 0.0 ! ! D69 D(19,15,17,18) 151.7476 -DE/DX = 0.0 ! ! D70 D(19,15,17,20) 0.0121 -DE/DX = 0.0 ! ! D71 D(7,15,19,21) 68.8934 -DE/DX = 0.0 ! ! D72 D(7,15,19,23) -111.6821 -DE/DX = 0.0 ! ! D73 D(16,15,19,21) -25.4562 -DE/DX = 0.0 ! ! D74 D(16,15,19,23) 153.9683 -DE/DX = 0.0 ! ! D75 D(17,15,19,21) -179.1083 -DE/DX = 0.0 ! ! D76 D(17,15,19,23) 0.3162 -DE/DX = 0.0 ! ! D77 D(1,17,20,22) -68.9126 -DE/DX = 0.0 ! ! D78 D(1,17,20,23) 111.6706 -DE/DX = 0.0 ! ! D79 D(15,17,20,22) 179.0803 -DE/DX = 0.0 ! ! D80 D(15,17,20,23) -0.3366 -DE/DX = 0.0 ! ! D81 D(18,17,20,22) 25.4299 -DE/DX = 0.0 ! ! D82 D(18,17,20,23) -153.987 -DE/DX = 0.0 ! ! D83 D(15,19,23,20) -0.527 -DE/DX = 0.0 ! ! D84 D(21,19,23,20) 179.0175 -DE/DX = 0.0 ! ! D85 D(17,20,23,19) 0.5345 -DE/DX = 0.0 ! ! D86 D(22,20,23,19) -179.0039 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-264|Freq|RAM1|ZDO|C10H10O3|HW2413|30-Nov-20 15|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq||T itle Card Required||0,1|C,1.2049873722,1.4000550978,-0.2601847393|H,1. 0725091407,2.4910771733,-0.1743818981|C,0.8008957208,0.7390362472,-1.4 179456166|H,0.3641774205,1.2963924769,-2.2605732604|C,0.7705939611,-0. 6578070913,-1.4046339523|H,0.3098479433,-1.2117103781,-2.236679218|C,1 .1459686101,-1.313544293,-0.2343028586|H,0.9664804103,-2.3959753416,-0 .1277420643|C,2.2070883569,-0.7324006199,0.6361140548|H,2.0872235705,- 1.1023620343,1.6890288308|H,3.1969332648,-1.1259789864,0.270819701|C,2 .2406563612,0.7901639457,0.6211259796|H,2.1387990081,1.1856527213,1.66 66193633|H,3.2463042784,1.1325421963,0.2474844436|C,-0.4951714905,-0.6 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File lengths (MBytes): RWF= 40 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 30 17:22:23 2015.