Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2756. 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 03-Dec-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 gfprint pop=full ---------------------------------------------------------------------- 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=1,24=100,25=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=3,28=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=3,19=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) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 2.294499881431 -2.415466650665 0.255888185724 0.8932223782D+01 -0.9737395526D-02 -0.8104943356D-02 0.2572025686D+01 -0.7265876782D-01 -0.1715478915D-01 0.1011642098D+01 -0.1716155198D+00 0.7369785762D-01 0.4623548222D+00 0.1289776243D+00 0.3965149986D+00 0.2300982791D+00 0.7288614510D+00 0.4978084880D+00 0.1181697462D+00 0.3013317422D+00 0.1174825823D+00 Atom H2 Shell 2 S 6 bf 5 - 5 2.119921241693 -4.518262763377 0.367282135088 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom C3 Shell 3 SP 6 bf 6 - 9 2.306075202865 -1.466397544679 2.643966088208 0.8932223782D+01 -0.9737395526D-02 -0.8104943356D-02 0.2572025686D+01 -0.7265876782D-01 -0.1715478915D-01 0.1011642098D+01 -0.1716155198D+00 0.7369785762D-01 0.4623548222D+00 0.1289776243D+00 0.3965149986D+00 0.2300982791D+00 0.7288614510D+00 0.4978084880D+00 0.1181697462D+00 0.3013317422D+00 0.1174825823D+00 Atom H4 Shell 4 S 6 bf 10 - 10 2.184451854543 -2.646239148341 4.336455047375 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom C5 Shell 5 SP 6 bf 11 - 14 2.532070368023 1.507240664349 2.595520639652 0.8932223782D+01 -0.9737395526D-02 -0.8104943356D-02 0.2572025686D+01 -0.7265876782D-01 -0.1715478915D-01 0.1011642098D+01 -0.1716155198D+00 0.7369785762D-01 0.4623548222D+00 0.1289776243D+00 0.3965149986D+00 0.2300982791D+00 0.7288614510D+00 0.4978084880D+00 0.1181697462D+00 0.3013317422D+00 0.1174825823D+00 Atom H6 Shell 6 S 6 bf 15 - 15 2.594708729206 2.751666689045 4.244402333025 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom C7 Shell 7 SP 6 bf 16 - 19 2.658206645535 2.368175004205 0.177272657930 0.8932223782D+01 -0.9737395526D-02 -0.8104943356D-02 0.2572025686D+01 -0.7265876782D-01 -0.1715478915D-01 0.1011642098D+01 -0.1716155198D+00 0.7369785762D-01 0.4623548222D+00 0.1289776243D+00 0.3965149986D+00 0.2300982791D+00 0.7288614510D+00 0.4978084880D+00 0.1181697462D+00 0.3013317422D+00 0.1174825823D+00 Atom H8 Shell 8 S 6 bf 20 - 20 2.803808944639 4.475818624887 0.212870037593 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom C9 Shell 9 SP 6 bf 21 - 24 4.954959820769 1.206337670781 -1.243030944420 0.8932223782D+01 -0.9737395526D-02 -0.8104943356D-02 0.2572025686D+01 -0.7265876782D-01 -0.1715478915D-01 0.1011642098D+01 -0.1716155198D+00 0.7369785762D-01 0.4623548222D+00 0.1289776243D+00 0.3965149986D+00 0.2300982791D+00 0.7288614510D+00 0.4978084880D+00 0.1181697462D+00 0.3013317422D+00 0.1174825823D+00 Atom H10 Shell 10 S 6 bf 25 - 25 5.060070743569 1.902475942350 -3.237562254803 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 26 - 26 6.719049793302 1.825261359316 -0.253848699668 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom C12 Shell 12 SP 6 bf 27 - 30 4.735926463612 -1.669164151525 -1.191626892171 0.8932223782D+01 -0.9737395526D-02 -0.8104943356D-02 0.2572025686D+01 -0.7265876782D-01 -0.1715478915D-01 0.1011642098D+01 -0.1716155198D+00 0.7369785762D-01 0.4623548222D+00 0.1289776243D+00 0.3965149986D+00 0.2300982791D+00 0.7288614510D+00 0.4978084880D+00 0.1181697462D+00 0.3013317422D+00 0.1174825823D+00 Atom H13 Shell 13 S 6 bf 31 - 31 4.729051032347 -2.443940164644 -3.159727006432 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 32 - 32 6.388925108103 -2.512450115383 -0.176603889367 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom C15 Shell 15 SP 6 bf 33 - 36 -0.527660217749 1.340978353769 -1.457633157126 0.8932223782D+01 -0.9737395526D-02 -0.8104943356D-02 0.2572025686D+01 -0.7265876782D-01 -0.1715478915D-01 0.1011642098D+01 -0.1716155198D+00 0.7369785762D-01 0.4623548222D+00 0.1289776243D+00 0.3965149986D+00 0.2300982791D+00 0.7288614510D+00 0.4978084880D+00 0.1181697462D+00 0.3013317422D+00 0.1174825823D+00 Atom H16 Shell 16 S 6 bf 37 - 37 -0.392931480252 2.066835304260 -3.443838739164 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom C17 Shell 17 SP 6 bf 38 - 41 -0.750131625622 -1.576669222297 -1.404248190070 0.8932223782D+01 -0.9737395526D-02 -0.8104943356D-02 0.2572025686D+01 -0.7265876782D-01 -0.1715478915D-01 0.1011642098D+01 -0.1716155198D+00 0.7369785762D-01 0.4623548222D+00 0.1289776243D+00 0.3965149986D+00 0.2300982791D+00 0.7288614510D+00 0.4978084880D+00 0.1181697462D+00 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 42 - 42 -0.734101453663 -2.385820913880 -3.362535156865 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom C19 Shell 19 SP 6 bf 43 - 46 -2.981823333433 2.247141816868 -0.312801457276 0.8932223782D+01 -0.9737395526D-02 -0.8104943356D-02 0.2572025686D+01 -0.7265876782D-01 -0.1715478915D-01 0.1011642098D+01 -0.1716155198D+00 0.7369785762D-01 0.4623548222D+00 0.1289776243D+00 0.3965149986D+00 0.2300982791D+00 0.7288614510D+00 0.4978084880D+00 0.1181697462D+00 0.3013317422D+00 0.1174825823D+00 Atom C20 Shell 20 SP 6 bf 47 - 50 -3.309379901017 -2.058213049568 -0.232598083813 0.8932223782D+01 -0.9737395526D-02 -0.8104943356D-02 0.2572025686D+01 -0.7265876782D-01 -0.1715478915D-01 0.1011642098D+01 -0.1716155198D+00 0.7369785762D-01 0.4623548222D+00 0.1289776243D+00 0.3965149986D+00 0.2300982791D+00 0.7288614510D+00 0.4978084880D+00 0.1181697462D+00 0.3013317422D+00 0.1174825823D+00 Atom O21 Shell 21 SP 6 bf 51 - 54 -3.846819198981 4.342707084571 0.103831004444 0.2637632524D+02 -0.9737395526D-02 -0.8104943356D-02 0.7595038780D+01 -0.7265876782D-01 -0.1715478915D-01 0.2987318908D+01 -0.1716155198D+00 0.7369785762D-01 0.1365306273D+01 0.1289776243D+00 0.3965149986D+00 0.6794665242D+00 0.7288614510D+00 0.4978084880D+00 0.3489482278D+00 0.3013317422D+00 0.1174825823D+00 Atom O22 Shell 22 SP 6 bf 55 - 58 -4.480095068880 -3.981878022980 0.259532122209 0.2637632524D+02 -0.9737395526D-02 -0.8104943356D-02 0.7595038780D+01 -0.7265876782D-01 -0.1715478915D-01 0.2987318908D+01 -0.1716155198D+00 0.7369785762D-01 0.1365306273D+01 0.1289776243D+00 0.3965149986D+00 0.6794665242D+00 0.7288614510D+00 0.4978084880D+00 0.3489482278D+00 0.3013317422D+00 0.1174825823D+00 Atom O23 Shell 23 SP 6 bf 59 - 62 -4.541762524635 0.211780668201 0.322743512521 0.2637632524D+02 -0.9737395526D-02 -0.8104943356D-02 0.7595038780D+01 -0.7265876782D-01 -0.1715478915D-01 0.2987318908D+01 -0.1716155198D+00 0.7369785762D-01 0.1365306273D+01 0.1289776243D+00 0.3965149986D+00 0.6794665242D+00 0.7288614510D+00 0.4978084880D+00 0.3489482278D+00 0.3013317422D+00 0.1174825823D+00 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= 0.999039 0.012621 -0.032993 0.025944 Ang= 5.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.215124102803E-01 A.U. after 15 cycles NFock= 14 Conv=0.79D-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 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.53960 -1.45885 -1.44322 -1.36752 -1.21191 1 1 C 1S 0.13316 0.36622 -0.03022 0.02283 0.12483 2 1PX -0.00772 0.05297 0.00584 0.01200 -0.09686 3 1PY 0.02987 0.07906 -0.00020 0.00202 -0.00644 4 1PZ 0.00643 0.03967 -0.00094 0.00605 -0.00257 5 2 H 1S 0.03994 0.10373 -0.01299 0.00831 0.05524 6 3 C 1S 0.10541 0.32645 -0.01784 0.02554 0.04120 7 1PX -0.00265 0.01928 0.00146 0.00442 -0.03359 8 1PY 0.01041 0.03399 0.00391 0.00266 -0.04317 9 1PZ -0.03987 -0.10902 0.00729 -0.00629 -0.02954 10 4 H 1S 0.02611 0.08213 -0.00565 0.00715 0.01714 11 5 C 1S 0.10117 0.32357 0.00032 0.02976 -0.11848 12 1PX -0.00366 0.01394 -0.00230 0.00354 -0.03603 13 1PY -0.01343 -0.04147 0.00551 -0.00149 -0.03019 14 1PZ -0.03709 -0.10609 -0.00175 -0.00834 0.03779 15 6 H 1S 0.02470 0.08128 0.00110 0.00855 -0.04073 16 7 C 1S 0.12144 0.35710 0.00970 0.03159 -0.15660 17 1PX -0.00754 0.04271 -0.00873 0.00927 -0.10329 18 1PY -0.02984 -0.08566 0.00373 -0.00355 0.00626 19 1PZ 0.00874 0.04395 -0.00132 0.00613 -0.03184 20 8 H 1S 0.03459 0.10015 0.00603 0.01135 -0.05808 21 9 C 1S 0.08777 0.32923 -0.00492 0.03512 -0.26244 22 1PX -0.02337 -0.06539 -0.00042 -0.00421 0.00655 23 1PY -0.01207 -0.04659 0.00387 -0.00418 0.00994 24 1PZ 0.01489 0.05322 -0.00051 0.00538 -0.02655 25 10 H 1S 0.02604 0.09581 -0.00092 0.01028 -0.08496 26 11 H 1S 0.02700 0.10721 -0.00157 0.01243 -0.10213 27 12 C 1S 0.09048 0.33214 -0.01428 0.03261 -0.14014 28 1PX -0.02289 -0.05905 0.00412 -0.00223 -0.03914 29 1PY 0.01471 0.05654 0.00068 0.00609 -0.06828 30 1PZ 0.01491 0.05180 -0.00253 0.00461 0.00337 31 13 H 1S 0.02718 0.09698 -0.00473 0.00934 -0.04078 32 14 H 1S 0.02783 0.10806 -0.00478 0.01157 -0.05376 33 15 C 1S 0.23398 0.09987 0.06523 -0.05731 0.42295 34 1PX -0.06719 0.06536 -0.03822 0.02237 -0.07510 35 1PY -0.03550 -0.02107 0.04229 0.04543 -0.11082 36 1PZ 0.03628 0.01588 0.01524 -0.00294 -0.01154 37 16 H 1S 0.06914 0.03250 0.02484 -0.01053 0.14459 38 17 C 1S 0.23701 0.09572 -0.07011 -0.06048 0.49641 39 1PX -0.06023 0.07185 0.03847 0.01531 -0.03673 40 1PY 0.04604 0.01603 0.03509 -0.04675 0.08561 41 1PZ 0.03590 0.01478 -0.01752 -0.00197 0.00107 42 18 H 1S 0.06980 0.02990 -0.02640 -0.01176 0.17269 43 19 C 1S 0.38317 -0.10302 0.33986 0.06635 0.09110 44 1PX -0.05439 0.06685 -0.07939 -0.01537 0.17487 45 1PY -0.06355 -0.00228 0.17792 0.29834 -0.01756 46 1PZ 0.02142 -0.02136 0.03616 0.01387 -0.08733 47 20 C 1S 0.38746 -0.12393 -0.32967 0.06110 0.10691 48 1PX -0.04476 0.07193 0.10058 -0.05959 0.20307 49 1PY 0.07032 0.00153 0.16742 -0.29029 -0.00581 50 1PZ 0.01922 -0.02375 -0.04100 0.02451 -0.09510 51 21 O 1S 0.24599 -0.12321 0.54808 0.51165 -0.06819 52 1PX 0.03368 -0.00758 0.06853 0.06280 0.03023 53 1PY -0.10596 0.04443 -0.16593 -0.10433 0.01425 54 1PZ -0.01707 0.00586 -0.03370 -0.02929 -0.01614 55 22 O 1S 0.25145 -0.15581 -0.54309 0.50568 -0.10283 56 1PX 0.05032 -0.02003 -0.09229 0.07658 0.03128 57 1PY 0.10060 -0.05166 -0.14941 0.09053 -0.02368 58 1PZ -0.02135 0.00991 0.03937 -0.03250 -0.01595 59 23 O 1S 0.54463 -0.22538 0.01394 -0.48454 -0.39792 60 1PX 0.14040 -0.03654 0.01229 -0.09973 0.03125 61 1PY -0.01262 0.00698 0.12715 0.00956 -0.00241 62 1PZ -0.06087 0.01804 -0.00358 0.04413 -0.01757 6 7 8 9 10 O O O O O Eigenvalues -- -1.18605 -1.14567 -0.97592 -0.87579 -0.85191 1 1 C 1S -0.44977 0.10816 0.03951 0.01613 0.33094 2 1PX -0.06996 -0.06951 0.07882 -0.14047 -0.06494 3 1PY 0.02480 0.01885 0.00438 0.01494 -0.08649 4 1PZ -0.05890 0.19233 0.03789 0.23705 -0.09571 5 2 H 1S -0.17902 0.03796 0.00757 0.00874 0.18308 6 3 C 1S -0.26100 0.42375 0.06344 0.30101 -0.27347 7 1PX -0.01016 -0.01568 0.01581 -0.03864 -0.02950 8 1PY 0.13850 0.05409 -0.02664 -0.14027 -0.14489 9 1PZ 0.10703 -0.01874 -0.01209 -0.00439 -0.18279 10 4 H 1S -0.09670 0.14713 0.02734 0.16759 -0.15480 11 5 C 1S 0.28473 0.39850 -0.06013 -0.29582 -0.23079 12 1PX 0.00986 -0.02585 -0.02211 0.01640 0.00452 13 1PY 0.12904 -0.06359 -0.03274 -0.14815 0.16086 14 1PZ -0.11394 -0.00731 0.01352 0.01235 -0.18664 15 6 H 1S 0.10462 0.13752 -0.02840 -0.16536 -0.12966 16 7 C 1S 0.45381 0.07007 -0.05221 -0.02327 0.32545 17 1PX 0.01004 -0.07742 -0.07796 0.14028 -0.00366 18 1PY 0.01726 -0.00235 -0.00348 -0.01704 0.08304 19 1PZ 0.06789 0.18465 -0.03782 -0.23421 -0.06183 20 8 H 1S 0.18007 0.02297 -0.02300 -0.01288 0.17775 21 9 C 1S 0.13764 -0.41987 -0.07771 0.40640 -0.11213 22 1PX -0.06047 -0.02587 0.00009 0.02561 -0.14405 23 1PY 0.12490 0.09172 -0.03961 0.18213 0.13570 24 1PZ 0.04735 0.05051 -0.01546 -0.03159 0.04928 25 10 H 1S 0.05055 -0.17038 -0.02842 0.21444 -0.05091 26 11 H 1S 0.05767 -0.14582 -0.04029 0.19589 -0.07952 27 12 C 1S -0.28694 -0.39966 0.07857 -0.40234 -0.14900 28 1PX 0.06335 -0.04527 -0.00581 0.00664 -0.17017 29 1PY 0.08289 -0.09420 -0.03324 0.18743 -0.09356 30 1PZ -0.05196 0.05886 0.01558 0.02476 0.04528 31 13 H 1S -0.10103 -0.16338 0.02833 -0.21333 -0.06425 32 14 H 1S -0.11454 -0.13714 0.03924 -0.19291 -0.10397 33 15 C 1S 0.24500 -0.12145 0.33766 0.00701 -0.01029 34 1PX 0.00914 0.02441 -0.10718 -0.00445 0.17044 35 1PY 0.02828 0.02508 0.14776 0.00309 -0.04049 36 1PZ 0.02045 0.03421 0.01681 -0.01814 -0.01622 37 16 H 1S 0.09079 -0.05895 0.14696 0.01527 0.00709 38 17 C 1S 0.02244 -0.11253 -0.33250 -0.01186 0.11565 39 1PX -0.05433 0.02378 0.12474 -0.00073 0.19174 40 1PY 0.07975 -0.03095 0.13446 0.00441 -0.04282 41 1PZ -0.02994 0.03681 -0.02377 0.02866 -0.02749 42 18 H 1S 0.00470 -0.05483 -0.14491 -0.02255 0.07613 43 19 C 1S 0.06350 -0.03368 0.37227 0.02487 -0.12102 44 1PX 0.09814 -0.03966 0.09960 -0.01370 -0.11633 45 1PY -0.02666 0.01018 -0.12357 -0.01102 0.00305 46 1PZ -0.03986 0.03080 -0.05837 -0.00264 0.06795 47 20 C 1S 0.00787 -0.03154 -0.36959 -0.01972 -0.20679 48 1PX 0.01617 -0.03836 -0.11445 0.01507 -0.00208 49 1PY -0.00913 -0.00224 -0.10318 -0.01131 -0.06371 50 1PZ -0.01740 0.03000 0.06056 0.00405 0.01614 51 21 O 1S -0.08245 0.02090 -0.30369 -0.01833 0.04990 52 1PX 0.01785 -0.00739 0.05532 -0.00267 -0.05549 53 1PY 0.00865 -0.00155 -0.09935 -0.01378 0.01686 54 1PZ -0.00668 0.00736 -0.03085 -0.00306 0.03217 55 22 O 1S 0.02134 0.01825 0.30281 0.01644 0.12799 56 1PX 0.00310 -0.00670 -0.06954 0.00184 -0.03612 57 1PY -0.00048 0.00279 -0.08916 -0.01278 -0.09039 58 1PZ -0.00435 0.00705 0.03409 0.00396 0.02167 59 23 O 1S -0.11332 0.08083 -0.00229 -0.00342 0.16924 60 1PX 0.01337 -0.01246 0.02120 0.00531 -0.10922 61 1PY 0.00006 0.00091 0.26329 0.03589 0.12746 62 1PZ -0.00743 0.01141 -0.00561 -0.00086 0.05896 11 12 13 14 15 O O O O O Eigenvalues -- -0.84116 -0.78370 -0.67108 -0.67029 -0.65984 1 1 C 1S -0.06323 0.15308 -0.16308 0.18674 0.01350 2 1PX -0.06559 0.05521 0.06028 -0.08632 0.00430 3 1PY 0.00432 -0.10724 -0.10101 -0.20743 -0.25317 4 1PZ -0.05055 0.04622 0.07053 -0.10123 0.05792 5 2 H 1S -0.02296 0.12477 -0.00512 0.22536 0.17528 6 3 C 1S -0.02090 -0.09613 0.19208 -0.14218 0.02039 7 1PX -0.00820 0.00872 0.01329 -0.01797 -0.00804 8 1PY 0.07231 -0.12987 -0.16534 -0.00555 -0.21332 9 1PZ 0.04345 -0.09611 0.23746 0.00632 0.14828 10 4 H 1S -0.01071 -0.04780 0.27757 -0.06503 0.16478 11 5 C 1S 0.14217 -0.11461 -0.12146 0.21179 0.00851 12 1PX 0.02150 0.02275 -0.00044 0.02335 0.02481 13 1PY 0.00584 0.11546 0.02525 0.16933 0.21275 14 1PZ 0.05214 -0.10464 0.01958 0.24580 0.13578 15 6 H 1S 0.08607 -0.06084 -0.04119 0.29500 0.15486 16 7 C 1S -0.08814 0.16545 0.16897 -0.19660 0.02528 17 1PX 0.07832 0.04912 -0.02685 0.05090 0.04246 18 1PY -0.02090 0.10434 0.20841 0.06952 0.26376 19 1PZ 0.08787 0.02459 -0.09336 0.07372 0.04368 20 8 H 1S -0.04715 0.13142 0.21535 -0.03950 0.18885 21 9 C 1S 0.07029 -0.03839 -0.10656 0.13376 0.00624 22 1PX 0.05401 -0.03315 -0.04735 0.17153 0.14208 23 1PY -0.01179 0.07278 0.04036 0.10004 0.12077 24 1PZ 0.00204 0.05619 -0.02574 -0.09334 -0.03488 25 10 H 1S 0.02545 -0.03711 -0.02099 0.14968 0.05744 26 11 H 1S 0.05352 -0.00452 -0.07251 0.15036 0.10034 27 12 C 1S -0.00648 -0.01793 0.10824 -0.12238 0.01452 28 1PX 0.03144 -0.03612 0.13021 -0.06028 0.12770 29 1PY 0.03882 -0.07427 -0.13083 -0.01334 -0.14512 30 1PZ -0.02727 0.06099 -0.06968 -0.03406 -0.03233 31 13 H 1S 0.00516 -0.02826 0.12785 -0.02762 0.06349 32 14 H 1S -0.00462 0.01061 0.13324 -0.09251 0.10705 33 15 C 1S -0.29483 -0.19478 0.05033 -0.02085 -0.02960 34 1PX -0.04908 -0.14175 0.08775 -0.08593 -0.13132 35 1PY -0.12754 0.17347 0.11504 0.07986 -0.01505 36 1PZ 0.04656 0.16916 -0.19067 -0.10633 0.02531 37 16 H 1S -0.17377 -0.14910 0.17623 0.07247 -0.04287 38 17 C 1S 0.26548 -0.19415 -0.00304 0.05134 -0.01461 39 1PX -0.05238 -0.16551 -0.09803 0.13028 -0.10534 40 1PY -0.13163 -0.14381 -0.10050 -0.11722 0.02799 41 1PZ -0.02876 0.17883 -0.17563 -0.12117 0.02157 42 18 H 1S 0.15146 -0.15069 0.13253 0.13417 -0.03124 43 19 C 1S 0.18585 0.31074 -0.04358 0.08883 -0.05061 44 1PX -0.27721 0.06135 -0.14617 0.05037 0.07810 45 1PY -0.13793 0.00246 0.08290 0.23273 -0.20999 46 1PZ 0.12547 0.00893 -0.09124 -0.12562 -0.06177 47 20 C 1S -0.11142 0.30964 0.05641 -0.04973 -0.06922 48 1PX 0.27838 0.06429 -0.02942 -0.16244 0.09205 49 1PY -0.17280 -0.01486 -0.22458 -0.02416 0.23246 50 1PZ -0.13706 0.00897 -0.16856 -0.00842 -0.05802 51 21 O 1S -0.16261 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1S 0.03369 -0.06282 -0.00452 -0.00650 -0.00155 28 1PX 0.06594 -0.05754 0.25686 0.03473 0.32061 29 1PY -0.03354 0.01380 -0.01131 -0.07585 0.06039 30 1PZ -0.19269 0.04196 0.32691 0.18633 -0.14775 31 13 H 1S 0.14844 -0.06251 -0.22385 -0.11090 0.08592 32 14 H 1S -0.00136 -0.05143 0.26330 0.10981 0.11676 33 15 C 1S 0.06219 0.16768 0.05020 0.03119 0.03538 34 1PX 0.11546 -0.00299 -0.09217 0.07928 0.08338 35 1PY 0.00824 0.04671 0.03351 -0.19684 -0.15439 36 1PZ 0.12226 -0.10962 -0.01980 -0.17417 0.11097 37 16 H 1S -0.03358 0.16358 0.03436 0.08872 -0.09605 38 17 C 1S 0.04403 -0.17345 0.04506 0.03157 0.03991 39 1PX 0.10138 0.00223 -0.09938 0.11908 0.12466 40 1PY -0.01030 0.05038 -0.02219 0.17204 0.14491 41 1PZ 0.13862 0.10550 -0.02198 -0.19410 0.11919 42 18 H 1S -0.05560 -0.16531 0.03582 0.09977 -0.10192 43 19 C 1S -0.01720 -0.08900 -0.04087 0.01722 -0.01038 44 1PX 0.12998 -0.06478 0.16612 -0.23042 -0.13922 45 1PY 0.06094 -0.29943 0.08572 -0.04190 0.01900 46 1PZ 0.31090 -0.04672 0.03226 0.18789 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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=-8.199375790594D+02 KE=-4.677962798425D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.539600 -1.339202 2 O -1.458848 -1.344847 3 O -1.443225 -1.213167 4 O -1.367519 -1.137847 5 O -1.211911 -1.105424 6 O -1.186052 -1.102663 7 O -1.145668 -1.072200 8 O -0.975918 -0.883363 9 O -0.875794 -0.830394 10 O -0.851914 -0.804512 11 O -0.841164 -0.760412 12 O -0.783704 -0.732039 13 O -0.671076 -0.644777 14 O -0.670288 -0.646248 15 O -0.659837 -0.619456 16 O -0.643261 -0.593454 17 O -0.627999 -0.586299 18 O -0.597557 -0.576875 19 O -0.577427 -0.527549 20 O -0.560206 -0.512675 21 O -0.554636 -0.516753 22 O -0.538295 -0.506578 23 O -0.521397 -0.505867 24 O -0.516796 -0.507342 25 O -0.515021 -0.485422 26 O -0.483849 -0.461120 27 O -0.471231 -0.496179 28 O -0.465086 -0.449367 29 O -0.453304 -0.418169 30 O -0.429688 -0.402264 31 O -0.423464 -0.397916 32 O -0.420279 -0.421222 33 O -0.398811 -0.419505 34 O -0.340235 -0.368706 35 V -0.033589 -0.306243 36 V 0.012072 -0.286334 37 V 0.015852 -0.261296 38 V 0.059089 -0.240479 39 V 0.060817 -0.266378 40 V 0.069352 -0.236681 41 V 0.102297 -0.229570 42 V 0.106088 -0.205835 43 V 0.111337 -0.240636 44 V 0.113013 -0.238794 45 V 0.114599 -0.235318 46 V 0.121257 -0.276937 47 V 0.127061 -0.248268 48 V 0.132920 -0.271407 49 V 0.138125 -0.252849 50 V 0.138222 -0.264422 51 V 0.143422 -0.258230 52 V 0.149514 -0.253025 53 V 0.153092 -0.259072 54 V 0.153405 -0.239688 55 V 0.157877 -0.246970 56 V 0.160550 -0.247242 57 V 0.168315 -0.207492 58 V 0.174994 -0.202114 59 V 0.189839 -0.185634 60 V 0.196776 -0.099346 61 V 0.227405 -0.075616 62 V 0.231739 -0.083645 Total kinetic energy from orbitals=-4.677962798425D+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 -0.019720244 0.064328262 0.102996530 2 1 -0.001643084 0.003898915 0.012781002 3 6 -0.014820940 -0.200500795 -0.090124180 4 1 -0.002701918 -0.010312360 -0.002376151 5 6 -0.013531957 0.198589629 -0.086449423 6 1 -0.003077367 0.010582963 -0.002780983 7 6 -0.008366101 -0.034653812 0.097404862 8 1 -0.010482363 0.000223403 0.018257064 9 6 -0.027877386 0.006906438 0.004868557 10 1 -0.003171044 -0.000710629 -0.002091212 11 1 -0.001429621 -0.001509425 -0.000630216 12 6 -0.028226141 -0.008689885 0.006815483 13 1 -0.002911873 0.000620069 -0.001901397 14 1 -0.001870665 0.001580348 -0.000894041 15 6 0.028616330 0.015069462 -0.003819031 16 1 0.008995936 -0.002652890 -0.011987778 17 6 0.048387983 -0.046094664 -0.015118497 18 1 0.010269675 0.003176858 -0.012732622 19 6 0.022643065 -0.003188322 -0.005342812 20 6 0.022174364 0.002643488 -0.009049149 21 8 -0.001537028 -0.001050315 -0.000021818 22 8 -0.000777735 0.000639370 0.000839943 23 8 0.001058116 0.001103893 0.001355870 ------------------------------------------------------------------- Cartesian Forces: Max 0.200500795 RMS 0.043674696 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.147223188 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=8.443640779D-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 458.2092564165 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) = 0.520219458809E-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 -0.023533118 0.060380761 0.082500046 2 1 -0.001119143 0.002967022 0.010327172 3 6 -0.009984239 -0.170553250 -0.070442253 4 1 -0.002862801 -0.007290904 -0.001528410 5 6 -0.016591888 0.169672837 -0.063293355 6 1 -0.003662089 0.007438576 -0.001658350 7 6 -0.004860351 -0.033422055 0.073076369 8 1 -0.010601242 0.000312603 0.016405015 9 6 -0.024822793 0.006762769 0.004842372 10 1 -0.002703775 -0.000503739 -0.001585834 11 1 -0.000759643 -0.001497711 -0.000239490 12 6 -0.024155728 -0.008227971 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 -0.038215559 -0.015044899 18 1 0.009561063 0.003684166 -0.010897343 19 6 0.019384934 -0.003830437 -0.005960268 20 6 0.018674125 0.003322948 -0.008927358 21 8 -0.001511406 -0.000773389 0.000242762 22 8 -0.000696839 0.000555492 0.000766649 23 8 0.000813885 0.001153300 0.000625573 ------------------------------------------------------------------- Cartesian Forces: Max 0.170553250 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 0.17729 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=7.692294094D-02 Lambda=-1.14800402D-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)= 0.02925976 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 0.01820 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=-1.084868D-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 1.137259 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 4.602755 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 3.834734 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 4.232406 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 457.9984260558 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) = -0.500255762194E-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 -0.026727405 0.055025996 0.064441139 2 1 -0.000383759 0.002239819 0.007924341 3 6 -0.005623546 -0.136773936 -0.053227723 4 1 -0.003104419 -0.004740665 -0.000812656 5 6 -0.017875600 0.136129181 -0.043541116 6 1 -0.004006862 0.004664628 -0.000749755 7 6 -0.004411646 -0.029525663 0.051959739 8 1 -0.010116485 0.000039775 0.014464259 9 6 -0.021238259 0.007101754 0.005351481 10 1 -0.002260421 -0.000334001 -0.001129963 11 1 -0.000197475 -0.001428120 0.000153121 12 6 -0.019725966 -0.008089313 0.005761141 13 1 -0.001951854 -0.000526615 -0.000818227 14 1 -0.000997661 0.001852071 -0.000084171 15 6 0.024569591 0.004499642 -0.003276807 16 1 0.009595766 -0.004640227 -0.008978655 17 6 0.045781499 -0.029953048 -0.014493568 18 1 0.008631866 0.003995939 -0.009108464 19 6 0.016303884 -0.004054870 -0.006325365 20 6 0.015153244 0.003438793 -0.008592840 21 8 -0.001541549 -0.000678135 0.000531916 22 8 -0.000591108 0.000545280 0.000688586 23 8 0.000718165 0.001211713 -0.000136415 ------------------------------------------------------------------- Cartesian Forces: Max 0.136773936 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=6.737272979D-02 Lambda=-8.60127210D-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=-5.902178D-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 0.824983 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 3.859102 3.803013 5.103825 5.262069 22 O 5.401858 5.187963 6.022368 5.713595 6.195459 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 2.384561 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 -0.766433 -0.798717 18 1 0 -0.341931 -1.270601 -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 -2.408566 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 458.0533898763 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) = -0.107419959541E-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 -0.028020969 0.047462184 0.047415826 2 1 0.000456523 0.001677853 0.005612322 3 6 -0.001305658 -0.111138313 -0.037600383 4 1 -0.003289920 -0.003069856 -0.000078985 5 6 -0.017821603 0.109808762 -0.026252623 6 1 -0.004126109 0.002773274 0.000141177 7 6 -0.003174604 -0.023254349 0.032414420 8 1 -0.008880148 -0.000084088 0.012313534 9 6 -0.017887029 0.006915839 0.005711115 10 1 -0.001812706 -0.000150506 -0.000735974 11 1 0.000149789 -0.001335770 0.000531924 12 6 -0.015255308 -0.008004083 0.004898402 13 1 -0.001534120 -0.000926734 -0.000409904 14 1 -0.000611681 0.001789951 0.000360590 15 6 0.020307628 0.001257003 -0.002173069 16 1 0.009444125 -0.005333828 -0.007896254 17 6 0.042368212 -0.022345315 -0.013223791 18 1 0.007345766 0.003995836 -0.007290338 19 6 0.013299029 -0.003974141 -0.006580467 20 6 0.011612546 0.002896867 -0.007830444 21 8 -0.001577648 -0.000617557 0.000898292 22 8 -0.000464740 0.000539876 0.000617250 23 8 0.000778625 0.001117094 -0.000842621 ------------------------------------------------------------------- Cartesian Forces: Max 0.111138313 RMS 0.023591479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.075641648 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=5.302376726D-02 Lambda=-6.76021019D-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=-4.656054D-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 -2.366167 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 0.861045 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 0.206828 -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 4.281989 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 3.698981 4.308497 3.393498 20 C 2.970936 3.069394 3.268973 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 2.845200 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 3.695751 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 5.272010 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 1.323974 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 -0.636912 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 457.9600973758 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) = -0.153366976105E-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 -0.017999862 0.041412056 0.024745573 2 1 -0.001164668 0.001250850 0.005461413 3 6 -0.004264984 -0.065718065 -0.020157172 4 1 -0.003475004 -0.001164744 0.000482216 5 6 -0.011289655 0.064119187 -0.016552044 6 1 -0.003863979 0.001006825 0.000506829 7 6 -0.004616432 -0.020017837 0.019032987 8 1 -0.007826148 0.000754672 0.010259436 9 6 -0.013892688 0.006595264 0.005979020 10 1 -0.001385728 0.000379142 -0.000334656 11 1 0.000105239 -0.001421025 0.000733399 12 6 -0.011973633 -0.008927742 0.005935833 13 1 -0.001323007 -0.000762151 -0.000208862 14 1 -0.000162294 0.001470295 0.000617588 15 6 0.016489047 0.000934079 0.000862323 16 1 0.009803696 -0.005305104 -0.007694350 17 6 0.028908118 -0.019844408 -0.006840588 18 1 0.008770394 0.004975425 -0.007363197 19 6 0.009993359 -0.004634407 -0.008413858 20 6 0.009887020 0.004369512 -0.008672097 21 8 -0.001096481 -0.000045882 0.001484990 22 8 -0.000452498 0.000144495 0.001089494 23 8 0.000830189 0.000429564 -0.000954276 ------------------------------------------------------------------- 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 0.045379231 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=2.342179069D-02 Lambda=-5.10483103D-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 -0.186991 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 2.311174 -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 -2.349875 -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 3.947830 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 2.508255 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 4.088899 3.035828 3.851684 3.343120 3.606647 18 H 5.067956 3.740825 4.557823 3.647821 3.693126 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 4.078525 4.512683 5.057241 5.373909 11 12 13 14 15 11 H 0.000000 12 C 2.171205 0.000000 13 H 2.915140 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 -0.176307 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 -0.159449 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 459.6575786595 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) = -0.272456004114E-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 -0.012080942 0.028208285 0.011850019 2 1 -0.001338816 0.001552565 0.004598492 3 6 -0.004209724 -0.062659052 -0.009551323 4 1 -0.002930710 -0.001053489 0.000822594 5 6 -0.006499742 0.060551247 -0.009017080 6 1 -0.003351144 0.001230436 0.000851357 7 6 -0.007093987 -0.011885835 0.009443587 8 1 -0.006099271 0.001099529 0.007947892 9 6 -0.009728586 0.005883346 0.005431434 10 1 -0.000847924 0.000675637 -0.000004987 11 1 0.000112914 -0.001316714 0.000818646 12 6 -0.009588852 -0.007850070 0.005432840 13 1 -0.000985737 -0.000362126 -0.000101413 14 1 0.000188867 0.000957532 0.000788745 15 6 0.012819762 -0.006381730 0.002046477 16 1 0.008391651 -0.004569522 -0.006380068 17 6 0.021221926 -0.010024216 -0.005060519 18 1 0.007927752 0.005226930 -0.005919651 19 6 0.007514843 -0.003064303 -0.007775726 20 6 0.007510088 0.003592015 -0.007523911 21 8 -0.001087222 -0.000294406 0.001546449 22 8 -0.000725043 0.000387798 0.001147743 23 8 0.000879896 0.000096144 -0.001391597 ------------------------------------------------------------------- Cartesian Forces: Max 0.062659052 RMS 0.012620678 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.041199521 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=2.025447178D-02 Lambda=-3.91316707D-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 -0.686498 -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 3.486590 3.015762 3.176225 4.120513 4.294710 20 C 4.321295 3.970428 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 3.992052 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 1.157218 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 460.7099633694 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) = -0.351703502985E-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 0.019945973 0.004999539 2 1 -0.001310208 0.001693427 0.003969148 3 6 -0.004174846 -0.027031552 -0.003131552 4 1 -0.002806643 0.000041421 0.000756799 5 6 -0.002768001 0.025810818 -0.005046785 6 1 -0.003303304 0.000320731 0.000794902 7 6 -0.004141147 -0.009950633 0.003880256 8 1 -0.004265380 0.000886463 0.005902099 9 6 -0.007461730 0.004813491 0.003692405 10 1 -0.000592990 0.000898552 0.000145124 11 1 0.000049420 -0.001343475 0.000920889 12 6 -0.008856036 -0.006107812 0.004302463 13 1 -0.000837826 -0.000239030 -0.000051959 14 1 0.000230979 0.000814383 0.000937343 15 6 0.007412196 -0.001165508 0.003971432 16 1 0.007125332 -0.003688066 -0.005008002 17 6 0.013468797 -0.012765229 -0.002796393 18 1 0.007715344 0.005237726 -0.005937294 19 6 0.005657727 -0.001863996 -0.006654777 20 6 0.006571599 0.003521100 -0.006711599 21 8 -0.001030185 -0.000500908 0.001607214 22 8 -0.000907989 0.000489069 0.001338910 23 8 0.001017311 0.000183054 -0.001880164 ------------------------------------------------------------------- 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 0.025935782 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=6.846425810D-03 Lambda=-2.69546124D-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 3.338936 3.587717 21 O 4.865374 5.610024 4.358031 4.822463 3.554702 22 O 3.518426 3.244686 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 3.170703 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 0.8103080 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 464.7818695692 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) = -0.474555768074E-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 -0.000958228 0.002114525 -0.005578035 2 1 0.000420613 -0.000508417 0.000379290 3 6 -0.002835324 -0.030216505 0.004254685 4 1 -0.000863027 -0.000895524 0.000774235 5 6 -0.000079503 0.031210690 0.001635926 6 1 -0.001253102 0.001133887 0.000878285 7 6 -0.000107668 -0.002073733 -0.007867024 8 1 -0.002039144 0.000024421 0.001967652 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 -0.002338751 -0.000718958 0.002721321 13 1 0.000399329 -0.000482894 0.000324266 14 1 0.000077263 0.000809270 0.000811702 15 6 -0.002759491 -0.006941767 0.005647817 16 1 0.003698941 -0.002629567 -0.002113481 17 6 0.001938403 0.003426955 0.004240868 18 1 0.003889806 0.002584135 -0.003010981 19 6 0.002067012 -0.002077923 -0.005322486 20 6 0.002097407 0.002442677 -0.005240747 21 8 -0.001148292 -0.000384003 0.001936715 22 8 -0.000758469 0.000322090 0.001436361 23 8 0.000959503 -0.000247030 -0.001795218 ------------------------------------------------------------------- Cartesian Forces: Max 0.031210690 RMS 0.005814457 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025999354 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=9.241438366D-04 Lambda=-1.02474993D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05239495 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=-6.022531D-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 4.483547 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 2.964635 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 4.345588 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 4.619796 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 467.8346720584 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) = -0.497703147223E-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 0.002206172 0.003823705 0.005149854 2 1 0.000961936 -0.000079274 -0.000792042 3 6 -0.001871740 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 0.003095988 -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 0.000512775 -0.001235264 13 1 0.000088263 -0.000150296 -0.000010507 14 1 0.000081588 0.000181566 0.000254879 15 6 -0.002334000 0.012478838 -0.003770925 16 1 0.001063573 -0.000209159 -0.000777261 17 6 -0.001093704 -0.009775522 0.000922761 18 1 -0.000425414 -0.000844539 0.001856421 19 6 0.003166967 -0.002347643 0.000202803 20 6 0.002270791 0.000129422 0.000259064 21 8 -0.000939744 -0.001116055 0.000797510 22 8 -0.000676258 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=6.708898773D-04 Lambda=-7.31974877D-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 0.07546 -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=-5.286527D-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 -1.116061 0.256234 12 6 0 2.211482 0.787100 0.633012 13 1 0 2.116523 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 4.526867 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 2.122635 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 3.327917 3.395656 3.149036 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 5.509010 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 -0.718000 -0.492269 13 1 0 2.374608 -1.040484 -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 471.9663620043 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) = -0.484165821157E-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 0.003976634 2 1 0.000276145 -0.000851028 0.000202570 3 6 0.001745808 -0.033237908 -0.006994341 4 1 0.000528763 -0.001355026 0.000149388 5 6 0.000007966 0.034073582 -0.004657152 6 1 0.001144506 0.001413061 -0.000187256 7 6 -0.005025291 0.001687290 0.006212429 8 1 0.000605835 -0.000742588 -0.001557180 9 6 0.003985254 -0.001304365 0.001380450 10 1 0.000619023 -0.000614645 0.000107437 11 1 0.000296461 0.000540467 -0.000597724 12 6 0.003119937 0.002320668 -0.000384652 13 1 -0.000030772 0.001119902 -0.000272618 14 1 0.000353315 -0.000957173 -0.000695469 15 6 0.003443367 -0.010303540 -0.005312992 16 1 -0.003013937 0.001796493 0.003872108 17 6 0.002519142 0.012110995 -0.004409558 18 1 -0.004078910 -0.001653436 0.003778088 19 6 -0.001015762 -0.001127300 0.002996541 20 6 -0.002112193 0.001056699 0.004452382 21 8 0.001268414 -0.000968517 -0.002485459 22 8 0.000666681 0.000689582 -0.001786787 23 8 -0.004696174 -0.000099827 0.002213159 ------------------------------------------------------------------- Cartesian Forces: Max 0.034073582 RMS 0.006527697 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030552016 RMS 0.002980327 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=8.390499833D-04 Lambda=-6.44447337D-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 0.629814 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 3.922723 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 4.509046 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 4.686258 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 468.5520730005 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) = -0.505632160708E-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 -0.001240473 0.000958453 0.000911904 2 1 -0.000623664 0.000190814 0.000601875 3 6 0.000182970 0.004524028 0.001110439 4 1 0.000169416 0.000172010 -0.000137000 5 6 0.000158129 -0.004068190 0.000209775 6 1 0.000217260 -0.000284018 -0.000146876 7 6 -0.000785491 -0.000672103 0.001370685 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 -0.000387362 12 6 -0.001867992 0.000060666 0.000121646 13 1 -0.000589167 0.000249204 -0.000252065 14 1 -0.000070956 -0.000327783 -0.000269857 15 6 0.002490470 0.001000484 -0.000526249 16 1 -0.001353141 0.001339737 0.001743799 17 6 0.001244148 -0.004755427 -0.003908032 18 1 0.000908562 -0.000162090 -0.001295430 19 6 -0.000302636 0.000316557 0.001186708 20 6 0.001657282 0.001213564 0.000973484 21 8 0.001591271 -0.000191311 -0.001927226 22 8 0.001033611 -0.000267539 -0.001042679 23 8 -0.002532849 0.000801008 0.002395816 ------------------------------------------------------------------- Cartesian Forces: Max 0.004755427 RMS 0.001398018 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004354251 RMS 0.000754638 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=1.191546243D-05 Lambda=-2.68605065D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03908602 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 0.04517 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 0.46288 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 -0.15719 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=-1.860498D-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 -2.093880 -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 2.873816 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 -2.185213 -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 468.6611505449 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) = -0.508841623606E-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 -0.002673070 -0.001639466 0.004590832 2 1 0.000785531 0.000382813 -0.000741024 3 6 -0.001922673 -0.011275261 -0.002767880 4 1 0.000039223 -0.000406432 -0.000030673 5 6 0.000424161 0.010874173 -0.004395128 6 1 -0.000386540 0.000474288 0.000196757 7 6 -0.000515678 -0.000347557 0.000319209 8 1 0.000760721 -0.000493007 0.000243567 9 6 0.002453304 0.001090130 0.000148976 10 1 0.000311690 -0.000106690 0.000143782 11 1 0.000343022 0.000041466 0.000296554 12 6 0.001770489 0.000042363 0.000340965 13 1 0.000154219 -0.000127266 0.000196930 14 1 0.000112725 0.000374342 0.000335343 15 6 -0.001067890 -0.008345114 0.000227890 16 1 -0.001659816 -0.000579347 0.000728754 17 6 0.002189639 0.009810194 -0.000086946 18 1 -0.000142900 0.000214844 0.000572638 19 6 -0.000352550 0.000963756 0.000818574 20 6 -0.000443253 -0.000896515 -0.000091919 21 8 -0.000667877 -0.000724272 0.000327045 22 8 -0.000503772 0.000769321 0.000015164 23 8 0.000991297 -0.000096763 -0.001389409 ------------------------------------------------------------------- Cartesian Forces: Max 0.011275261 RMS 0.002705437 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009740196 RMS 0.001221214 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=1.336495899D-04 Lambda=-1.34076833D-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 0.46288 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=-6.472562D-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 3.458931 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 -0.082532 12 6 0 2.399003 -0.776023 -0.510312 13 1 0 2.347724 -1.161446 -1.563345 14 1 0 3.370960 -1.149812 -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 468.6443099866 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) = -0.514945338902E-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 -0.001233866 -0.000190654 0.001094205 2 1 0.000215221 0.000042157 -0.000225350 3 6 -0.000384755 -0.004038785 -0.000605619 4 1 0.000214108 -0.000146933 -0.000028663 5 6 -0.000344769 0.004171817 -0.000684994 6 1 0.000237167 0.000132864 -0.000059656 7 6 -0.000617172 0.000678633 0.001079188 8 1 0.000091418 -0.000058032 -0.000052242 9 6 0.000171567 -0.000500678 0.000062266 10 1 -0.000175856 -0.000088201 -0.000033004 11 1 0.000050498 0.000045802 -0.000037343 12 6 0.000252620 0.000266880 0.000063664 13 1 -0.000059880 0.000124120 -0.000039616 14 1 0.000048770 -0.000065823 -0.000044028 15 6 0.000776382 0.000223211 -0.000926158 16 1 -0.000190236 0.000202370 0.000204115 17 6 0.000827155 -0.000722707 -0.000856135 18 1 -0.000490470 -0.000197344 0.000354894 19 6 0.000015000 0.000069889 0.000668544 20 6 0.000600952 0.000099401 0.000131258 21 8 -0.000139936 -0.000324571 0.000003172 22 8 -0.000107232 0.000267209 -0.000017106 23 8 0.000243317 0.000009374 -0.000051392 ------------------------------------------------------------------- Cartesian Forces: Max 0.004171817 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=4.700867246D-05 Lambda=-8.52769857D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00884016 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=-1.945889D-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 3.897594 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 2.225476 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 2.249432 2.279461 0.000000 21 O 2.930076 3.537167 4.531344 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 1.155238 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 468.5754829113 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) = -0.514864133182E-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 0.000089095 -0.000555724 -0.000821534 2 1 0.000037688 0.000058034 0.000055269 3 6 -0.000075453 0.000200319 0.000553498 4 1 0.000136107 -0.000035996 -0.000008384 5 6 -0.000120416 0.000058060 0.000421099 6 1 0.000216792 0.000047727 -0.000044343 7 6 -0.000585614 0.000189027 -0.000282946 8 1 -0.000078431 -0.000022267 -0.000176536 9 6 0.000372523 0.000241978 0.000148094 10 1 0.000096234 0.000057156 0.000030204 11 1 -0.000005894 0.000018478 0.000003272 12 6 -0.000166592 -0.000028431 0.000134824 13 1 0.000111655 0.000065239 -0.000022592 14 1 -0.000035757 -0.000087962 -0.000101293 15 6 0.000200251 -0.002337563 0.000317815 16 1 -0.000190988 0.000038706 0.000193358 17 6 0.000265453 0.002313337 0.000162642 18 1 0.000047417 0.000007868 0.000006258 19 6 -0.000093448 -0.000023762 -0.000610474 20 6 -0.000279788 -0.000220727 -0.000152444 21 8 0.000069321 0.000148532 0.000016022 22 8 0.000011806 -0.000107413 0.000052179 23 8 -0.000021962 -0.000024616 0.000126010 ------------------------------------------------------------------- Cartesian Forces: Max 0.002337563 RMS 0.000452899 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001675908 RMS 0.000186671 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=7.157073298D-07 Lambda=-4.84136867D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00912917 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=-2.399886D-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 -2.253155 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 0.630732 10 1 0 2.094652 -1.112274 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 -0.125210 -1.248434 1.802856 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 3.895932 19 C 3.774694 4.470060 3.408190 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 3.483837 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 4.663420 4.822569 5.582868 5.302609 5.707789 23 O 3.431936 3.699682 4.090841 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 3.093307 3.253604 4.192264 0.000000 16 H 3.664544 3.335939 3.319889 4.408335 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 4.052643 4.845986 2.332402 21 O 5.436551 5.307975 5.694154 6.298610 2.502831 22 O 6.284622 4.626599 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 0.143138 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 0.236889 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 -0.103948 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 0.140758 -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 2.211520 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 468.7201626191 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) = -0.514683055274E-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 -0.000159919 0.000506877 2 1 0.000066873 0.000035855 -0.000173160 3 6 -0.000089770 -0.001854541 -0.000000069 4 1 0.000054332 -0.000031476 0.000025638 5 6 0.000199699 0.001665995 -0.000380847 6 1 0.000035163 0.000039511 0.000019089 7 6 -0.000538114 0.000038034 0.000656682 8 1 0.000141140 0.000039666 0.000103219 9 6 -0.000247797 -0.000226480 -0.000094416 10 1 -0.000067170 -0.000119077 -0.000057348 11 1 0.000017955 0.000065051 -0.000042955 12 6 0.000140378 0.000301445 0.000014867 13 1 -0.000111571 -0.000020219 0.000010210 14 1 -0.000005447 0.000041475 -0.000021964 15 6 0.000231921 0.003868456 -0.001345999 16 1 -0.000370751 -0.000021538 0.000160692 17 6 0.000696395 -0.003133188 -0.000358788 18 1 0.000103857 -0.000135857 0.000125958 19 6 0.000249811 -0.000353102 0.000504129 20 6 0.000012386 0.000087491 0.000456497 21 8 0.000083187 -0.000237841 -0.000207499 22 8 -0.000064181 0.000225570 0.000004161 23 8 0.000009014 -0.000115311 0.000095027 ------------------------------------------------------------------- Cartesian Forces: Max 0.003868456 RMS 0.000726068 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002694004 RMS 0.000297977 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=5.598426400D-06 Lambda=-5.03587673D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07626652 RMS(Int)= 0.00321146 Iteration 2 RMS(Cart)= 0.00405327 RMS(Int)= 0.00086127 Iteration 3 RMS(Cart)= 0.00001427 RMS(Int)= 0.00086120 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00086120 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 0.00856 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 0.00849 -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 -0.02427 -0.02240 -1.17466 D7 2.96695 -0.00002 0.00000 0.00330 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 -0.02244 -0.58320 D11 -2.72122 0.00007 0.00000 -0.03415 -0.03381 -2.75503 D12 1.54641 0.00002 0.00000 -0.03327 -0.03303 1.51338 D13 1.19548 -0.00014 0.00000 -0.02555 -0.02652 1.16896 D14 -0.96498 -0.00003 0.00000 -0.03756 -0.03789 -1.00287 D15 -2.98054 -0.00008 0.00000 -0.03668 -0.03711 -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 -2.90697 D21 -0.92490 -0.00030 0.00000 0.10091 0.10134 -0.82356 D22 -1.08972 -0.00023 0.00000 0.10828 0.10879 -0.98093 D23 1.13926 -0.00026 0.00000 0.12600 0.12636 1.26563 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 -0.03435 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 -0.82190 D39 1.21385 0.00003 0.00000 -0.01908 -0.01918 1.19467 D40 -2.96126 0.00006 0.00000 -0.01380 -0.01333 -2.97459 D41 0.96661 0.00013 0.00000 -0.02480 -0.02346 0.94315 D42 2.98293 0.00013 0.00000 -0.02454 -0.02321 2.95972 D43 -1.19218 0.00016 0.00000 -0.01926 -0.01735 -1.20953 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 0.03384 0.03410 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 0.04200 0.04247 -2.12390 D57 -0.00501 -0.00001 0.00000 0.04947 0.04946 0.04446 D58 2.02532 0.00009 0.00000 0.05613 0.05622 2.08155 D59 2.08632 0.00005 0.00000 0.04292 0.04337 2.12969 D60 -2.03550 -0.00007 0.00000 0.05038 0.05036 -1.98514 D61 -0.00517 0.00003 0.00000 0.05705 0.05712 0.05195 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 -0.10502 -0.10430 1.74049 D65 1.75629 0.00019 0.00000 -0.10575 -0.10671 1.64957 D66 -0.01887 0.00006 0.00000 -0.11940 -0.11996 -0.13883 D67 -2.66390 0.00020 0.00000 -0.08983 -0.09053 -2.75442 D68 -1.87297 0.00011 0.00000 -0.05708 -0.05742 -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 -0.05120 D71 1.22216 -0.00033 0.00000 0.16426 0.16725 1.38941 D72 -1.93296 -0.00037 0.00000 0.11013 0.11316 -1.81980 D73 -0.42672 -0.00003 0.00000 0.20665 0.20564 -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 3.09216 D80 0.00075 -0.00014 0.00000 -0.02370 -0.02403 -0.02328 D81 0.45477 0.00000 0.00000 -0.02753 -0.02739 0.42739 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 0.09674 0.09550 -3.02967 Item Value Threshold Converged? Maximum Force 0.002694 0.000450 NO RMS Force 0.000298 0.000300 YES Maximum Displacement 0.469127 0.001800 NO RMS Displacement 0.076231 0.001200 NO Predicted change in Energy=-1.471998D-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 1.139040 2.507749 -0.076993 3 6 0 0.804313 0.808676 -1.392911 4 1 0 0.380862 1.408119 -2.212878 5 6 0 0.753676 -0.579461 -1.430959 6 1 0 0.290870 -1.095561 -2.285976 7 6 0 1.116796 -1.289319 -0.289803 8 1 0 0.909318 -2.369797 -0.227124 9 6 0 2.180911 -0.770450 0.613418 10 1 0 2.027543 -1.165326 1.653257 11 1 0 3.167366 -1.183526 0.261785 12 6 0 2.252238 0.751333 0.640528 13 1 0 2.182037 1.127329 1.695168 14 1 0 3.257964 1.075034 0.248670 15 6 0 -0.474432 -0.552564 1.037230 16 1 0 -0.056165 -1.159884 1.844883 17 6 0 -0.483618 0.814850 0.943820 18 1 0 -0.181672 1.530705 1.717293 19 6 0 -1.605878 -1.084061 0.233462 20 6 0 -1.593415 1.179819 0.007997 21 8 0 -2.135489 -2.175404 0.098997 22 8 0 -2.067033 2.231503 -0.391969 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 1.100450 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 2.900692 3.996785 2.500591 10 H 3.282353 4.156282 3.830419 4.927593 3.387974 11 H 3.280293 4.225446 3.505839 4.539294 3.009349 12 C 1.490828 2.199783 2.496928 3.474960 2.882319 13 H 2.150982 2.476683 3.396453 4.312296 3.837449 14 H 2.114191 2.578482 2.964142 3.801037 3.439472 15 C 2.881238 3.634598 3.064923 3.890888 2.756979 16 H 3.532762 4.309717 3.885739 4.821936 3.424015 17 C 2.143910 2.557535 2.668168 3.326265 3.019035 18 H 2.385377 2.432767 3.341686 3.972118 3.903738 19 C 3.799911 4.531232 3.469375 4.017796 2.931282 20 C 2.833452 3.039231 2.801677 2.980298 3.267185 21 O 4.925574 5.717117 4.446679 4.951609 3.638004 22 O 3.393684 3.233330 3.357224 3.160041 4.115509 23 O 3.713573 4.196044 3.250353 3.426357 3.163203 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 3.476268 1.489085 2.209382 0.000000 10 H 4.305631 2.149492 2.497400 1.122815 0.000000 11 H 3.843573 2.126095 2.597123 1.125776 1.798811 12 C 3.977739 2.513764 3.506808 1.523695 2.179378 13 H 4.936320 3.303791 4.188664 2.184433 2.298236 14 H 4.465374 3.234922 4.196353 2.167693 2.916507 15 C 3.453148 2.199053 2.610687 2.697765 2.648555 16 H 4.145910 2.439155 2.586360 2.583152 2.092508 17 C 3.831590 2.917307 3.667881 3.118021 3.275718 18 H 4.811105 3.696890 4.492764 3.477880 3.486160 19 C 3.153625 2.780089 2.862074 3.818703 3.901816 20 C 3.740347 3.678393 4.349566 4.291342 4.617133 21 O 3.569506 3.393180 3.068386 4.568351 4.557062 22 O 4.496256 4.747989 5.482499 5.297882 5.699732 23 O 3.277475 3.561429 3.914045 4.574931 4.866074 11 12 13 14 15 11 H 0.000000 12 C 2.173612 0.000000 13 H 2.892320 1.121858 0.000000 14 H 2.260415 1.126863 1.803527 0.000000 15 C 3.776523 3.048319 3.211191 4.147491 0.000000 16 H 3.591366 3.229852 3.203639 4.304208 1.093659 17 C 4.217625 2.753349 2.787092 3.814494 1.370631 18 H 4.549903 2.773222 2.397982 3.767703 2.210929 19 C 4.774364 4.291787 4.623324 5.321549 1.486170 20 C 5.321170 3.920809 4.135618 4.858475 2.304907 21 O 5.397276 5.301999 5.665406 6.298975 2.504595 22 O 6.284008 4.681138 4.861063 5.486659 3.511413 23 O 5.542693 4.647857 5.011961 5.608702 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 3.326728 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 3.340703 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 0.112839 2 1 0 1.335366 -2.417562 -0.140716 3 6 0 0.883636 -0.880259 1.330057 4 1 0 0.430023 -1.574263 2.053646 5 6 0 0.795510 0.494043 1.515698 6 1 0 0.272160 0.903998 2.392991 7 6 0 1.204217 1.331938 0.481829 8 1 0 0.973091 2.408570 0.524840 9 6 0 2.330512 0.936077 -0.408187 10 1 0 2.226046 1.439899 -1.406166 11 1 0 3.284681 1.326839 0.043741 12 6 0 2.442083 -0.571842 -0.596280 13 1 0 2.441139 -0.830848 -1.687830 14 1 0 3.432025 -0.917305 -0.183376 15 6 0 -0.290249 0.715181 -1.008814 16 1 0 0.157294 1.415559 -1.719634 17 6 0 -0.269780 -0.654134 -1.065276 18 1 0 0.093516 -1.274652 -1.892835 19 6 0 -1.478455 1.133236 -0.220082 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 0.013048 23 8 0 -2.083314 -0.027259 0.313003 --------------------------------------------------------------------- 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 469.5243112163 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) = -0.483305244505E-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 0.004284445 0.001557299 -0.005898956 2 1 -0.001551293 -0.000519186 -0.000979926 3 6 0.002491375 0.013383796 0.004281708 4 1 -0.000409430 0.000207394 0.000003771 5 6 0.000611082 -0.014310990 0.002173894 6 1 -0.000677631 -0.000130620 -0.000009655 7 6 0.003513167 -0.001153061 -0.004854658 8 1 -0.000599062 0.000047131 0.000660707 9 6 -0.000359971 0.001635019 0.000756051 10 1 0.001155181 -0.000136514 0.000119401 11 1 -0.000233188 0.000254708 -0.000555157 12 6 0.000127745 -0.000567086 -0.000319083 13 1 -0.000470855 -0.000709687 0.000119984 14 1 0.000040225 0.000124938 0.000621326 15 6 -0.000235247 -0.039697006 0.007327103 16 1 -0.000031654 0.000105294 0.000601603 17 6 -0.005276782 0.037476842 0.001752437 18 1 0.002351066 -0.000416760 -0.001293814 19 6 -0.003462300 0.001086564 -0.002413178 20 6 -0.001827233 0.001964975 -0.002372418 21 8 0.002282644 0.001017850 -0.002215777 22 8 0.000941749 -0.001968970 -0.000193479 23 8 -0.002664032 0.000748069 0.002688117 ------------------------------------------------------------------- Cartesian Forces: Max 0.039697006 RMS 0.007276818 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031161465 RMS 0.003100153 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=2.440032608D-04 Lambda=-5.60709472D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02243685 RMS(Int)= 0.00054362 Iteration 2 RMS(Cart)= 0.00063367 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 -1.20023 D10 -0.58320 0.00082 0.00000 0.00249 0.00249 -0.58071 D11 -2.75503 0.00001 0.00000 0.01073 0.01071 -2.74432 D12 1.51338 0.00008 0.00000 0.00826 0.00823 1.52161 D13 1.16896 0.00227 0.00000 0.02211 0.02220 1.19116 D14 -1.00287 0.00146 0.00000 0.03034 0.03042 -0.97245 D15 -3.01765 0.00153 0.00000 0.02787 0.02794 -2.98971 D16 -3.02115 -0.00118 0.00000 -0.02277 -0.02280 -3.04394 D17 -0.77459 -0.00068 0.00000 -0.04093 -0.04099 -0.81558 D18 1.30882 0.00101 0.00000 -0.01663 -0.01640 1.29242 D19 1.12965 -0.00093 0.00000 -0.01687 -0.01686 1.11280 D20 -2.90697 -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 1.26563 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 -0.82190 0.00053 0.00000 0.01696 0.01696 -0.80494 D39 1.19467 0.00037 0.00000 0.01729 0.01729 1.21196 D40 -2.97459 -0.00069 0.00000 0.01478 0.01477 -2.95982 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 -1.20953 -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 -0.02548 1.04383 D47 1.02589 -0.00002 0.00000 0.01084 0.01085 1.03675 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 -0.01344 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 2.06463 D59 2.12969 -0.00084 0.00000 -0.01117 -0.01114 2.11854 D60 -1.98514 0.00007 0.00000 -0.01437 -0.01436 -1.99950 D61 0.05195 -0.00043 0.00000 -0.01598 -0.01597 0.03598 D62 -0.13870 0.00026 0.00000 0.01509 0.01515 -0.12355 D63 -1.92710 0.00230 0.00000 0.02820 0.02833 -1.89878 D64 1.74049 0.00159 0.00000 0.03553 0.03564 1.77613 D65 1.64957 -0.00156 0.00000 -0.00783 -0.00789 1.64169 D66 -0.13883 0.00049 0.00000 0.00529 0.00529 -0.13354 D67 -2.75442 -0.00022 0.00000 0.01262 0.01260 -2.74182 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 -0.05120 0.00048 0.00000 0.01598 0.01594 -0.03525 D71 1.38941 0.00033 0.00000 -0.06762 -0.06706 1.32236 D72 -1.81980 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 3.09216 0.00099 0.00000 0.01867 0.01858 3.11073 D80 -0.02328 0.00084 0.00000 0.01857 0.01824 -0.00504 D81 0.42739 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 0.114796 0.001800 NO RMS Displacement 0.022565 0.001200 NO Predicted change in Energy=-2.886146D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.216753 1.413020 -0.218296 2 1 0 1.127190 2.506482 -0.103277 3 6 0 0.817339 0.800202 -1.403978 4 1 0 0.397235 1.390919 -2.231780 5 6 0 0.769919 -0.599925 -1.436154 6 1 0 0.312794 -1.118721 -2.292339 7 6 0 1.123469 -1.298756 -0.287430 8 1 0 0.913564 -2.377964 -0.213969 9 6 0 2.180975 -0.768638 0.617210 10 1 0 2.031027 -1.163388 1.657427 11 1 0 3.171399 -1.172684 0.266185 12 6 0 2.241322 0.752963 0.642748 13 1 0 2.152274 1.121394 1.698815 14 1 0 3.249731 1.085724 0.267418 15 6 0 -0.468475 -0.580845 1.027556 16 1 0 -0.035078 -1.175048 1.833073 17 6 0 -0.473574 0.842319 0.937231 18 1 0 -0.148962 1.538268 1.715781 19 6 0 -1.618082 -1.074934 0.229645 20 6 0 -1.609323 1.198082 0.035184 21 8 0 -2.130888 -2.166507 0.042460 22 8 0 -2.086419 2.248071 -0.364322 23 8 0 -2.247467 0.021043 -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 3.995267 2.497169 10 H 3.289264 4.169525 3.834178 4.931500 3.387939 11 H 3.277381 4.225109 3.496186 4.528562 2.998853 12 C 1.492252 2.207413 2.493802 3.474270 2.883950 13 H 2.153035 2.493351 3.393014 4.313048 3.834303 14 H 2.115666 2.580920 2.965067 3.804717 3.448629 15 C 2.892687 3.654657 3.077818 3.906478 2.757508 16 H 3.531755 4.319025 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 3.987891 3.918023 19 C 3.798270 4.524809 3.480824 4.024990 2.950096 20 C 2.845550 3.036376 2.849243 3.033576 3.325426 21 O 4.907923 5.698520 4.425560 4.921265 3.613192 22 O 3.410217 3.234533 3.407201 3.223452 4.173556 23 O 3.737672 4.201396 3.318890 3.498437 3.251305 6 7 8 9 10 6 H 0.000000 7 C 2.170084 0.000000 8 H 2.503246 1.101884 0.000000 9 C 3.475361 1.489201 2.210684 0.000000 10 H 4.307548 2.150454 2.495204 1.122659 0.000000 11 H 3.836740 2.125182 2.604048 1.125793 1.798913 12 C 3.979592 2.514831 3.507080 1.523011 2.178577 13 H 4.932657 3.295563 4.175962 2.177823 2.288372 14 H 4.476330 3.242621 4.205538 2.168698 2.911334 15 C 3.452737 2.186063 2.584773 2.687608 2.642651 16 H 4.140436 2.419519 2.556817 2.560154 2.073591 17 C 3.859297 2.938460 3.690479 3.121574 3.288551 18 H 4.830924 3.698735 4.493303 3.457930 3.471988 19 C 3.176571 2.798851 2.881651 3.831039 3.919487 20 C 3.805190 3.715701 4.383508 4.309652 4.632533 21 O 3.538463 3.384178 3.062541 4.569085 4.575577 22 O 4.561662 4.784274 5.515678 5.317386 5.716545 23 O 3.383489 3.621738 3.972491 4.611118 4.891546 11 12 13 14 15 11 H 0.000000 12 C 2.171395 0.000000 13 H 2.890301 1.122029 0.000000 14 H 2.259766 1.126273 1.804046 0.000000 15 C 3.765454 3.044688 3.196331 4.144915 0.000000 16 H 3.568843 3.211869 3.174300 4.283963 1.090765 17 C 4.218574 2.732282 2.748267 3.790896 1.426036 18 H 4.524973 2.735244 2.338752 3.722051 2.250862 19 C 4.790617 4.290322 4.604118 5.325925 1.484042 20 C 5.341272 3.923612 4.113777 4.865898 2.334720 21 O 5.399258 5.291490 5.647945 6.291158 2.499671 22 O 6.304264 4.688164 4.846902 5.497695 3.543703 23 O 5.588230 4.665306 4.995905 5.638581 2.356940 16 17 18 19 20 16 H 0.000000 17 C 2.250462 0.000000 18 H 2.718237 1.093552 0.000000 19 C 2.255417 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 4.555688 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 0.145273 2 1 0 1.284180 -2.440433 -0.070803 3 6 0 0.892497 -0.857627 1.357669 4 1 0 0.434133 -1.521019 2.106337 5 6 0 0.832173 0.533925 1.511238 6 1 0 0.326410 0.972996 2.384499 7 6 0 1.240117 1.333319 0.449409 8 1 0 1.025689 2.414077 0.460821 9 6 0 2.348052 0.889285 -0.441114 10 1 0 2.249945 1.374473 -1.448750 11 1 0 3.315319 1.263821 -0.003475 12 6 0 2.421913 -0.623806 -0.598158 13 1 0 2.391601 -0.897159 -1.685958 14 1 0 3.411794 -0.985255 -0.200688 15 6 0 -0.274500 0.729877 -1.006842 16 1 0 0.195936 1.394804 -1.732329 17 6 0 -0.272888 -0.695690 -1.043402 18 1 0 0.097887 -1.318558 -1.862192 19 6 0 -1.468491 1.147208 -0.230570 20 6 0 -1.451685 -1.134054 -0.238132 21 8 0 -1.999222 2.216091 0.025076 22 8 0 -1.940696 -2.216998 0.040799 23 8 0 -2.121148 -0.002210 0.261663 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2538117 0.8593022 0.6524908 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 468.6616641091 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) = -0.502055655691E-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 -0.000091239 0.000776150 0.003119905 2 1 -0.000366458 -0.000163259 -0.000419362 3 6 -0.001069505 -0.007458870 -0.002367043 4 1 0.000170020 -0.000091275 -0.000125031 5 6 -0.001122795 0.006727157 -0.002165519 6 1 -0.000085385 0.000117579 -0.000019573 7 6 -0.000801821 -0.000872067 0.004046264 8 1 0.000019423 -0.000421015 0.000154128 9 6 0.001451595 0.001082759 -0.000389963 10 1 0.001164986 -0.000187690 0.000132057 11 1 -0.000030071 0.000087066 -0.000395638 12 6 0.000675148 0.000558204 -0.000088179 13 1 -0.000321366 0.000026337 -0.000038475 14 1 0.000275091 -0.000011069 0.000585461 15 6 0.001493760 0.014611398 -0.005200740 16 1 -0.002521022 0.000208295 0.001485045 17 6 0.000054931 -0.015710535 -0.001254373 18 1 0.000103695 -0.000985772 0.000215794 19 6 -0.000041767 0.002373795 0.002126852 20 6 0.000815607 -0.000246081 0.002308488 21 8 0.000874475 -0.000954448 -0.001620821 22 8 0.000299086 0.000350025 -0.000752283 23 8 -0.000946388 0.000183316 0.000663007 ------------------------------------------------------------------- Cartesian Forces: Max 0.015710535 RMS 0.003120971 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012901724 RMS 0.001376993 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=4.367433536D-05 Lambda=-1.54572246D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05349308 RMS(Int)= 0.00734206 Iteration 2 RMS(Cart)= 0.00641952 RMS(Int)= 0.00082224 Iteration 3 RMS(Cart)= 0.00011107 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 0.10017 4.23123 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 2.14256 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 0.01942 3.00005 D8 0.81702 0.00023 0.00000 0.02687 0.02686 0.84389 D9 -1.20023 0.00016 0.00000 0.02819 0.02811 -1.17212 D10 -0.58071 -0.00046 0.00000 0.04278 0.04280 -0.53790 D11 -2.74432 0.00014 0.00000 0.05019 0.05025 -2.69407 D12 1.52161 0.00006 0.00000 0.05150 0.05150 1.57311 D13 1.19116 -0.00141 0.00000 0.01671 0.01676 1.20792 D14 -0.97245 -0.00081 0.00000 0.02412 0.02421 -0.94825 D15 -2.98971 -0.00089 0.00000 0.02543 0.02546 -2.96425 D16 -3.04394 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 -0.01499 1.09780 D20 -2.94202 -0.00017 0.00000 -0.03997 -0.03990 -2.98193 D21 -0.83402 -0.00103 0.00000 -0.04658 -0.04560 -0.87962 D22 -0.99713 -0.00044 0.00000 -0.02027 -0.02041 -1.01753 D23 1.23124 -0.00098 0.00000 -0.04559 -0.04532 1.18592 D24 -2.94395 -0.00184 0.00000 -0.05221 -0.05101 -2.99496 D25 2.97412 -0.00025 0.00000 -0.01621 -0.01648 2.95763 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 -0.01514 -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 0.02888 0.02882 2.73450 D36 -1.56060 0.00012 0.00000 0.02353 0.02357 -1.53703 D37 0.55080 0.00075 0.00000 0.02340 0.02336 0.57417 D38 -0.80494 -0.00021 0.00000 0.05191 0.05178 -0.75316 D39 1.21196 -0.00016 0.00000 0.04656 0.04653 1.25849 D40 -2.95982 0.00046 0.00000 0.04643 0.04632 -2.91350 D41 0.94345 0.00119 0.00000 0.06671 0.06682 1.01028 D42 2.96035 0.00124 0.00000 0.06136 0.06158 3.02193 D43 -1.21143 0.00186 0.00000 0.06123 0.06137 -1.15006 D44 -3.11582 -0.00068 0.00000 -0.01026 -0.01005 -3.12587 D45 -0.88680 -0.00102 0.00000 -0.04129 -0.04067 -0.92747 D46 1.04383 -0.00009 0.00000 -0.02997 -0.03068 1.01315 D47 1.03675 -0.00016 0.00000 0.00996 0.00955 1.04629 D48 -3.01742 -0.00051 0.00000 -0.02107 -0.02106 -3.03849 D49 -1.08679 0.00043 0.00000 -0.00975 -0.01108 -1.09787 D50 -1.00453 -0.00013 0.00000 -0.01829 -0.01908 -1.02361 D51 1.22448 -0.00048 0.00000 -0.04933 -0.04969 1.17479 D52 -3.12807 0.00046 0.00000 -0.03801 -0.03970 3.11541 D53 0.01994 -0.00026 0.00000 -0.04759 -0.04756 -0.02762 D54 2.18508 -0.00057 0.00000 -0.04760 -0.04760 2.13747 D55 -2.06262 -0.00057 0.00000 -0.05363 -0.05359 -2.11621 D56 -2.13599 -0.00014 0.00000 -0.06314 -0.06303 -2.19902 D57 0.02915 -0.00045 0.00000 -0.06315 -0.06307 -0.03392 D58 2.06463 -0.00045 0.00000 -0.06918 -0.06906 1.99557 D59 2.11854 0.00003 0.00000 -0.05541 -0.05546 2.06308 D60 -1.99950 -0.00028 0.00000 -0.05542 -0.05551 -2.05501 D61 0.03598 -0.00028 0.00000 -0.06145 -0.06149 -0.02551 D62 -0.12355 0.00035 0.00000 0.03016 0.02980 -0.09375 D63 -1.89878 -0.00038 0.00000 0.04845 0.04856 -1.85021 D64 1.77613 -0.00016 0.00000 0.04577 0.04577 1.82191 D65 1.64169 0.00129 0.00000 0.01259 0.01198 1.65367 D66 -0.13354 0.00056 0.00000 0.03088 0.03075 -0.10279 D67 -2.74182 0.00078 0.00000 0.02819 0.02796 -2.71386 D68 -1.93494 0.00071 0.00000 0.01520 0.01482 -1.92012 D69 2.57303 -0.00002 0.00000 0.03349 0.03358 2.60661 D70 -0.03525 0.00020 0.00000 0.03080 0.03079 -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 -0.24092 -0.24143 -0.54286 D74 2.79607 -0.00065 0.00000 -0.13894 -0.13985 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 -0.18314 -0.18183 3.02583 Item Value Threshold Converged? Maximum Force 0.012902 0.000450 NO RMS Force 0.001377 0.000300 NO Maximum Displacement 0.376561 0.001800 NO RMS Displacement 0.056400 0.001200 NO Predicted change in Energy=-7.552480D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.226312 1.396647 -0.219704 2 1 0 1.114296 2.488831 -0.120780 3 6 0 0.806322 0.764131 -1.387086 4 1 0 0.350703 1.337792 -2.208634 5 6 0 0.760701 -0.629560 -1.401240 6 1 0 0.273141 -1.154604 -2.237267 7 6 0 1.151024 -1.318469 -0.260690 8 1 0 0.926464 -2.393272 -0.168630 9 6 0 2.233745 -0.761589 0.607242 10 1 0 2.151564 -1.162150 1.652505 11 1 0 3.214588 -1.142377 0.205405 12 6 0 2.259232 0.759656 0.643893 13 1 0 2.153810 1.110676 1.705020 14 1 0 3.262061 1.125378 0.285443 15 6 0 -0.517180 -0.556137 1.023589 16 1 0 -0.098865 -1.132182 1.850223 17 6 0 -0.502323 0.812066 0.938743 18 1 0 -0.153242 1.485023 1.728621 19 6 0 -1.654759 -1.041139 0.200386 20 6 0 -1.630008 1.218957 0.052439 21 8 0 -2.057348 -2.137203 -0.156808 22 8 0 -2.023595 2.279122 -0.407372 23 8 0 -2.359920 0.071481 -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 2.503417 1.100735 0.000000 5 C 2.391304 3.389538 1.394509 2.165747 0.000000 6 H 3.389391 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 2.888373 3.985273 2.494251 10 H 3.302832 4.189287 3.841789 4.939758 3.397574 11 H 3.252783 4.207528 3.459847 4.492289 2.977557 12 C 1.489457 2.210351 2.497167 3.480465 2.891035 13 H 2.155597 2.512658 3.390713 4.315028 3.823353 14 H 2.114955 2.576221 2.993076 3.839472 3.490202 15 C 2.898087 3.639111 3.050593 3.845446 2.741927 16 H 3.526425 4.297482 3.859473 4.772547 3.400514 17 C 2.161462 2.558826 2.669144 3.303033 3.024737 18 H 2.388923 2.456536 3.338874 3.972105 3.886230 19 C 3.797348 4.497945 3.440346 3.935043 2.927294 20 C 2.874753 3.028827 2.866147 3.008287 3.353459 21 O 4.824363 5.608994 4.258159 4.699392 3.429722 22 O 3.372815 3.157923 3.356109 3.125370 4.147349 23 O 3.824135 4.236371 3.417722 3.547358 3.381805 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 3.477018 1.495228 2.230101 0.000000 10 H 4.319589 2.164678 2.516558 1.122399 0.000000 11 H 3.823467 2.122863 2.634417 1.126288 1.795692 12 C 3.988738 2.522894 3.518155 1.521899 2.173069 13 H 4.920369 3.281820 4.158677 2.171839 2.273434 14 H 4.527253 3.275229 4.247599 2.172932 2.887014 15 C 3.408218 2.239068 2.623082 2.789828 2.808020 16 H 4.104444 2.460260 2.591797 2.668972 2.259297 17 C 3.815255 2.951504 3.679932 3.173697 3.383800 18 H 4.783064 3.676688 4.450450 3.464457 3.510762 19 C 3.109955 2.856907 2.937200 3.919712 4.075706 20 C 3.807692 3.777660 4.430871 4.377095 4.746595 21 O 3.274903 3.312818 2.994803 4.570510 4.683938 22 O 4.518183 4.800248 5.530923 5.329194 5.789421 23 O 3.489841 3.776301 4.110145 4.756437 5.069320 11 12 13 14 15 11 H 0.000000 12 C 2.173179 0.000000 13 H 2.906947 1.122639 0.000000 14 H 2.269664 1.126014 1.801010 0.000000 15 C 3.865125 3.095794 3.221304 4.201787 0.000000 16 H 3.699257 3.254981 3.182145 4.340616 1.090934 17 C 4.262987 2.777745 2.780538 3.833478 1.370912 18 H 4.534942 2.742776 2.337345 3.725104 2.189945 19 C 4.870401 4.331153 4.625952 5.373653 1.485590 20 C 5.391605 3.960677 4.130379 4.898509 2.309216 21 O 5.377191 5.259826 5.634622 6.255888 2.503043 22 O 6.286550 4.664391 4.824747 5.454290 3.515058 23 O 5.727715 4.765093 5.048215 5.750064 2.355534 16 17 18 19 20 16 H 0.000000 17 C 2.184874 0.000000 18 H 2.620593 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 4.505661 1.221073 3.389721 22 O 4.520875 2.505703 2.948098 3.395518 1.220773 23 O 3.346055 2.353767 3.315666 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 1.326441 -1.371991 0.208399 2 1 0 1.198031 -2.454998 0.047760 3 6 0 0.844033 -0.786976 1.376427 4 1 0 0.323255 -1.388641 2.136958 5 6 0 0.827161 0.605072 1.457512 6 1 0 0.296877 1.100556 2.285534 7 6 0 1.306243 1.338939 0.380609 8 1 0 1.111086 2.422119 0.328258 9 6 0 2.431688 0.798668 -0.442305 10 1 0 2.427006 1.251529 -1.469278 11 1 0 3.391810 1.135347 0.040744 12 6 0 2.427249 -0.719157 -0.553514 13 1 0 2.384480 -1.015420 -1.635511 14 1 0 3.396322 -1.126305 -0.149740 15 6 0 -0.289603 0.681048 -1.045533 16 1 0 0.194344 1.286253 -1.813425 17 6 0 -0.309398 -0.689617 -1.028661 18 1 0 0.076563 -1.331657 -1.827069 19 6 0 -1.468355 1.153067 -0.274352 20 6 0 -1.501357 -1.111481 -0.238702 21 8 0 -1.870237 2.239956 0.110592 22 8 0 -1.946762 -2.182833 0.140908 23 8 0 -2.228549 0.034850 0.125561 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2691128 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 468.4149651617 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 0.014810 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) = -0.488990929841E-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 0.005504003 0.001734733 -0.012318258 2 1 -0.000404084 -0.000043019 0.000770481 3 6 0.001525419 0.013139567 0.006156927 4 1 0.000295967 0.000711129 0.000048190 5 6 0.000751793 -0.014073122 0.003766694 6 1 -0.000447501 -0.000412835 0.000249129 7 6 0.006323558 0.002123532 -0.005199175 8 1 0.000976109 0.000603744 0.001657589 9 6 -0.004808868 -0.002848618 -0.001240798 10 1 -0.001298381 -0.000685223 -0.000483449 11 1 -0.000362862 0.000251701 -0.000638469 12 6 -0.002040251 -0.000017882 0.001148153 13 1 -0.000726151 0.000765326 -0.000311828 14 1 0.000212198 -0.000403666 0.000037152 15 6 -0.001875525 -0.028001794 0.007216618 16 1 0.000852009 -0.005160936 -0.001968914 17 6 -0.003335256 0.031693536 0.009426038 18 1 0.002650992 0.002985052 -0.002300293 19 6 -0.000248329 -0.009235418 -0.005161826 20 6 -0.002476427 0.007604321 -0.002631135 21 8 -0.001609816 0.000766006 0.003238720 22 8 -0.000684492 -0.000691020 0.001688395 23 8 0.001225892 -0.000805114 -0.003149939 ------------------------------------------------------------------- Cartesian Forces: Max 0.031693536 RMS 0.006527335 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030596445 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 0.61027 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=5.420548481D-04 Lambda=-5.29490940D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07814908 RMS(Int)= 0.00326877 Iteration 2 RMS(Cart)= 0.00440507 RMS(Int)= 0.00084484 Iteration 3 RMS(Cart)= 0.00001250 RMS(Int)= 0.00084479 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00084479 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 4.23123 0.00144 0.00000 -0.13934 -0.13937 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 0.05213 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 0.00637 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 2.09083 A5 1.65614 0.00277 0.00000 0.03886 0.03875 1.69489 A6 1.69935 -0.00272 0.00000 -0.04190 -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 2.10029 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 -0.00071 -0.00038 1.92713 A27 1.86936 0.00001 0.00000 0.00498 0.00539 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 2.14256 -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 0.00208 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 0.02443 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 0.00767 0.59397 D5 1.76640 0.00055 0.00000 0.05179 0.05314 1.81954 D6 -1.18400 -0.00062 0.00000 0.03414 0.03601 -1.14799 D7 3.00005 0.00078 0.00000 -0.06194 -0.06238 2.93768 D8 0.84389 -0.00102 0.00000 -0.06429 -0.06423 0.77965 D9 -1.17212 -0.00074 0.00000 -0.06384 -0.06397 -1.23608 D10 -0.53790 0.00193 0.00000 -0.04599 -0.04612 -0.58403 D11 -2.69407 0.00013 0.00000 -0.04834 -0.04798 -2.74205 D12 1.57311 0.00041 0.00000 -0.04789 -0.04771 1.52540 D13 1.20792 0.00306 0.00000 -0.02694 -0.02785 1.18007 D14 -0.94825 0.00126 0.00000 -0.02929 -0.02970 -0.97795 D15 -2.96425 0.00154 0.00000 -0.02883 -0.02944 -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 -0.96343 D18 1.23010 0.00168 0.00000 -0.08943 -0.08899 1.14111 D19 1.09780 -0.00180 0.00000 -0.12239 -0.12217 0.97564 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 -1.01753 0.00023 0.00000 -0.11769 -0.11660 -1.13413 D23 1.18592 0.00200 0.00000 -0.09684 -0.09589 1.09004 D24 -2.99496 0.00277 0.00000 -0.09513 -0.09365 -3.08860 D25 2.95763 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 -0.00792 -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 -0.03031 -0.03071 2.70379 D36 -1.53703 -0.00019 0.00000 -0.02586 -0.02626 -1.56329 D37 0.57417 -0.00176 0.00000 -0.02476 -0.02470 0.54947 D38 -0.75316 0.00094 0.00000 -0.07543 -0.07521 -0.82837 D39 1.25849 0.00049 0.00000 -0.07098 -0.07075 1.18774 D40 -2.91350 -0.00109 0.00000 -0.06988 -0.06919 -2.98268 D41 1.01028 -0.00188 0.00000 -0.05834 -0.05764 0.95264 D42 3.02193 -0.00233 0.00000 -0.05389 -0.05319 2.96875 D43 -1.15006 -0.00391 0.00000 -0.05279 -0.05162 -1.20168 D44 -3.12587 -0.00098 0.00000 -0.12560 -0.12524 3.03208 D45 -0.92747 0.00081 0.00000 -0.10555 -0.10564 -1.03310 D46 1.01315 -0.00012 0.00000 -0.09523 -0.09565 0.91750 D47 1.04629 -0.00203 0.00000 -0.13838 -0.13806 0.90823 D48 -3.03849 -0.00024 0.00000 -0.11833 -0.11846 3.12624 D49 -1.09787 -0.00117 0.00000 -0.10800 -0.10848 -1.20635 D50 -1.02361 -0.00205 0.00000 -0.11702 -0.11674 -1.14035 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 0.05101 0.05111 0.02349 D54 2.13747 0.00021 0.00000 0.05087 0.05061 2.18808 D55 -2.11621 0.00031 0.00000 0.04861 0.04854 -2.06768 D56 -2.19902 -0.00024 0.00000 0.06331 0.06363 -2.13540 D57 -0.03392 0.00010 0.00000 0.06317 0.06312 0.02920 D58 1.99557 0.00020 0.00000 0.06091 0.06105 2.05662 D59 2.06308 -0.00078 0.00000 0.05329 0.05358 2.11666 D60 -2.05501 -0.00043 0.00000 0.05316 0.05307 -2.00193 D61 -0.02551 -0.00033 0.00000 0.05089 0.05101 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 -1.72648 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 0.04074 D67 -2.71386 -0.00031 0.00000 0.09457 0.09480 -2.61906 D68 -1.92012 -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 0.09776 0.09911 1.18201 D72 -2.00121 0.00188 0.00000 0.03592 0.03785 -1.96335 D73 -0.54286 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 0.12297 0.12147 -3.14126 D76 -0.06365 0.00025 0.00000 0.06113 0.06021 -0.00344 D77 -1.07684 -0.00260 0.00000 -0.14105 -0.14276 -1.21960 D78 2.05713 -0.00347 0.00000 -0.11628 -0.11793 1.93921 D79 -3.06264 0.00036 0.00000 -0.11974 -0.11896 3.10159 D80 0.07134 -0.00050 0.00000 -0.09497 -0.09413 -0.02279 D81 0.57947 -0.00104 0.00000 -0.17083 -0.17016 0.40931 D82 -2.56974 -0.00191 0.00000 -0.14605 -0.14533 -2.71507 D83 0.10729 0.00005 0.00000 -0.11882 -0.11812 -0.01083 D84 -2.98910 -0.00040 0.00000 -0.16706 -0.16631 3.12777 D85 -0.10972 -0.00003 0.00000 0.13050 0.13014 0.02042 D86 3.02583 -0.00071 0.00000 0.15013 0.14983 -3.10752 Item Value Threshold Converged? Maximum Force 0.030596 0.000450 NO RMS Force 0.003259 0.000300 NO Maximum Displacement 0.479522 0.001800 NO RMS Displacement 0.078349 0.001200 NO Predicted change in Energy=-4.063890D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.193170 1.393100 -0.266657 2 1 0 1.035366 2.480703 -0.180870 3 6 0 0.797836 0.722873 -1.424778 4 1 0 0.351679 1.271138 -2.268551 5 6 0 0.784772 -0.675744 -1.405256 6 1 0 0.326211 -1.239153 -2.232470 7 6 0 1.159545 -1.320582 -0.227866 8 1 0 0.995770 -2.405061 -0.117889 9 6 0 2.210684 -0.722500 0.647661 10 1 0 2.076999 -1.072582 1.705851 11 1 0 3.204228 -1.123783 0.301997 12 6 0 2.241076 0.799015 0.612068 13 1 0 2.153240 1.204199 1.655147 14 1 0 3.240948 1.141643 0.223269 15 6 0 -0.502035 -0.620571 0.971184 16 1 0 -0.158111 -1.269747 1.779892 17 6 0 -0.458615 0.777249 0.975149 18 1 0 -0.044621 1.406911 1.767221 19 6 0 -1.656812 -1.013204 0.116593 20 6 0 -1.594817 1.259116 0.144081 21 8 0 -2.146696 -2.077248 -0.227305 22 8 0 -2.035907 2.357841 -0.153620 23 8 0 -2.287186 0.147463 -0.372215 --------------------------------------------------------------------- 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 3.394861 1.398814 2.173292 0.000000 6 H 3.397763 4.306889 2.173555 2.510679 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 3.991840 2.499976 10 H 3.278953 4.155785 3.828936 4.926015 3.392097 11 H 3.271456 4.234317 3.490359 4.525527 2.994865 12 C 1.491041 2.215979 2.497495 3.477167 2.892289 13 H 2.156560 2.500012 3.399225 4.318044 3.843561 14 H 2.120531 2.611704 2.976612 3.817566 3.462339 15 C 2.908753 3.648114 3.038937 3.847503 2.703033 16 H 3.620093 4.397141 3.892849 4.806857 3.374468 17 C 2.156328 2.543642 2.709479 3.379659 3.053446 18 H 2.380962 2.472744 3.371424 4.057456 3.884579 19 C 3.749610 4.420825 3.378622 3.865381 2.896763 20 C 2.821263 2.918172 2.910955 3.099966 3.436069 21 O 4.816593 5.559011 4.236141 4.649759 3.456196 22 O 3.372008 3.073850 3.509852 3.369633 4.327292 23 O 3.698058 4.064477 3.310037 3.438364 3.343915 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 2.504114 1.122585 0.000000 11 H 3.836641 2.121370 2.587521 1.125896 1.801132 12 C 3.989014 2.523468 3.514218 1.522235 2.173973 13 H 4.941819 3.302678 4.184513 2.174971 2.278621 14 H 4.493833 3.255505 4.211451 2.171769 2.907855 15 C 3.366309 2.165314 2.571752 2.733844 2.719461 16 H 4.041602 2.402060 2.494384 2.681905 2.245010 17 C 3.869193 2.909740 3.665661 3.079230 3.222598 18 H 4.810062 3.587423 4.378034 3.297606 3.263880 19 C 3.082455 2.853945 3.004736 3.914597 4.058400 20 C 3.947111 3.792056 4.495104 4.319980 4.621489 21 O 3.292166 3.391722 3.161412 4.646254 4.752478 22 O 4.779077 4.873112 5.646023 5.306984 5.669341 23 O 3.494724 3.749126 4.166277 4.693380 4.985276 11 12 13 14 15 11 H 0.000000 12 C 2.172776 0.000000 13 H 2.890517 1.122454 0.000000 14 H 2.267091 1.126189 1.799248 0.000000 15 C 3.799661 3.109478 3.293642 4.204129 0.000000 16 H 3.675704 3.376342 3.387966 4.448761 1.092576 17 C 4.181325 2.724085 2.732484 3.792740 1.398500 18 H 4.371076 2.632171 2.210032 3.639933 2.225665 19 C 4.865831 4.327028 4.669103 5.351896 1.489294 20 C 5.360407 3.891629 4.041567 4.837839 2.326261 21 O 5.460920 5.313190 5.727213 6.292137 2.502638 22 O 6.307797 4.616146 4.706535 5.428294 3.533961 23 O 5.676817 4.679583 4.994424 5.648297 2.362491 16 17 18 19 20 16 H 0.000000 17 C 2.219934 0.000000 18 H 2.679092 1.093272 0.000000 19 C 2.253549 2.319164 3.343754 0.000000 20 C 3.336936 1.487892 2.249341 2.273332 0.000000 21 O 2.938600 3.527559 4.531691 1.220836 3.402032 22 O 4.519290 2.502047 2.925597 3.403039 1.220813 23 O 3.342606 2.357052 3.345519 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 1.275501 -1.353920 0.335397 2 1 0 1.085682 -2.436938 0.256773 3 6 0 0.838132 -0.651628 1.458887 4 1 0 0.326203 -1.170538 2.283669 5 6 0 0.874099 0.746126 1.417985 6 1 0 0.388801 1.338253 2.209099 7 6 0 1.337080 1.358347 0.254648 8 1 0 1.217056 2.445695 0.119441 9 6 0 2.415209 0.711005 -0.550168 10 1 0 2.353982 1.047621 -1.619344 11 1 0 3.400646 1.084658 -0.154012 12 6 0 2.391410 -0.809870 -0.490412 13 1 0 2.349209 -1.229271 -1.530712 14 1 0 3.355234 -1.179101 -0.039843 15 6 0 -0.276620 0.694190 -1.027324 16 1 0 0.134764 1.317935 -1.824461 17 6 0 -0.280935 -0.704172 -1.008137 18 1 0 0.155628 -1.360433 -1.765750 19 6 0 -1.464002 1.139332 -0.246320 20 6 0 -1.478390 -1.133934 -0.236627 21 8 0 -1.935927 2.224715 0.053133 22 8 0 -1.973060 -2.212214 0.051467 23 8 0 -2.160527 0.008657 0.222596 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2597944 0.8550794 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 468.5271879545 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) = -0.512333056110E-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 -0.000113374 -0.001007565 -0.002757308 2 1 0.000814365 0.000099348 -0.000167404 3 6 0.000758344 -0.000263592 0.002251443 4 1 0.000243580 -0.000080957 0.000189837 5 6 -0.000535931 0.000958162 0.001706518 6 1 0.000468342 0.000186586 -0.000035464 7 6 0.001665326 0.001235768 -0.000737931 8 1 -0.000387288 0.000210619 0.000251411 9 6 -0.001577918 -0.001137662 -0.000722469 10 1 -0.000154864 -0.000506972 -0.000193169 11 1 0.000039504 0.000351689 -0.000042819 12 6 0.000026741 0.000412011 -0.000704396 13 1 -0.000324547 0.000413509 -0.000205281 14 1 -0.000014538 -0.000211393 -0.000151370 15 6 -0.000603990 -0.008476263 0.001063208 16 1 0.000423011 -0.001532697 -0.000482958 17 6 0.001606472 0.010869673 0.001944469 18 1 -0.000770462 0.000352140 0.000719598 19 6 -0.000728730 -0.004209422 -0.001362228 20 6 -0.000791325 0.002607424 -0.000800121 21 8 -0.000078294 0.000316428 0.000302088 22 8 0.000305006 -0.000335938 -0.000237939 23 8 -0.000269432 -0.000250896 0.000172286 ------------------------------------------------------------------- Cartesian Forces: Max 0.010869673 RMS 0.001945169 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009544776 RMS 0.001004771 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=4.700465658D-07 Lambda=-5.99468984D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01947644 RMS(Int)= 0.00019321 Iteration 2 RMS(Cart)= 0.00024466 RMS(Int)= 0.00004459 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004459 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 -0.00327 -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 0.00290 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 2.09083 -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 2.10029 -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 -0.00116 -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 0.00389 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 0.00467 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 1.54385 A32 1.87640 -0.00099 0.00000 0.00217 0.00207 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 2.95080 D8 0.77965 0.00006 0.00000 0.00954 0.00953 0.78919 D9 -1.23608 0.00014 0.00000 0.00936 0.00935 -1.22673 D10 -0.58403 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 0.00585 0.00587 1.53126 D13 1.18007 0.00083 0.00000 0.00212 0.00204 1.18211 D14 -0.97795 0.00017 0.00000 -0.00150 -0.00154 -0.97950 D15 -2.99369 0.00025 0.00000 -0.00167 -0.00173 -2.99541 D16 3.09558 -0.00032 0.00000 0.02441 0.02435 3.11994 D17 -0.96343 0.00026 0.00000 0.02874 0.02870 -0.93474 D18 1.14111 0.00077 0.00000 0.03582 0.03582 1.17693 D19 0.97564 -0.00067 0.00000 0.02123 0.02118 0.99681 D20 -3.08338 -0.00010 0.00000 0.02555 0.02552 -3.05786 D21 -0.97884 0.00041 0.00000 0.03264 0.03264 -0.94619 D22 -1.13413 -0.00002 0.00000 0.02299 0.02296 -1.11117 D23 1.09004 0.00056 0.00000 0.02732 0.02730 1.11734 D24 -3.08860 0.00107 0.00000 0.03440 0.03442 -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 0.00416 2.70794 D36 -1.56329 0.00009 0.00000 0.00371 0.00369 -1.55960 D37 0.54947 -0.00068 0.00000 -0.00077 -0.00075 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 -2.97411 D41 0.95264 -0.00042 0.00000 0.00181 0.00184 0.95448 D42 2.96875 -0.00051 0.00000 0.00134 0.00138 2.97012 D43 -1.20168 -0.00127 0.00000 -0.00313 -0.00307 -1.20474 D44 3.03208 -0.00007 0.00000 0.00728 0.00732 3.03939 D45 -1.03310 0.00057 0.00000 0.02019 0.02026 -1.01285 D46 0.91750 0.00044 0.00000 0.01973 0.01973 0.93723 D47 0.90823 -0.00036 0.00000 0.00851 0.00853 0.91676 D48 3.12624 0.00028 0.00000 0.02142 0.02147 -3.13548 D49 -1.20635 0.00016 0.00000 0.02095 0.02094 -1.18541 D50 -1.14035 -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 -0.00533 -0.00535 0.01814 D54 2.18808 0.00004 0.00000 -0.00744 -0.00746 2.18062 D55 -2.06768 0.00025 0.00000 -0.00381 -0.00383 -2.07151 D56 -2.13540 -0.00008 0.00000 -0.00601 -0.00601 -2.14140 D57 0.02920 -0.00009 0.00000 -0.00812 -0.00812 0.02107 D58 2.05662 0.00013 0.00000 -0.00449 -0.00449 2.05213 D59 2.11666 -0.00016 0.00000 -0.00469 -0.00469 2.11197 D60 -2.00193 -0.00017 0.00000 -0.00681 -0.00680 -2.00874 D61 0.02549 0.00005 0.00000 -0.00317 -0.00317 0.02232 D62 0.03278 0.00021 0.00000 -0.02350 -0.02349 0.00929 D63 -1.72648 -0.00001 0.00000 -0.03874 -0.03873 -1.76521 D64 1.89691 0.00002 0.00000 -0.03181 -0.03178 1.86512 D65 1.80000 -0.00015 0.00000 -0.01997 -0.02003 1.77997 D66 0.04074 -0.00037 0.00000 -0.03521 -0.03526 0.00548 D67 -2.61906 -0.00034 0.00000 -0.02827 -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 -0.01772 -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 0.02584 0.02573 -0.45166 D74 2.66044 0.00051 0.00000 0.02267 0.02258 2.68301 D75 -3.14126 -0.00027 0.00000 0.00814 0.00814 -3.13312 D76 -0.00344 -0.00023 0.00000 0.00497 0.00499 0.00156 D77 -1.21960 -0.00086 0.00000 0.02443 0.02434 -1.19526 D78 1.93921 -0.00105 0.00000 0.01390 0.01375 1.95296 D79 3.10159 0.00053 0.00000 0.03561 0.03559 3.13717 D80 -0.02279 0.00033 0.00000 0.02507 0.02500 0.00221 D81 0.40931 0.00047 0.00000 0.04329 0.04329 0.45260 D82 -2.71507 0.00028 0.00000 0.03276 0.03270 -2.68237 D83 -0.01083 0.00041 0.00000 0.01065 0.01066 -0.00017 D84 3.12777 0.00045 0.00000 0.00815 0.00818 3.13596 D85 0.02042 -0.00042 0.00000 -0.02152 -0.02165 -0.00123 D86 -3.10752 -0.00058 0.00000 -0.02991 -0.03005 -3.13758 Item Value Threshold Converged? Maximum Force 0.009545 0.000450 NO RMS Force 0.001005 0.000300 NO Maximum Displacement 0.127177 0.001800 NO RMS Displacement 0.019475 0.001200 NO Predicted change in Energy=-3.084973D-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 1.065407 2.491469 -0.171381 3 6 0 0.796601 0.738146 -1.415126 4 1 0 0.353306 1.293459 -2.255677 5 6 0 0.772256 -0.658564 -1.402155 6 1 0 0.311645 -1.213593 -2.233551 7 6 0 1.150130 -1.313210 -0.232146 8 1 0 0.972682 -2.395819 -0.124528 9 6 0 2.206538 -0.730008 0.640133 10 1 0 2.076790 -1.092331 1.694731 11 1 0 3.198358 -1.129299 0.286749 12 6 0 2.245658 0.792394 0.614516 13 1 0 2.157761 1.196148 1.658052 14 1 0 3.248405 1.127383 0.226375 15 6 0 -0.497727 -0.616221 0.984343 16 1 0 -0.143265 -1.269132 1.786210 17 6 0 -0.465838 0.792591 0.979365 18 1 0 -0.076896 1.430663 1.776519 19 6 0 -1.647835 -1.030556 0.133526 20 6 0 -1.595284 1.248736 0.122228 21 8 0 -2.131765 -2.101167 -0.196987 22 8 0 -2.029074 2.336755 -0.220919 23 8 0 -2.284385 0.121797 -0.368214 --------------------------------------------------------------------- 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 4.165199 3.828934 4.926267 3.388313 11 H 3.268543 4.227212 3.485996 4.519735 2.993319 12 C 1.490408 2.213025 2.494425 3.474201 2.888452 13 H 2.151733 2.493575 3.392189 4.310777 3.837245 14 H 2.119846 2.604692 2.976134 3.817036 3.460207 15 C 2.917405 3.665627 3.044182 3.856016 2.703705 16 H 3.623492 4.408534 3.893722 4.811477 3.372929 17 C 2.165912 2.560296 2.707454 3.374516 3.051289 18 H 2.405145 2.494891 3.380707 4.057401 3.897422 19 C 3.767986 4.456379 3.391445 3.887660 2.890248 20 C 2.828569 2.951249 2.888819 3.074644 3.400998 21 O 4.836786 5.595969 4.256864 4.683724 3.459317 22 O 3.365153 3.098742 3.459208 3.302187 4.267869 23 O 3.716578 4.107943 3.311856 3.448583 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 2.149498 2.495563 1.122626 0.000000 11 H 3.833032 2.120923 2.593618 1.126065 1.800471 12 C 3.984455 2.520037 3.511602 1.523119 2.178891 13 H 4.935542 3.299250 4.181415 2.179132 2.290205 14 H 4.489540 3.251076 4.208919 2.169466 2.907899 15 C 3.371465 2.163578 2.560989 2.728456 2.712834 16 H 4.045802 2.397619 2.483079 2.669405 2.228962 17 C 3.866792 2.917791 3.667952 3.094346 3.244940 18 H 4.819099 3.615130 4.399722 3.342744 3.318214 19 C 3.078330 2.835880 2.966082 3.899124 4.039060 20 C 3.905015 3.771796 4.465212 4.317117 4.630063 21 O 3.302368 3.375344 3.119241 4.626200 4.723164 22 O 4.704745 4.840424 5.605094 5.299703 5.682117 23 O 3.464408 3.724735 4.123865 4.680889 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 3.105982 3.284841 4.200973 0.000000 16 H 3.665295 3.365963 3.374723 4.436192 1.093128 17 C 4.195201 2.735932 2.739845 3.804561 1.409181 18 H 4.415893 2.674303 2.250050 3.681379 2.234810 19 C 4.849620 4.325943 4.665292 5.351494 1.489400 20 C 5.353608 3.899158 4.055474 4.846328 2.329364 21 O 5.439554 5.309714 5.719571 6.288800 2.504134 22 O 6.292639 4.621292 4.728753 5.432719 3.538043 23 O 5.661686 4.683668 4.999265 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 2.247669 2.331614 3.350354 0.000000 20 C 3.349157 1.489429 2.252837 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 3.344550 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 0.301593 2 1 0 1.145794 -2.442771 0.197376 3 6 0 0.839844 -0.691718 1.435725 4 1 0 0.335233 -1.242499 2.244067 5 6 0 0.845817 0.705246 1.431659 6 1 0 0.347919 1.264958 2.238045 7 6 0 1.307026 1.358760 0.291274 8 1 0 1.159261 2.445575 0.181234 9 6 0 2.401373 0.758311 -0.520427 10 1 0 2.342886 1.129792 -1.578193 11 1 0 3.378385 1.133994 -0.105298 12 6 0 2.406731 -0.764708 -0.503783 13 1 0 2.373171 -1.160081 -1.553672 14 1 0 3.377056 -1.123570 -0.058742 15 6 0 -0.279131 0.704856 -1.026901 16 1 0 0.136564 1.354885 -1.801231 17 6 0 -0.277351 -0.704320 -1.030451 18 1 0 0.145213 -1.345721 -1.807568 19 6 0 -1.469264 1.138629 -0.243487 20 6 0 -1.465623 -1.141293 -0.245936 21 8 0 -1.949461 2.217362 0.065350 22 8 0 -1.942117 -2.221806 0.062537 23 8 0 -2.158992 -0.002810 0.210661 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2582541 0.8582508 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 468.6230006337 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) = -0.514825513893E-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 -0.000069159 -0.000518160 -0.000501412 2 1 0.000123259 -0.000018238 -0.000012222 3 6 0.000119492 0.000999958 0.000159290 4 1 0.000010520 0.000034499 -0.000029150 5 6 -0.000130993 -0.000604424 0.000215603 6 1 0.000028959 -0.000049904 -0.000009997 7 6 -0.000531835 -0.000412313 -0.001024820 8 1 -0.000041293 -0.000103787 -0.000113670 9 6 0.000523602 0.000542673 0.000827898 10 1 0.000109447 0.000087816 0.000066771 11 1 -0.000014999 -0.000016982 -0.000109723 12 6 -0.000074014 0.000237314 0.000263944 13 1 -0.000081305 -0.000111340 0.000021985 14 1 -0.000014660 0.000068095 0.000036026 15 6 -0.000323385 0.000510212 0.000674395 16 1 0.000209033 0.000360959 0.000067215 17 6 -0.000276254 -0.001884471 -0.000460141 18 1 0.000135523 0.000150326 -0.000203259 19 6 0.000304086 0.000667379 -0.000123888 20 6 0.000170581 -0.000088312 0.000266854 21 8 -0.000093374 -0.000053807 0.000185180 22 8 -0.000119470 0.000123524 0.000149943 23 8 0.000036240 0.000078984 -0.000346821 ------------------------------------------------------------------- Cartesian Forces: Max 0.001884471 RMS 0.000395586 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001131889 RMS 0.000177727 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=2.259918069D-06 Lambda=-6.85229193D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01968994 RMS(Int)= 0.00017383 Iteration 2 RMS(Cart)= 0.00023294 RMS(Int)= 0.00004383 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00004383 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 -0.00064 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 -0.00430 -0.00437 1.65527 A7 2.10699 0.00005 0.00000 0.00039 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 -0.00245 2.09249 A15 1.68530 0.00008 0.00000 0.00702 0.00701 1.69232 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 0.00000 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 1.54385 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 -2.72448 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 2.95080 -0.00002 0.00000 0.02525 0.02524 2.97604 D8 0.78919 0.00003 0.00000 0.02858 0.02860 0.81779 D9 -1.22673 0.00002 0.00000 0.02781 0.02781 -1.19893 D10 -0.57439 -0.00001 0.00000 0.02167 0.02168 -0.55271 D11 -2.73600 0.00003 0.00000 0.02500 0.02504 -2.71096 D12 1.53126 0.00002 0.00000 0.02423 0.02424 1.55551 D13 1.18211 0.00000 0.00000 0.02265 0.02261 1.20472 D14 -0.97950 0.00004 0.00000 0.02598 0.02596 -0.95353 D15 -2.99541 0.00003 0.00000 0.02521 0.02517 -2.97025 D16 3.11994 0.00011 0.00000 0.02461 0.02467 -3.13858 D17 -0.93474 0.00006 0.00000 0.02461 0.02462 -0.91012 D18 1.17693 -0.00019 0.00000 0.01828 0.01829 1.19522 D19 0.99681 0.00016 0.00000 0.02428 0.02431 1.02113 D20 -3.05786 0.00012 0.00000 0.02427 0.02426 -3.03360 D21 -0.94619 -0.00013 0.00000 0.01794 0.01794 -0.92826 D22 -1.11117 -0.00016 0.00000 0.01867 0.01875 -1.09243 D23 1.11734 -0.00020 0.00000 0.01866 0.01870 1.13604 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 -2.97603 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 -0.00510 -0.02378 D33 2.72724 0.00011 0.00000 -0.00691 -0.00687 2.72037 D34 -1.81931 -0.00015 0.00000 -0.00909 -0.00915 -1.82845 D35 2.70794 -0.00009 0.00000 0.02344 0.02342 2.73136 D36 -1.55960 -0.00003 0.00000 0.02437 0.02437 -1.53523 D37 0.54872 -0.00004 0.00000 0.02277 0.02278 0.57150 D38 -0.81489 -0.00002 0.00000 0.02166 0.02166 -0.79323 D39 1.20075 0.00004 0.00000 0.02259 0.02261 1.22336 D40 -2.97411 0.00003 0.00000 0.02099 0.02102 -2.95310 D41 0.95448 -0.00002 0.00000 0.01873 0.01875 0.97323 D42 2.97012 0.00004 0.00000 0.01965 0.01970 2.98982 D43 -1.20474 0.00003 0.00000 0.01805 0.01811 -1.18663 D44 3.03939 0.00017 0.00000 0.02924 0.02925 3.06864 D45 -1.01285 0.00007 0.00000 0.02660 0.02658 -0.98627 D46 0.93723 -0.00008 0.00000 0.02095 0.02095 0.95818 D47 0.91676 0.00017 0.00000 0.02698 0.02698 0.94374 D48 -3.13548 0.00007 0.00000 0.02434 0.02431 -3.11118 D49 -1.18541 -0.00008 0.00000 0.01869 0.01868 -1.16672 D50 -1.13155 0.00015 0.00000 0.02702 0.02697 -1.10458 D51 1.09939 0.00005 0.00000 0.02438 0.02430 1.12369 D52 3.04947 -0.00010 0.00000 0.01873 0.01867 3.06814 D53 0.01814 -0.00006 0.00000 -0.03150 -0.03148 -0.01333 D54 2.18062 -0.00002 0.00000 -0.03468 -0.03469 2.14593 D55 -2.07151 -0.00001 0.00000 -0.03408 -0.03407 -2.10557 D56 -2.14140 -0.00010 0.00000 -0.03331 -0.03328 -2.17468 D57 0.02107 -0.00005 0.00000 -0.03649 -0.03649 -0.01542 D58 2.05213 -0.00005 0.00000 -0.03590 -0.03587 2.01626 D59 2.11197 -0.00010 0.00000 -0.03504 -0.03503 2.07695 D60 -2.00874 -0.00005 0.00000 -0.03822 -0.03824 -2.04697 D61 0.02232 -0.00005 0.00000 -0.03762 -0.03762 -0.01529 D62 0.00929 -0.00009 0.00000 -0.02882 -0.02881 -0.01953 D63 -1.76521 -0.00004 0.00000 -0.02770 -0.02766 -1.79286 D64 1.86512 0.00000 0.00000 -0.01565 -0.01560 1.84952 D65 1.77997 -0.00007 0.00000 -0.02804 -0.02809 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 -0.01700 -0.01703 -1.87510 D69 2.65063 0.00006 0.00000 -0.01589 -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 1.21585 D72 -1.95605 0.00004 0.00000 0.01604 0.01613 -1.93991 D73 -0.45166 0.00003 0.00000 0.02413 0.02414 -0.42752 D74 2.68301 -0.00005 0.00000 0.01686 0.01689 2.69991 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 0.45260 -0.00018 0.00000 0.00509 0.00509 0.45768 D82 -2.68237 -0.00017 0.00000 0.00527 0.00525 -2.67712 D83 -0.00017 -0.00008 0.00000 -0.01267 -0.01264 -0.01280 D84 3.13596 -0.00015 0.00000 -0.01843 -0.01838 3.11757 D85 -0.00123 0.00014 0.00000 0.01029 0.01025 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 0.101340 0.001800 NO RMS Displacement 0.019693 0.001200 NO Predicted change in Energy=-3.444798D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.208242 1.400399 -0.255857 2 1 0 1.083190 2.492127 -0.166698 3 6 0 0.804526 0.746334 -1.417818 4 1 0 0.372429 1.309219 -2.259177 5 6 0 0.767726 -0.650600 -1.409465 6 1 0 0.306137 -1.199749 -2.244204 7 6 0 1.141473 -1.312272 -0.241993 8 1 0 0.955648 -2.393755 -0.137160 9 6 0 2.207228 -0.738000 0.629163 10 1 0 2.094099 -1.118494 1.678970 11 1 0 3.195417 -1.126297 0.253838 12 6 0 2.237539 0.784516 0.628727 13 1 0 2.123429 1.169473 1.676967 14 1 0 3.245832 1.133134 0.268530 15 6 0 -0.491040 -0.606205 0.994084 16 1 0 -0.119934 -1.242481 1.801105 17 6 0 -0.465344 0.801115 0.967522 18 1 0 -0.087562 1.453886 1.758861 19 6 0 -1.643629 -1.036516 0.155963 20 6 0 -1.597665 1.241074 0.105493 21 8 0 -2.133623 -2.113663 -0.143360 22 8 0 -2.037108 2.323063 -0.249622 23 8 0 -2.280288 0.104771 -0.371232 --------------------------------------------------------------------- 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 2.506575 1.100651 0.000000 5 C 2.394047 3.394219 1.397444 2.172363 0.000000 6 H 3.395303 4.306946 2.172221 2.509888 1.100644 7 C 2.713528 3.805591 2.394568 3.395980 1.393014 8 H 3.804405 4.887636 3.394567 4.307566 2.166256 9 C 2.520711 3.511493 2.891531 3.987493 2.497160 10 H 3.297441 4.179117 3.838057 4.936289 3.393615 11 H 3.254665 4.210861 3.466633 4.496248 2.981031 12 C 1.490387 2.209335 2.498666 3.477634 2.893809 13 H 2.150977 2.496120 3.390611 4.310309 3.831012 14 H 2.120893 2.591006 2.992216 3.831025 3.484018 15 C 2.911420 3.664052 3.053707 3.872743 2.713579 16 H 3.602770 4.389425 3.895058 4.820735 3.383196 17 C 2.157935 2.558111 2.702854 3.372184 3.045981 18 H 2.396050 2.481206 3.374573 4.046870 3.898547 19 C 3.773767 4.471127 3.413035 3.924267 2.900712 20 C 2.833561 2.970892 2.887172 3.078567 3.386532 21 O 4.850705 5.617982 4.293780 4.740580 3.487320 22 O 3.373965 3.125974 3.453352 3.297281 4.249117 23 O 3.723144 4.129683 3.320094 3.471591 3.307402 6 7 8 9 10 6 H 0.000000 7 C 2.172394 0.000000 8 H 2.507419 1.102328 0.000000 9 C 3.476146 1.491487 2.212516 0.000000 10 H 4.312158 2.152939 2.494131 1.122350 0.000000 11 H 3.820150 2.121113 2.603056 1.126127 1.801101 12 C 3.990156 2.521117 3.511586 1.522818 2.178310 13 H 4.928624 3.287203 4.165497 2.177928 2.288156 14 H 4.516412 3.266339 4.224746 2.170230 2.895800 15 C 3.387373 2.165991 2.562803 2.726020 2.722949 16 H 4.067909 2.402138 2.497835 2.653983 2.220862 17 C 3.861841 2.917395 3.666979 3.102580 3.277469 18 H 4.818849 3.628440 4.414468 3.368478 3.373895 19 C 3.096617 2.826873 2.946907 3.891289 4.036940 20 C 3.886277 3.760745 4.448626 4.320668 4.655375 21 O 3.346821 3.373160 3.101948 4.618682 4.710083 22 O 4.677537 4.828985 5.587272 5.306294 5.712324 23 O 3.449550 3.705829 4.094961 4.674276 4.983470 11 12 13 14 15 11 H 0.000000 12 C 2.170087 0.000000 13 H 2.906031 1.122506 0.000000 14 H 2.260041 1.126025 1.801334 0.000000 15 C 3.795844 3.084272 3.233390 4.185205 0.000000 16 H 3.660476 3.322779 3.296302 4.395533 1.092634 17 C 4.198266 2.724084 2.709381 3.790996 1.407805 18 H 4.438513 2.670460 2.230713 3.665445 2.234201 19 C 4.840869 4.313135 4.622832 5.350410 1.488650 20 C 5.347905 3.897564 4.039950 4.847442 2.329518 21 O 5.434273 5.301190 5.675831 6.296815 2.502856 22 O 6.287358 4.627227 4.727851 5.440024 3.538042 23 O 5.647087 4.676829 4.972065 5.657281 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 2.251791 2.328921 3.345554 0.000000 20 C 3.350647 1.489567 2.249295 2.278613 0.000000 21 O 2.931697 3.537392 4.531249 1.220628 3.406382 22 O 4.538076 2.503639 2.930904 3.406772 1.220621 23 O 3.346829 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 1.313140 -1.357460 0.274339 2 1 0 1.175193 -2.444437 0.152228 3 6 0 0.853901 -0.722816 1.426410 4 1 0 0.364502 -1.296797 2.227950 5 6 0 0.841039 0.674384 1.449155 6 1 0 0.341202 1.212650 2.268819 7 6 0 1.292711 1.355587 0.321129 8 1 0 1.131392 2.442360 0.231526 9 6 0 2.397303 0.782110 -0.500779 10 1 0 2.351469 1.188381 -1.546013 11 1 0 3.368493 1.143831 -0.060199 12 6 0 2.402044 -0.740320 -0.534783 13 1 0 2.342324 -1.099195 -1.596698 14 1 0 3.381837 -1.115223 -0.125658 15 6 0 -0.277169 0.707472 -1.023096 16 1 0 0.150593 1.355134 -1.792123 17 6 0 -0.276617 -0.700322 -1.028552 18 1 0 0.135320 -1.341640 -1.812176 19 6 0 -1.468938 1.139371 -0.242567 20 6 0 -1.464108 -1.139236 -0.243676 21 8 0 -1.957321 2.218112 0.053633 22 8 0 -1.941408 -2.220903 0.059802 23 8 0 -2.154042 -0.001919 0.219923 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2573159 0.8583179 0.6513375 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 468.6409110183 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 -0.005233 -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) = -0.514860691860E-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 0.000006703 0.000505856 -0.000100262 2 1 -0.000139637 0.000037823 -0.000124548 3 6 -0.000011495 -0.000407071 0.000214202 4 1 0.000032126 -0.000027584 0.000033974 5 6 0.000227315 -0.000013452 0.000096958 6 1 -0.000069087 0.000048776 0.000061376 7 6 0.000387856 0.000331666 0.000529859 8 1 0.000058011 0.000039942 -0.000058402 9 6 -0.000379585 -0.000306992 -0.000563814 10 1 0.000031659 -0.000026750 -0.000025063 11 1 -0.000034835 -0.000009629 0.000009964 12 6 0.000058319 -0.000222100 -0.000001236 13 1 0.000111845 0.000045588 0.000007455 14 1 0.000013932 -0.000038833 0.000007738 15 6 0.000085653 -0.000430620 -0.000442912 16 1 -0.000235764 -0.000160503 0.000109974 17 6 -0.000071949 0.000907147 0.000433704 18 1 0.000153929 -0.000027061 -0.000043866 19 6 -0.000308946 -0.000418029 0.000083542 20 6 -0.000036598 0.000292188 -0.000337529 21 8 0.000124185 0.000047829 -0.000165348 22 8 -0.000066378 -0.000113789 0.000150872 23 8 0.000062743 -0.000054402 0.000123362 ------------------------------------------------------------------- Cartesian Forces: Max 0.000907147 RMS 0.000237070 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000740289 RMS 0.000118226 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 0.13608 0.13030 D3 D82 D30 D4 D63 1 -0.13015 -0.12694 0.12446 -0.12116 0.11643 RFO step: Lambda0=1.522192349D-08 Lambda=-3.87593889D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01069951 RMS(Int)= 0.00004639 Iteration 2 RMS(Cart)= 0.00006601 RMS(Int)= 0.00001283 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001283 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 4.08562 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 -0.00110 -0.00108 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 -0.00059 -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 -0.00010 2.09238 A15 1.69232 -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 0.00480 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 2.20211 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 0.01911 D2 -2.95621 -0.00001 0.00000 0.00332 0.00333 -2.95288 D3 -2.72448 -0.00001 0.00000 -0.00006 -0.00007 -2.72454 D4 0.58759 -0.00005 0.00000 -0.00094 -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 0.00125 -1.14956 D7 2.97604 0.00004 0.00000 -0.00787 -0.00787 2.96816 D8 0.81779 0.00000 0.00000 -0.00914 -0.00914 0.80865 D9 -1.19893 0.00000 0.00000 -0.00836 -0.00836 -1.20729 D10 -0.55271 0.00005 0.00000 -0.00458 -0.00458 -0.55729 D11 -2.71096 0.00000 0.00000 -0.00586 -0.00585 -2.71681 D12 1.55551 0.00001 0.00000 -0.00508 -0.00507 1.55044 D13 1.20472 -0.00003 0.00000 -0.00709 -0.00711 1.19761 D14 -0.95353 -0.00008 0.00000 -0.00836 -0.00837 -0.96190 D15 -2.97025 -0.00007 0.00000 -0.00758 -0.00759 -2.97784 D16 -3.13858 -0.00013 0.00000 -0.01555 -0.01554 3.12907 D17 -0.91012 -0.00009 0.00000 -0.01531 -0.01530 -0.92542 D18 1.19522 0.00000 0.00000 -0.01391 -0.01391 1.18131 D19 1.02113 -0.00016 0.00000 -0.01508 -0.01507 1.00606 D20 -3.03360 -0.00012 0.00000 -0.01484 -0.01484 -3.04843 D21 -0.92826 -0.00003 0.00000 -0.01345 -0.01344 -0.94170 D22 -1.09243 0.00012 0.00000 -0.01162 -0.01161 -1.10403 D23 1.13604 0.00016 0.00000 -0.01138 -0.01137 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 -2.97603 -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 0.00435 0.00435 -0.01943 D33 2.72037 -0.00008 0.00000 0.00204 0.00205 2.72242 D34 -1.82845 0.00015 0.00000 0.00662 0.00660 -1.82185 D35 2.73136 0.00007 0.00000 -0.00440 -0.00440 2.72696 D36 -1.53523 0.00003 0.00000 -0.00474 -0.00474 -1.53997 D37 0.57150 0.00003 0.00000 -0.00495 -0.00494 0.56655 D38 -0.79323 -0.00003 0.00000 -0.00731 -0.00731 -0.80054 D39 1.22336 -0.00007 0.00000 -0.00764 -0.00765 1.21572 D40 -2.95310 -0.00006 0.00000 -0.00785 -0.00785 -2.96094 D41 0.97323 0.00006 0.00000 -0.00313 -0.00312 0.97011 D42 2.98982 0.00001 0.00000 -0.00347 -0.00346 2.98637 D43 -1.18663 0.00002 0.00000 -0.00368 -0.00366 -1.19029 D44 3.06864 -0.00009 0.00000 -0.01566 -0.01565 3.05299 D45 -0.98627 -0.00006 0.00000 -0.01563 -0.01563 -1.00190 D46 0.95818 0.00001 0.00000 -0.01347 -0.01347 0.94472 D47 0.94374 -0.00005 0.00000 -0.01277 -0.01277 0.93097 D48 -3.11118 -0.00002 0.00000 -0.01274 -0.01275 -3.12392 D49 -1.16672 0.00005 0.00000 -0.01058 -0.01058 -1.17730 D50 -1.10458 -0.00011 0.00000 -0.01531 -0.01532 -1.11990 D51 1.12369 -0.00008 0.00000 -0.01528 -0.01530 1.10839 D52 3.06814 -0.00001 0.00000 -0.01312 -0.01313 3.05501 D53 -0.01333 0.00002 0.00000 0.00738 0.00739 -0.00594 D54 2.14593 0.00006 0.00000 0.00883 0.00883 2.15476 D55 -2.10557 0.00002 0.00000 0.00769 0.00769 -2.09788 D56 -2.17468 -0.00002 0.00000 0.00660 0.00661 -2.16807 D57 -0.01542 0.00002 0.00000 0.00805 0.00805 -0.00737 D58 2.01626 -0.00002 0.00000 0.00692 0.00692 2.02318 D59 2.07695 0.00000 0.00000 0.00748 0.00749 2.08444 D60 -2.04697 0.00004 0.00000 0.00893 0.00893 -2.03805 D61 -0.01529 0.00000 0.00000 0.00779 0.00779 -0.00750 D62 -0.01953 0.00009 0.00000 0.01689 0.01690 -0.00263 D63 -1.79286 0.00009 0.00000 0.01863 0.01865 -1.77421 D64 1.84952 0.00007 0.00000 0.01244 0.01246 1.86198 D65 1.75189 0.00008 0.00000 0.01890 0.01889 1.77077 D66 -0.02145 0.00008 0.00000 0.02064 0.02064 -0.00081 D67 -2.66225 0.00006 0.00000 0.01445 0.01445 -2.64780 D68 -1.87510 0.00004 0.00000 0.01103 0.01103 -1.86407 D69 2.63475 0.00004 0.00000 0.01278 0.01278 2.64753 D70 -0.00605 0.00001 0.00000 0.00659 0.00659 0.00054 D71 1.21585 -0.00008 0.00000 -0.01474 -0.01471 1.20114 D72 -1.93991 -0.00002 0.00000 -0.00955 -0.00951 -1.94943 D73 -0.42752 -0.00009 0.00000 -0.01820 -0.01820 -0.44572 D74 2.69991 -0.00003 0.00000 -0.01302 -0.01301 2.68690 D75 -3.11560 -0.00009 0.00000 -0.01151 -0.01153 -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 -0.00482 -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 3.11757 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 0.00441 -3.12279 Item Value Threshold Converged? Maximum Force 0.000740 0.000450 NO RMS Force 0.000118 0.000300 YES Maximum Displacement 0.063720 0.001800 NO RMS Displacement 0.010698 0.001200 NO Predicted change in Energy=-1.954341D-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 1.074722 2.491866 -0.174664 3 6 0 0.801680 0.739269 -1.417383 4 1 0 0.365978 1.296979 -2.260320 5 6 0 0.769299 -0.657380 -1.403866 6 1 0 0.307175 -1.210587 -2.235590 7 6 0 1.145020 -1.313708 -0.233754 8 1 0 0.963016 -2.395781 -0.127569 9 6 0 2.208441 -0.733867 0.633967 10 1 0 2.094042 -1.106789 1.686411 11 1 0 3.197179 -1.125106 0.263006 12 6 0 2.240122 0.788857 0.622967 13 1 0 2.133897 1.181283 1.669230 14 1 0 3.246767 1.133462 0.254238 15 6 0 -0.494604 -0.611404 0.988018 16 1 0 -0.134891 -1.254474 1.795255 17 6 0 -0.464846 0.796802 0.972461 18 1 0 -0.078815 1.442644 1.765179 19 6 0 -1.645124 -1.031893 0.141082 20 6 0 -1.597379 1.246856 0.116567 21 8 0 -2.131211 -2.105336 -0.177079 22 8 0 -2.039575 2.332686 -0.222843 23 8 0 -2.280488 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 2.172228 2.506000 1.100645 0.000000 5 C 2.394921 3.394403 1.397090 2.171566 0.000000 6 H 3.395733 4.306356 2.171620 2.508377 1.100618 7 C 2.715309 3.806682 2.394489 3.395521 1.393233 8 H 3.806652 4.889150 3.393846 4.305991 2.165294 9 C 2.521903 3.513482 2.890872 3.986966 2.495946 10 H 3.296080 4.177671 3.835580 4.933659 3.392157 11 H 3.258385 4.216500 3.469585 4.499930 2.981918 12 C 1.490865 2.212377 2.496919 3.476198 2.891881 13 H 2.151785 2.497885 3.390776 4.310486 3.832327 14 H 2.121139 2.597499 2.988002 3.827360 3.477683 15 C 2.915369 3.666728 3.048052 3.864483 2.705674 16 H 3.615655 4.402137 3.895282 4.817517 3.377641 17 C 2.162485 2.561134 2.705319 3.375103 3.047079 18 H 2.398820 2.488877 3.376198 4.052617 3.895157 19 C 3.769543 4.462526 3.398924 3.903192 2.890772 20 C 2.833049 2.962261 2.892427 3.083322 3.396910 21 O 4.841368 5.604665 4.269892 4.706547 3.466199 22 O 3.377227 3.118734 3.469673 3.318236 4.269085 23 O 3.717722 4.116044 3.313541 3.458547 3.310944 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 3.475115 1.489972 2.212007 0.000000 10 H 4.311120 2.151858 2.496246 1.122407 0.000000 11 H 3.821309 2.119834 2.599739 1.126181 1.800924 12 C 3.988158 2.520714 3.512295 1.523093 2.178468 13 H 4.930068 3.290016 4.170711 2.178331 2.288483 14 H 4.509435 3.262533 4.221001 2.170077 2.898037 15 C 3.375428 2.162019 2.559921 2.728883 2.726582 16 H 4.055250 2.399700 2.491031 2.666613 2.236471 17 C 3.862281 2.915627 3.666257 3.099030 3.268224 18 H 4.816095 3.618147 4.404704 3.353861 3.350690 19 C 3.080905 2.829281 2.955463 3.896372 4.046606 20 C 3.898589 3.768285 4.459151 4.321485 4.650875 21 O 3.314177 3.370991 3.108223 4.622910 4.724665 22 O 4.702464 4.841277 5.602056 5.308814 5.706315 23 O 3.453363 3.714465 4.109629 4.678260 4.987156 11 12 13 14 15 11 H 0.000000 12 C 2.169973 0.000000 13 H 2.903009 1.122474 0.000000 14 H 2.259130 1.126077 1.800824 0.000000 15 C 3.797209 3.093981 3.253735 4.192952 0.000000 16 H 3.669770 3.345167 3.331095 4.417305 1.092961 17 C 4.196127 2.727463 2.717862 3.795425 1.408606 18 H 4.425156 2.666375 2.230160 3.665793 2.235167 19 C 4.844734 4.317694 4.638361 5.350904 1.489231 20 C 5.351208 3.897771 4.041965 4.847428 2.329950 21 O 5.435647 5.303298 5.692264 6.292734 2.503551 22 O 6.294122 4.627592 4.724779 5.441613 3.538472 23 O 5.652359 4.677632 4.979112 5.655005 2.360107 16 17 18 19 20 16 H 0.000000 17 C 2.234635 0.000000 18 H 2.697869 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 4.535224 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 1.303763 -1.359198 0.296140 2 1 0 1.153575 -2.446131 0.190926 3 6 0 0.846166 -0.700406 1.435290 4 1 0 0.349432 -1.256606 2.244806 5 6 0 0.845206 0.696684 1.435754 6 1 0 0.347073 1.251769 2.245139 7 6 0 1.303523 1.356111 0.297247 8 1 0 1.151815 2.443018 0.192853 9 6 0 2.403302 0.761224 -0.513070 10 1 0 2.359330 1.147182 -1.566113 11 1 0 3.376776 1.126360 -0.080281 12 6 0 2.400952 -0.761860 -0.517519 13 1 0 2.348027 -1.141264 -1.572602 14 1 0 3.376329 -1.132727 -0.094261 15 6 0 -0.276203 0.703205 -1.026577 16 1 0 0.144456 1.346093 -1.803948 17 6 0 -0.278234 -0.705399 -1.025290 18 1 0 0.139631 -1.351770 -1.801258 19 6 0 -1.465171 1.140958 -0.243931 20 6 0 -1.468828 -1.138420 -0.242530 21 8 0 -1.945563 2.221820 0.057311 22 8 0 -1.953916 -2.217375 0.057982 23 8 0 -2.154684 0.002639 0.218663 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2579134 0.8581055 0.6508657 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 468.6223975497 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 0.004145 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) = -0.515030829005E-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 -0.000000672 -0.000503453 0.000042101 2 1 0.000067308 -0.000004834 0.000038601 3 6 0.000026835 0.000203390 0.000006501 4 1 -0.000004495 0.000004606 -0.000009975 5 6 0.000076458 -0.000008001 0.000020511 6 1 -0.000005182 -0.000016259 0.000003729 7 6 -0.000442625 -0.000071764 -0.000290869 8 1 0.000083078 0.000002442 0.000068579 9 6 0.000237814 0.000193241 0.000156813 10 1 -0.000047836 0.000004367 0.000000499 11 1 0.000018063 0.000004401 0.000027143 12 6 -0.000123943 0.000178133 -0.000026099 13 1 0.000018006 0.000007954 -0.000005758 14 1 -0.000018775 -0.000012011 -0.000035551 15 6 0.000074195 0.000042250 0.000008644 16 1 -0.000006720 -0.000010040 -0.000041932 17 6 0.000042895 0.000070340 0.000034085 18 1 0.000016024 -0.000047488 0.000035948 19 6 0.000074334 0.000054104 -0.000030323 20 6 -0.000006018 -0.000077640 0.000036451 21 8 -0.000023872 -0.000004037 0.000032602 22 8 0.000021274 0.000005354 -0.000044134 23 8 -0.000076148 -0.000015055 -0.000027566 ------------------------------------------------------------------- Cartesian Forces: Max 0.000503453 RMS 0.000109542 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000279848 RMS 0.000042849 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 --- 0.75800 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=2.756404778D-08 Lambda=-8.75784674D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00934460 RMS(Int)= 0.00004279 Iteration 2 RMS(Cart)= 0.00005751 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 0.00034 0.00035 2.64047 R7 2.07987 0.00001 0.00000 0.00009 0.00009 2.07995 R8 2.63283 -0.00005 0.00000 -0.00035 -0.00034 2.63248 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 4.08562 -0.00007 0.00000 -0.00260 -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 2.06534 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 -0.00246 -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 1.87632 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 0.00407 1.74853 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 2.20211 -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 0.01911 -0.00001 0.00000 0.00175 0.00175 0.02085 D2 -2.95288 -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 0.00039 1.82282 D6 -1.14956 -0.00001 0.00000 -0.00042 -0.00041 -1.14997 D7 2.96816 0.00001 0.00000 -0.01367 -0.01368 2.95448 D8 0.80865 0.00000 0.00000 -0.01473 -0.01473 0.79392 D9 -1.20729 0.00000 0.00000 -0.01545 -0.01546 -1.22275 D10 -0.55729 -0.00003 0.00000 -0.01398 -0.01399 -0.57128 D11 -2.71681 -0.00004 0.00000 -0.01504 -0.01504 -2.73185 D12 1.55044 -0.00004 0.00000 -0.01576 -0.01577 1.53467 D13 1.19761 0.00004 0.00000 -0.01064 -0.01065 1.18696 D14 -0.96190 0.00003 0.00000 -0.01170 -0.01170 -0.97361 D15 -2.97784 0.00003 0.00000 -0.01242 -0.01243 -2.99027 D16 3.12907 0.00002 0.00000 -0.00873 -0.00873 3.12034 D17 -0.92542 0.00001 0.00000 -0.00853 -0.00854 -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 -0.00912 -3.05755 D21 -0.94170 0.00007 0.00000 -0.00722 -0.00722 -0.94892 D22 -1.10403 -0.00009 0.00000 -0.01115 -0.01114 -1.11517 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 0.00511 0.00510 2.97693 D26 -0.00129 0.00003 0.00000 0.00546 0.00546 0.00417 D27 -0.00085 0.00001 0.00000 0.00425 0.00424 0.00340 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 -0.00094 1.14960 D32 -0.01943 0.00003 0.00000 0.00168 0.00167 -0.01776 D33 2.72242 0.00002 0.00000 0.00121 0.00122 2.72364 D34 -1.82185 -0.00002 0.00000 -0.00065 -0.00066 -1.82252 D35 2.72696 -0.00001 0.00000 -0.01448 -0.01449 2.71246 D36 -1.53997 0.00001 0.00000 -0.01461 -0.01462 -1.55459 D37 0.56655 0.00000 0.00000 -0.01300 -0.01300 0.55355 D38 -0.80054 0.00000 0.00000 -0.01367 -0.01367 -0.81421 D39 1.21572 0.00001 0.00000 -0.01379 -0.01379 1.20192 D40 -2.96094 0.00001 0.00000 -0.01218 -0.01218 -2.97313 D41 0.97011 -0.00004 0.00000 -0.01461 -0.01461 0.95551 D42 2.98637 -0.00002 0.00000 -0.01474 -0.01473 2.97164 D43 -1.19029 -0.00003 0.00000 -0.01312 -0.01312 -1.20341 D44 3.05299 0.00001 0.00000 -0.01099 -0.01099 3.04201 D45 -1.00190 0.00001 0.00000 -0.00990 -0.00991 -1.01181 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 3.04707 D53 -0.00594 -0.00001 0.00000 0.01774 0.01773 0.01179 D54 2.15476 0.00000 0.00000 0.01889 0.01888 2.17363 D55 -2.09788 0.00001 0.00000 0.01975 0.01975 -2.07813 D56 -2.16807 0.00001 0.00000 0.02040 0.02040 -2.14766 D57 -0.00737 0.00002 0.00000 0.02155 0.02155 0.01418 D58 2.02318 0.00003 0.00000 0.02241 0.02242 2.04560 D59 2.08444 0.00000 0.00000 0.01975 0.01974 2.10418 D60 -2.03805 0.00001 0.00000 0.02089 0.02088 -2.01716 D61 -0.00750 0.00002 0.00000 0.02176 0.02175 0.01426 D62 -0.00263 -0.00002 0.00000 0.01171 0.01170 0.00907 D63 -1.77421 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 0.01083 1.78161 D66 -0.00081 0.00000 0.00000 0.00957 0.00957 0.00876 D67 -2.64780 -0.00001 0.00000 0.00330 0.00329 -2.64451 D68 -1.86407 -0.00002 0.00000 0.00794 0.00793 -1.85614 D69 2.64753 0.00000 0.00000 0.00666 0.00666 2.65419 D70 0.00054 -0.00001 0.00000 0.00038 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 -0.00281 2.68409 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 -1.20390 D78 1.94902 0.00000 0.00000 -0.00173 -0.00175 1.94727 D79 3.12387 0.00003 0.00000 0.00225 0.00226 3.12613 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 -0.00453 -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 -3.12279 -0.00002 0.00000 -0.00263 -0.00264 -3.12543 Item Value Threshold Converged? Maximum Force 0.000280 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.040020 0.001800 NO RMS Displacement 0.009346 0.001200 NO Predicted change in Energy=-4.413048D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.202617 1.398983 -0.262524 2 1 0 1.066185 2.489432 -0.174989 3 6 0 0.797912 0.737069 -1.419301 4 1 0 0.358410 1.292730 -2.261577 5 6 0 0.772041 -0.659890 -1.404745 6 1 0 0.314739 -1.216310 -2.237049 7 6 0 1.147349 -1.313452 -0.233168 8 1 0 0.972288 -2.396449 -0.124978 9 6 0 2.205560 -0.728616 0.640374 10 1 0 2.077453 -1.092159 1.694607 11 1 0 3.196867 -1.126469 0.284184 12 6 0 2.241900 0.793549 0.616565 13 1 0 2.146997 1.195854 1.660051 14 1 0 3.245919 1.131595 0.234483 15 6 0 -0.496148 -0.617931 0.984837 16 1 0 -0.141614 -1.268185 1.788565 17 6 0 -0.462930 0.789873 0.978324 18 1 0 -0.070836 1.429316 1.773084 19 6 0 -1.647279 -1.029310 0.133649 20 6 0 -1.593386 1.249031 0.124857 21 8 0 -2.136225 -2.099391 -0.191382 22 8 0 -2.031087 2.338388 -0.209141 23 8 0 -2.280009 0.123422 -0.372094 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102432 0.000000 3 C 1.392856 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 3.395119 4.306889 2.172063 2.509540 1.100663 7 C 2.713157 3.804195 2.394505 3.395446 1.393051 8 H 3.804901 4.887039 3.394792 4.307197 2.166457 9 C 2.519484 3.509819 2.893435 3.989878 2.498442 10 H 3.286562 4.164835 3.831413 4.928915 3.390714 11 H 3.264021 4.222013 3.482760 4.515558 2.991648 12 C 1.489784 2.210177 2.496606 3.475690 2.891136 13 H 2.151606 2.491761 3.393070 4.311334 3.837612 14 H 2.119811 2.600506 2.980502 3.820208 3.466491 15 C 2.917131 3.666305 3.048032 3.862655 2.705580 16 H 3.623217 4.408402 3.897968 4.817880 3.376687 17 C 2.164431 2.560630 2.709450 3.380004 3.050571 18 H 2.401312 2.492319 3.380126 4.059730 3.895359 19 C 3.765031 4.454176 3.392743 3.892527 2.890715 20 C 2.826690 2.949885 2.892202 3.083259 3.402779 21 O 4.836480 5.595802 4.261743 4.692057 3.464451 22 O 3.367814 3.101141 3.468710 3.318975 4.275122 23 O 3.710490 4.102909 3.308595 3.449447 3.315864 6 7 8 9 10 6 H 0.000000 7 C 2.172145 0.000000 8 H 2.507178 1.102376 0.000000 9 C 3.477444 1.491617 2.210970 0.000000 10 H 4.310510 2.151833 2.496688 1.122489 0.000000 11 H 3.830320 2.122060 2.594034 1.125988 1.800988 12 C 3.987054 2.521814 3.512533 1.522786 2.178328 13 H 4.935899 3.298514 4.179822 2.178706 2.289331 14 H 4.495881 3.255910 4.212565 2.169673 2.905574 15 C 3.375818 2.160641 2.559516 2.725827 2.711474 16 H 4.051731 2.398099 2.485036 2.668090 2.228020 17 C 3.868872 2.912849 3.664666 3.088828 3.241706 18 H 4.819666 3.609958 4.396274 3.334918 3.313479 19 C 3.082969 2.832885 2.966157 3.897634 4.039080 20 C 3.911195 3.769101 4.464820 4.313796 4.628212 21 O 3.312373 3.376581 3.123381 4.628384 4.725099 22 O 4.717117 4.841381 5.607676 5.298808 5.680934 23 O 3.464918 3.718963 4.121681 4.676685 4.973567 11 12 13 14 15 11 H 0.000000 12 C 2.170002 0.000000 13 H 2.896278 1.122372 0.000000 14 H 2.259144 1.126195 1.801112 0.000000 15 C 3.793137 3.102388 3.275966 4.198445 0.000000 16 H 3.664519 3.362361 3.365375 4.432775 1.092933 17 C 4.189071 2.728917 2.727873 3.798109 1.408211 18 H 4.407578 2.662796 2.232949 3.668350 2.234602 19 C 4.847458 4.322237 4.655941 5.350053 1.489582 20 C 5.349290 3.893412 4.043527 4.841971 2.330030 21 O 5.441931 5.309413 5.712481 6.291908 2.503610 22 O 6.291272 4.618088 4.717589 5.431385 3.538565 23 O 5.655890 4.676984 4.987796 5.649799 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 2.250074 2.329288 3.349292 0.000000 20 C 3.348424 1.489014 2.251070 2.278995 0.000000 21 O 2.930796 3.537792 4.536158 1.220568 3.406847 22 O 4.535229 2.503415 2.932271 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 -1.353555 0.305264 2 1 0 1.146935 -2.440388 0.203077 3 6 0 0.842892 -0.688912 1.440392 4 1 0 0.343005 -1.239238 2.251937 5 6 0 0.847342 0.708337 1.433049 6 1 0 0.353693 1.270254 2.240525 7 6 0 1.304592 1.359554 0.289620 8 1 0 1.159041 2.446572 0.178092 9 6 0 2.399805 0.756582 -0.523925 10 1 0 2.341615 1.128031 -1.581574 11 1 0 3.376601 1.131364 -0.107684 12 6 0 2.402623 -0.766113 -0.507510 13 1 0 2.360813 -1.161090 -1.557255 14 1 0 3.375088 -1.127453 -0.069263 15 6 0 -0.278695 0.705419 -1.027073 16 1 0 0.136115 1.351940 -1.804535 17 6 0 -0.275567 -0.702789 -1.027395 18 1 0 0.149046 -1.346502 -1.801738 19 6 0 -1.468982 1.137074 -0.242380 20 6 0 -1.463684 -1.141914 -0.244638 21 8 0 -1.953560 2.215733 0.060052 22 8 0 -1.943115 -2.223312 0.056293 23 8 0 -2.154497 -0.004369 0.218155 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2576515 0.8584849 0.6513306 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 468.6543265682 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 -0.000939 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) = -0.514985075127E-01 A.U. after 14 cycles NFock= 13 Conv=0.33D-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 -0.000306305 0.000746779 -0.000090174 2 1 -0.000028958 0.000036866 -0.000134453 3 6 0.000123571 -0.000089786 0.000102498 4 1 0.000007718 -0.000004713 0.000026730 5 6 -0.000008894 -0.000224956 0.000025738 6 1 -0.000036339 0.000030671 0.000023375 7 6 0.000704701 0.000190905 0.000416754 8 1 -0.000068596 0.000019413 -0.000136728 9 6 -0.000487896 -0.000371987 -0.000286208 10 1 0.000076046 -0.000002826 -0.000009953 11 1 -0.000038890 -0.000000040 -0.000055851 12 6 0.000260928 -0.000344658 0.000057729 13 1 -0.000002277 -0.000035999 0.000022646 14 1 0.000012976 0.000039702 0.000041314 15 6 -0.000311679 -0.000051435 -0.000085939 16 1 0.000067835 0.000014730 0.000029821 17 6 0.000098140 0.000148665 -0.000071203 18 1 -0.000048327 0.000032111 0.000011507 19 6 -0.000085636 -0.000146633 0.000065645 20 6 -0.000043270 0.000026900 0.000013644 21 8 0.000009874 0.000008626 -0.000011901 22 8 0.000002926 -0.000005917 0.000025299 23 8 0.000102353 -0.000016417 0.000019712 ------------------------------------------------------------------- Cartesian Forces: Max 0.000746779 RMS 0.000185127 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000566949 RMS 0.000079205 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 0.00637 0.00861 Eigenvalues --- 0.00910 0.01241 0.01573 0.01765 0.02170 Eigenvalues --- 0.02544 0.03022 0.03088 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 0.09736 0.10321 Eigenvalues --- 0.13528 0.15192 0.16979 0.17401 0.24306 Eigenvalues --- 0.27006 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 0.47768 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 0.12874 D3 D82 D30 D4 D67 1 -0.12666 -0.12551 0.12376 -0.11847 -0.11581 RFO step: Lambda0=1.055990121D-07 Lambda=-1.27726369D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00817336 RMS(Int)= 0.00002933 Iteration 2 RMS(Cart)= 0.00004091 RMS(Int)= 0.00000731 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000731 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 -0.00408 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 2.63248 -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 2.81707 R11 4.08302 0.00017 0.00000 0.00338 0.00337 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 2.06534 0.00004 0.00000 -0.00004 -0.00004 2.06531 R18 2.66113 0.00021 0.00000 0.00054 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 0.00022 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 2.09426 A14 2.09406 0.00003 0.00000 -0.00124 -0.00125 2.09281 A15 1.68922 -0.00008 0.00000 -0.00025 -0.00026 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 1.87632 -0.00008 0.00000 -0.00090 -0.00089 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 -0.00041 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 -0.00026 1.54682 A32 1.87681 -0.00001 0.00000 0.00109 0.00107 1.87788 A33 1.74853 0.00004 0.00000 -0.00356 -0.00355 1.74497 A34 2.20252 -0.00001 0.00000 -0.00074 -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 -0.00031 -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 1.82282 0.00001 0.00000 -0.00113 -0.00113 1.82170 D6 -1.14997 0.00003 0.00000 -0.00031 -0.00030 -1.15027 D7 2.95448 0.00002 0.00000 0.01116 0.01116 2.96564 D8 0.79392 0.00004 0.00000 0.01180 0.01180 0.80572 D9 -1.22275 0.00004 0.00000 0.01225 0.01224 -1.21050 D10 -0.57128 0.00003 0.00000 0.01058 0.01058 -0.56070 D11 -2.73185 0.00005 0.00000 0.01122 0.01122 -2.72063 D12 1.53467 0.00005 0.00000 0.01167 0.01166 1.54634 D13 1.18696 -0.00005 0.00000 0.00893 0.00892 1.19588 D14 -0.97361 -0.00003 0.00000 0.00957 0.00956 -0.96404 D15 -2.99027 -0.00003 0.00000 0.01002 0.01001 -2.98027 D16 3.12034 -0.00005 0.00000 0.00882 0.00882 3.12916 D17 -0.93396 -0.00003 0.00000 0.00834 0.00833 -0.92563 D18 1.17467 -0.00003 0.00000 0.00727 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 0.00881 -3.04874 D21 -0.94892 -0.00008 0.00000 0.00774 0.00774 -0.94118 D22 -1.11517 0.00016 0.00000 0.00989 0.00990 -1.10526 D23 1.11372 0.00018 0.00000 0.00941 0.00942 1.12314 D24 -3.06083 0.00018 0.00000 0.00834 0.00835 -3.05248 D25 2.97693 -0.00006 0.00000 -0.00461 -0.00462 2.97232 D26 0.00417 -0.00006 0.00000 -0.00434 -0.00434 -0.00017 D27 0.00340 -0.00003 0.00000 -0.00375 -0.00375 -0.00036 D28 -2.96937 -0.00004 0.00000 -0.00348 -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 -0.00064 -0.58807 D31 1.14960 0.00004 0.00000 -0.00008 -0.00009 1.14951 D32 -0.01776 -0.00001 0.00000 -0.00097 -0.00097 -0.01873 D33 2.72364 -0.00003 0.00000 -0.00031 -0.00030 2.72333 D34 -1.82252 0.00004 0.00000 0.00025 0.00024 -1.82228 D35 2.71246 0.00003 0.00000 0.01124 0.01123 2.72370 D36 -1.55459 0.00001 0.00000 0.01131 0.01131 -1.54328 D37 0.55355 0.00001 0.00000 0.01016 0.01016 0.56371 D38 -0.81421 0.00000 0.00000 0.01122 0.01122 -0.80300 D39 1.20192 -0.00003 0.00000 0.01129 0.01129 1.21321 D40 -2.97313 -0.00002 0.00000 0.01014 0.01014 -2.96299 D41 0.95551 0.00006 0.00000 0.01128 0.01128 0.96679 D42 2.97164 0.00004 0.00000 0.01135 0.01135 2.98299 D43 -1.20341 0.00004 0.00000 0.01020 0.01020 -1.19321 D44 3.04201 0.00000 0.00000 0.01031 0.01031 3.05232 D45 -1.01181 -0.00002 0.00000 0.00965 0.00965 -1.00216 D46 0.93535 0.00001 0.00000 0.00931 0.00931 0.94465 D47 0.91725 0.00008 0.00000 0.01147 0.01147 0.92872 D48 -3.13656 0.00005 0.00000 0.01081 0.01081 -3.12576 D49 -1.18941 0.00009 0.00000 0.01047 0.01046 -1.17895 D50 -1.12945 0.00004 0.00000 0.00915 0.00915 -1.12030 D51 1.09992 0.00001 0.00000 0.00849 0.00848 1.10841 D52 3.04707 0.00005 0.00000 0.00815 0.00814 3.05522 D53 0.01179 0.00002 0.00000 -0.01381 -0.01381 -0.00203 D54 2.17363 0.00003 0.00000 -0.01447 -0.01448 2.15915 D55 -2.07813 0.00002 0.00000 -0.01503 -0.01503 -2.09316 D56 -2.14766 -0.00003 0.00000 -0.01559 -0.01559 -2.16325 D57 0.01418 -0.00002 0.00000 -0.01626 -0.01626 -0.00207 D58 2.04560 -0.00004 0.00000 -0.01681 -0.01680 2.02880 D59 2.10418 -0.00002 0.00000 -0.01525 -0.01525 2.08892 D60 -2.01716 -0.00001 0.00000 -0.01591 -0.01592 -2.03308 D61 0.01426 -0.00002 0.00000 -0.01646 -0.01646 -0.00221 D62 0.00907 0.00005 0.00000 -0.01120 -0.01121 -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 0.00013 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 0.00231 -0.44420 D74 2.68409 0.00001 0.00000 0.00348 0.00348 2.68757 D75 -3.12628 -0.00001 0.00000 0.00012 0.00011 -3.12616 D76 0.00432 0.00000 0.00000 0.00128 0.00128 0.00560 D77 -1.20390 0.00000 0.00000 0.00271 0.00270 -1.20121 D78 1.94727 0.00000 0.00000 0.00293 0.00291 1.95018 D79 3.12613 -0.00002 0.00000 0.00103 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 0.44589 D82 -2.69190 0.00001 0.00000 0.00599 0.00599 -2.68592 D83 -0.00801 -0.00002 0.00000 -0.00049 -0.00049 -0.00850 D84 3.12488 -0.00001 0.00000 0.00043 0.00044 3.12531 D85 0.00859 0.00003 0.00000 -0.00044 -0.00045 0.00814 D86 -3.12543 0.00003 0.00000 -0.00027 -0.00027 -3.12570 Item Value Threshold Converged? Maximum Force 0.000567 0.000450 NO RMS Force 0.000079 0.000300 YES Maximum Displacement 0.031543 0.001800 NO RMS Displacement 0.008173 0.001200 NO Predicted change in Energy=-6.377953D-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 1.073878 2.491123 -0.173261 3 6 0 0.801269 0.739822 -1.417843 4 1 0 0.364998 1.297841 -2.260266 5 6 0 0.770025 -0.657036 -1.405016 6 1 0 0.308601 -1.210361 -2.237072 7 6 0 1.145213 -1.313477 -0.234968 8 1 0 0.964691 -2.395691 -0.128159 9 6 0 2.207564 -0.733107 0.635001 10 1 0 2.089459 -1.104761 1.687498 11 1 0 3.196974 -1.125711 0.267492 12 6 0 2.240389 0.789416 0.622163 13 1 0 2.136615 1.183513 1.668006 14 1 0 3.246502 1.132715 0.250643 15 6 0 -0.494558 -0.612106 0.987864 16 1 0 -0.134433 -1.256325 1.793938 17 6 0 -0.464644 0.795990 0.973246 18 1 0 -0.078172 1.440877 1.766503 19 6 0 -1.645674 -1.031943 0.141441 20 6 0 -1.596830 1.246594 0.117094 21 8 0 -2.132470 -2.105178 -0.176354 22 8 0 -2.037072 2.332669 -0.224105 23 8 0 -2.281330 0.116138 -0.371427 --------------------------------------------------------------------- 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 4.888242 3.394324 4.306703 2.165914 9 C 2.520869 3.512006 2.891600 3.987777 2.496793 10 H 3.293492 4.174232 3.834718 4.932657 3.391903 11 H 3.259246 4.217024 3.472746 4.503693 2.984463 12 C 1.490389 2.211166 2.497028 3.476202 2.891997 13 H 2.151702 2.495901 3.391530 4.310803 3.833883 14 H 2.120562 2.597165 2.986198 3.825571 3.475249 15 C 2.914870 3.665820 3.048656 3.864853 2.706855 16 H 3.615281 4.401506 3.895596 4.817651 3.377943 17 C 2.162270 2.560274 2.706103 3.375761 3.048249 18 H 2.399143 2.488558 3.377122 4.053607 3.896051 19 C 3.769108 4.461725 3.399712 3.903703 2.892695 20 C 2.831945 2.960716 2.892011 3.082732 3.397444 21 O 4.841211 5.604164 4.271082 4.707502 3.468603 22 O 3.374425 3.115397 3.466749 3.314628 4.267631 23 O 3.717597 4.115488 3.314571 3.459362 3.313137 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 1.490727 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 3.292286 4.172568 2.178432 2.288843 14 H 4.506662 3.261149 4.218982 2.169889 2.899931 15 C 3.376861 2.162426 2.560486 2.727749 2.722010 16 H 4.055543 2.399420 2.490117 2.664927 2.231590 17 C 3.863870 2.915694 3.666459 3.097295 3.262890 18 H 4.817393 3.617876 4.404153 3.351282 3.344419 19 C 3.083561 2.830193 2.957447 3.896196 4.043119 20 C 3.899922 3.767852 4.459572 4.319821 4.645833 21 O 3.317542 3.372451 3.111129 4.623501 4.722230 22 O 4.701838 4.839570 5.601533 5.306032 5.700738 23 O 3.456584 3.715322 4.111584 4.678064 4.983329 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 3.796068 3.094824 3.257286 4.193260 0.000000 16 H 3.666792 3.346325 3.335615 4.418144 1.092914 17 C 4.195052 2.727729 2.720186 3.795806 1.408490 18 H 4.422780 2.666391 2.231864 3.666913 2.234815 19 C 4.845195 4.318556 4.641590 5.350800 1.489216 20 C 5.350795 3.897225 4.043257 4.846511 2.329810 21 O 5.436849 5.304545 5.695809 6.292823 2.503482 22 O 6.292638 4.625416 4.724438 5.438881 3.538350 23 O 5.653514 4.678298 4.981649 5.654851 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 2.250542 2.329822 3.348541 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 3.343589 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 1.304461 -1.357423 0.295103 2 1 0 1.155060 -2.444385 0.188109 3 6 0 0.846592 -0.700864 1.435241 4 1 0 0.349957 -1.258196 2.244024 5 6 0 0.845473 0.696400 1.437140 6 1 0 0.347662 1.250744 2.247254 7 6 0 1.302462 1.356915 0.298907 8 1 0 1.151277 2.443852 0.194531 9 6 0 2.401689 0.762929 -0.514203 10 1 0 2.353464 1.148171 -1.567336 11 1 0 3.375812 1.130118 -0.084797 12 6 0 2.401749 -0.759997 -0.517485 13 1 0 2.351367 -1.140666 -1.572200 14 1 0 3.376865 -1.128903 -0.091807 15 6 0 -0.276969 0.704176 -1.026014 16 1 0 0.143341 1.348945 -1.801948 17 6 0 -0.277519 -0.704314 -1.026335 18 1 0 0.141284 -1.348982 -1.803191 19 6 0 -1.466773 1.139844 -0.243503 20 6 0 -1.467266 -1.139347 -0.243306 21 8 0 -1.948776 2.219939 0.057936 22 8 0 -1.949490 -2.219190 0.058665 23 8 0 -2.155420 0.000424 0.217661 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578018 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 468.6229199958 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 0.000437 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) = -0.515045244381E-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 -0.000116635 0.000119966 -0.000033189 2 1 0.000005553 0.000009039 -0.000035673 3 6 0.000033871 -0.000051390 0.000030873 4 1 0.000006708 -0.000002134 0.000006264 5 6 -0.000010028 -0.000018491 0.000041354 6 1 0.000007567 0.000008498 -0.000003038 7 6 0.000093887 0.000096644 0.000087815 8 1 0.000010480 0.000001841 -0.000029773 9 6 -0.000084783 -0.000085642 -0.000076104 10 1 0.000000641 0.000005235 -0.000002046 11 1 -0.000007072 -0.000006528 -0.000001038 12 6 0.000060774 -0.000057300 0.000016670 13 1 0.000004163 -0.000002186 0.000003194 14 1 0.000000375 0.000004045 -0.000001877 15 6 -0.000033695 -0.000011748 -0.000023942 16 1 -0.000006074 0.000002546 0.000012057 17 6 0.000011329 -0.000019822 0.000008589 18 1 0.000012136 0.000003725 -0.000001941 19 6 0.000000196 -0.000016157 -0.000009720 20 6 0.000001537 0.000021333 -0.000006759 21 8 -0.000007837 0.000000801 0.000012466 22 8 -0.000011761 0.000000734 0.000019369 23 8 0.000028666 -0.000003009 -0.000013550 ------------------------------------------------------------------- Cartesian Forces: Max 0.000119966 RMS 0.000037613 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000128552 RMS 0.000016254 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 --- -0.08478 0.00090 0.00343 0.00824 0.00872 Eigenvalues --- 0.00899 0.01236 0.01589 0.01722 0.02072 Eigenvalues --- 0.02543 0.02997 0.03083 0.03280 0.03568 Eigenvalues --- 0.03601 0.03665 0.03773 0.03870 0.03986 Eigenvalues --- 0.04159 0.04248 0.04400 0.04812 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 0.57945 0.54844 0.17587 0.12713 0.12633 D3 D30 D82 D63 D4 1 -0.12569 0.12148 -0.12018 0.11931 -0.11678 RFO step: Lambda0=1.780366375D-09 Lambda=-8.04205862D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00190213 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 -0.00012 -0.00012 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 2.81707 -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 2.09426 -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 -0.00067 -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 -2.95355 D3 -2.72376 -0.00001 0.00000 0.00068 0.00068 -2.72308 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 -1.21050 0.00001 0.00000 -0.00233 -0.00233 -1.21283 D10 -0.56070 0.00000 0.00000 -0.00309 -0.00308 -0.56379 D11 -2.72063 0.00000 0.00000 -0.00316 -0.00316 -2.72379 D12 1.54634 0.00000 0.00000 -0.00315 -0.00315 1.54319 D13 1.19588 -0.00001 0.00000 -0.00291 -0.00291 1.19297 D14 -0.96404 -0.00001 0.00000 -0.00298 -0.00298 -0.96703 D15 -2.98027 -0.00001 0.00000 -0.00297 -0.00297 -2.98324 D16 3.12916 -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 -1.10526 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 2.72034 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 0.96679 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 -0.00262 -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 -1.00437 D46 0.94465 0.00000 0.00000 -0.00191 -0.00191 0.94274 D47 0.92872 0.00001 0.00000 -0.00123 -0.00123 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 -1.18021 D50 -1.12030 0.00001 0.00000 -0.00147 -0.00147 -1.12177 D51 1.10841 0.00001 0.00000 -0.00181 -0.00181 1.10660 D52 3.05522 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 -2.15899 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 2.08892 0.00000 0.00000 0.00450 0.00450 2.09342 D60 -2.03308 0.00000 0.00000 0.00460 0.00460 -2.02848 D61 -0.00221 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 -0.00046 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 2.64785 D70 -0.00057 0.00000 0.00000 0.00031 0.00031 -0.00026 D71 1.20211 0.00001 0.00000 0.00132 0.00132 1.20343 D72 -1.94931 0.00001 0.00000 0.00056 0.00056 -1.94875 D73 -0.44420 0.00000 0.00000 0.00086 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 0.44589 -0.00001 0.00000 -0.00120 -0.00120 0.44469 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 -0.00148 -0.00148 3.12384 D85 0.00814 0.00001 0.00000 0.00107 0.00107 0.00921 D86 -3.12570 0.00001 0.00000 0.00114 0.00114 -3.12456 Item Value Threshold Converged? Maximum Force 0.000129 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=-4.011630D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.204570 1.400467 -0.259955 2 1 0 1.071815 2.491386 -0.173688 3 6 0 0.800590 0.739344 -1.417727 4 1 0 0.363650 1.296677 -2.260250 5 6 0 0.770851 -0.657495 -1.404678 6 1 0 0.310683 -1.211283 -2.237117 7 6 0 1.146424 -1.313506 -0.234597 8 1 0 0.966977 -2.396001 -0.128557 9 6 0 2.207118 -0.732410 0.636232 10 1 0 2.086666 -1.101922 1.689244 11 1 0 3.197069 -1.126366 0.271634 12 6 0 2.240946 0.790133 0.620779 13 1 0 2.139919 1.185963 1.666212 14 1 0 3.246342 1.132147 0.246157 15 6 0 -0.495307 -0.613438 0.987168 16 1 0 -0.136052 -1.258712 1.792792 17 6 0 -0.464338 0.794627 0.974084 18 1 0 -0.077067 1.438304 1.767966 19 6 0 -1.646477 -1.031499 0.139956 20 6 0 -1.596180 1.247088 0.118455 21 8 0 -2.134571 -2.103965 -0.178409 22 8 0 -2.036072 2.333893 -0.220867 23 8 0 -2.280832 0.117648 -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 2.394516 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 3.292328 4.172805 3.833735 4.931588 3.391348 11 H 3.261522 4.219378 3.475331 4.506644 2.986034 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 2.598532 2.984042 3.823488 3.472194 15 C 2.915597 3.666523 3.048424 3.864204 2.706664 16 H 3.616942 4.403319 3.895761 4.817350 3.377536 17 C 2.162209 2.560496 2.706263 3.376172 3.048420 18 H 2.399268 2.489766 3.377494 4.054727 3.895768 19 C 3.768667 4.460740 3.398588 3.901539 2.892966 20 C 2.830357 2.958348 2.891741 3.082472 3.398560 21 O 4.841235 5.603409 4.270303 4.705267 3.469509 22 O 3.372621 3.112233 3.467234 3.315655 4.269500 23 O 3.715676 4.112698 3.312823 3.456608 3.313553 6 7 8 9 10 6 H 0.000000 7 C 2.172326 0.000000 8 H 2.506054 1.102379 0.000000 9 C 3.475906 1.490332 2.211422 0.000000 10 H 4.310729 2.151740 2.496546 1.122446 0.000000 11 H 3.825215 2.120481 2.597198 1.126116 1.800892 12 C 3.987374 2.520901 3.512257 1.522996 2.178369 13 H 4.932431 3.293547 4.174621 2.178424 2.288621 14 H 4.502933 3.259141 4.217078 2.169957 2.901451 15 C 3.376842 2.162888 2.561377 2.727712 2.719947 16 H 4.054872 2.399594 2.490317 2.665534 2.230645 17 C 3.864732 2.915423 3.666687 3.095588 3.258216 18 H 4.817817 3.616580 4.403263 3.348182 3.337767 19 C 3.084360 2.831980 2.960424 3.896914 4.042475 20 C 3.902363 3.768708 4.461265 4.318747 4.642045 21 O 3.318799 3.375338 3.115666 4.625481 4.723458 22 O 4.705402 4.840660 5.603457 5.304856 5.696518 23 O 3.458314 3.716614 4.114129 4.677737 4.981158 11 12 13 14 15 11 H 0.000000 12 C 2.170033 0.000000 13 H 2.899877 1.122416 0.000000 14 H 2.259194 1.126116 1.801007 0.000000 15 C 3.795883 3.096987 3.262416 4.194771 0.000000 16 H 3.666215 3.349850 3.342529 4.421411 1.092920 17 C 4.193991 2.728261 2.722928 3.796439 1.408466 18 H 4.420013 2.666336 2.233620 3.668063 2.234774 19 C 4.846264 4.319906 4.645792 5.350918 1.489207 20 C 5.350887 3.896751 4.044468 4.845569 2.329837 21 O 5.439175 5.306567 5.700659 6.293402 2.503484 22 O 6.292990 4.624332 4.724162 5.437482 3.538370 23 O 5.654157 4.678110 4.983919 5.653426 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 3.348793 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 1.303463 -1.357188 0.296422 2 1 0 1.153214 -2.444112 0.190629 3 6 0 0.846133 -0.698761 1.435739 4 1 0 0.348929 -1.254691 2.245129 5 6 0 0.846432 0.698455 1.436232 6 1 0 0.349876 1.253935 2.246333 7 6 0 1.303680 1.357527 0.297352 8 1 0 1.153447 2.444608 0.192830 9 6 0 2.401278 0.762195 -0.516249 10 1 0 2.350601 1.144388 -1.570404 11 1 0 3.376142 1.131211 -0.090099 12 6 0 2.402290 -0.760801 -0.515476 13 1 0 2.354548 -1.144230 -1.569288 14 1 0 3.376588 -1.127980 -0.086455 15 6 0 -0.277783 0.704805 -1.025908 16 1 0 0.141561 1.349967 -1.802046 17 6 0 -0.277091 -0.703661 -1.026415 18 1 0 0.142567 -1.347809 -1.803273 19 6 0 -1.467704 1.139322 -0.242953 20 6 0 -1.466423 -1.139921 -0.243437 21 8 0 -1.951108 2.218912 0.058018 22 8 0 -1.948108 -2.220242 0.057688 23 8 0 -2.154924 -0.000811 0.218644 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577853 0.8580341 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 468.6157725469 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 0.000247 -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) = -0.515045892250E-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 0.000099694 -0.000163093 0.000022256 2 1 0.000016527 -0.000009679 0.000000434 3 6 0.000007774 0.000090784 0.000030216 4 1 -0.000006111 0.000002249 -0.000002144 5 6 0.000021469 -0.000024094 -0.000012782 6 1 -0.000014713 -0.000007254 0.000010097 7 6 -0.000116875 -0.000076579 -0.000092076 8 1 0.000004355 0.000002318 0.000021041 9 6 0.000066369 0.000089042 0.000064246 10 1 0.000005728 -0.000008191 0.000000498 11 1 0.000006047 0.000010022 -0.000004688 12 6 -0.000084134 0.000084523 -0.000045677 13 1 -0.000005672 -0.000003086 -0.000002429 14 1 -0.000003360 0.000003468 0.000006931 15 6 -0.000002358 0.000023495 0.000004462 16 1 0.000000115 -0.000009936 -0.000007048 17 6 -0.000017973 0.000013554 0.000027886 18 1 0.000011060 -0.000006073 -0.000017567 19 6 -0.000003567 0.000006739 0.000006399 20 6 0.000014338 -0.000006912 -0.000007599 21 8 0.000009458 -0.000001703 -0.000014084 22 8 -0.000007059 -0.000002173 0.000009134 23 8 -0.000001112 -0.000007422 0.000002494 ------------------------------------------------------------------- Cartesian Forces: Max 0.000163093 RMS 0.000040510 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000124454 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 0.05786 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 --- 0.41378 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 0.57748 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=7.865715836D-09 Lambda=-4.44752110D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00059780 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 0.00002 0.00002 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 -2.95355 0.00000 0.00000 0.00008 0.00007 -2.95347 D3 -2.72308 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 0.00097 0.00097 2.96435 D8 0.80338 0.00000 0.00000 0.00102 0.00102 0.80439 D9 -1.21283 0.00000 0.00000 0.00101 0.00101 -1.21182 D10 -0.56379 0.00000 0.00000 0.00120 0.00120 -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 -2.98205 D16 3.12695 0.00000 0.00000 -0.00009 -0.00009 3.12686 D17 -0.92767 0.00000 0.00000 -0.00011 -0.00011 -0.92777 D18 1.17999 0.00001 0.00000 -0.00003 -0.00003 1.17996 D19 1.00352 0.00002 0.00000 0.00016 0.00016 1.00369 D20 -3.05109 0.00002 0.00000 0.00015 0.00015 -3.05095 D21 -0.94344 0.00002 0.00000 0.00022 0.00022 -0.94321 D22 -1.10671 -0.00003 0.00000 -0.00041 -0.00040 -1.10712 D23 1.12185 -0.00003 0.00000 -0.00042 -0.00042 1.12143 D24 -3.05368 -0.00003 0.00000 -0.00035 -0.00035 -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 2.72034 0.00000 0.00000 0.00132 0.00132 2.72165 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 0.00112 0.00112 -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 0.00109 0.00109 2.98128 D43 -1.19582 0.00000 0.00000 0.00100 0.00100 -1.19482 D44 3.05044 0.00000 0.00000 -0.00019 -0.00019 3.05025 D45 -1.00437 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 -1.18021 -0.00001 0.00000 -0.00043 -0.00043 -1.18065 D50 -1.12177 -0.00002 0.00000 -0.00037 -0.00037 -1.12215 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 -0.00168 -0.00168 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 -2.15899 -0.00001 0.00000 -0.00163 -0.00163 -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 2.09342 0.00000 0.00000 -0.00176 -0.00176 2.09166 D60 -2.02848 0.00000 0.00000 -0.00176 -0.00176 -2.03023 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 0.00021 0.00021 -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 -0.00046 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 2.64785 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 -0.00025 -0.00025 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 0.44469 -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 0.00921 0.00000 0.00000 0.00009 0.00009 0.00930 D86 -3.12456 0.00000 0.00000 0.00034 0.00034 -3.12422 Item Value Threshold Converged? Maximum Force 0.000124 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.002762 0.001800 NO RMS Displacement 0.000598 0.001200 YES Predicted change in Energy=-2.184456D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.204907 1.400110 -0.260210 2 1 0 1.072389 2.491107 -0.174285 3 6 0 0.800683 0.739046 -1.417892 4 1 0 0.363922 1.296418 -2.260485 5 6 0 0.770437 -0.657790 -1.404609 6 1 0 0.309668 -1.211675 -2.236651 7 6 0 1.145960 -1.313607 -0.234356 8 1 0 0.966449 -2.396017 -0.127718 9 6 0 2.207314 -0.732349 0.635965 10 1 0 2.087786 -1.102457 1.688861 11 1 0 3.197093 -1.125754 0.270315 12 6 0 2.240637 0.790181 0.621116 13 1 0 2.138568 1.185608 1.666614 14 1 0 3.246282 1.132710 0.247619 15 6 0 -0.495117 -0.613203 0.987168 16 1 0 -0.136084 -1.258501 1.792883 17 6 0 -0.464281 0.794883 0.974120 18 1 0 -0.076850 1.438606 1.767839 19 6 0 -1.646076 -1.031342 0.139663 20 6 0 -1.596199 1.247236 0.118597 21 8 0 -2.133634 -2.103879 -0.179301 22 8 0 -2.036527 2.334000 -0.220292 23 8 0 -2.280604 0.117744 -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 2.172351 2.506280 1.100630 0.000000 5 C 2.394444 3.394175 1.397226 2.171797 0.000000 6 H 3.395466 4.306471 2.171814 2.508793 1.100632 7 C 2.714480 3.805900 2.394444 3.395440 1.393057 8 H 3.805916 4.888494 3.394208 4.306484 2.165711 9 C 2.520978 3.512154 2.891703 3.987908 2.496822 10 H 3.292597 4.173254 3.834017 4.931900 3.391563 11 H 3.260407 4.218261 3.474235 4.505411 2.985469 12 C 1.490465 2.211474 2.496725 3.475911 2.891655 13 H 2.151833 2.495991 3.391685 4.310887 3.834359 14 H 2.120520 2.597894 2.984938 3.824315 3.473551 15 C 2.915384 3.666441 3.048277 3.864175 2.706329 16 H 3.616858 4.403376 3.895742 4.817407 3.377364 17 C 2.162420 2.560736 2.706469 3.376407 3.048465 18 H 2.399452 2.490051 3.377622 4.054861 3.895793 19 C 3.768283 4.460523 3.398070 3.901188 2.892032 20 C 2.830735 2.958777 2.892075 3.082941 3.398565 21 O 4.840490 5.602902 4.269256 4.704373 3.467878 22 O 3.373520 3.113223 3.468124 3.316794 4.269948 23 O 3.715619 4.112741 3.312636 3.456579 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 3.476024 1.490568 2.211504 0.000000 10 H 4.310833 2.151833 2.496128 1.122433 0.000000 11 H 3.824851 2.120644 2.597647 1.126113 1.800938 12 C 3.987844 2.521125 3.512287 1.522966 2.178421 13 H 4.932273 3.293180 4.173910 2.178422 2.288737 14 H 4.504603 3.260080 4.217870 2.169957 2.900907 15 C 3.376219 2.162365 2.560776 2.727760 2.720869 16 H 4.054384 2.399243 2.489625 2.665860 2.231763 17 C 3.864495 2.915308 3.666452 3.095837 3.259417 18 H 4.817606 3.616452 4.402947 3.348371 3.338995 19 C 3.082908 2.831082 2.959580 3.896707 4.043117 20 C 3.902021 3.768545 4.461068 4.318928 4.643117 21 O 3.316389 3.373914 3.114244 4.624888 4.723691 22 O 4.705544 4.840812 5.603525 5.305267 5.697724 23 O 3.457250 3.716066 4.113658 4.677683 4.981989 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 3.795919 3.096422 3.260930 4.194426 0.000000 16 H 3.666866 3.349467 3.341205 4.421100 1.092928 17 C 4.194025 2.727859 2.721587 3.796078 1.408483 18 H 4.420093 2.665740 2.232113 3.667130 2.234797 19 C 4.845851 4.319291 4.644348 5.350695 1.489232 20 C 5.350678 3.896503 4.043345 4.845553 2.329814 21 O 5.438339 5.305704 5.699108 6.292954 2.503498 22 O 6.292962 4.624443 4.723413 5.437840 3.538348 23 O 5.653711 4.677683 4.982639 5.653403 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 4.535518 1.220568 3.406986 22 O 4.535484 2.503489 2.931677 3.406985 1.220569 23 O 3.343822 2.360182 3.343878 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 1.303298 -1.357105 0.297310 2 1 0 1.152939 -2.444112 0.192295 3 6 0 0.845834 -0.698134 1.436219 4 1 0 0.348566 -1.253629 2.245871 5 6 0 0.846069 0.699092 1.435887 6 1 0 0.349041 1.255164 2.245293 7 6 0 1.303571 1.357375 0.296605 8 1 0 1.153648 2.444382 0.191032 9 6 0 2.401680 0.761199 -0.516122 10 1 0 2.352136 1.143559 -1.570258 11 1 0 3.376376 1.129531 -0.089004 12 6 0 2.401756 -0.761767 -0.515369 13 1 0 2.352958 -1.145178 -1.569153 14 1 0 3.376210 -1.129583 -0.087233 15 6 0 -0.277350 0.704255 -1.026249 16 1 0 0.142040 1.349004 -1.802716 17 6 0 -0.277221 -0.704229 -1.026235 18 1 0 0.142454 -1.348869 -1.802628 19 6 0 -1.467008 1.139521 -0.243263 20 6 0 -1.466819 -1.139700 -0.243290 21 8 0 -1.949605 2.219433 0.057863 22 8 0 -1.949270 -2.219697 0.057770 23 8 0 -2.154779 -0.000150 0.218559 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578029 0.8581374 0.6509804 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 468.6258128474 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 0.000164 0.000034 0.000161 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) = -0.515047872991E-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 -0.000044136 0.000030941 -0.000029869 2 1 0.000005109 0.000001798 -0.000000886 3 6 0.000014128 0.000015064 0.000006061 4 1 -0.000001267 0.000002031 0.000001643 5 6 0.000004066 -0.000021722 0.000008158 6 1 -0.000000276 0.000001124 -0.000000773 7 6 0.000015831 0.000016126 0.000015622 8 1 0.000002336 -0.000000379 -0.000004670 9 6 -0.000012845 -0.000017434 -0.000010215 10 1 0.000003674 0.000001059 0.000000024 11 1 -0.000002648 -0.000001264 -0.000002940 12 6 0.000023816 -0.000024433 0.000015552 13 1 -0.000001597 -0.000000545 0.000000829 14 1 0.000001436 0.000000357 0.000001346 15 6 -0.000003086 -0.000007053 0.000004675 16 1 0.000001378 0.000000604 0.000003263 17 6 -0.000000795 -0.000004402 -0.000007639 18 1 0.000002646 0.000005161 -0.000000521 19 6 -0.000000767 -0.000004303 -0.000002271 20 6 -0.000004391 0.000006950 0.000004320 21 8 0.000000066 -0.000001078 -0.000000130 22 8 0.000001376 0.000001193 -0.000002279 23 8 -0.000004054 0.000000202 0.000000699 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044136 RMS 0.000010768 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000037289 RMS 0.000004661 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 --- -0.08528 -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 0.05776 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 -0.11594 RFO step: Lambda0=3.329629211D-10 Lambda=-1.99668901D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06614884 RMS(Int)= 0.00247205 Iteration 2 RMS(Cart)= 0.00315079 RMS(Int)= 0.00057798 Iteration 3 RMS(Cart)= 0.00000536 RMS(Int)= 0.00057797 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00057797 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 -0.00243 2.63008 R3 2.81657 0.00004 0.00000 0.02027 0.02030 2.83687 R4 4.08638 0.00000 0.00000 0.00949 0.00942 4.09580 R5 2.07989 0.00000 0.00000 0.00030 0.00030 2.08019 R6 2.64038 0.00002 0.00000 -0.00054 -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 2.63386 R9 2.08317 0.00000 0.00000 0.00115 0.00115 2.08431 R10 2.81677 -0.00002 0.00000 -0.01373 -0.01371 2.80305 R11 4.08628 0.00001 0.00000 0.00221 0.00206 4.08834 R12 2.12109 0.00000 0.00000 -0.00155 -0.00155 2.11954 R13 2.12805 0.00000 0.00000 0.00177 0.00177 2.12981 R14 2.87799 0.00000 0.00000 -0.00019 -0.00013 2.87786 R15 2.12108 0.00000 0.00000 0.00121 0.00121 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 2.06499 R18 2.66165 0.00001 0.00000 -0.00151 -0.00220 2.65944 R19 2.81424 0.00000 0.00000 0.00018 0.00009 2.81433 R20 2.06532 0.00000 0.00000 0.00140 0.00140 2.06672 R21 2.81422 0.00000 0.00000 0.00152 0.00142 2.81564 R22 2.30654 0.00000 0.00000 0.00025 0.00025 2.30679 R23 2.66254 0.00000 0.00000 0.00034 0.00060 2.66315 R24 2.30654 0.00000 0.00000 -0.00019 -0.00019 2.30635 R25 2.66255 0.00000 0.00000 0.00042 0.00068 2.66323 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 0.01430 0.01444 1.72541 A4 2.09306 -0.00001 0.00000 0.00717 0.00597 2.09903 A5 1.68863 0.00000 0.00000 -0.00946 -0.00917 1.67946 A6 1.65524 0.00000 0.00000 -0.02303 -0.02360 1.63164 A7 2.10719 0.00000 0.00000 -0.00517 -0.00481 2.10237 A8 2.06325 0.00000 0.00000 0.00436 0.00365 2.06690 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 -0.00079 -0.00154 2.06172 A12 2.10714 0.00000 0.00000 0.00534 0.00568 2.11282 A13 2.09396 0.00000 0.00000 -0.00341 -0.00325 2.09071 A14 2.09308 0.00000 0.00000 -0.00966 -0.01065 2.08243 A15 1.68855 0.00000 0.00000 0.00556 0.00583 1.69439 A16 2.02903 0.00000 0.00000 0.00737 0.00815 2.03718 A17 1.71107 0.00000 0.00000 -0.01097 -0.01081 1.70026 A18 1.65514 0.00000 0.00000 0.02019 0.01961 1.67475 A19 1.92123 0.00000 0.00000 0.01326 0.01436 1.93559 A20 1.87551 0.00000 0.00000 -0.01116 -0.01024 1.86527 A21 1.98202 0.00000 0.00000 -0.00460 -0.00797 1.97406 A22 1.85771 0.00000 0.00000 0.00181 0.00135 1.85905 A23 1.91890 0.00000 0.00000 0.00072 0.00182 1.92072 A24 1.90377 0.00000 0.00000 -0.00003 0.00075 1.90452 A25 1.98195 0.00000 0.00000 0.00645 0.00309 1.98503 A26 1.92136 0.00000 0.00000 -0.01270 -0.01166 1.90969 A27 1.87546 0.00000 0.00000 0.00673 0.00771 1.88317 A28 1.91891 0.00000 0.00000 -0.00188 -0.00089 1.91802 A29 1.90377 0.00000 0.00000 0.00200 0.00293 1.90670 A30 1.85770 0.00000 0.00000 -0.00068 -0.00115 1.85655 A31 1.54669 0.00000 0.00000 0.01419 0.01461 1.56130 A32 1.87755 0.00000 0.00000 0.00952 0.00829 1.88584 A33 1.74580 0.00000 0.00000 -0.03555 -0.03488 1.71092 A34 2.20173 0.00000 0.00000 -0.00173 -0.00206 2.19968 A35 2.10325 0.00000 0.00000 0.00542 0.00555 2.10880 A36 1.86747 0.00000 0.00000 0.00045 0.00067 1.86815 A37 1.87758 0.00000 0.00000 -0.00820 -0.00943 1.86814 A38 1.54685 0.00000 0.00000 -0.01324 -0.01275 1.53410 A39 1.74546 0.00000 0.00000 0.03229 0.03293 1.77839 A40 2.20168 0.00000 0.00000 0.00343 0.00310 2.20479 A41 1.86748 0.00000 0.00000 -0.00002 0.00024 1.86772 A42 2.10335 0.00000 0.00000 -0.00733 -0.00723 2.09612 A43 2.35203 0.00000 0.00000 -0.00098 -0.00085 2.35119 A44 1.90272 0.00000 0.00000 0.00009 -0.00019 1.90254 A45 2.02839 0.00000 0.00000 0.00088 0.00102 2.02941 A46 2.35203 0.00000 0.00000 0.00012 0.00027 2.35230 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 -0.00029 -0.00020 1.88412 D1 0.01862 0.00000 0.00000 -0.00926 -0.00925 0.00938 D2 -2.95347 0.00000 0.00000 -0.00557 -0.00557 -2.95904 D3 -2.72330 0.00000 0.00000 -0.02732 -0.02774 -2.75105 D4 0.58779 0.00000 0.00000 -0.02364 -0.02406 0.56373 D5 1.82218 0.00000 0.00000 0.00387 0.00427 1.82645 D6 -1.14991 0.00000 0.00000 0.00755 0.00795 -1.14196 D7 2.96435 0.00000 0.00000 0.09705 0.09700 3.06135 D8 0.80439 0.00000 0.00000 0.10456 0.10484 0.90923 D9 -1.21182 0.00000 0.00000 0.10827 0.10807 -1.10375 D10 -0.56258 0.00000 0.00000 0.11793 0.11799 -0.44459 D11 -2.72254 0.00000 0.00000 0.12544 0.12583 -2.59671 D12 1.54443 0.00000 0.00000 0.12915 0.12906 1.67349 D13 1.19413 0.00000 0.00000 0.09440 0.09413 1.28826 D14 -0.96583 0.00000 0.00000 0.10191 0.10197 -0.86386 D15 -2.98205 0.00000 0.00000 0.10562 0.10521 -2.87684 D16 3.12686 0.00000 0.00000 0.07038 0.07068 -3.08564 D17 -0.92777 0.00000 0.00000 0.06724 0.06737 -0.86040 D18 1.17996 0.00000 0.00000 0.05973 0.05995 1.23991 D19 1.00369 0.00000 0.00000 0.06107 0.06111 1.06479 D20 -3.05095 0.00000 0.00000 0.05792 0.05780 -2.99315 D21 -0.94321 -0.00001 0.00000 0.05042 0.05037 -0.89284 D22 -1.10712 0.00001 0.00000 0.05970 0.06059 -1.04653 D23 1.12143 0.00001 0.00000 0.05655 0.05728 1.17872 D24 -3.05402 0.00001 0.00000 0.04905 0.04986 -3.00416 D25 2.97286 0.00000 0.00000 -0.02089 -0.02092 2.95195 D26 0.00016 0.00000 0.00000 -0.03081 -0.03076 -0.03060 D27 0.00006 0.00000 0.00000 -0.01668 -0.01669 -0.01664 D28 -2.97265 0.00000 0.00000 -0.02659 -0.02653 -2.99918 D29 2.95352 0.00000 0.00000 -0.00321 -0.00326 2.95026 D30 -0.58768 0.00000 0.00000 -0.01777 -0.01734 -0.60501 D31 1.14987 0.00000 0.00000 0.00719 0.00674 1.15661 D32 -0.01848 0.00000 0.00000 -0.01231 -0.01233 -0.03082 D33 2.72350 0.00000 0.00000 -0.02687 -0.02641 2.69710 D34 -1.82214 0.00000 0.00000 -0.00191 -0.00233 -1.82446 D35 2.72165 0.00000 0.00000 0.11945 0.11897 2.84062 D36 -1.54534 0.00000 0.00000 0.12233 0.12230 -1.42304 D37 0.56175 0.00000 0.00000 0.11167 0.11139 0.67314 D38 -0.80518 0.00000 0.00000 0.10320 0.10295 -0.70223 D39 1.21101 0.00000 0.00000 0.10608 0.10628 1.31729 D40 -2.96509 0.00000 0.00000 0.09542 0.09537 -2.86971 D41 0.96509 0.00000 0.00000 0.10267 0.10263 1.06772 D42 2.98128 0.00000 0.00000 0.10556 0.10597 3.08725 D43 -1.19482 0.00000 0.00000 0.09490 0.09506 -1.09976 D44 3.05025 0.00000 0.00000 0.05808 0.05819 3.10843 D45 -1.00440 0.00000 0.00000 0.06368 0.06362 -0.94078 D46 0.94263 0.00000 0.00000 0.05259 0.05263 0.99526 D47 0.92697 0.00000 0.00000 0.06276 0.06262 0.98959 D48 -3.12768 0.00000 0.00000 0.06836 0.06805 -3.05963 D49 -1.18065 0.00000 0.00000 0.05727 0.05706 -1.12359 D50 -1.12215 0.00000 0.00000 0.05297 0.05221 -1.06993 D51 1.10639 0.00000 0.00000 0.05857 0.05765 1.16404 D52 3.05342 0.00000 0.00000 0.04748 0.04665 3.10008 D53 0.00055 0.00000 0.00000 -0.15037 -0.15027 -0.14971 D54 2.16184 0.00000 0.00000 -0.16377 -0.16398 1.99786 D55 -2.09044 0.00000 0.00000 -0.16450 -0.16419 -2.25463 D56 -2.16062 0.00000 0.00000 -0.16497 -0.16468 -2.32530 D57 0.00067 0.00000 0.00000 -0.17838 -0.17840 -0.17773 D58 2.03157 0.00000 0.00000 -0.17910 -0.17860 1.85297 D59 2.09166 0.00000 0.00000 -0.16754 -0.16777 1.92389 D60 -2.03023 0.00000 0.00000 -0.18094 -0.18149 -2.21172 D61 0.00067 0.00000 0.00000 -0.18167 -0.18169 -0.18103 D62 0.00041 0.00000 0.00000 -0.07359 -0.07355 -0.07314 D63 -1.77205 0.00000 0.00000 -0.05101 -0.05051 -1.82256 D64 1.86278 0.00000 0.00000 -0.04057 -0.04025 1.82253 D65 1.77266 0.00000 0.00000 -0.04788 -0.04836 1.72430 D66 0.00020 0.00000 0.00000 -0.02531 -0.02532 -0.02512 D67 -2.64816 0.00000 0.00000 -0.01487 -0.01505 -2.66322 D68 -1.86233 0.00000 0.00000 -0.03763 -0.03792 -1.90024 D69 2.64840 0.00000 0.00000 -0.01506 -0.01487 2.63352 D70 0.00004 0.00000 0.00000 -0.00461 -0.00461 -0.00457 D71 1.20255 0.00000 0.00000 0.00848 0.00907 1.21162 D72 -1.94920 0.00000 0.00000 0.00652 0.00720 -1.94200 D73 -0.44408 0.00000 0.00000 0.01200 0.01185 -0.43224 D74 2.68735 0.00000 0.00000 0.01004 0.00998 2.69733 D75 -3.12575 0.00000 0.00000 0.00476 0.00455 -3.12120 D76 0.00568 0.00000 0.00000 0.00280 0.00268 0.00836 D77 -1.20275 0.00000 0.00000 0.00663 0.00604 -1.19672 D78 1.94903 0.00000 0.00000 0.00899 0.00830 1.95733 D79 3.12566 0.00000 0.00000 0.00263 0.00286 3.12851 D80 -0.00574 0.00000 0.00000 0.00500 0.00511 -0.00063 D81 0.44389 0.00000 0.00000 0.00888 0.00903 0.45292 D82 -2.68751 0.00000 0.00000 0.01124 0.01129 -2.67622 D83 -0.00928 0.00000 0.00000 0.00035 0.00054 -0.00874 D84 3.12427 0.00000 0.00000 -0.00121 -0.00095 3.12333 D85 0.00930 0.00000 0.00000 -0.00324 -0.00342 0.00588 D86 -3.12422 0.00000 0.00000 -0.00136 -0.00164 -3.12586 Item Value Threshold Converged? Maximum Force 0.000037 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.309961 0.001800 NO RMS Displacement 0.066129 0.001200 NO Predicted change in Energy=-5.846923D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.231861 1.406559 -0.259030 2 1 0 1.140841 2.501383 -0.174155 3 6 0 0.824468 0.752835 -1.418220 4 1 0 0.415164 1.323301 -2.266026 5 6 0 0.748679 -0.642139 -1.403354 6 1 0 0.264549 -1.178556 -2.233254 7 6 0 1.121660 -1.308063 -0.237144 8 1 0 0.904656 -2.383868 -0.127154 9 6 0 2.226264 -0.762582 0.589001 10 1 0 2.208514 -1.201531 1.621003 11 1 0 3.189549 -1.102478 0.112777 12 6 0 2.218442 0.758228 0.668301 13 1 0 2.010354 1.084880 1.722472 14 1 0 3.242101 1.148241 0.411643 15 6 0 -0.480781 -0.570425 1.015299 16 1 0 -0.098628 -1.174295 1.841972 17 6 0 -0.476731 0.835174 0.945907 18 1 0 -0.112027 1.520778 1.715994 19 6 0 -1.625591 -1.044783 0.189255 20 6 0 -1.615819 1.231735 0.071130 21 8 0 -2.094625 -2.138949 -0.080780 22 8 0 -2.074560 2.295270 -0.313563 23 8 0 -2.281619 0.070361 -0.369439 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101874 0.000000 3 C 1.391778 2.169150 0.000000 4 H 2.168400 2.508069 1.100789 0.000000 5 C 2.395852 3.398007 1.397110 2.172186 0.000000 6 H 3.393534 4.306939 2.169806 2.506601 1.100390 7 C 2.716947 3.810015 2.393860 3.396995 1.393778 8 H 3.806809 4.891183 3.392961 4.307840 2.164864 9 C 2.532423 3.523353 2.879315 3.972678 2.483393 10 H 3.360135 4.251363 3.869367 4.969897 3.404522 11 H 3.204068 4.155400 3.373388 4.386379 2.910054 12 C 1.501205 2.215749 2.509335 3.490185 2.900515 13 H 2.153109 2.521850 3.373503 4.302277 3.787506 14 H 2.134853 2.566992 3.057727 3.897708 3.566066 15 C 2.909558 3.671575 3.062141 3.893072 2.714147 16 H 3.584022 4.371688 3.898049 4.835040 3.396065 17 C 2.167404 2.578242 2.699813 3.369014 3.033662 18 H 2.391611 2.470613 3.360068 4.021618 3.892218 19 C 3.791447 4.512262 3.437760 3.975036 2.887158 20 C 2.872081 3.044888 2.898708 3.097672 3.358028 21 O 4.864968 5.657706 4.321141 4.802241 3.474769 22 O 3.424208 3.225015 3.464641 3.309919 4.217427 23 O 3.760606 4.202527 3.348654 3.526973 3.280143 6 7 8 9 10 6 H 0.000000 7 C 2.176205 0.000000 8 H 2.509616 1.102971 0.000000 9 C 3.462150 1.483313 2.210904 0.000000 10 H 4.316807 2.155298 2.480729 1.121615 0.000000 11 H 3.750370 2.107339 2.630640 1.127048 1.801939 12 C 3.998481 2.508450 3.497363 1.522896 2.179081 13 H 4.880445 3.218081 4.083613 2.178185 2.297224 14 H 4.612513 3.309173 4.269630 2.171318 2.837654 15 C 3.387984 2.163456 2.552099 2.747135 2.827982 16 H 4.091380 2.414481 2.519346 2.672932 2.317860 17 C 3.835579 2.923684 3.663594 3.160125 3.437218 18 H 4.798414 3.652270 4.435889 3.457088 3.578394 19 C 3.075561 2.792583 2.880176 3.882811 4.095709 20 C 3.828246 3.746918 4.411881 4.359712 4.790450 21 O 3.334847 3.325554 3.009622 4.584002 4.721422 22 O 4.606963 4.817227 5.550209 5.353706 5.857891 23 O 3.393608 3.674216 4.029180 4.683312 5.073546 11 12 13 14 15 11 H 0.000000 12 C 2.171148 0.000000 13 H 2.960769 1.123066 0.000000 14 H 2.271082 1.125105 1.799857 0.000000 15 C 3.816930 3.028454 3.073416 4.144643 0.000000 16 H 3.715828 3.237431 3.092888 4.312827 1.092743 17 C 4.229682 2.710524 2.617442 3.770035 1.407317 18 H 4.511340 2.666502 2.166692 3.618051 2.236087 19 C 4.816093 4.272812 4.484007 5.343523 1.489279 20 C 5.342457 3.909268 3.987183 4.870555 2.329709 21 O 5.388343 5.249505 5.522286 6.287189 2.503227 22 O 6.279913 4.664378 4.721971 5.487120 3.538109 23 O 5.616206 4.669112 4.881226 5.681848 2.360323 16 17 18 19 20 16 H 0.000000 17 C 2.232456 0.000000 18 H 2.698049 1.093662 0.000000 19 C 2.253855 2.329515 3.347225 0.000000 20 C 3.350631 1.489971 2.247335 2.279601 0.000000 21 O 2.934542 3.537948 4.533508 1.220701 3.407908 22 O 4.537458 2.504237 2.927538 3.407397 1.220467 23 O 3.347381 2.360655 3.340639 1.409276 1.409318 21 22 23 21 O 0.000000 22 O 4.440370 0.000000 23 O 2.235921 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 1.325691 -1.385361 0.247173 2 1 0 1.213208 -2.472347 0.105981 3 6 0 0.867488 -0.774231 1.410623 4 1 0 0.395780 -1.371386 2.206006 5 6 0 0.826592 0.621513 1.456910 6 1 0 0.308130 1.132526 2.282090 7 6 0 1.282908 1.329436 0.346398 8 1 0 1.098866 2.414584 0.274794 9 6 0 2.420169 0.792478 -0.440068 10 1 0 2.473206 1.278177 -1.449673 11 1 0 3.362060 1.084305 0.105748 12 6 0 2.380048 -0.722395 -0.590936 13 1 0 2.225824 -0.995093 -1.669420 14 1 0 3.377252 -1.151110 -0.294880 15 6 0 -0.261327 0.692911 -1.028635 16 1 0 0.182865 1.323193 -1.802925 17 6 0 -0.295460 -0.713988 -1.025135 18 1 0 0.096708 -1.373479 -1.804476 19 6 0 -1.440436 1.159932 -0.247899 20 6 0 -1.492846 -1.119037 -0.236326 21 8 0 -1.897688 2.252943 0.045968 22 8 0 -1.998901 -2.186202 0.071260 23 8 0 -2.154769 0.038643 0.219538 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2573074 0.8581738 0.6510879 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 468.6143365817 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 -0.010637 -0.000246 0.004675 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) = -0.509823890483E-01 A.U. after 15 cycles NFock= 14 Conv=0.49D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005411260 -0.004807693 0.004423369 2 1 -0.000340037 -0.000341305 -0.000134054 3 6 -0.000057688 0.001870790 0.000463591 4 1 -0.000065121 -0.000187600 -0.000196750 5 6 0.000503864 -0.000495935 0.000106132 6 1 -0.000227321 -0.000346028 0.000279936 7 6 -0.004073973 -0.003423548 -0.003877507 8 1 0.000227432 0.000064803 0.000042284 9 6 0.002846544 0.003316671 0.001752163 10 1 -0.000741040 0.000134993 0.000100329 11 1 0.000524444 0.000160741 0.000649109 12 6 -0.003448729 0.003825203 -0.003162820 13 1 0.000711400 -0.000057685 -0.000054970 14 1 -0.000318540 -0.000199096 -0.000627434 15 6 -0.000661730 0.000094965 -0.000503231 16 1 0.000475525 -0.000202088 -0.000486374 17 6 -0.000902188 0.001043851 0.001101959 18 1 -0.000191882 -0.000246622 -0.000144650 19 6 -0.000346730 0.000145614 0.000536362 20 6 0.000255792 -0.000390554 -0.000282236 21 8 0.000071107 0.000235474 -0.000126345 22 8 0.000010209 -0.000177680 0.000052795 23 8 0.000337404 -0.000017271 0.000088341 ------------------------------------------------------------------- Cartesian Forces: Max 0.005411260 RMS 0.001644617 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005858570 RMS 0.000692802 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 --- -0.08526 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 0.03923 0.03960 Eigenvalues --- 0.04085 0.04247 0.04435 0.04801 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 0.17346 0.12774 -0.12766 D33 D63 D82 D30 D4 1 0.12690 0.12421 -0.12199 0.12011 -0.11716 RFO step: Lambda0=1.326030660D-05 Lambda=-8.09448495D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03658159 RMS(Int)= 0.00082051 Iteration 2 RMS(Cart)= 0.00102933 RMS(Int)= 0.00018414 Iteration 3 RMS(Cart)= 0.00000058 RMS(Int)= 0.00018414 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08224 -0.00032 0.00000 0.00119 0.00119 2.08343 R2 2.63008 0.00016 0.00000 0.00273 0.00278 2.63286 R3 2.83687 -0.00586 0.00000 -0.02319 -0.02319 2.81368 R4 4.09580 0.00082 0.00000 -0.00838 -0.00839 4.08741 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 2.63386 -0.00123 0.00000 -0.00131 -0.00127 2.63259 R9 2.08431 -0.00010 0.00000 -0.00159 -0.00159 2.08272 R10 2.80305 0.00437 0.00000 0.01643 0.01644 2.81950 R11 4.08834 0.00007 0.00000 -0.00340 -0.00346 4.08488 R12 2.11954 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 0.00025 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 2.06499 -0.00009 0.00000 0.00023 0.00023 2.06521 R18 2.65944 0.00010 0.00000 0.00281 0.00260 2.66204 R19 2.81433 -0.00030 0.00000 -0.00083 -0.00085 2.81348 R20 2.06672 -0.00032 0.00000 -0.00128 -0.00128 2.06544 R21 2.81564 -0.00023 0.00000 -0.00070 -0.00073 2.81491 R22 2.30679 -0.00021 0.00000 -0.00022 -0.00022 2.30657 R23 2.66315 -0.00034 0.00000 -0.00063 -0.00055 2.66259 R24 2.30635 -0.00018 0.00000 0.00007 0.00007 2.30642 R25 2.66323 -0.00023 0.00000 -0.00085 -0.00078 2.66245 A1 2.10212 -0.00049 0.00000 -0.01167 -0.01162 2.09050 A2 2.02174 -0.00063 0.00000 0.00659 0.00689 2.02863 A3 1.72541 -0.00027 0.00000 -0.00978 -0.00984 1.71557 A4 2.09903 0.00108 0.00000 0.00048 0.00005 2.09908 A5 1.67946 -0.00039 0.00000 0.00323 0.00331 1.68277 A6 1.63164 0.00086 0.00000 0.01972 0.01952 1.65116 A7 2.10237 0.00013 0.00000 0.00405 0.00415 2.10652 A8 2.06690 0.00041 0.00000 -0.00119 -0.00140 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 2.06172 -0.00069 0.00000 0.00044 0.00021 2.06193 A12 2.11282 -0.00016 0.00000 -0.00508 -0.00498 2.10784 A13 2.09071 0.00026 0.00000 0.00539 0.00544 2.09616 A14 2.08243 -0.00098 0.00000 0.00240 0.00204 2.08447 A15 1.69439 0.00048 0.00000 -0.00285 -0.00276 1.69162 A16 2.03718 0.00081 0.00000 -0.00447 -0.00419 2.03299 A17 1.70026 0.00006 0.00000 0.00777 0.00777 1.70803 A18 1.67475 -0.00076 0.00000 -0.01331 -0.01347 1.66128 A19 1.93559 -0.00008 0.00000 -0.01269 -0.01231 1.92328 A20 1.86527 0.00039 0.00000 0.00685 0.00713 1.87241 A21 1.97406 -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 0.00006 0.00000 -0.00169 -0.00129 1.91943 A24 1.90452 -0.00026 0.00000 -0.00183 -0.00164 1.90288 A25 1.98503 0.00036 0.00000 -0.00188 -0.00301 1.98203 A26 1.90969 0.00002 0.00000 0.01031 0.01064 1.92033 A27 1.88317 -0.00016 0.00000 -0.00433 -0.00400 1.87917 A28 1.91802 -0.00014 0.00000 -0.00153 -0.00114 1.91688 A29 1.90670 -0.00017 0.00000 -0.00242 -0.00218 1.90452 A30 1.85655 0.00008 0.00000 -0.00013 -0.00029 1.85626 A31 1.56130 -0.00001 0.00000 -0.01222 -0.01213 1.54917 A32 1.88584 0.00019 0.00000 -0.00129 -0.00159 1.88425 A33 1.71092 -0.00023 0.00000 0.01975 0.01990 1.73083 A34 2.19968 -0.00024 0.00000 0.00027 0.00015 2.19982 A35 2.10880 0.00003 0.00000 -0.00214 -0.00206 2.10674 A36 1.86815 0.00022 0.00000 0.00002 0.00007 1.86822 A37 1.86814 -0.00043 0.00000 0.00293 0.00266 1.87080 A38 1.53410 -0.00018 0.00000 0.01058 0.01069 1.54479 A39 1.77839 0.00055 0.00000 -0.01671 -0.01659 1.76181 A40 2.20479 0.00028 0.00000 -0.00150 -0.00164 2.20314 A41 1.86772 -0.00032 0.00000 -0.00117 -0.00109 1.86663 A42 2.09612 0.00011 0.00000 0.00339 0.00346 2.09958 A43 2.35119 0.00021 0.00000 0.00101 0.00105 2.35223 A44 1.90254 -0.00013 0.00000 0.00002 -0.00006 1.90247 A45 2.02941 -0.00008 0.00000 -0.00100 -0.00096 2.02845 A46 2.35230 -0.00001 0.00000 -0.00028 -0.00023 2.35206 A47 1.90221 0.00014 0.00000 0.00077 0.00068 1.90289 A48 2.02862 -0.00013 0.00000 -0.00049 -0.00044 2.02818 A49 1.88412 0.00009 0.00000 0.00032 0.00034 1.88447 D1 0.00938 0.00030 0.00000 0.00806 0.00811 0.01748 D2 -2.95904 0.00022 0.00000 0.00403 0.00407 -2.95497 D3 -2.75105 0.00058 0.00000 0.02062 0.02049 -2.73055 D4 0.56373 0.00051 0.00000 0.01659 0.01646 0.58018 D5 1.82645 -0.00040 0.00000 -0.00456 -0.00446 1.82200 D6 -1.14196 -0.00047 0.00000 -0.00859 -0.00849 -1.15045 D7 3.06135 0.00011 0.00000 -0.05376 -0.05366 3.00769 D8 0.90923 0.00002 0.00000 -0.05824 -0.05811 0.85112 D9 -1.10375 0.00001 0.00000 -0.06113 -0.06116 -1.16491 D10 -0.44459 -0.00016 0.00000 -0.06954 -0.06947 -0.51406 D11 -2.59671 -0.00024 0.00000 -0.07401 -0.07391 -2.67063 D12 1.67349 -0.00026 0.00000 -0.07691 -0.07696 1.59653 D13 1.28826 0.00008 0.00000 -0.05384 -0.05379 1.23447 D14 -0.86386 -0.00001 0.00000 -0.05831 -0.05823 -0.92209 D15 -2.87684 -0.00002 0.00000 -0.06121 -0.06128 -2.93812 D16 -3.08564 -0.00035 0.00000 -0.04211 -0.04195 -3.12759 D17 -0.86040 -0.00019 0.00000 -0.03936 -0.03928 -0.89969 D18 1.23991 -0.00007 0.00000 -0.03488 -0.03481 1.20510 D19 1.06479 0.00032 0.00000 -0.02859 -0.02853 1.03627 D20 -2.99315 0.00048 0.00000 -0.02585 -0.02586 -3.01901 D21 -0.89284 0.00060 0.00000 -0.02137 -0.02138 -0.91422 D22 -1.04653 -0.00086 0.00000 -0.03276 -0.03243 -1.07895 D23 1.17872 -0.00070 0.00000 -0.03001 -0.02976 1.14895 D24 -3.00416 -0.00058 0.00000 -0.02553 -0.02528 -3.02944 D25 2.95195 0.00026 0.00000 0.01110 0.01109 2.96304 D26 -0.03060 0.00045 0.00000 0.01935 0.01937 -0.01123 D27 -0.01664 0.00012 0.00000 0.00643 0.00643 -0.01020 D28 -2.99918 0.00030 0.00000 0.01468 0.01471 -2.98447 D29 2.95026 0.00023 0.00000 0.00210 0.00209 2.95235 D30 -0.60501 0.00063 0.00000 0.01002 0.01014 -0.59487 D31 1.15661 -0.00020 0.00000 -0.00671 -0.00680 1.14981 D32 -0.03082 0.00032 0.00000 0.00960 0.00958 -0.02124 D33 2.69710 0.00073 0.00000 0.01751 0.01763 2.71473 D34 -1.82446 -0.00011 0.00000 0.00079 0.00069 -1.82377 D35 2.84062 -0.00031 0.00000 -0.06867 -0.06880 2.77182 D36 -1.42304 -0.00011 0.00000 -0.07072 -0.07071 -1.49375 D37 0.67314 -0.00024 0.00000 -0.06318 -0.06326 0.60988 D38 -0.70223 -0.00003 0.00000 -0.05876 -0.05885 -0.76108 D39 1.31729 0.00017 0.00000 -0.06080 -0.06076 1.25653 D40 -2.86971 0.00004 0.00000 -0.05326 -0.05331 -2.92302 D41 1.06772 -0.00020 0.00000 -0.05795 -0.05801 1.00971 D42 3.08725 0.00000 0.00000 -0.06000 -0.05992 3.02732 D43 -1.09976 -0.00013 0.00000 -0.05246 -0.05247 -1.15223 D44 3.10843 0.00022 0.00000 -0.02566 -0.02564 3.08279 D45 -0.94078 0.00001 0.00000 -0.03064 -0.03070 -0.97148 D46 0.99526 0.00022 0.00000 -0.02302 -0.02297 0.97228 D47 0.98959 -0.00016 0.00000 -0.03233 -0.03239 0.95720 D48 -3.05963 -0.00038 0.00000 -0.03731 -0.03745 -3.09707 D49 -1.12359 -0.00017 0.00000 -0.02968 -0.02972 -1.15331 D50 -1.06993 -0.00085 0.00000 -0.02650 -0.02676 -1.09669 D51 1.16404 -0.00106 0.00000 -0.03148 -0.03182 1.13222 D52 3.10008 -0.00086 0.00000 -0.02386 -0.02410 3.07598 D53 -0.14971 0.00013 0.00000 0.08602 0.08606 -0.06365 D54 1.99786 0.00030 0.00000 0.09697 0.09694 2.09480 D55 -2.25463 0.00021 0.00000 0.09455 0.09469 -2.15994 D56 -2.32530 0.00027 0.00000 0.09754 0.09761 -2.22769 D57 -0.17773 0.00045 0.00000 0.10850 0.10849 -0.06923 D58 1.85297 0.00036 0.00000 0.10607 0.10624 1.95921 D59 1.92389 0.00036 0.00000 0.09890 0.09881 2.02270 D60 -2.21172 0.00054 0.00000 0.10986 0.10969 -2.10204 D61 -0.18103 0.00045 0.00000 0.10743 0.10743 -0.07359 D62 -0.07314 -0.00066 0.00000 0.03489 0.03491 -0.03823 D63 -1.82256 -0.00021 0.00000 0.01926 0.01941 -1.80315 D64 1.82253 -0.00036 0.00000 0.01676 0.01686 1.83939 D65 1.72430 -0.00064 0.00000 0.01766 0.01753 1.74183 D66 -0.02512 -0.00018 0.00000 0.00203 0.00203 -0.02309 D67 -2.66322 -0.00033 0.00000 -0.00047 -0.00052 -2.66374 D68 -1.90024 -0.00058 0.00000 0.01316 0.01309 -1.88715 D69 2.63352 -0.00012 0.00000 -0.00247 -0.00242 2.63111 D70 -0.00457 -0.00027 0.00000 -0.00497 -0.00496 -0.00954 D71 1.21162 -0.00016 0.00000 -0.00469 -0.00457 1.20705 D72 -1.94200 0.00006 0.00000 -0.00148 -0.00134 -1.94334 D73 -0.43224 -0.00002 0.00000 -0.00191 -0.00196 -0.43419 D74 2.69733 0.00020 0.00000 0.00130 0.00127 2.69860 D75 -3.12120 0.00002 0.00000 0.00155 0.00151 -3.11970 D76 0.00836 0.00024 0.00000 0.00476 0.00474 0.01310 D77 -1.19672 -0.00019 0.00000 0.00070 0.00059 -1.19613 D78 1.95733 -0.00013 0.00000 -0.00050 -0.00062 1.95671 D79 3.12851 0.00016 0.00000 0.00484 0.00486 3.13337 D80 -0.00063 0.00023 0.00000 0.00364 0.00365 0.00302 D81 0.45292 -0.00005 0.00000 0.00410 0.00415 0.45707 D82 -2.67622 0.00001 0.00000 0.00291 0.00294 -2.67328 D83 -0.00874 -0.00010 0.00000 -0.00246 -0.00243 -0.01117 D84 3.12333 0.00008 0.00000 0.00010 0.00014 3.12346 D85 0.00588 -0.00007 0.00000 -0.00064 -0.00067 0.00521 D86 -3.12586 -0.00003 0.00000 -0.00159 -0.00163 -3.12749 Item Value Threshold Converged? Maximum Force 0.005859 0.000450 NO RMS Force 0.000693 0.000300 NO Maximum Displacement 0.180381 0.001800 NO RMS Displacement 0.036553 0.001200 NO Predicted change in Energy=-4.734707D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.219460 1.400755 -0.253774 2 1 0 1.102587 2.493957 -0.171555 3 6 0 0.811674 0.746643 -1.414376 4 1 0 0.388255 1.311827 -2.258618 5 6 0 0.759536 -0.649404 -1.405489 6 1 0 0.286779 -1.194006 -2.236851 7 6 0 1.131879 -1.313382 -0.238770 8 1 0 0.936487 -2.392647 -0.130626 9 6 0 2.215867 -0.744744 0.614299 10 1 0 2.137586 -1.146468 1.659042 11 1 0 3.195910 -1.115092 0.200986 12 6 0 2.232455 0.777946 0.642261 13 1 0 2.089678 1.141112 1.695032 14 1 0 3.246851 1.141776 0.316189 15 6 0 -0.488051 -0.594144 0.998623 16 1 0 -0.113102 -1.220238 1.812118 17 6 0 -0.471146 0.813946 0.961100 18 1 0 -0.100062 1.476705 1.747016 19 6 0 -1.638759 -1.039040 0.165222 20 6 0 -1.604425 1.238867 0.092781 21 8 0 -2.120091 -2.121720 -0.127959 22 8 0 -2.050777 2.314424 -0.272708 23 8 0 -2.281865 0.094003 -0.371308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102502 0.000000 3 C 1.393250 2.163871 0.000000 4 H 2.172143 2.502705 1.100664 0.000000 5 C 2.396065 3.394259 1.397049 2.170738 0.000000 6 H 3.396362 4.304888 2.172119 2.507981 1.100570 7 C 2.715591 3.808045 2.393383 3.394773 1.393105 8 H 3.805934 4.889597 3.393926 4.307207 2.166907 9 C 2.519831 3.513708 2.882970 3.977852 2.491894 10 H 3.315142 4.204165 3.845491 4.944838 3.396681 11 H 3.231508 4.188797 3.429290 4.452248 2.955257 12 C 1.488936 2.209885 2.499870 3.478678 2.898293 13 H 2.150010 2.507726 3.384866 4.307590 3.819484 14 H 2.121849 2.581502 3.013482 3.850990 3.515571 15 C 2.909247 3.665490 3.051158 3.874308 2.709112 16 H 3.593499 4.382705 3.890256 4.820124 3.382358 17 C 2.162964 2.565537 2.700563 3.369427 3.042485 18 H 2.397930 2.482354 3.370260 4.038656 3.898402 19 C 3.781213 4.484469 3.418832 3.938319 2.893228 20 C 2.849673 2.995503 2.889869 3.083046 3.376195 21 O 4.855539 5.629568 4.298561 4.756128 3.477363 22 O 3.395526 3.160090 3.457596 3.301199 4.238553 23 O 3.739076 4.153817 3.329251 3.489208 3.297318 6 7 8 9 10 6 H 0.000000 7 C 2.172734 0.000000 8 H 2.508993 1.102128 0.000000 9 C 3.471639 1.492014 2.215244 0.000000 10 H 4.313436 2.154297 2.489681 1.122050 0.000000 11 H 3.796356 2.119653 2.616697 1.126263 1.801932 12 C 3.995440 2.522129 3.511345 1.523038 2.178580 13 H 4.915580 3.268258 4.141295 2.177237 2.288364 14 H 4.553671 3.287687 4.246124 2.170428 2.875723 15 C 3.380605 2.161624 2.557171 2.735244 2.763184 16 H 4.068752 2.400998 2.500087 2.661759 2.257093 17 C 3.851391 2.921455 3.668178 3.125671 3.337038 18 H 4.811813 3.639452 4.424009 3.403147 3.449035 19 C 3.082477 2.813344 2.924324 3.891840 4.062489 20 C 3.862992 3.756496 4.437797 4.336050 4.705916 21 O 3.331832 3.352760 3.068564 4.609506 4.719354 22 O 4.650925 4.826119 5.576778 5.324429 5.766438 23 O 3.425952 3.694854 4.074205 4.680226 5.019226 11 12 13 14 15 11 H 0.000000 12 C 2.169461 0.000000 13 H 2.923419 1.122766 0.000000 14 H 2.260380 1.125919 1.800072 0.000000 15 C 3.805152 3.067700 3.184461 4.174761 0.000000 16 H 3.681897 3.295898 3.231396 4.371064 1.092865 17 C 4.212630 2.722574 2.683936 3.787728 1.408692 18 H 4.468898 2.673833 2.215916 3.655307 2.235855 19 C 4.835399 4.302941 4.581989 5.352376 1.488831 20 C 5.347527 3.903335 4.027799 4.857388 2.329543 21 O 5.420459 5.286394 5.629523 6.296963 2.503244 22 O 6.285991 4.641553 4.732022 5.457725 3.538102 23 O 5.638745 4.676985 4.947382 5.668967 2.359667 16 17 18 19 20 16 H 0.000000 17 C 2.233904 0.000000 18 H 2.697760 1.092985 0.000000 19 C 2.252271 2.330300 3.346436 0.000000 20 C 3.350726 1.489584 2.248593 2.279317 0.000000 21 O 2.933355 3.538814 4.532628 1.220587 3.407078 22 O 4.538162 2.503788 2.930247 3.406943 1.220506 23 O 3.346358 2.360580 3.340573 1.408984 1.408906 21 22 23 21 O 0.000000 22 O 4.439046 0.000000 23 O 2.234909 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 1.321029 -1.364357 0.266130 2 1 0 1.188317 -2.452114 0.144966 3 6 0 0.858137 -0.735088 1.419775 4 1 0 0.374965 -1.315056 2.220800 5 6 0 0.833326 0.661433 1.449114 6 1 0 0.322896 1.191955 2.267198 7 6 0 1.286415 1.350349 0.326240 8 1 0 1.118416 2.436083 0.238814 9 6 0 2.407721 0.783691 -0.478545 10 1 0 2.398847 1.216439 -1.513749 11 1 0 3.368605 1.121669 0.002018 12 6 0 2.396800 -0.737608 -0.550470 13 1 0 2.309397 -1.067704 -1.620049 14 1 0 3.383070 -1.131592 -0.176649 15 6 0 -0.271232 0.700406 -1.024289 16 1 0 0.162917 1.341384 -1.795661 17 6 0 -0.283503 -0.708229 -1.027464 18 1 0 0.120510 -1.356007 -1.809624 19 6 0 -1.460336 1.145345 -0.246679 20 6 0 -1.473908 -1.133921 -0.239694 21 8 0 -1.937314 2.229061 0.049775 22 8 0 -1.961516 -2.209885 0.067185 23 8 0 -2.155500 0.011176 0.217695 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2581871 0.8580633 0.6508414 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 468.6294339672 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 0.005074 0.000295 -0.004314 Ang= 0.76 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) = -0.514318799394E-01 A.U. after 14 cycles NFock= 13 Conv=0.97D-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 -0.001226993 0.000386387 -0.000985840 2 1 -0.000039139 -0.000005634 0.000189157 3 6 0.000136198 0.000139716 -0.000187551 4 1 -0.000044944 0.000112157 0.000046505 5 6 -0.000059883 -0.000072325 -0.000075101 6 1 -0.000028124 0.000048475 -0.000033127 7 6 0.000972572 0.000749842 0.000730596 8 1 0.000161039 -0.000005565 0.000025674 9 6 -0.000683069 -0.000577541 -0.000401710 10 1 -0.000171021 0.000045237 0.000000023 11 1 -0.000018864 -0.000124370 0.000158991 12 6 0.000667842 -0.000653121 0.000697936 13 1 0.000126469 0.000167855 0.000008129 14 1 0.000020548 -0.000098580 -0.000179929 15 6 0.000078348 -0.000011974 0.000137689 16 1 -0.000128472 -0.000052330 0.000014105 17 6 0.000070351 -0.000091319 -0.000108859 18 1 0.000183737 -0.000051362 -0.000019379 19 6 0.000084197 0.000100667 -0.000047657 20 6 -0.000049498 -0.000018721 0.000089757 21 8 -0.000015442 -0.000063250 -0.000006544 22 8 -0.000024051 0.000054662 0.000004875 23 8 -0.000011802 0.000021093 -0.000057739 ------------------------------------------------------------------- Cartesian Forces: Max 0.001226993 RMS 0.000329038 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001070332 RMS 0.000146089 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 --- 0.06002 0.06661 0.06821 0.07125 0.07495 Eigenvalues --- 0.08568 0.09487 0.09657 0.09802 0.10612 Eigenvalues --- 0.13567 0.15184 0.16966 0.17427 0.24255 Eigenvalues --- 0.27848 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 0.17385 0.12760 0.12723 D3 D82 D63 D30 D81 1 -0.12666 -0.12651 0.12336 0.12046 -0.11666 RFO step: Lambda0=8.706585852D-08 Lambda=-3.54415644D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06302332 RMS(Int)= 0.00204016 Iteration 2 RMS(Cart)= 0.00260071 RMS(Int)= 0.00053616 Iteration 3 RMS(Cart)= 0.00000318 RMS(Int)= 0.00053615 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00053615 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 -0.00280 -0.00258 2.63028 R3 2.81368 0.00107 0.00000 0.01786 0.01787 2.83155 R4 4.08741 -0.00018 0.00000 -0.00944 -0.00948 4.07793 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 2.81950 -0.00100 0.00000 -0.01656 -0.01667 2.80283 R11 4.08488 0.00000 0.00000 0.01021 0.01005 4.09493 R12 2.12037 0.00000 0.00000 0.00174 0.00174 2.12211 R13 2.12833 -0.00003 0.00000 -0.00011 -0.00011 2.12822 R14 2.87812 -0.00004 0.00000 -0.00127 -0.00137 2.87676 R15 2.12172 0.00005 0.00000 -0.00145 -0.00145 2.12027 R16 2.12768 0.00004 0.00000 0.00027 0.00027 2.12795 R17 2.06521 0.00000 0.00000 -0.00035 -0.00035 2.06487 R18 2.66204 -0.00009 0.00000 -0.00217 -0.00282 2.65922 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 -0.00079 -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 2.30684 R25 2.66245 -0.00001 0.00000 -0.00075 -0.00047 2.66198 A1 2.09050 0.00004 0.00000 0.01501 0.01521 2.10571 A2 2.02863 0.00003 0.00000 -0.00841 -0.00785 2.02078 A3 1.71557 0.00000 0.00000 -0.00965 -0.00939 1.70618 A4 2.09908 -0.00006 0.00000 -0.01189 -0.01274 2.08634 A5 1.68277 0.00021 0.00000 0.01782 0.01788 1.70066 A6 1.65116 -0.00025 0.00000 0.00462 0.00423 1.65539 A7 2.10652 -0.00001 0.00000 0.00011 0.00041 2.10694 A8 2.06550 -0.00022 0.00000 -0.00890 -0.00955 2.05595 A9 2.09861 0.00023 0.00000 0.00792 0.00825 2.10686 A10 2.10100 -0.00012 0.00000 -0.00384 -0.00351 2.09749 A11 2.06193 0.00009 0.00000 0.00360 0.00291 2.06484 A12 2.10784 0.00002 0.00000 -0.00049 -0.00015 2.10769 A13 2.09616 -0.00004 0.00000 -0.00781 -0.00766 2.08849 A14 2.08447 0.00026 0.00000 0.02548 0.02478 2.10925 A15 1.69162 -0.00004 0.00000 -0.00467 -0.00457 1.68706 A16 2.03299 -0.00022 0.00000 -0.01168 -0.01117 2.02183 A17 1.70803 -0.00001 0.00000 0.00392 0.00426 1.71228 A18 1.66128 0.00006 0.00000 -0.01419 -0.01475 1.64653 A19 1.92328 -0.00003 0.00000 -0.00090 -0.00016 1.92312 A20 1.87241 -0.00003 0.00000 0.00593 0.00690 1.87930 A21 1.98171 0.00002 0.00000 -0.00205 -0.00485 1.97685 A22 1.85946 0.00000 0.00000 -0.00502 -0.00545 1.85401 A23 1.91943 0.00003 0.00000 -0.00071 0.00005 1.91948 A24 1.90288 0.00002 0.00000 0.00275 0.00364 1.90652 A25 1.98203 -0.00007 0.00000 0.00210 -0.00066 1.98137 A26 1.92033 -0.00004 0.00000 -0.00429 -0.00327 1.91706 A27 1.87917 0.00004 0.00000 -0.00771 -0.00707 1.87210 A28 1.91688 0.00008 0.00000 0.00711 0.00770 1.92458 A29 1.90452 0.00000 0.00000 -0.00224 -0.00122 1.90330 A30 1.85626 -0.00001 0.00000 0.00495 0.00452 1.86077 A31 1.54917 -0.00006 0.00000 -0.00336 -0.00267 1.54650 A32 1.88425 -0.00006 0.00000 -0.01672 -0.01816 1.86609 A33 1.73083 0.00011 0.00000 0.02791 0.02864 1.75946 A34 2.19982 0.00008 0.00000 0.00680 0.00673 2.20655 A35 2.10674 -0.00001 0.00000 -0.00790 -0.00796 2.09878 A36 1.86822 -0.00006 0.00000 -0.00191 -0.00172 1.86650 A37 1.87080 0.00006 0.00000 0.01648 0.01502 1.88582 A38 1.54479 0.00004 0.00000 0.00444 0.00496 1.54974 A39 1.76181 -0.00012 0.00000 -0.03606 -0.03508 1.72672 A40 2.20314 -0.00010 0.00000 -0.00539 -0.00539 2.19775 A41 1.86663 0.00008 0.00000 0.00193 0.00198 1.86861 A42 2.09958 0.00002 0.00000 0.00981 0.00976 2.10934 A43 2.35223 -0.00004 0.00000 -0.00084 -0.00067 2.35157 A44 1.90247 0.00005 0.00000 0.00130 0.00094 1.90341 A45 2.02845 -0.00001 0.00000 -0.00047 -0.00029 2.02816 A46 2.35206 0.00000 0.00000 -0.00085 -0.00070 2.35136 A47 1.90289 -0.00002 0.00000 0.00000 -0.00030 1.90259 A48 2.02818 0.00002 0.00000 0.00089 0.00104 2.02922 A49 1.88447 -0.00004 0.00000 -0.00103 -0.00099 1.88347 D1 0.01748 -0.00008 0.00000 -0.00814 -0.00839 0.00909 D2 -2.95497 -0.00008 0.00000 -0.00302 -0.00335 -2.95832 D3 -2.73055 -0.00012 0.00000 0.00904 0.00868 -2.72187 D4 0.58018 -0.00012 0.00000 0.01415 0.01373 0.59391 D5 1.82200 0.00006 0.00000 -0.00478 -0.00428 1.81772 D6 -1.15045 0.00006 0.00000 0.00033 0.00077 -1.14968 D7 3.00769 -0.00013 0.00000 -0.09181 -0.09221 2.91548 D8 0.85112 -0.00015 0.00000 -0.09937 -0.09932 0.75180 D9 -1.16491 -0.00014 0.00000 -0.09870 -0.09906 -1.26397 D10 -0.51406 -0.00009 0.00000 -0.10325 -0.10336 -0.61742 D11 -2.67063 -0.00011 0.00000 -0.11081 -0.11047 -2.78110 D12 1.59653 -0.00010 0.00000 -0.11014 -0.11021 1.48632 D13 1.23447 0.00000 0.00000 -0.08176 -0.08237 1.15210 D14 -0.92209 -0.00002 0.00000 -0.08932 -0.08948 -1.01157 D15 -2.93812 -0.00002 0.00000 -0.08865 -0.08922 -3.02735 D16 -3.12759 0.00009 0.00000 -0.04936 -0.04947 3.10613 D17 -0.89969 0.00002 0.00000 -0.05007 -0.05011 -0.94980 D18 1.20510 0.00004 0.00000 -0.04215 -0.04194 1.16316 D19 1.03627 0.00001 0.00000 -0.06702 -0.06738 0.96889 D20 -3.01901 -0.00007 0.00000 -0.06773 -0.06803 -3.08704 D21 -0.91422 -0.00005 0.00000 -0.05982 -0.05985 -0.97407 D22 -1.07895 0.00008 0.00000 -0.05863 -0.05820 -1.13715 D23 1.14895 0.00000 0.00000 -0.05934 -0.05885 1.09011 D24 -3.02944 0.00002 0.00000 -0.05142 -0.05067 -3.08012 D25 2.96304 -0.00005 0.00000 0.01890 0.01889 2.98193 D26 -0.01123 -0.00004 0.00000 0.02384 0.02385 0.01262 D27 -0.01020 -0.00002 0.00000 0.02477 0.02472 0.01451 D28 -2.98447 -0.00001 0.00000 0.02970 0.02968 -2.95480 D29 2.95235 -0.00004 0.00000 -0.00165 -0.00167 2.95068 D30 -0.59487 -0.00010 0.00000 0.01237 0.01283 -0.58204 D31 1.14981 0.00000 0.00000 -0.00133 -0.00190 1.14791 D32 -0.02124 -0.00002 0.00000 0.00364 0.00366 -0.01758 D33 2.71473 -0.00007 0.00000 0.01766 0.01815 2.73288 D34 -1.82377 0.00003 0.00000 0.00395 0.00343 -1.82035 D35 2.77182 -0.00004 0.00000 -0.10461 -0.10519 2.66663 D36 -1.49375 -0.00008 0.00000 -0.10773 -0.10789 -1.60165 D37 0.60988 -0.00007 0.00000 -0.10147 -0.10158 0.50830 D38 -0.76108 -0.00005 0.00000 -0.09061 -0.09083 -0.85191 D39 1.25653 -0.00010 0.00000 -0.09373 -0.09354 1.16300 D40 -2.92302 -0.00009 0.00000 -0.08747 -0.08723 -3.01025 D41 1.00971 -0.00008 0.00000 -0.09590 -0.09571 0.91400 D42 3.02732 -0.00012 0.00000 -0.09902 -0.09841 2.92891 D43 -1.15223 -0.00011 0.00000 -0.09276 -0.09210 -1.24433 D44 3.08279 -0.00012 0.00000 -0.07196 -0.07175 3.01104 D45 -0.97148 -0.00006 0.00000 -0.06971 -0.06946 -1.04094 D46 0.97228 -0.00010 0.00000 -0.06534 -0.06537 0.90691 D47 0.95720 -0.00006 0.00000 -0.06366 -0.06370 0.89350 D48 -3.09707 -0.00001 0.00000 -0.06141 -0.06141 3.12471 D49 -1.15331 -0.00005 0.00000 -0.05704 -0.05732 -1.21063 D50 -1.09669 0.00016 0.00000 -0.04948 -0.05002 -1.14671 D51 1.13222 0.00021 0.00000 -0.04723 -0.04772 1.08449 D52 3.07598 0.00017 0.00000 -0.04286 -0.04364 3.03234 D53 -0.06365 0.00009 0.00000 0.13677 0.13646 0.07281 D54 2.09480 0.00004 0.00000 0.13810 0.13760 2.23240 D55 -2.15994 0.00008 0.00000 0.14678 0.14671 -2.01323 D56 -2.22769 0.00009 0.00000 0.14000 0.14017 -2.08752 D57 -0.06923 0.00005 0.00000 0.14133 0.14130 0.07207 D58 1.95921 0.00008 0.00000 0.15001 0.15042 2.10963 D59 2.02270 0.00007 0.00000 0.14487 0.14460 2.16730 D60 -2.10204 0.00002 0.00000 0.14620 0.14574 -1.95630 D61 -0.07359 0.00006 0.00000 0.15488 0.15486 0.08126 D62 -0.03823 0.00021 0.00000 0.08284 0.08263 0.04441 D63 -1.80315 0.00015 0.00000 0.06613 0.06647 -1.73668 D64 1.83939 0.00014 0.00000 0.04989 0.05011 1.88950 D65 1.74183 0.00013 0.00000 0.06809 0.06751 1.80934 D66 -0.02309 0.00006 0.00000 0.05138 0.05135 0.02826 D67 -2.66374 0.00005 0.00000 0.03515 0.03499 -2.62874 D68 -1.88715 0.00013 0.00000 0.05902 0.05859 -1.82857 D69 2.63111 0.00007 0.00000 0.04231 0.04243 2.67354 D70 -0.00954 0.00006 0.00000 0.02608 0.02607 0.01653 D71 1.20705 0.00001 0.00000 -0.01141 -0.01055 1.19650 D72 -1.94334 -0.00001 0.00000 -0.01421 -0.01318 -1.95652 D73 -0.43419 0.00001 0.00000 -0.02277 -0.02293 -0.45712 D74 2.69860 0.00000 0.00000 -0.02557 -0.02555 2.67305 D75 -3.11970 -0.00003 0.00000 -0.01911 -0.01946 -3.13915 D76 0.01310 -0.00005 0.00000 -0.02190 -0.02208 -0.00898 D77 -1.19613 0.00001 0.00000 -0.01395 -0.01473 -1.21085 D78 1.95671 -0.00001 0.00000 -0.01812 -0.01907 1.93764 D79 3.13337 -0.00003 0.00000 -0.01801 -0.01768 3.11570 D80 0.00302 -0.00006 0.00000 -0.02218 -0.02202 -0.01899 D81 0.45707 0.00000 0.00000 -0.02804 -0.02797 0.42910 D82 -2.67328 -0.00003 0.00000 -0.03221 -0.03231 -2.70559 D83 -0.01117 0.00001 0.00000 0.00790 0.00821 -0.00296 D84 3.12346 -0.00001 0.00000 0.00568 0.00613 3.12959 D85 0.00521 0.00003 0.00000 0.00840 0.00808 0.01329 D86 -3.12749 0.00001 0.00000 0.00511 0.00465 -3.12284 Item Value Threshold Converged? Maximum Force 0.001070 0.000450 NO RMS Force 0.000146 0.000300 YES Maximum Displacement 0.282548 0.001800 NO RMS Displacement 0.062965 0.001200 NO Predicted change in Energy=-2.588803D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.183769 1.398065 -0.271593 2 1 0 1.041271 2.486496 -0.173539 3 6 0 0.786325 0.731694 -1.427156 4 1 0 0.331258 1.281611 -2.264977 5 6 0 0.785003 -0.666191 -1.405898 6 1 0 0.338508 -1.231772 -2.237914 7 6 0 1.165162 -1.309616 -0.229515 8 1 0 1.001882 -2.395438 -0.123899 9 6 0 2.195466 -0.721180 0.660475 10 1 0 2.029995 -1.056325 1.719418 11 1 0 3.194229 -1.139185 0.350504 12 6 0 2.246785 0.798987 0.598055 13 1 0 2.183114 1.232804 1.630833 14 1 0 3.241569 1.116163 0.176365 15 6 0 -0.501377 -0.631127 0.977938 16 1 0 -0.160920 -1.297158 1.774457 17 6 0 -0.454331 0.775252 0.987559 18 1 0 -0.045640 1.397772 1.787730 19 6 0 -1.649849 -1.021114 0.113299 20 6 0 -1.586724 1.256079 0.148520 21 8 0 -2.140177 -2.082783 -0.236583 22 8 0 -2.020519 2.354284 -0.161218 23 8 0 -2.278077 0.143759 -0.370225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102089 0.000000 3 C 1.391883 2.171609 0.000000 4 H 2.171155 2.515945 1.100653 0.000000 5 C 2.388895 3.394675 1.398047 2.176657 0.000000 6 H 3.390712 4.310573 2.170959 2.513539 1.100677 7 C 2.708072 3.798545 2.396832 3.398964 1.393698 8 H 3.800732 4.882345 3.394687 4.307510 2.163528 9 C 2.526556 3.509548 2.907701 4.005585 2.502464 10 H 3.271736 4.136718 3.826833 4.922098 3.386711 11 H 3.296451 4.249165 3.529627 4.571389 3.018781 12 C 1.498394 2.212760 2.497790 3.478379 2.880865 13 H 2.155279 2.476147 3.399034 4.313825 3.844819 14 H 2.124776 2.615636 2.957587 3.802293 3.422727 15 C 2.918676 3.664046 3.049580 3.855949 2.709000 16 H 3.641256 4.422216 3.906897 4.817605 3.377507 17 C 2.157946 2.552122 2.715138 3.384159 3.056525 18 H 2.398387 2.492643 3.386933 4.071851 3.892193 19 C 3.745659 4.430319 3.373467 3.857917 2.891787 20 C 2.805760 2.919589 2.896393 3.082900 3.425847 21 O 4.813123 5.568114 4.231212 4.641284 3.454086 22 O 3.345743 3.064668 3.480484 3.332758 4.306210 23 O 3.683394 4.067576 3.294439 3.419565 3.333331 6 7 8 9 10 6 H 0.000000 7 C 2.173265 0.000000 8 H 2.502648 1.103098 0.000000 9 C 3.479893 1.483194 2.200687 0.000000 10 H 4.307248 2.147192 2.499611 1.122970 0.000000 11 H 3.855337 2.117211 2.570917 1.126205 1.798953 12 C 3.975955 2.510176 3.503620 1.522313 2.178677 13 H 4.944078 3.310743 4.199825 2.181697 2.295954 14 H 4.446268 3.218790 4.175847 2.168992 2.927222 15 C 3.377557 2.166944 2.566443 2.716957 2.671784 16 H 4.043863 2.403030 2.482354 2.669319 2.204799 17 C 3.880775 2.907008 3.661853 3.060673 3.172092 18 H 4.823679 3.586818 4.374936 3.283781 3.214890 19 C 3.086445 2.850445 2.996115 3.895614 4.015235 20 C 3.948543 3.781346 4.484269 4.298443 4.571169 21 O 3.297488 3.394569 3.159586 4.632113 4.719098 22 O 4.768382 4.855655 5.629934 5.282820 5.619226 23 O 3.496693 3.740052 4.155277 4.671514 4.936222 11 12 13 14 15 11 H 0.000000 12 C 2.171506 0.000000 13 H 2.878876 1.121999 0.000000 14 H 2.262556 1.126063 1.802612 0.000000 15 C 3.782764 3.121207 3.332717 4.207753 0.000000 16 H 3.648236 3.402174 3.451932 4.467096 1.092681 17 C 4.169280 2.729158 2.753048 3.799201 1.407198 18 H 4.358728 2.651241 2.240352 3.671722 2.231566 19 C 4.851319 4.327991 4.698368 5.338342 1.489523 20 C 5.351224 3.886747 4.050861 4.830400 2.329691 21 O 5.448939 5.314758 5.759445 6.274310 2.503604 22 O 6.297601 4.604924 4.705284 5.416315 3.538099 23 O 5.666703 4.673464 5.009239 5.631236 2.361070 16 17 18 19 20 16 H 0.000000 17 C 2.236109 0.000000 18 H 2.697427 1.093084 0.000000 19 C 2.247790 2.328202 3.350853 0.000000 20 C 3.345984 1.489125 2.254335 2.278340 0.000000 21 O 2.928984 3.536801 4.538633 1.220648 3.406261 22 O 4.531885 2.503193 2.934870 3.406768 1.220725 23 O 3.340398 2.359748 3.348596 1.409040 1.408660 21 22 23 21 O 0.000000 22 O 4.439320 0.000000 23 O 2.234807 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 1.272308 -1.351790 0.334435 2 1 0 1.105805 -2.437065 0.239274 3 6 0 0.826856 -0.661436 1.457967 4 1 0 0.308854 -1.189025 2.273295 5 6 0 0.865305 0.735632 1.422477 6 1 0 0.386942 1.322760 2.221188 7 6 0 1.330820 1.354730 0.263855 8 1 0 1.203951 2.443240 0.137857 9 6 0 2.394524 0.728357 -0.558372 10 1 0 2.300214 1.055378 -1.628524 11 1 0 3.384713 1.122929 -0.194812 12 6 0 2.400205 -0.791803 -0.477629 13 1 0 2.384767 -1.235846 -1.507906 14 1 0 3.359662 -1.130676 0.004684 15 6 0 -0.280750 0.707227 -1.031995 16 1 0 0.123679 1.354451 -1.813972 17 6 0 -0.272007 -0.699924 -1.024570 18 1 0 0.165209 -1.342576 -1.793124 19 6 0 -1.466372 1.138121 -0.239966 20 6 0 -1.464098 -1.140202 -0.248317 21 8 0 -1.946766 2.216643 0.069861 22 8 0 -1.945277 -2.222616 0.046669 23 8 0 -2.153524 -0.003656 0.217811 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2568678 0.8592210 0.6523751 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 468.7287922433 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 0.011560 -0.000120 0.001435 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) = -0.512763533000E-01 A.U. after 15 cycles NFock= 14 Conv=0.45D-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 0.005378954 -0.000935099 0.004398715 2 1 -0.000324186 -0.000049151 -0.000764988 3 6 -0.000220928 -0.000601138 0.000799310 4 1 0.000231453 -0.000523943 -0.000203142 5 6 -0.000062342 0.000140478 0.000489089 6 1 0.000109711 -0.000228573 0.000163481 7 6 -0.004294702 -0.003713448 -0.003968889 8 1 -0.000371762 -0.000088923 -0.000284026 9 6 0.003177965 0.003000435 0.002145890 10 1 0.000151320 0.000012394 0.000071028 11 1 0.000252827 0.000330720 -0.000117971 12 6 -0.002916631 0.002780609 -0.002772132 13 1 0.000074173 -0.000495458 0.000007941 14 1 -0.000210131 0.000174582 0.000136162 15 6 -0.000382297 -0.000640664 -0.000841216 16 1 0.000395321 -0.000004922 0.000000466 17 6 -0.000387966 0.000834018 0.000719514 18 1 -0.000451675 0.000232042 -0.000037725 19 6 -0.000498454 -0.000672044 0.000089724 20 6 0.000212394 0.000558608 -0.000206980 21 8 0.000042640 0.000241660 0.000068245 22 8 0.000016349 -0.000244987 0.000082558 23 8 0.000077965 -0.000107196 0.000024943 ------------------------------------------------------------------- Cartesian Forces: Max 0.005378954 RMS 0.001485807 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005044173 RMS 0.000663832 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 0.00398 0.00825 0.00858 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 --- 0.05989 0.06661 0.06821 0.07135 0.07484 Eigenvalues --- 0.08579 0.09477 0.09652 0.09826 0.10626 Eigenvalues --- 0.13564 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 0.41941 0.48632 0.60536 0.62025 Eigenvalues --- 0.75899 1.18746 1.19599 Eigenvectors required to have negative eigenvalues: R11 R4 R6 D33 D3 1 0.58028 0.54449 0.17357 0.12859 -0.12638 D69 D82 D30 D63 D65 1 0.12557 -0.12434 0.12162 0.11856 -0.11630 RFO step: Lambda0=1.357530851D-06 Lambda=-4.68865642D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01723832 RMS(Int)= 0.00015584 Iteration 2 RMS(Cart)= 0.00018750 RMS(Int)= 0.00005145 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005145 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 2.63028 0.00104 0.00000 0.00317 0.00320 2.63348 R3 2.83155 -0.00440 0.00000 -0.01850 -0.01852 2.81304 R4 4.07793 0.00080 0.00000 0.01344 0.01348 4.09141 R5 2.07993 -0.00020 0.00000 -0.00021 -0.00021 2.07972 R6 2.64193 -0.00010 0.00000 -0.00175 -0.00169 2.64024 R7 2.07998 -0.00005 0.00000 -0.00006 -0.00006 2.07991 R8 2.63371 -0.00169 0.00000 -0.00255 -0.00252 2.63119 R9 2.08455 0.00012 0.00000 -0.00167 -0.00167 2.08289 R10 2.80283 0.00504 0.00000 0.01953 0.01951 2.82234 R11 4.09493 0.00002 0.00000 -0.01065 -0.01070 4.08423 R12 2.12211 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 0.00154 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 0.00013 0.00000 0.00079 0.00079 2.06566 R18 2.65922 0.00122 0.00000 0.00225 0.00220 2.66142 R19 2.81479 0.00012 0.00000 0.00003 0.00002 2.81481 R20 2.06563 -0.00006 0.00000 -0.00053 -0.00053 2.06510 R21 2.81404 0.00001 0.00000 -0.00027 -0.00027 2.81377 R22 2.30669 -0.00025 0.00000 -0.00029 -0.00029 2.30640 R23 2.66270 0.00007 0.00000 -0.00022 -0.00020 2.66250 R24 2.30684 -0.00025 0.00000 -0.00032 -0.00032 2.30652 R25 2.66198 0.00034 0.00000 0.00099 0.00102 2.66300 A1 2.10571 -0.00012 0.00000 -0.01362 -0.01360 2.09211 A2 2.02078 -0.00003 0.00000 0.01419 0.01421 2.03499 A3 1.70618 -0.00002 0.00000 0.00438 0.00426 1.71044 A4 2.08634 0.00010 0.00000 0.00158 0.00150 2.08784 A5 1.70066 -0.00098 0.00000 -0.01310 -0.01310 1.68755 A6 1.65539 0.00116 0.00000 0.00437 0.00436 1.65975 A7 2.10694 0.00003 0.00000 0.00117 0.00118 2.10811 A8 2.05595 0.00113 0.00000 0.00954 0.00951 2.06546 A9 2.10686 -0.00113 0.00000 -0.00956 -0.00955 2.09730 A10 2.09749 0.00055 0.00000 0.00292 0.00293 2.10042 A11 2.06484 -0.00039 0.00000 -0.00098 -0.00102 2.06382 A12 2.10769 -0.00014 0.00000 -0.00101 -0.00100 2.10669 A13 2.08849 0.00018 0.00000 0.00621 0.00622 2.09471 A14 2.10925 -0.00123 0.00000 -0.01596 -0.01597 2.09328 A15 1.68706 0.00019 0.00000 -0.00090 -0.00092 1.68614 A16 2.02183 0.00105 0.00000 0.00717 0.00716 2.02899 A17 1.71228 0.00008 0.00000 0.00174 0.00177 1.71405 A18 1.64653 -0.00029 0.00000 0.00579 0.00571 1.65224 A19 1.92312 0.00014 0.00000 -0.00509 -0.00506 1.91806 A20 1.87930 0.00014 0.00000 -0.00214 -0.00204 1.87726 A21 1.97685 -0.00003 0.00000 0.00737 0.00716 1.98401 A22 1.85401 0.00002 0.00000 0.00365 0.00362 1.85763 A23 1.91948 -0.00018 0.00000 -0.00122 -0.00115 1.91833 A24 1.90652 -0.00009 0.00000 -0.00279 -0.00272 1.90380 A25 1.98137 0.00035 0.00000 0.00042 0.00021 1.98158 A26 1.91706 0.00017 0.00000 0.00755 0.00766 1.92472 A27 1.87210 -0.00021 0.00000 0.00045 0.00047 1.87257 A28 1.92458 -0.00033 0.00000 -0.00603 -0.00601 1.91856 A29 1.90330 -0.00004 0.00000 0.00014 0.00025 1.90354 A30 1.86077 0.00005 0.00000 -0.00261 -0.00266 1.85812 A31 1.54650 0.00021 0.00000 -0.00222 -0.00214 1.54436 A32 1.86609 0.00024 0.00000 0.00905 0.00893 1.87502 A33 1.75946 -0.00040 0.00000 -0.00501 -0.00496 1.75451 A34 2.20655 -0.00033 0.00000 -0.00458 -0.00455 2.20200 A35 2.09878 0.00003 0.00000 0.00280 0.00279 2.10158 A36 1.86650 0.00025 0.00000 0.00083 0.00082 1.86733 A37 1.88582 -0.00025 0.00000 -0.00436 -0.00445 1.88137 A38 1.54974 -0.00029 0.00000 -0.00053 -0.00050 1.54924 A39 1.72672 0.00057 0.00000 0.00783 0.00792 1.73464 A40 2.19775 0.00050 0.00000 0.00419 0.00422 2.20197 A41 1.86861 -0.00037 0.00000 -0.00053 -0.00058 1.86803 A42 2.10934 -0.00011 0.00000 -0.00504 -0.00504 2.10430 A43 2.35157 0.00022 0.00000 0.00052 0.00055 2.35211 A44 1.90341 -0.00031 0.00000 -0.00097 -0.00101 1.90240 A45 2.02816 0.00009 0.00000 0.00043 0.00046 2.02862 A46 2.35136 0.00004 0.00000 0.00119 0.00120 2.35256 A47 1.90259 0.00004 0.00000 -0.00028 -0.00031 1.90228 A48 2.02922 -0.00008 0.00000 -0.00092 -0.00091 2.02831 A49 1.88347 0.00039 0.00000 0.00123 0.00122 1.88469 D1 0.00909 0.00043 0.00000 0.01392 0.01384 0.02292 D2 -2.95832 0.00041 0.00000 0.00746 0.00732 -2.95099 D3 -2.72187 0.00056 0.00000 0.00462 0.00464 -2.71723 D4 0.59391 0.00053 0.00000 -0.00183 -0.00187 0.59204 D5 1.81772 -0.00025 0.00000 0.00697 0.00703 1.82475 D6 -1.14968 -0.00027 0.00000 0.00051 0.00051 -1.14917 D7 2.91548 0.00039 0.00000 0.02607 0.02602 2.94149 D8 0.75180 0.00044 0.00000 0.02787 0.02787 0.77967 D9 -1.26397 0.00041 0.00000 0.02682 0.02678 -1.23719 D10 -0.61742 0.00024 0.00000 0.02872 0.02867 -0.58875 D11 -2.78110 0.00029 0.00000 0.03052 0.03052 -2.75057 D12 1.48632 0.00027 0.00000 0.02947 0.02944 1.51575 D13 1.15210 -0.00018 0.00000 0.01636 0.01628 1.16838 D14 -1.01157 -0.00013 0.00000 0.01816 0.01813 -0.99344 D15 -3.02735 -0.00016 0.00000 0.01710 0.01704 -3.01030 D16 3.10613 -0.00058 0.00000 -0.00038 -0.00044 3.10569 D17 -0.94980 -0.00022 0.00000 0.00293 0.00291 -0.94689 D18 1.16316 -0.00034 0.00000 -0.00173 -0.00172 1.16144 D19 0.96889 -0.00022 0.00000 0.01590 0.01581 0.98470 D20 -3.08704 0.00014 0.00000 0.01922 0.01916 -3.06788 D21 -0.97407 0.00003 0.00000 0.01456 0.01452 -0.95955 D22 -1.13715 -0.00039 0.00000 0.01571 0.01571 -1.12144 D23 1.09011 -0.00003 0.00000 0.01902 0.01906 1.10917 D24 -3.08012 -0.00014 0.00000 0.01436 0.01442 -3.06569 D25 2.98193 0.00028 0.00000 0.00089 0.00089 2.98282 D26 0.01262 0.00020 0.00000 -0.00504 -0.00504 0.00758 D27 0.01451 0.00013 0.00000 -0.00669 -0.00669 0.00783 D28 -2.95480 0.00006 0.00000 -0.01262 -0.01262 -2.96741 D29 2.95068 0.00027 0.00000 0.00524 0.00523 2.95591 D30 -0.58204 0.00050 0.00000 -0.00071 -0.00067 -0.58271 D31 1.14791 0.00002 0.00000 0.00216 0.00211 1.15002 D32 -0.01758 0.00013 0.00000 -0.00113 -0.00113 -0.01872 D33 2.73288 0.00036 0.00000 -0.00708 -0.00702 2.72586 D34 -1.82035 -0.00013 0.00000 -0.00421 -0.00425 -1.82460 D35 2.66663 0.00000 0.00000 0.02614 0.02605 2.69268 D36 -1.60165 0.00018 0.00000 0.02661 0.02655 -1.57509 D37 0.50830 0.00015 0.00000 0.02625 0.02622 0.53452 D38 -0.85191 0.00006 0.00000 0.02046 0.02042 -0.83149 D39 1.16300 0.00024 0.00000 0.02092 0.02093 1.18392 D40 -3.01025 0.00021 0.00000 0.02056 0.02059 -2.98965 D41 0.91400 0.00018 0.00000 0.02659 0.02664 0.94064 D42 2.92891 0.00037 0.00000 0.02706 0.02714 2.95605 D43 -1.24433 0.00033 0.00000 0.02670 0.02680 -1.21753 D44 3.01104 0.00042 0.00000 0.02341 0.02342 3.03446 D45 -1.04094 0.00020 0.00000 0.01958 0.01962 -1.02132 D46 0.90691 0.00038 0.00000 0.02143 0.02141 0.92832 D47 0.89350 0.00017 0.00000 0.01681 0.01681 0.91031 D48 3.12471 -0.00005 0.00000 0.01298 0.01301 3.13772 D49 -1.21063 0.00014 0.00000 0.01483 0.01480 -1.19583 D50 -1.14671 -0.00085 0.00000 0.00806 0.00804 -1.13867 D51 1.08449 -0.00108 0.00000 0.00423 0.00424 1.08874 D52 3.03234 -0.00089 0.00000 0.00608 0.00603 3.03838 D53 0.07281 -0.00010 0.00000 -0.03636 -0.03643 0.03638 D54 2.23240 0.00012 0.00000 -0.03077 -0.03085 2.20155 D55 -2.01323 -0.00003 0.00000 -0.03729 -0.03733 -2.05056 D56 -2.08752 -0.00012 0.00000 -0.03412 -0.03413 -2.12164 D57 0.07207 0.00010 0.00000 -0.02853 -0.02854 0.04353 D58 2.10963 -0.00006 0.00000 -0.03506 -0.03503 2.07460 D59 2.16730 0.00000 0.00000 -0.03623 -0.03627 2.13103 D60 -1.95630 0.00022 0.00000 -0.03063 -0.03068 -1.98698 D61 0.08126 0.00007 0.00000 -0.03716 -0.03717 0.04410 D62 0.04441 -0.00085 0.00000 -0.02417 -0.02421 0.02020 D63 -1.73668 -0.00050 0.00000 -0.02198 -0.02197 -1.75865 D64 1.88950 -0.00047 0.00000 -0.01735 -0.01734 1.87217 D65 1.80934 -0.00053 0.00000 -0.02184 -0.02190 1.78745 D66 0.02826 -0.00018 0.00000 -0.01965 -0.01966 0.00860 D67 -2.62874 -0.00015 0.00000 -0.01502 -0.01503 -2.64377 D68 -1.82857 -0.00060 0.00000 -0.02263 -0.02268 -1.85124 D69 2.67354 -0.00025 0.00000 -0.02044 -0.02044 2.65309 D70 0.01653 -0.00022 0.00000 -0.01581 -0.01581 0.00072 D71 1.19650 -0.00005 0.00000 0.00673 0.00682 1.20331 D72 -1.95652 0.00001 0.00000 0.00566 0.00577 -1.95075 D73 -0.45712 -0.00006 0.00000 0.01169 0.01167 -0.44545 D74 2.67305 0.00000 0.00000 0.01063 0.01062 2.68367 D75 -3.13915 0.00014 0.00000 0.01489 0.01485 -3.12430 D76 -0.00898 0.00020 0.00000 0.01383 0.01381 0.00483 D77 -1.21085 -0.00007 0.00000 0.00843 0.00838 -1.20248 D78 1.93764 0.00003 0.00000 0.01114 0.01107 1.94871 D79 3.11570 0.00009 0.00000 0.01023 0.01025 3.12595 D80 -0.01899 0.00019 0.00000 0.01293 0.01294 -0.00605 D81 0.42910 -0.00009 0.00000 0.01157 0.01157 0.44066 D82 -2.70559 0.00001 0.00000 0.01428 0.01426 -2.69134 D83 -0.00296 -0.00008 0.00000 -0.00569 -0.00566 -0.00862 D84 3.12959 -0.00003 0.00000 -0.00653 -0.00649 3.12310 D85 0.01329 -0.00006 0.00000 -0.00418 -0.00421 0.00907 D86 -3.12284 0.00002 0.00000 -0.00205 -0.00209 -3.12493 Item Value Threshold Converged? Maximum Force 0.005044 0.000450 NO RMS Force 0.000664 0.000300 NO Maximum Displacement 0.080640 0.001800 NO RMS Displacement 0.017241 0.001200 NO Predicted change in Energy=-2.416959D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.199288 1.401620 -0.260388 2 1 0 1.055720 2.491281 -0.176761 3 6 0 0.795087 0.734960 -1.415485 4 1 0 0.351855 1.286602 -2.258354 5 6 0 0.774810 -0.661986 -1.402365 6 1 0 0.322819 -1.219402 -2.236874 7 6 0 1.151040 -1.315553 -0.231903 8 1 0 0.981174 -2.399499 -0.126611 9 6 0 2.203112 -0.723267 0.647265 10 1 0 2.060691 -1.075102 1.703730 11 1 0 3.197115 -1.128570 0.307831 12 6 0 2.246651 0.798755 0.608808 13 1 0 2.171801 1.209955 1.650338 14 1 0 3.245843 1.128190 0.206625 15 6 0 -0.499957 -0.625331 0.980090 16 1 0 -0.148739 -1.281497 1.780691 17 6 0 -0.461885 0.782516 0.982506 18 1 0 -0.069016 1.415617 1.781919 19 6 0 -1.651725 -1.028124 0.125750 20 6 0 -1.590046 1.250736 0.130985 21 8 0 -2.145094 -2.094346 -0.204945 22 8 0 -2.024200 2.343399 -0.196664 23 8 0 -2.279621 0.130123 -0.373552 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102256 0.000000 3 C 1.393579 2.164955 0.000000 4 H 2.173302 2.505935 1.100541 0.000000 5 C 2.396406 3.394718 1.397155 2.169931 0.000000 6 H 3.397713 4.307015 2.171923 2.506264 1.100643 7 C 2.717750 3.808427 2.394196 3.393584 1.392365 8 H 3.809721 4.891605 3.394210 4.304383 2.165430 9 C 2.519253 3.511245 2.892040 3.988652 2.498956 10 H 3.276267 4.155154 3.821987 4.918931 3.387032 11 H 3.273538 4.233643 3.494611 4.529224 3.001672 12 C 1.488596 2.213613 2.491760 3.471147 2.888753 13 H 2.152531 2.495140 3.394147 4.312303 3.843793 14 H 2.116896 2.607996 2.965143 3.804784 3.449577 15 C 2.921430 3.670382 3.044062 3.855982 2.702308 16 H 3.630744 4.417714 3.895183 4.812444 3.371733 17 C 2.165080 2.562596 2.707878 3.379267 3.050182 18 H 2.404123 2.501701 3.381325 4.064183 3.894630 19 C 3.765771 4.450615 3.386851 3.880237 2.890893 20 C 2.820696 2.938323 2.889024 3.079158 3.406202 21 O 4.838361 5.592314 4.256177 4.677826 3.465733 22 O 3.358852 3.083532 3.467128 3.318588 4.280246 23 O 3.705715 4.091246 3.302315 3.437236 3.318952 6 7 8 9 10 6 H 0.000000 7 C 2.171429 0.000000 8 H 2.505847 1.102216 0.000000 9 C 3.478492 1.493517 2.213994 0.000000 10 H 4.309221 2.152198 2.503904 1.122583 0.000000 11 H 3.839968 2.124312 2.591215 1.125846 1.800793 12 C 3.983967 2.525362 3.517257 1.523129 2.178251 13 H 4.942765 3.311038 4.195628 2.178183 2.288379 14 H 4.475036 3.248443 4.205277 2.170102 2.915545 15 C 3.373239 2.161279 2.562461 2.725242 2.698679 16 H 4.045622 2.396064 2.482827 2.669734 2.220383 17 C 3.871414 2.911737 3.665758 3.079282 3.214701 18 H 4.821573 3.606010 4.393233 3.320366 3.278025 19 C 3.085029 2.840074 2.979347 3.901881 4.034137 20 C 3.920127 3.772411 4.472331 4.307119 4.605532 21 O 3.314341 3.386996 3.142101 4.638212 4.729749 22 O 4.729113 4.844721 5.615359 5.290257 5.655438 23 O 3.473598 3.725518 4.134338 4.676028 4.960441 11 12 13 14 15 11 H 0.000000 12 C 2.169920 0.000000 13 H 2.884839 1.122263 0.000000 14 H 2.259554 1.126349 1.801266 0.000000 15 C 3.791244 3.116044 3.309954 4.207624 0.000000 16 H 3.658886 3.382108 3.407232 4.450557 1.093101 17 C 4.182789 2.734243 2.750456 3.803778 1.408364 18 H 4.394706 2.668150 2.254079 3.681365 2.234751 19 C 4.853297 4.332224 4.685372 5.351859 1.489533 20 C 5.348765 3.892666 4.057289 4.838033 2.330000 21 O 5.452968 5.321621 5.744220 6.294150 2.503755 22 O 6.290566 4.612470 4.722556 5.423350 3.538563 23 O 5.660675 4.679663 5.007727 5.644776 2.360140 16 17 18 19 20 16 H 0.000000 17 C 2.235020 0.000000 18 H 2.698293 1.092806 0.000000 19 C 2.249888 2.329842 3.349587 0.000000 20 C 3.348298 1.488981 2.250845 2.279700 0.000000 21 O 2.930683 3.538300 4.536251 1.220493 3.407418 22 O 4.535103 2.503522 2.932288 3.407324 1.220556 23 O 3.342767 2.359804 3.344447 1.408933 1.409200 21 22 23 21 O 0.000000 22 O 4.439399 0.000000 23 O 2.234903 2.234976 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 1.300938 -1.350603 0.310017 2 1 0 1.142217 -2.437351 0.216466 3 6 0 0.841648 -0.676874 1.440152 4 1 0 0.339090 -1.220394 2.254531 5 6 0 0.848308 0.720211 1.427880 6 1 0 0.358243 1.285721 2.235003 7 6 0 1.305279 1.367007 0.282666 8 1 0 1.162238 2.453983 0.169083 9 6 0 2.396259 0.755395 -0.533598 10 1 0 2.323191 1.110199 -1.596126 11 1 0 3.375846 1.141871 -0.135383 12 6 0 2.408978 -0.767189 -0.494839 13 1 0 2.388199 -1.176558 -1.539568 14 1 0 3.376291 -1.115440 -0.034743 15 6 0 -0.283744 0.708280 -1.025849 16 1 0 0.126431 1.358017 -1.803324 17 6 0 -0.271929 -0.700033 -1.028049 18 1 0 0.155638 -1.340118 -1.803744 19 6 0 -1.476302 1.132309 -0.240539 20 6 0 -1.457048 -1.147304 -0.245421 21 8 0 -1.968346 2.207484 0.061942 22 8 0 -1.930181 -2.231745 0.054394 23 8 0 -2.154187 -0.014129 0.219073 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578165 0.8583249 0.6508580 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 468.6201934456 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 -0.003411 0.000128 -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) = -0.514650402188E-01 A.U. after 14 cycles NFock= 13 Conv=0.46D-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 -0.001217523 -0.000391212 -0.001553771 2 1 0.000154613 0.000008688 0.000257763 3 6 -0.000030125 0.000473103 -0.000105380 4 1 -0.000066062 0.000230087 0.000029052 5 6 0.000208032 0.000024128 -0.000239173 6 1 -0.000151769 0.000059807 0.000006037 7 6 0.001758087 0.001091920 0.001430553 8 1 0.000054792 0.000063076 0.000136680 9 6 -0.001259207 -0.001035647 -0.000762273 10 1 0.000130158 -0.000011540 -0.000036804 11 1 -0.000116064 -0.000002638 -0.000153630 12 6 0.000606297 -0.000640697 0.000694290 13 1 -0.000189222 0.000023420 0.000002130 14 1 0.000131846 -0.000019314 0.000167952 15 6 -0.000038588 0.000022278 0.000301896 16 1 -0.000027507 0.000048570 -0.000005354 17 6 -0.000058488 0.000088873 -0.000112556 18 1 0.000176201 -0.000021718 -0.000078536 19 6 0.000042444 0.000274630 0.000097470 20 6 -0.000083826 -0.000306271 0.000051033 21 8 0.000013355 -0.000044817 -0.000064576 22 8 -0.000017111 0.000049912 -0.000002141 23 8 -0.000020334 0.000015361 -0.000060662 ------------------------------------------------------------------- Cartesian Forces: Max 0.001758087 RMS 0.000480275 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001879473 RMS 0.000220055 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 -0.00296 0.00387 0.00804 0.00841 Eigenvalues --- 0.00900 0.01204 0.01627 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 0.04513 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 0.37153 0.38859 Eigenvalues --- 0.41382 0.42003 0.48724 0.60603 0.62056 Eigenvalues --- 0.75897 1.18746 1.19600 Eigenvectors required to have negative eigenvalues: R11 R4 R6 D33 D3 1 0.58296 0.54399 0.17363 0.12602 -0.12494 D30 D69 D65 D82 D4 1 0.12298 0.11973 -0.11941 -0.11832 -0.11502 RFO step: Lambda0=1.344461704D-07 Lambda=-3.01169625D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07724539 RMS(Int)= 0.00246228 Iteration 2 RMS(Cart)= 0.00348458 RMS(Int)= 0.00059965 Iteration 3 RMS(Cart)= 0.00000549 RMS(Int)= 0.00059964 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00059964 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 2.08394 R2 2.63348 -0.00058 0.00000 -0.00505 -0.00491 2.62858 R3 2.81304 0.00104 0.00000 0.02082 0.02074 2.83378 R4 4.09141 -0.00016 0.00000 -0.03250 -0.03263 4.05878 R5 2.07972 0.00012 0.00000 0.00107 0.00107 2.08079 R6 2.64024 0.00005 0.00000 0.00108 0.00140 2.64164 R7 2.07991 0.00003 0.00000 -0.00017 -0.00017 2.07974 R8 2.63119 0.00061 0.00000 0.00713 0.00727 2.63846 R9 2.08289 -0.00006 0.00000 0.00179 0.00179 2.08467 R10 2.82234 -0.00188 0.00000 -0.03467 -0.03448 2.78786 R11 4.08423 0.00016 0.00000 0.02016 0.01999 4.10422 R12 2.12137 -0.00005 0.00000 -0.00048 -0.00048 2.12090 R13 2.12754 -0.00006 0.00000 0.00187 0.00187 2.12941 R14 2.87830 -0.00016 0.00000 -0.00209 -0.00193 2.87637 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 -0.00185 -0.00185 2.06381 R18 2.66142 -0.00027 0.00000 0.00197 0.00121 2.66263 R19 2.81481 -0.00002 0.00000 -0.00424 -0.00429 2.81052 R20 2.06510 -0.00001 0.00000 0.00089 0.00089 2.06600 R21 2.81377 -0.00001 0.00000 0.00420 0.00406 2.81783 R22 2.30640 0.00005 0.00000 0.00073 0.00073 2.30712 R23 2.66250 -0.00006 0.00000 0.00032 0.00061 2.66311 R24 2.30652 0.00005 0.00000 0.00032 0.00032 2.30684 R25 2.66300 -0.00012 0.00000 -0.00276 -0.00252 2.66048 A1 2.09211 -0.00004 0.00000 0.00676 0.00679 2.09890 A2 2.03499 -0.00003 0.00000 -0.02632 -0.02574 2.00925 A3 1.71044 -0.00006 0.00000 0.00683 0.00734 1.71779 A4 2.08784 0.00009 0.00000 0.01929 0.01885 2.10670 A5 1.68755 0.00038 0.00000 0.00351 0.00333 1.69088 A6 1.65975 -0.00038 0.00000 -0.00982 -0.01069 1.64906 A7 2.10811 -0.00002 0.00000 -0.00343 -0.00314 2.10497 A8 2.06546 -0.00043 0.00000 -0.01447 -0.01505 2.05041 A9 2.09730 0.00044 0.00000 0.01799 0.01823 2.11553 A10 2.10042 -0.00014 0.00000 -0.00189 -0.00164 2.09878 A11 2.06382 0.00011 0.00000 -0.00011 -0.00066 2.06316 A12 2.10669 0.00002 0.00000 0.00190 0.00218 2.10887 A13 2.09471 -0.00003 0.00000 -0.00576 -0.00556 2.08915 A14 2.09328 0.00034 0.00000 0.00649 0.00579 2.09907 A15 1.68614 -0.00006 0.00000 0.01503 0.01496 1.70110 A16 2.02899 -0.00030 0.00000 -0.00260 -0.00207 2.02692 A17 1.71405 -0.00005 0.00000 -0.01244 -0.01178 1.70227 A18 1.65224 0.00009 0.00000 0.00202 0.00122 1.65346 A19 1.91806 -0.00004 0.00000 0.01361 0.01461 1.93267 A20 1.87726 -0.00003 0.00000 -0.00326 -0.00291 1.87435 A21 1.98401 0.00004 0.00000 -0.00960 -0.01185 1.97216 A22 1.85763 0.00001 0.00000 -0.00128 -0.00161 1.85602 A23 1.91833 0.00004 0.00000 0.00004 0.00042 1.91875 A24 1.90380 -0.00002 0.00000 0.00079 0.00174 1.90554 A25 1.98158 -0.00010 0.00000 0.00248 0.00002 1.98159 A26 1.92472 -0.00001 0.00000 -0.01429 -0.01377 1.91095 A27 1.87257 0.00009 0.00000 0.01068 0.01166 1.88424 A28 1.91856 0.00006 0.00000 0.00199 0.00268 1.92125 A29 1.90354 -0.00002 0.00000 -0.00137 -0.00069 1.90285 A30 1.85812 -0.00002 0.00000 0.00076 0.00043 1.85855 A31 1.54436 -0.00010 0.00000 0.00354 0.00419 1.54855 A32 1.87502 -0.00012 0.00000 0.00223 -0.00004 1.87498 A33 1.75451 0.00022 0.00000 -0.03737 -0.03596 1.71854 A34 2.20200 0.00010 0.00000 0.00431 0.00429 2.20629 A35 2.10158 0.00002 0.00000 0.00833 0.00811 2.10969 A36 1.86733 -0.00011 0.00000 0.00185 0.00173 1.86906 A37 1.88137 0.00002 0.00000 -0.00837 -0.01042 1.87095 A38 1.54924 0.00005 0.00000 0.00002 0.00104 1.55028 A39 1.73464 -0.00007 0.00000 0.03642 0.03720 1.77184 A40 2.20197 -0.00013 0.00000 -0.00307 -0.00331 2.19866 A41 1.86803 0.00008 0.00000 -0.00482 -0.00446 1.86357 A42 2.10430 0.00006 0.00000 -0.00457 -0.00494 2.09936 A43 2.35211 -0.00006 0.00000 -0.00100 -0.00087 2.35124 A44 1.90240 0.00013 0.00000 0.00208 0.00175 1.90415 A45 2.02862 -0.00007 0.00000 -0.00120 -0.00106 2.02756 A46 2.35256 -0.00003 0.00000 -0.00314 -0.00293 2.34962 A47 1.90228 0.00003 0.00000 0.00337 0.00294 1.90523 A48 2.02831 -0.00001 0.00000 -0.00018 0.00002 2.02833 A49 1.88469 -0.00014 0.00000 -0.00261 -0.00261 1.88208 D1 0.02292 -0.00013 0.00000 -0.01611 -0.01601 0.00691 D2 -2.95099 -0.00014 0.00000 -0.01845 -0.01803 -2.96902 D3 -2.71723 -0.00017 0.00000 -0.00937 -0.00988 -2.72712 D4 0.59204 -0.00019 0.00000 -0.01171 -0.01190 0.58014 D5 1.82475 0.00003 0.00000 -0.00415 -0.00345 1.82129 D6 -1.14917 0.00001 0.00000 -0.00649 -0.00547 -1.15464 D7 2.94149 -0.00008 0.00000 0.08656 0.08645 3.02794 D8 0.77967 -0.00009 0.00000 0.09315 0.09344 0.87311 D9 -1.23719 -0.00011 0.00000 0.09374 0.09371 -1.14348 D10 -0.58875 -0.00005 0.00000 0.08705 0.08730 -0.50145 D11 -2.75057 -0.00005 0.00000 0.09364 0.09430 -2.65628 D12 1.51575 -0.00007 0.00000 0.09423 0.09456 1.61032 D13 1.16838 0.00019 0.00000 0.08911 0.08839 1.25677 D14 -0.99344 0.00019 0.00000 0.09570 0.09539 -0.89806 D15 -3.01030 0.00017 0.00000 0.09629 0.09565 -2.91465 D16 3.10569 0.00023 0.00000 0.10991 0.11022 -3.06727 D17 -0.94689 0.00011 0.00000 0.10477 0.10482 -0.84207 D18 1.16144 0.00017 0.00000 0.10281 0.10315 1.26459 D19 0.98470 0.00020 0.00000 0.10056 0.10070 1.08540 D20 -3.06788 0.00008 0.00000 0.09542 0.09529 -2.97258 D21 -0.95955 0.00014 0.00000 0.09346 0.09363 -0.86592 D22 -1.12144 0.00011 0.00000 0.08211 0.08291 -1.03854 D23 1.10917 -0.00001 0.00000 0.07697 0.07750 1.18667 D24 -3.06569 0.00005 0.00000 0.07500 0.07584 -2.98986 D25 2.98282 -0.00012 0.00000 -0.03206 -0.03232 2.95050 D26 0.00758 -0.00007 0.00000 -0.03160 -0.03171 -0.02414 D27 0.00783 -0.00009 0.00000 -0.03228 -0.03220 -0.02437 D28 -2.96741 -0.00004 0.00000 -0.03183 -0.03159 -2.99901 D29 2.95591 -0.00007 0.00000 -0.00954 -0.00958 2.94632 D30 -0.58271 -0.00011 0.00000 -0.01548 -0.01530 -0.59801 D31 1.15002 0.00003 0.00000 -0.00268 -0.00346 1.14657 D32 -0.01872 -0.00001 0.00000 -0.00871 -0.00859 -0.02731 D33 2.72586 -0.00005 0.00000 -0.01465 -0.01431 2.71155 D34 -1.82460 0.00010 0.00000 -0.00185 -0.00246 -1.82706 D35 2.69268 0.00001 0.00000 0.09638 0.09615 2.78883 D36 -1.57509 -0.00001 0.00000 0.10018 0.10028 -1.47481 D37 0.53452 -0.00003 0.00000 0.09285 0.09309 0.62761 D38 -0.83149 0.00003 0.00000 0.08986 0.08977 -0.74171 D39 1.18392 0.00001 0.00000 0.09366 0.09391 1.27783 D40 -2.98965 -0.00002 0.00000 0.08633 0.08672 -2.90294 D41 0.94064 -0.00004 0.00000 0.07637 0.07673 1.01737 D42 2.95605 -0.00006 0.00000 0.08018 0.08087 3.03692 D43 -1.21753 -0.00009 0.00000 0.07284 0.07368 -1.14385 D44 3.03446 -0.00008 0.00000 0.08301 0.08333 3.11779 D45 -1.02132 -0.00003 0.00000 0.08941 0.08950 -0.93182 D46 0.92832 -0.00010 0.00000 0.07678 0.07690 1.00522 D47 0.91031 -0.00002 0.00000 0.08816 0.08823 0.99854 D48 3.13772 0.00002 0.00000 0.09455 0.09440 -3.05107 D49 -1.19583 -0.00004 0.00000 0.08192 0.08180 -1.11403 D50 -1.13867 0.00028 0.00000 0.09248 0.09204 -1.04663 D51 1.08874 0.00032 0.00000 0.09888 0.09820 1.18694 D52 3.03838 0.00026 0.00000 0.08624 0.08561 3.12398 D53 0.03638 -0.00006 0.00000 -0.12308 -0.12256 -0.08618 D54 2.20155 -0.00010 0.00000 -0.13850 -0.13854 2.06301 D55 -2.05056 -0.00010 0.00000 -0.13725 -0.13689 -2.18746 D56 -2.12164 -0.00007 0.00000 -0.13399 -0.13340 -2.25504 D57 0.04353 -0.00011 0.00000 -0.14941 -0.14937 -0.10584 D58 2.07460 -0.00011 0.00000 -0.14816 -0.14773 1.92687 D59 2.13103 -0.00010 0.00000 -0.13293 -0.13269 1.99834 D60 -1.98698 -0.00013 0.00000 -0.14836 -0.14867 -2.13565 D61 0.04410 -0.00013 0.00000 -0.14710 -0.14703 -0.10293 D62 0.02020 0.00025 0.00000 -0.10283 -0.10224 -0.08204 D63 -1.75865 0.00024 0.00000 -0.09456 -0.09362 -1.85227 D64 1.87217 0.00021 0.00000 -0.06723 -0.06651 1.80566 D65 1.78745 0.00007 0.00000 -0.09435 -0.09470 1.69275 D66 0.00860 0.00006 0.00000 -0.08608 -0.08608 -0.07748 D67 -2.64377 0.00003 0.00000 -0.05874 -0.05896 -2.70274 D68 -1.85124 0.00010 0.00000 -0.06239 -0.06247 -1.91372 D69 2.65309 0.00009 0.00000 -0.05412 -0.05385 2.59924 D70 0.00072 0.00006 0.00000 -0.02679 -0.02674 -0.02601 D71 1.20331 0.00001 0.00000 0.05701 0.05818 1.26149 D72 -1.95075 0.00003 0.00000 0.04385 0.04528 -1.90546 D73 -0.44545 -0.00001 0.00000 0.07344 0.07331 -0.37214 D74 2.68367 0.00001 0.00000 0.06027 0.06042 2.74409 D75 -3.12430 -0.00007 0.00000 0.04492 0.04441 -3.07989 D76 0.00483 -0.00005 0.00000 0.03176 0.03151 0.03634 D77 -1.20248 -0.00001 0.00000 0.02491 0.02364 -1.17883 D78 1.94871 -0.00004 0.00000 0.01742 0.01590 1.96461 D79 3.12595 -0.00002 0.00000 0.02101 0.02150 -3.13573 D80 -0.00605 -0.00006 0.00000 0.01352 0.01376 0.00770 D81 0.44066 0.00002 0.00000 0.04599 0.04622 0.48688 D82 -2.69134 -0.00002 0.00000 0.03850 0.03847 -2.65287 D83 -0.00862 0.00001 0.00000 -0.02319 -0.02273 -0.03135 D84 3.12310 0.00003 0.00000 -0.03362 -0.03294 3.09016 D85 0.00907 0.00002 0.00000 0.00646 0.00598 0.01506 D86 -3.12493 0.00000 0.00000 0.00056 -0.00014 -3.12507 Item Value Threshold Converged? Maximum Force 0.001879 0.000450 NO RMS Force 0.000220 0.000300 YES Maximum Displacement 0.344123 0.001800 NO RMS Displacement 0.077276 0.001200 NO Predicted change in Energy=-1.152632D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.219665 1.401691 -0.248041 2 1 0 1.129509 2.495822 -0.143810 3 6 0 0.815784 0.773772 -1.421682 4 1 0 0.408810 1.360420 -2.259927 5 6 0 0.755202 -0.622804 -1.418134 6 1 0 0.274934 -1.159058 -2.250593 7 6 0 1.129685 -1.296723 -0.254089 8 1 0 0.919314 -2.375112 -0.155165 9 6 0 2.209471 -0.764405 0.598626 10 1 0 2.141979 -1.187814 1.635831 11 1 0 3.186596 -1.127690 0.170828 12 6 0 2.224601 0.756438 0.658859 13 1 0 2.053956 1.102124 1.713235 14 1 0 3.246024 1.125185 0.363188 15 6 0 -0.475793 -0.575530 1.018426 16 1 0 -0.071496 -1.182732 1.831184 17 6 0 -0.473212 0.831532 0.944516 18 1 0 -0.125835 1.514935 1.723969 19 6 0 -1.628279 -1.053579 0.208988 20 6 0 -1.606872 1.217907 0.056259 21 8 0 -2.120663 -2.146443 -0.022843 22 8 0 -2.054933 2.278204 -0.350172 23 8 0 -2.271725 0.054938 -0.376818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102776 0.000000 3 C 1.390983 2.167218 0.000000 4 H 2.169533 2.507289 1.101108 0.000000 5 C 2.383993 3.389666 1.397894 2.182150 0.000000 6 H 3.385287 4.304298 2.171508 2.523049 1.100552 7 C 2.699921 3.794148 2.397656 3.406384 1.396211 8 H 3.789865 4.875480 3.395623 4.317967 2.166243 9 C 2.527555 3.513774 2.896548 3.991063 2.490435 10 H 3.332443 4.214427 3.867170 4.967324 3.401337 11 H 3.231414 4.178569 3.431092 4.451444 2.948115 12 C 1.499572 2.206572 2.512710 3.490158 2.894018 13 H 2.152298 2.499122 3.386530 4.308043 3.803631 14 H 2.134523 2.572028 3.035674 3.871156 3.526013 15 C 2.896191 3.655268 3.072932 3.908711 2.730276 16 H 3.559427 4.344510 3.898244 4.841023 3.399267 17 C 2.147815 2.554022 2.695133 3.365433 3.034174 18 H 2.389983 2.454919 3.366168 4.022580 3.901149 19 C 3.787877 4.508670 3.460020 4.009072 2.917889 20 C 2.848805 3.026694 2.872426 3.073760 3.337880 21 O 4.878295 5.668233 4.371170 4.868353 3.541033 22 O 3.391415 3.198533 3.413571 3.249541 4.177709 23 O 3.744346 4.192922 3.337839 3.526421 3.271996 6 7 8 9 10 6 H 0.000000 7 C 2.176139 0.000000 8 H 2.506957 1.103161 0.000000 9 C 3.466444 1.475270 2.197062 0.000000 10 H 4.311726 2.146719 2.472297 1.122331 0.000000 11 H 3.787088 2.107132 2.608236 1.126836 1.800298 12 C 3.991896 2.499557 3.488985 1.522111 2.177480 13 H 4.897938 3.237144 4.107249 2.179557 2.292936 14 H 4.569135 3.274990 4.234896 2.168046 2.861556 15 C 3.404494 2.171860 2.561667 2.724435 2.758408 16 H 4.096520 2.409189 2.519733 2.626215 2.222085 17 C 3.838085 2.921541 3.664832 3.140612 3.375634 18 H 4.807078 3.659845 4.444766 3.451875 3.529250 19 C 3.111733 2.807120 2.892972 3.868302 4.033454 20 C 3.809557 3.729400 4.397284 4.334535 4.726143 21 O 3.417116 3.367530 3.051436 4.587626 4.673359 22 O 4.566689 4.788646 5.526077 5.323798 5.794098 23 O 3.386781 3.662190 4.017089 4.658747 5.007592 11 12 13 14 15 11 H 0.000000 12 C 2.171071 0.000000 13 H 2.938361 1.122643 0.000000 14 H 2.261854 1.125478 1.801163 0.000000 15 C 3.799525 3.032417 3.113986 4.144115 0.000000 16 H 3.657181 3.225955 3.122822 4.299701 1.092120 17 C 4.222717 2.713934 2.655320 3.775830 1.409004 18 H 4.513082 2.689670 2.218561 3.656920 2.233899 19 C 4.815596 4.280564 4.524230 5.341312 1.487261 20 C 5.337816 3.905927 4.020029 4.863476 2.328415 21 O 5.407620 5.269986 5.567278 6.297134 2.501521 22 O 6.272573 4.652776 4.745922 5.471606 3.537024 23 O 5.611754 4.667084 4.916953 5.669090 2.359993 16 17 18 19 20 16 H 0.000000 17 C 2.237144 0.000000 18 H 2.700343 1.093278 0.000000 19 C 2.252060 2.329984 3.339127 0.000000 20 C 3.357202 1.491131 2.250100 2.276715 0.000000 21 O 2.926643 3.538109 4.520661 1.220877 3.404275 22 O 4.546473 2.504180 2.933609 3.405212 1.220727 23 O 3.353820 2.362979 3.339123 1.409255 1.407864 21 22 23 21 O 0.000000 22 O 4.437225 0.000000 23 O 2.234770 2.233970 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 1.337169 -1.365284 0.200803 2 1 0 1.244589 -2.448158 0.013915 3 6 0 0.872701 -0.817364 1.391974 4 1 0 0.414663 -1.457094 2.162289 5 6 0 0.823188 0.576570 1.484722 6 1 0 0.300959 1.058114 2.325322 7 6 0 1.267805 1.326796 0.394364 8 1 0 1.071661 2.411870 0.361093 9 6 0 2.389752 0.843600 -0.432786 10 1 0 2.384035 1.340151 -1.439280 11 1 0 3.344012 1.164225 0.073521 12 6 0 2.396520 -0.669233 -0.600449 13 1 0 2.282851 -0.937371 -1.684658 14 1 0 3.396801 -1.069915 -0.275496 15 6 0 -0.268991 0.716350 -1.013680 16 1 0 0.185098 1.374808 -1.757295 17 6 0 -0.281428 -0.692347 -1.040329 18 1 0 0.104004 -1.322858 -1.846030 19 6 0 -1.461503 1.149333 -0.237544 20 6 0 -1.466249 -1.127360 -0.246331 21 8 0 -1.957717 2.228723 0.043932 22 8 0 -1.944647 -2.208461 0.057859 23 8 0 -2.145442 0.009721 0.230978 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2572864 0.8595182 0.6530257 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 468.8268230673 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= 0.999741 -0.022744 -0.000456 -0.001111 Ang= -2.61 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.508734445287E-01 A.U. after 15 cycles NFock= 14 Conv=0.89D-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 0.005613673 0.001739590 0.007174385 2 1 -0.000608743 -0.000038693 -0.000622679 3 6 0.000394156 -0.003022078 -0.000016085 4 1 -0.000176847 -0.001208244 0.000164353 5 6 0.000075719 -0.000492557 0.000648316 6 1 0.000228461 -0.000231641 0.000201754 7 6 -0.009827949 -0.005377455 -0.008109506 8 1 -0.000400525 -0.000265973 -0.000624147 9 6 0.007272696 0.005195401 0.004930708 10 1 -0.000071032 -0.000130364 0.000252897 11 1 0.000592763 0.000114878 0.000289834 12 6 -0.002602914 0.003200241 -0.003043499 13 1 0.000377245 -0.000146200 -0.000032914 14 1 -0.000585474 0.000329039 -0.000480495 15 6 0.000519877 -0.000031717 -0.001743189 16 1 -0.000657090 0.000122619 0.000578932 17 6 -0.000390040 -0.000284766 0.000261194 18 1 0.000238620 0.000232624 -0.000147389 19 6 -0.000787656 -0.001156969 0.000406873 20 6 0.000274062 0.001503031 -0.000473599 21 8 0.000616080 0.000143841 -0.000631401 22 8 -0.000134100 -0.000181494 0.000377061 23 8 0.000039016 -0.000013114 0.000638595 ------------------------------------------------------------------- Cartesian Forces: Max 0.009827949 RMS 0.002504347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010725745 RMS 0.001165892 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 --- -0.08579 0.00111 0.00257 0.00801 0.00850 Eigenvalues --- 0.00938 0.01199 0.01624 0.01708 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 --- 0.06231 0.06676 0.06827 0.07160 0.07514 Eigenvalues --- 0.08676 0.09487 0.09702 0.09882 0.10683 Eigenvalues --- 0.13571 0.15224 0.16969 0.17522 0.24263 Eigenvalues --- 0.29139 0.30002 0.30314 0.31740 0.32294 Eigenvalues --- 0.32364 0.32469 0.33634 0.33786 0.34855 Eigenvalues --- 0.35776 0.36295 0.37040 0.37236 0.38866 Eigenvalues --- 0.41373 0.42105 0.48794 0.60690 0.62109 Eigenvalues --- 0.75973 1.18745 1.19600 Eigenvectors required to have negative eigenvalues: R11 R4 R6 D33 D3 1 -0.58372 -0.54586 -0.17230 -0.12689 0.12440 D30 D69 D63 D82 D4 1 -0.12282 -0.12256 -0.12042 0.11661 0.11547 RFO step: Lambda0=4.695161325D-07 Lambda=-1.08207238D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03360318 RMS(Int)= 0.00045117 Iteration 2 RMS(Cart)= 0.00063392 RMS(Int)= 0.00010078 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00010078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08394 -0.00005 0.00000 -0.00065 -0.00065 2.08329 R2 2.62858 0.00340 0.00000 0.00489 0.00491 2.63348 R3 2.83378 -0.00489 0.00000 -0.01739 -0.01744 2.81634 R4 4.05878 0.00039 0.00000 0.01932 0.01933 4.07811 R5 2.08079 -0.00070 0.00000 -0.00094 -0.00094 2.07985 R6 2.64164 -0.00039 0.00000 -0.00084 -0.00083 2.64081 R7 2.07974 -0.00014 0.00000 0.00008 0.00008 2.07983 R8 2.63846 -0.00320 0.00000 -0.00587 -0.00588 2.63258 R9 2.08467 0.00028 0.00000 -0.00180 -0.00180 2.08288 R10 2.78786 0.01073 0.00000 0.03098 0.03106 2.81892 R11 4.10422 -0.00008 0.00000 -0.01320 -0.01324 4.09098 R12 2.12090 0.00029 0.00000 -0.00029 -0.00029 2.12060 R13 2.12941 0.00037 0.00000 -0.00120 -0.00120 2.12822 R14 2.87637 0.00079 0.00000 0.00129 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 2.06381 0.00012 0.00000 0.00118 0.00118 2.06499 R18 2.66263 0.00115 0.00000 0.00040 0.00031 2.66294 R19 2.81052 0.00005 0.00000 0.00232 0.00233 2.81284 R20 2.06600 0.00012 0.00000 -0.00018 -0.00018 2.06582 R21 2.81783 0.00011 0.00000 -0.00218 -0.00221 2.81562 R22 2.30712 -0.00026 0.00000 -0.00054 -0.00054 2.30658 R23 2.66311 0.00018 0.00000 -0.00014 -0.00008 2.66302 R24 2.30684 -0.00023 0.00000 -0.00036 -0.00036 2.30648 R25 2.66048 0.00046 0.00000 0.00145 0.00148 2.66196 A1 2.09890 0.00060 0.00000 -0.00489 -0.00496 2.09394 A2 2.00925 -0.00026 0.00000 0.01666 0.01677 2.02603 A3 1.71779 0.00003 0.00000 -0.00397 -0.00395 1.71384 A4 2.10670 -0.00036 0.00000 -0.01011 -0.01012 2.09657 A5 1.69088 -0.00186 0.00000 -0.00749 -0.00752 1.68336 A6 1.64906 0.00197 0.00000 0.00772 0.00752 1.65658 A7 2.10497 0.00000 0.00000 0.00148 0.00150 2.10647 A8 2.05041 0.00217 0.00000 0.01371 0.01368 2.06409 A9 2.11553 -0.00219 0.00000 -0.01573 -0.01573 2.09980 A10 2.09878 0.00073 0.00000 0.00177 0.00179 2.10057 A11 2.06316 -0.00068 0.00000 -0.00069 -0.00075 2.06241 A12 2.10887 -0.00007 0.00000 -0.00134 -0.00131 2.10756 A13 2.08915 0.00001 0.00000 0.00592 0.00596 2.09511 A14 2.09907 -0.00149 0.00000 -0.01094 -0.01103 2.08804 A15 1.70110 0.00034 0.00000 -0.00767 -0.00767 1.69343 A16 2.02692 0.00145 0.00000 0.00472 0.00477 2.03169 A17 1.70227 0.00032 0.00000 0.00665 0.00677 1.70904 A18 1.65346 -0.00061 0.00000 0.00199 0.00179 1.65525 A19 1.93267 0.00038 0.00000 -0.00979 -0.00963 1.92304 A20 1.87435 0.00021 0.00000 -0.00039 -0.00041 1.87394 A21 1.97216 -0.00050 0.00000 0.00864 0.00838 1.98055 A22 1.85602 -0.00015 0.00000 0.00248 0.00243 1.85845 A23 1.91875 -0.00010 0.00000 0.00072 0.00072 1.91947 A24 1.90554 0.00018 0.00000 -0.00194 -0.00178 1.90376 A25 1.98159 0.00059 0.00000 0.00191 0.00153 1.98312 A26 1.91095 -0.00013 0.00000 0.00815 0.00819 1.91914 A27 1.88424 -0.00050 0.00000 -0.00715 -0.00695 1.87729 A28 1.92125 -0.00022 0.00000 -0.00341 -0.00330 1.91795 A29 1.90285 0.00012 0.00000 0.00112 0.00121 1.90406 A30 1.85855 0.00011 0.00000 -0.00092 -0.00096 1.85759 A31 1.54855 0.00063 0.00000 0.00001 0.00008 1.54863 A32 1.87498 0.00048 0.00000 0.00632 0.00596 1.88094 A33 1.71854 -0.00110 0.00000 0.01154 0.01181 1.73035 A34 2.20629 -0.00054 0.00000 -0.00475 -0.00475 2.20155 A35 2.10969 -0.00011 0.00000 -0.00296 -0.00301 2.10668 A36 1.86906 0.00057 0.00000 -0.00031 -0.00041 1.86865 A37 1.87095 -0.00008 0.00000 0.00300 0.00274 1.87369 A38 1.55028 -0.00060 0.00000 -0.00578 -0.00560 1.54468 A39 1.77184 0.00070 0.00000 -0.00940 -0.00937 1.76248 A40 2.19866 0.00073 0.00000 0.00394 0.00386 2.20252 A41 1.86357 -0.00042 0.00000 0.00221 0.00229 1.86587 A42 2.09936 -0.00027 0.00000 -0.00002 -0.00010 2.09926 A43 2.35124 0.00033 0.00000 0.00137 0.00136 2.35260 A44 1.90415 -0.00066 0.00000 -0.00170 -0.00176 1.90239 A45 2.02756 0.00033 0.00000 0.00059 0.00058 2.02814 A46 2.34962 0.00007 0.00000 0.00186 0.00189 2.35152 A47 1.90523 -0.00016 0.00000 -0.00192 -0.00202 1.90321 A48 2.02833 0.00009 0.00000 0.00005 0.00008 2.02842 A49 1.88208 0.00068 0.00000 0.00244 0.00243 1.88451 D1 0.00691 0.00048 0.00000 0.00683 0.00685 0.01376 D2 -2.96902 0.00082 0.00000 0.01191 0.01199 -2.95703 D3 -2.72712 0.00060 0.00000 -0.00169 -0.00177 -2.72888 D4 0.58014 0.00094 0.00000 0.00339 0.00338 0.58352 D5 1.82129 -0.00050 0.00000 -0.00393 -0.00383 1.81746 D6 -1.15464 -0.00016 0.00000 0.00114 0.00132 -1.15332 D7 3.02794 0.00033 0.00000 -0.03191 -0.03190 2.99604 D8 0.87311 0.00030 0.00000 -0.03498 -0.03492 0.83819 D9 -1.14348 0.00051 0.00000 -0.03429 -0.03427 -1.17775 D10 -0.50145 0.00041 0.00000 -0.02820 -0.02813 -0.52958 D11 -2.65628 0.00038 0.00000 -0.03128 -0.03115 -2.68743 D12 1.61032 0.00059 0.00000 -0.03059 -0.03050 1.57982 D13 1.25677 -0.00063 0.00000 -0.03420 -0.03432 1.22245 D14 -0.89806 -0.00066 0.00000 -0.03728 -0.03734 -0.93540 D15 -2.91465 -0.00045 0.00000 -0.03659 -0.03669 -2.95134 D16 -3.06727 -0.00094 0.00000 -0.05244 -0.05234 -3.11961 D17 -0.84207 -0.00040 0.00000 -0.04976 -0.04974 -0.89181 D18 1.26459 -0.00074 0.00000 -0.05200 -0.05191 1.21268 D19 1.08540 -0.00110 0.00000 -0.04455 -0.04446 1.04093 D20 -2.97258 -0.00057 0.00000 -0.04188 -0.04186 -3.01445 D21 -0.86592 -0.00090 0.00000 -0.04411 -0.04403 -0.90995 D22 -1.03854 -0.00080 0.00000 -0.03445 -0.03428 -1.07281 D23 1.18667 -0.00026 0.00000 -0.03177 -0.03168 1.15499 D24 -2.98986 -0.00060 0.00000 -0.03401 -0.03385 -3.02370 D25 2.95050 0.00027 0.00000 0.01358 0.01354 2.96404 D26 -0.02414 0.00038 0.00000 0.01548 0.01545 -0.00868 D27 -0.02437 0.00039 0.00000 0.01694 0.01695 -0.00742 D28 -2.99901 0.00050 0.00000 0.01884 0.01886 -2.98014 D29 2.94632 0.00023 0.00000 0.00425 0.00428 2.95060 D30 -0.59801 0.00050 0.00000 0.00449 0.00452 -0.59349 D31 1.14657 -0.00036 0.00000 -0.00046 -0.00056 1.14601 D32 -0.02731 0.00026 0.00000 0.00586 0.00589 -0.02141 D33 2.71155 0.00053 0.00000 0.00610 0.00613 2.71768 D34 -1.82706 -0.00034 0.00000 0.00115 0.00106 -1.82600 D35 2.78883 0.00004 0.00000 -0.03160 -0.03160 2.75723 D36 -1.47481 0.00018 0.00000 -0.03405 -0.03400 -1.50881 D37 0.62761 0.00024 0.00000 -0.03145 -0.03134 0.59627 D38 -0.74171 0.00000 0.00000 -0.03093 -0.03093 -0.77265 D39 1.27783 0.00015 0.00000 -0.03339 -0.03334 1.24450 D40 -2.90294 0.00021 0.00000 -0.03078 -0.03067 -2.93361 D41 1.01737 0.00031 0.00000 -0.02157 -0.02149 0.99588 D42 3.03692 0.00046 0.00000 -0.02403 -0.02390 3.01302 D43 -1.14385 0.00051 0.00000 -0.02142 -0.02123 -1.16508 D44 3.11779 0.00031 0.00000 -0.03145 -0.03139 3.08640 D45 -0.93182 0.00008 0.00000 -0.03516 -0.03514 -0.96696 D46 1.00522 0.00039 0.00000 -0.02919 -0.02914 0.97608 D47 0.99854 0.00014 0.00000 -0.03734 -0.03731 0.96123 D48 -3.05107 -0.00009 0.00000 -0.04105 -0.04107 -3.09214 D49 -1.11403 0.00023 0.00000 -0.03508 -0.03507 -1.14910 D50 -1.04663 -0.00128 0.00000 -0.04361 -0.04366 -1.09029 D51 1.18694 -0.00151 0.00000 -0.04732 -0.04741 1.13953 D52 3.12398 -0.00120 0.00000 -0.04135 -0.04141 3.08257 D53 -0.08618 0.00022 0.00000 0.04179 0.04195 -0.04424 D54 2.06301 0.00031 0.00000 0.05123 0.05126 2.11427 D55 -2.18746 0.00039 0.00000 0.04884 0.04893 -2.13853 D56 -2.25504 0.00016 0.00000 0.04776 0.04790 -2.20714 D57 -0.10584 0.00025 0.00000 0.05720 0.05721 -0.04864 D58 1.92687 0.00032 0.00000 0.05481 0.05488 1.98175 D59 1.99834 0.00029 0.00000 0.04548 0.04558 2.04392 D60 -2.13565 0.00038 0.00000 0.05492 0.05489 -2.08076 D61 -0.10293 0.00045 0.00000 0.05253 0.05257 -0.05037 D62 -0.08204 -0.00137 0.00000 0.03924 0.03946 -0.04258 D63 -1.85227 -0.00085 0.00000 0.04264 0.04286 -1.80941 D64 1.80566 -0.00079 0.00000 0.03083 0.03102 1.83668 D65 1.69275 -0.00040 0.00000 0.04217 0.04216 1.73491 D66 -0.07748 0.00012 0.00000 0.04558 0.04557 -0.03192 D67 -2.70274 0.00018 0.00000 0.03376 0.03372 -2.66902 D68 -1.91372 -0.00056 0.00000 0.02387 0.02393 -1.88979 D69 2.59924 -0.00004 0.00000 0.02727 0.02733 2.62657 D70 -0.02601 0.00002 0.00000 0.01546 0.01549 -0.01053 D71 1.26149 -0.00048 0.00000 -0.04402 -0.04384 1.21765 D72 -1.90546 -0.00035 0.00000 -0.03073 -0.03050 -1.93596 D73 -0.37214 -0.00052 0.00000 -0.05050 -0.05052 -0.42265 D74 2.74409 -0.00040 0.00000 -0.03721 -0.03718 2.70692 D75 -3.07989 -0.00022 0.00000 -0.03278 -0.03286 -3.11275 D76 0.03634 -0.00010 0.00000 -0.01949 -0.01952 0.01682 D77 -1.17883 -0.00006 0.00000 -0.01487 -0.01506 -1.19389 D78 1.96461 0.00010 0.00000 -0.00653 -0.00676 1.95785 D79 -3.13573 -0.00011 0.00000 -0.01508 -0.01503 3.13242 D80 0.00770 0.00004 0.00000 -0.00674 -0.00672 0.00098 D81 0.48688 -0.00042 0.00000 -0.02744 -0.02738 0.45950 D82 -2.65287 -0.00026 0.00000 -0.01910 -0.01907 -2.67194 D83 -0.03135 0.00012 0.00000 0.01512 0.01519 -0.01616 D84 3.09016 0.00022 0.00000 0.02566 0.02576 3.11593 D85 0.01506 -0.00010 0.00000 -0.00541 -0.00548 0.00958 D86 -3.12507 0.00003 0.00000 0.00121 0.00110 -3.12397 Item Value Threshold Converged? Maximum Force 0.010726 0.000450 NO RMS Force 0.001166 0.000300 NO Maximum Displacement 0.177535 0.001800 NO RMS Displacement 0.033565 0.001200 NO Predicted change in Energy=-5.938112D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.216952 1.402297 -0.250275 2 1 0 1.100862 2.494946 -0.160839 3 6 0 0.810275 0.751846 -1.413713 4 1 0 0.383885 1.319331 -2.254841 5 6 0 0.761998 -0.644768 -1.408661 6 1 0 0.291201 -1.188021 -2.242050 7 6 0 1.133482 -1.311406 -0.243189 8 1 0 0.938717 -2.391279 -0.139231 9 6 0 2.212063 -0.745855 0.618208 10 1 0 2.120221 -1.142358 1.663975 11 1 0 3.194650 -1.123924 0.218305 12 6 0 2.235958 0.776626 0.639271 13 1 0 2.104996 1.146154 1.691228 14 1 0 3.248369 1.133843 0.299927 15 6 0 -0.487586 -0.594865 0.999907 16 1 0 -0.109201 -1.220652 1.811882 17 6 0 -0.470653 0.813609 0.959099 18 1 0 -0.102393 1.477845 1.745372 19 6 0 -1.638513 -1.042147 0.168694 20 6 0 -1.604265 1.235534 0.089107 21 8 0 -2.123646 -2.125193 -0.116791 22 8 0 -2.051215 2.310162 -0.278487 23 8 0 -2.279432 0.089354 -0.374265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102432 0.000000 3 C 1.393579 2.166225 0.000000 4 H 2.172365 2.506187 1.100611 0.000000 5 C 2.395687 3.395540 1.397457 2.171791 0.000000 6 H 3.396164 4.307114 2.172248 2.509097 1.100596 7 C 2.714996 3.807382 2.394075 3.395500 1.393101 8 H 3.805387 4.888962 3.394118 4.307236 2.166329 9 C 2.521719 3.513470 2.887356 3.982668 2.494214 10 H 3.309912 4.195118 3.843973 4.942864 3.396094 11 H 3.242321 4.198085 3.444886 4.470609 2.965536 12 C 1.490345 2.209353 2.499586 3.478590 2.896022 13 H 2.150271 2.501535 3.387099 4.308559 3.823657 14 H 2.121661 2.583930 3.004461 3.842723 3.502110 15 C 2.908103 3.662980 3.053463 3.875177 2.713881 16 H 3.590409 4.377391 3.891099 4.820051 3.385635 17 C 2.158043 2.559456 2.697189 3.363837 3.041805 18 H 2.393530 2.473046 3.367471 4.032779 3.898792 19 C 3.782132 4.485955 3.423300 3.942106 2.899726 20 C 2.846446 2.994378 2.884861 3.074712 3.373136 21 O 4.860103 5.634276 4.308973 4.766940 3.491064 22 O 3.392039 3.159679 3.450393 3.288987 4.233565 23 O 3.736829 4.154372 3.326505 3.484633 3.295331 6 7 8 9 10 6 H 0.000000 7 C 2.172581 0.000000 8 H 2.507780 1.102210 0.000000 9 C 3.473658 1.491707 2.214169 0.000000 10 H 4.313286 2.153951 2.491447 1.122175 0.000000 11 H 3.806241 2.120505 2.612136 1.126204 1.801305 12 C 3.992985 2.520727 3.510630 1.522815 2.178512 13 H 4.920254 3.274967 4.150207 2.177736 2.288725 14 H 4.538452 3.278257 4.237198 2.169908 2.883477 15 C 3.386537 2.164851 2.561070 2.730677 2.746160 16 H 4.073789 2.403292 2.505063 2.653028 2.235695 17 C 3.851532 2.921375 3.669327 3.121714 3.321940 18 H 4.812619 3.641660 4.427840 3.401771 3.436874 19 C 3.091402 2.815333 2.925250 3.888031 4.046478 20 C 3.860143 3.754009 4.435389 4.332460 4.691095 21 O 3.350598 3.359629 3.073983 4.608814 4.706113 22 O 4.645404 4.822789 5.573386 5.321545 5.752732 23 O 3.424684 3.691516 4.070045 4.675051 5.002848 11 12 13 14 15 11 H 0.000000 12 C 2.169883 0.000000 13 H 2.917208 1.122638 0.000000 14 H 2.259880 1.125938 1.800881 0.000000 15 C 3.801272 3.070625 3.198524 4.175616 0.000000 16 H 3.669370 3.296044 3.243300 4.370691 1.092744 17 C 4.211562 2.725692 2.698253 3.790539 1.409166 18 H 4.468963 2.680122 2.232827 3.665414 2.236117 19 C 4.834109 4.305914 4.595718 5.351053 1.488492 20 C 5.349142 3.906480 4.041459 4.858276 2.329568 21 O 5.422094 5.291345 5.643763 6.297104 2.503120 22 O 6.289582 4.644767 4.744342 5.459293 3.538136 23 O 5.638151 4.678497 4.960473 5.665869 2.359494 16 17 18 19 20 16 H 0.000000 17 C 2.235197 0.000000 18 H 2.699326 1.093184 0.000000 19 C 2.251827 2.330765 3.346033 0.000000 20 C 3.352017 1.489960 2.248899 2.279329 0.000000 21 O 2.931887 3.539277 4.531556 1.220592 3.406852 22 O 4.539571 2.503890 2.930301 3.407091 1.220538 23 O 3.347425 2.360950 3.340699 1.409211 1.408649 21 22 23 21 O 0.000000 22 O 4.438892 0.000000 23 O 2.234901 2.234557 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 1.322931 -1.363627 0.256135 2 1 0 1.194743 -2.450447 0.122922 3 6 0 0.859106 -0.744774 1.415423 4 1 0 0.374961 -1.331979 2.210494 5 6 0 0.833671 0.651887 1.455154 6 1 0 0.323514 1.175689 2.277762 7 6 0 1.283664 1.349891 0.336660 8 1 0 1.112731 2.435949 0.258396 9 6 0 2.401763 0.793766 -0.479287 10 1 0 2.377914 1.226228 -1.514510 11 1 0 3.365106 1.140612 -0.010242 12 6 0 2.402371 -0.727369 -0.550781 13 1 0 2.327523 -1.059483 -1.620553 14 1 0 3.387220 -1.113822 -0.165472 15 6 0 -0.272873 0.704217 -1.022339 16 1 0 0.162581 1.349585 -1.789131 17 6 0 -0.281015 -0.704912 -1.028624 18 1 0 0.122082 -1.349320 -1.814311 19 6 0 -1.463310 1.144460 -0.244746 20 6 0 -1.470424 -1.134854 -0.240945 21 8 0 -1.946904 2.226050 0.048760 22 8 0 -1.955421 -2.212811 0.063196 23 8 0 -2.153135 0.007371 0.221137 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2579042 0.8579419 0.6508394 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 468.6157088461 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= 0.999916 0.012760 0.000389 0.002369 Ang= 1.49 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.514501909942E-01 A.U. after 15 cycles NFock= 14 Conv=0.35D-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 -0.000484849 -0.000191659 -0.000366052 2 1 -0.000122674 0.000006928 -0.000125137 3 6 0.000070877 -0.000343596 0.000085025 4 1 0.000019041 0.000032080 -0.000014586 5 6 -0.000064223 0.000499588 0.000069339 6 1 0.000032817 0.000052453 -0.000028907 7 6 0.000656675 0.000493619 0.000771493 8 1 0.000107583 0.000001657 0.000038766 9 6 -0.000656391 -0.000365141 -0.000550207 10 1 -0.000097755 0.000018286 -0.000013625 11 1 -0.000033255 -0.000058512 0.000067646 12 6 0.000148042 -0.000076061 0.000216675 13 1 0.000101803 0.000060697 0.000021771 14 1 0.000018114 -0.000040423 -0.000071839 15 6 0.000284108 0.000192572 -0.000354146 16 1 -0.000261038 0.000029725 0.000111441 17 6 0.000058258 -0.000380756 0.000098240 18 1 0.000166405 -0.000149107 -0.000004726 19 6 0.000011108 0.000204696 0.000059734 20 6 0.000079188 0.000048708 0.000015364 21 8 0.000106266 -0.000052758 -0.000129455 22 8 -0.000026860 0.000024391 0.000026911 23 8 -0.000113239 -0.000007385 0.000076276 ------------------------------------------------------------------- Cartesian Forces: Max 0.000771493 RMS 0.000232687 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000971231 RMS 0.000113207 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 0.00002 0.00380 0.00695 0.00923 Eigenvalues --- 0.00941 0.01196 0.01628 0.01703 0.02130 Eigenvalues --- 0.02561 0.03027 0.03085 0.03446 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 --- 0.06263 0.06680 0.06835 0.07164 0.07519 Eigenvalues --- 0.08681 0.09483 0.09700 0.09894 0.10690 Eigenvalues --- 0.13575 0.15231 0.16970 0.17561 0.24288 Eigenvalues --- 0.29323 0.30005 0.30335 0.31740 0.32294 Eigenvalues --- 0.32365 0.32496 0.33636 0.33806 0.34900 Eigenvalues --- 0.35784 0.36298 0.37091 0.37319 0.38910 Eigenvalues --- 0.41380 0.42113 0.48959 0.60716 0.62306 Eigenvalues --- 0.76025 1.18746 1.19602 Eigenvectors required to have negative eigenvalues: R11 R4 R6 D33 D3 1 0.57974 0.54943 0.17204 0.12550 -0.12397 D69 D30 D63 D82 D4 1 0.12364 0.12198 0.12160 -0.12020 -0.11564 RFO step: Lambda0=8.003389007D-07 Lambda=-4.10134416D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10093681 RMS(Int)= 0.00415730 Iteration 2 RMS(Cart)= 0.00577767 RMS(Int)= 0.00119015 Iteration 3 RMS(Cart)= 0.00001452 RMS(Int)= 0.00119011 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00119011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08329 0.00001 0.00000 0.00051 0.00051 2.08380 R2 2.63348 -0.00030 0.00000 -0.00711 -0.00671 2.62677 R3 2.81634 0.00023 0.00000 0.00239 0.00267 2.81902 R4 4.07811 -0.00014 0.00000 0.02922 0.02902 4.10713 R5 2.07985 0.00002 0.00000 0.00046 0.00046 2.08031 R6 2.64081 -0.00049 0.00000 -0.00443 -0.00341 2.63740 R7 2.07983 -0.00002 0.00000 0.00010 0.00010 2.07992 R8 2.63258 0.00014 0.00000 0.00066 0.00121 2.63379 R9 2.08288 -0.00002 0.00000 0.00165 0.00165 2.08453 R10 2.81892 -0.00097 0.00000 -0.02311 -0.02333 2.79558 R11 4.09098 -0.00019 0.00000 -0.00429 -0.00477 4.08621 R12 2.12060 -0.00001 0.00000 0.00219 0.00219 2.12280 R13 2.12822 -0.00003 0.00000 -0.00030 -0.00030 2.12792 R14 2.87770 -0.00006 0.00000 0.00175 0.00181 2.87951 R15 2.12148 0.00003 0.00000 -0.00151 -0.00151 2.11997 R16 2.12771 0.00003 0.00000 0.00102 0.00102 2.12874 R17 2.06499 -0.00002 0.00000 0.00033 0.00033 2.06532 R18 2.66294 -0.00041 0.00000 -0.00880 -0.01042 2.65251 R19 2.81284 -0.00004 0.00000 0.00408 0.00378 2.81662 R20 2.06582 -0.00004 0.00000 -0.00249 -0.00249 2.06333 R21 2.81562 -0.00002 0.00000 -0.00367 -0.00371 2.81190 R22 2.30658 0.00003 0.00000 0.00007 0.00007 2.30665 R23 2.66302 -0.00004 0.00000 -0.00276 -0.00237 2.66066 R24 2.30648 0.00002 0.00000 0.00027 0.00027 2.30675 R25 2.66196 -0.00004 0.00000 0.00106 0.00161 2.66358 A1 2.09394 -0.00005 0.00000 -0.00474 -0.00436 2.08958 A2 2.02603 0.00005 0.00000 0.00762 0.00827 2.03430 A3 1.71384 0.00002 0.00000 -0.00344 -0.00209 1.71175 A4 2.09657 0.00000 0.00000 -0.00824 -0.00922 2.08735 A5 1.68336 0.00010 0.00000 0.02342 0.02267 1.70603 A6 1.65658 -0.00011 0.00000 -0.00689 -0.00778 1.64880 A7 2.10647 0.00002 0.00000 0.00376 0.00437 2.11085 A8 2.06409 -0.00010 0.00000 -0.00785 -0.00908 2.05501 A9 2.09980 0.00008 0.00000 0.00545 0.00594 2.10575 A10 2.10057 -0.00011 0.00000 -0.00366 -0.00320 2.09737 A11 2.06241 0.00010 0.00000 0.00512 0.00398 2.06639 A12 2.10756 0.00001 0.00000 -0.00079 -0.00022 2.10734 A13 2.09511 0.00002 0.00000 -0.00791 -0.00768 2.08743 A14 2.08804 0.00008 0.00000 0.02264 0.02167 2.10971 A15 1.69343 -0.00006 0.00000 -0.01902 -0.01955 1.67388 A16 2.03169 -0.00010 0.00000 -0.00863 -0.00782 2.02387 A17 1.70904 -0.00001 0.00000 0.00536 0.00681 1.71585 A18 1.65525 0.00009 0.00000 -0.00107 -0.00242 1.65283 A19 1.92304 -0.00004 0.00000 -0.00399 -0.00281 1.92022 A20 1.87394 -0.00003 0.00000 0.00663 0.00795 1.88189 A21 1.98055 0.00005 0.00000 0.00627 0.00217 1.98271 A22 1.85845 0.00001 0.00000 -0.00337 -0.00399 1.85446 A23 1.91947 0.00002 0.00000 -0.00491 -0.00402 1.91545 A24 1.90376 0.00000 0.00000 -0.00092 0.00060 1.90436 A25 1.98312 -0.00013 0.00000 -0.00562 -0.00944 1.97368 A26 1.91914 0.00005 0.00000 0.00835 0.00972 1.92887 A27 1.87729 0.00004 0.00000 -0.00378 -0.00286 1.87443 A28 1.91795 0.00005 0.00000 0.00259 0.00338 1.92132 A29 1.90406 0.00003 0.00000 -0.00226 -0.00081 1.90325 A30 1.85759 -0.00003 0.00000 0.00087 0.00030 1.85789 A31 1.54863 0.00000 0.00000 -0.00818 -0.00598 1.54265 A32 1.88094 -0.00002 0.00000 -0.01319 -0.01804 1.86290 A33 1.73035 0.00004 0.00000 0.04787 0.04993 1.78028 A34 2.20155 0.00002 0.00000 0.00209 0.00204 2.20358 A35 2.10668 -0.00001 0.00000 -0.00927 -0.00976 2.09692 A36 1.86865 -0.00002 0.00000 -0.00389 -0.00332 1.86533 A37 1.87369 0.00002 0.00000 0.01503 0.00999 1.88368 A38 1.54468 0.00008 0.00000 0.01804 0.01989 1.56457 A39 1.76248 -0.00012 0.00000 -0.07225 -0.06936 1.69312 A40 2.20252 -0.00006 0.00000 -0.00550 -0.00553 2.19699 A41 1.86587 0.00008 0.00000 0.00513 0.00504 1.87091 A42 2.09926 -0.00001 0.00000 0.01717 0.01698 2.11624 A43 2.35260 -0.00006 0.00000 -0.00357 -0.00318 2.34943 A44 1.90239 0.00006 0.00000 0.00280 0.00200 1.90438 A45 2.02814 0.00000 0.00000 0.00077 0.00118 2.02933 A46 2.35152 -0.00001 0.00000 0.00079 0.00101 2.35252 A47 1.90321 0.00000 0.00000 -0.00058 -0.00105 1.90216 A48 2.02842 0.00001 0.00000 -0.00024 0.00000 2.02842 A49 1.88451 -0.00012 0.00000 -0.00295 -0.00296 1.88155 D1 0.01376 -0.00002 0.00000 0.00989 0.00992 0.02367 D2 -2.95703 -0.00003 0.00000 0.00042 0.00104 -2.95599 D3 -2.72888 -0.00002 0.00000 0.02351 0.02284 -2.70604 D4 0.58352 -0.00004 0.00000 0.01405 0.01396 0.59748 D5 1.81746 0.00005 0.00000 0.01914 0.02036 1.83782 D6 -1.15332 0.00004 0.00000 0.00967 0.01148 -1.14184 D7 2.99604 -0.00003 0.00000 -0.10288 -0.10333 2.89271 D8 0.83819 -0.00004 0.00000 -0.10860 -0.10830 0.72989 D9 -1.17775 -0.00005 0.00000 -0.11192 -0.11218 -1.28993 D10 -0.52958 -0.00005 0.00000 -0.11855 -0.11849 -0.64806 D11 -2.68743 -0.00006 0.00000 -0.12427 -0.12345 -2.81088 D12 1.57982 -0.00007 0.00000 -0.12759 -0.12733 1.45248 D13 1.22245 0.00000 0.00000 -0.09687 -0.09844 1.12401 D14 -0.93540 -0.00001 0.00000 -0.10258 -0.10341 -1.03881 D15 -2.95134 -0.00002 0.00000 -0.10590 -0.10729 -3.05862 D16 -3.11961 -0.00007 0.00000 -0.13217 -0.13216 3.03142 D17 -0.89181 -0.00011 0.00000 -0.12817 -0.12808 -1.01989 D18 1.21268 -0.00011 0.00000 -0.11292 -0.11265 1.10004 D19 1.04093 -0.00005 0.00000 -0.13210 -0.13269 0.90824 D20 -3.01445 -0.00008 0.00000 -0.12809 -0.12862 3.14012 D21 -0.90995 -0.00009 0.00000 -0.11284 -0.11318 -1.02314 D22 -1.07281 -0.00004 0.00000 -0.12637 -0.12562 -1.19843 D23 1.15499 -0.00008 0.00000 -0.12237 -0.12154 1.03345 D24 -3.02370 -0.00009 0.00000 -0.10712 -0.10611 -3.12981 D25 2.96404 0.00001 0.00000 0.03484 0.03427 2.99831 D26 -0.00868 -0.00001 0.00000 0.03045 0.03053 0.02185 D27 -0.00742 0.00000 0.00000 0.02557 0.02557 0.01815 D28 -2.98014 -0.00002 0.00000 0.02118 0.02183 -2.95831 D29 2.95060 -0.00002 0.00000 0.00759 0.00703 2.95763 D30 -0.59349 -0.00006 0.00000 0.02280 0.02315 -0.57034 D31 1.14601 0.00003 0.00000 0.01520 0.01296 1.15897 D32 -0.02141 -0.00003 0.00000 0.00347 0.00356 -0.01785 D33 2.71768 -0.00007 0.00000 0.01868 0.01969 2.73737 D34 -1.82600 0.00002 0.00000 0.01107 0.00949 -1.81651 D35 2.75723 -0.00002 0.00000 -0.13160 -0.13268 2.62456 D36 -1.50881 -0.00005 0.00000 -0.13399 -0.13447 -1.64328 D37 0.59627 -0.00005 0.00000 -0.12668 -0.12682 0.46945 D38 -0.77265 -0.00004 0.00000 -0.11711 -0.11740 -0.89004 D39 1.24450 -0.00006 0.00000 -0.11950 -0.11919 1.12530 D40 -2.93361 -0.00006 0.00000 -0.11219 -0.11154 -3.04515 D41 0.99588 -0.00002 0.00000 -0.11320 -0.11241 0.88347 D42 3.01302 -0.00005 0.00000 -0.11560 -0.11420 2.89882 D43 -1.16508 -0.00005 0.00000 -0.10828 -0.10655 -1.27163 D44 3.08640 -0.00005 0.00000 -0.13272 -0.13234 2.95406 D45 -0.96696 -0.00003 0.00000 -0.13656 -0.13615 -1.10311 D46 0.97608 -0.00004 0.00000 -0.12526 -0.12524 0.85083 D47 0.96123 -0.00005 0.00000 -0.12120 -0.12128 0.83994 D48 -3.09214 -0.00003 0.00000 -0.12504 -0.12509 3.06596 D49 -1.14910 -0.00004 0.00000 -0.11374 -0.11418 -1.26328 D50 -1.09029 0.00004 0.00000 -0.11305 -0.11393 -1.20421 D51 1.13953 0.00006 0.00000 -0.11689 -0.11773 1.02180 D52 3.08257 0.00005 0.00000 -0.10559 -0.10683 2.97575 D53 -0.04424 0.00002 0.00000 0.16115 0.16081 0.11658 D54 2.11427 0.00003 0.00000 0.17000 0.16926 2.28353 D55 -2.13853 0.00004 0.00000 0.17121 0.17107 -1.96746 D56 -2.20714 0.00003 0.00000 0.16558 0.16601 -2.04113 D57 -0.04864 0.00004 0.00000 0.17443 0.17445 0.12582 D58 1.98175 0.00004 0.00000 0.17564 0.17626 2.15802 D59 2.04392 0.00001 0.00000 0.17296 0.17274 2.21666 D60 -2.08076 0.00002 0.00000 0.18181 0.18118 -1.89957 D61 -0.05037 0.00002 0.00000 0.18302 0.18300 0.13263 D62 -0.04258 0.00017 0.00000 0.15757 0.15685 0.11427 D63 -1.80941 0.00009 0.00000 0.12410 0.12500 -1.68441 D64 1.83668 0.00007 0.00000 0.08453 0.08494 1.92162 D65 1.73491 0.00017 0.00000 0.13697 0.13531 1.87022 D66 -0.03192 0.00008 0.00000 0.10351 0.10346 0.07154 D67 -2.66902 0.00007 0.00000 0.06394 0.06340 -2.60561 D68 -1.88979 0.00014 0.00000 0.11064 0.10949 -1.78030 D69 2.62657 0.00006 0.00000 0.07718 0.07763 2.70421 D70 -0.01053 0.00004 0.00000 0.03761 0.03758 0.02705 D71 1.21765 -0.00006 0.00000 -0.03742 -0.03454 1.18311 D72 -1.93596 -0.00004 0.00000 -0.03776 -0.03428 -1.97024 D73 -0.42265 -0.00009 0.00000 -0.05491 -0.05535 -0.47800 D74 2.70692 -0.00007 0.00000 -0.05526 -0.05508 2.65183 D75 -3.11275 -0.00008 0.00000 -0.03398 -0.03520 3.13523 D76 0.01682 -0.00006 0.00000 -0.03433 -0.03494 -0.01812 D77 -1.19389 -0.00003 0.00000 -0.04532 -0.04787 -1.24176 D78 1.95785 -0.00002 0.00000 -0.04044 -0.04358 1.91427 D79 3.13242 -0.00003 0.00000 -0.03411 -0.03293 3.09949 D80 0.00098 -0.00001 0.00000 -0.02923 -0.02864 -0.02766 D81 0.45950 -0.00002 0.00000 -0.06328 -0.06315 0.39634 D82 -2.67194 -0.00001 0.00000 -0.05840 -0.05886 -2.73080 D83 -0.01616 0.00005 0.00000 0.01585 0.01690 0.00074 D84 3.11593 0.00006 0.00000 0.01554 0.01707 3.13300 D85 0.00958 -0.00002 0.00000 0.00765 0.00654 0.01612 D86 -3.12397 -0.00002 0.00000 0.01151 0.00993 -3.11405 Item Value Threshold Converged? Maximum Force 0.000971 0.000450 NO RMS Force 0.000113 0.000300 YES Maximum Displacement 0.405104 0.001800 NO RMS Displacement 0.100848 0.001200 NO Predicted change in Energy=-3.940014D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.168594 1.389726 -0.287063 2 1 0 1.001050 2.477188 -0.214217 3 6 0 0.771081 0.706194 -1.430281 4 1 0 0.309978 1.238455 -2.276427 5 6 0 0.791538 -0.688816 -1.393266 6 1 0 0.359863 -1.270547 -2.221922 7 6 0 1.181500 -1.314827 -0.210659 8 1 0 1.040263 -2.403013 -0.097958 9 6 0 2.189409 -0.697100 0.678745 10 1 0 1.997226 -0.996590 1.744227 11 1 0 3.195702 -1.123804 0.408049 12 6 0 2.246894 0.821933 0.573303 13 1 0 2.215813 1.280574 1.596632 14 1 0 3.233161 1.121877 0.119139 15 6 0 -0.513970 -0.656805 0.958980 16 1 0 -0.203498 -1.351850 1.743195 17 6 0 -0.445989 0.744009 1.016715 18 1 0 -0.014577 1.330747 1.830224 19 6 0 -1.657638 -0.998064 0.066156 20 6 0 -1.566835 1.273116 0.193379 21 8 0 -2.153737 -2.040157 -0.331162 22 8 0 -1.990617 2.387720 -0.067639 23 8 0 -2.268490 0.191109 -0.375517 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102702 0.000000 3 C 1.390029 2.160583 0.000000 4 H 2.172021 2.502949 1.100855 0.000000 5 C 2.384574 3.384912 1.395651 2.173994 0.000000 6 H 3.387444 4.299711 2.168709 2.510090 1.100647 7 C 2.705663 3.796308 2.395923 3.397970 1.393743 8 H 3.799618 4.881743 3.393333 4.305733 2.162905 9 C 2.515887 3.505093 2.903253 4.001459 2.499468 10 H 3.241493 4.110353 3.805313 4.899785 3.375244 11 H 3.303056 4.262728 3.550653 4.595006 3.035450 12 C 1.491760 2.216344 2.491138 3.470748 2.875381 13 H 2.157983 2.487310 3.402847 4.316778 3.853122 14 H 2.121127 2.632548 2.938594 3.781180 3.395217 15 C 2.927786 3.673362 3.036065 3.839110 2.690435 16 H 3.677067 4.465863 3.905932 4.809439 3.356650 17 C 2.173400 2.571580 2.733218 3.414784 3.064714 18 H 2.426164 2.554518 3.411483 4.120490 3.888360 19 C 3.716704 4.384587 3.323024 3.789621 2.867753 20 C 2.779747 2.865302 2.902331 3.102188 3.453772 21 O 4.775345 5.511148 4.159935 4.539079 3.410107 22 O 3.320354 2.996591 3.508746 3.390028 4.354624 23 O 3.641160 3.992751 3.258347 3.370295 3.342731 6 7 8 9 10 6 H 0.000000 7 C 2.173069 0.000000 8 H 2.501329 1.103085 0.000000 9 C 3.477059 1.479360 2.198623 0.000000 10 H 4.299575 2.142023 2.507479 1.123335 0.000000 11 H 3.870434 2.115727 2.557017 1.126046 1.799417 12 C 3.968959 2.513047 3.508109 1.523773 2.177252 13 H 4.953193 3.327493 4.221654 2.180460 2.292387 14 H 4.411360 3.202438 4.157016 2.170542 2.942167 15 C 3.355354 2.162329 2.565541 2.718163 2.652956 16 H 4.005763 2.395232 2.457993 2.699584 2.229215 17 C 3.898282 2.897236 3.654475 3.022638 3.086789 18 H 4.829785 3.548924 4.332613 3.208679 3.077539 19 C 3.062656 2.870134 3.046225 3.907123 4.021686 20 C 4.002008 3.796583 4.516167 4.269273 4.501025 21 O 3.238126 3.415323 3.222993 4.656890 4.756760 22 O 4.852691 4.877667 5.669063 5.248411 5.535279 23 O 3.529007 3.767951 4.213592 4.666180 4.909204 11 12 13 14 15 11 H 0.000000 12 C 2.171045 0.000000 13 H 2.855511 1.121838 0.000000 14 H 2.264499 1.126478 1.800879 0.000000 15 C 3.779323 3.155596 3.407602 4.232025 0.000000 16 H 3.659123 3.478276 3.578296 4.535142 1.092920 17 C 4.137767 2.730258 2.776580 3.805860 1.403650 18 H 4.284074 2.636853 2.243150 3.676852 2.226841 19 C 4.866992 4.337621 4.747438 5.330747 1.490492 20 C 5.336016 3.859072 4.034551 4.802951 2.327931 21 O 5.477466 5.326834 5.816924 6.262579 2.503391 22 O 6.281320 4.562783 4.657212 5.378205 3.536038 23 O 5.674537 4.656918 5.018493 5.601711 2.361817 16 17 18 19 20 16 H 0.000000 17 C 2.231413 0.000000 18 H 2.690649 1.091867 0.000000 19 C 2.247698 2.325182 3.351856 0.000000 20 C 3.339321 1.487995 2.256565 2.276552 0.000000 21 O 2.929190 3.533377 4.539888 1.220629 3.405492 22 O 4.522975 2.502695 2.936632 3.404748 1.220682 23 O 3.336743 2.359134 3.353235 1.407959 1.409504 21 22 23 21 O 0.000000 22 O 4.438710 0.000000 23 O 2.234655 2.235420 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 1.243533 -1.331381 0.401341 2 1 0 1.041589 -2.415014 0.371165 3 6 0 0.804209 -0.578320 1.483964 4 1 0 0.275242 -1.051726 2.325368 5 6 0 0.876941 0.811613 1.380820 6 1 0 0.418404 1.448321 2.152682 7 6 0 1.358123 1.363976 0.195122 8 1 0 1.262975 2.449159 0.021563 9 6 0 2.393805 0.669265 -0.600645 10 1 0 2.275595 0.920812 -1.689053 11 1 0 3.397096 1.075650 -0.290426 12 6 0 2.390341 -0.843585 -0.418557 13 1 0 2.403115 -1.351979 -1.418503 14 1 0 3.336729 -1.152613 0.108515 15 6 0 -0.288077 0.704089 -1.041908 16 1 0 0.092824 1.348076 -1.838570 17 6 0 -0.267210 -0.699334 -1.027588 18 1 0 0.189993 -1.340267 -1.784122 19 6 0 -1.469333 1.127485 -0.237584 20 6 0 -1.452892 -1.148979 -0.249058 21 8 0 -1.950191 2.204088 0.078066 22 8 0 -1.931100 -2.234413 0.039411 23 8 0 -2.147485 -0.017100 0.223266 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577793 0.8623302 0.6545831 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 469.0494429700 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= 0.999658 0.025857 0.000182 0.003822 Ang= 3.00 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) = -0.509832883980E-01 A.U. after 16 cycles NFock= 15 Conv=0.28D-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 0.003251279 0.003947013 0.001807504 2 1 0.000031101 -0.000153050 0.000825518 3 6 0.000086775 0.001464997 -0.000576955 4 1 -0.000163013 -0.000358328 0.000227054 5 6 0.000279704 -0.004146091 -0.000065906 6 1 -0.000216218 -0.000420905 0.000224714 7 6 -0.005628929 -0.004488837 -0.007262166 8 1 -0.000364298 -0.000141084 -0.000159468 9 6 0.005667088 0.003904032 0.005123487 10 1 0.000314231 -0.000136645 0.000225504 11 1 0.000348056 0.000224628 -0.000175129 12 6 -0.000643248 -0.000113138 -0.000638833 13 1 -0.000422697 -0.000089868 -0.000127725 14 1 -0.000234890 0.000166601 0.000043372 15 6 -0.001202578 -0.002388695 0.000935035 16 1 0.000808302 -0.000427854 -0.000240853 17 6 -0.001162911 0.002744022 0.000079989 18 1 0.000024048 0.001005235 -0.000203389 19 6 -0.000721065 -0.001890008 -0.000202246 20 6 -0.000411081 0.001038212 0.000231653 21 8 -0.000133138 0.000173431 0.000085875 22 8 0.000189782 -0.000061567 -0.000231511 23 8 0.000303700 0.000147897 0.000074475 ------------------------------------------------------------------- Cartesian Forces: Max 0.007262166 RMS 0.001921572 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008844937 RMS 0.000957141 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 0.00115 0.00397 0.00700 0.00925 Eigenvalues --- 0.00938 0.01195 0.01636 0.01709 0.02130 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 0.04248 0.04519 0.04879 0.05839 Eigenvalues --- 0.06250 0.06680 0.06839 0.07166 0.07521 Eigenvalues --- 0.08681 0.09492 0.09719 0.09893 0.10657 Eigenvalues --- 0.13562 0.15199 0.16957 0.17528 0.24273 Eigenvalues --- 0.29403 0.30006 0.30309 0.31742 0.32294 Eigenvalues --- 0.32365 0.32513 0.33636 0.33814 0.34932 Eigenvalues --- 0.35785 0.36298 0.37100 0.37350 0.38885 Eigenvalues --- 0.41380 0.42104 0.48975 0.60708 0.62290 Eigenvalues --- 0.76038 1.18746 1.19600 Eigenvectors required to have negative eigenvalues: R11 R4 R6 D33 D30 1 0.57821 0.55209 0.17119 0.12618 0.12378 D69 D3 D82 D63 D4 1 0.12332 -0.12214 -0.12207 0.11721 -0.11424 RFO step: Lambda0=4.253088524D-05 Lambda=-8.75251608D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04509531 RMS(Int)= 0.00079485 Iteration 2 RMS(Cart)= 0.00110366 RMS(Int)= 0.00025642 Iteration 3 RMS(Cart)= 0.00000050 RMS(Int)= 0.00025642 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08380 -0.00010 0.00000 -0.00103 -0.00103 2.08278 R2 2.62677 0.00269 0.00000 0.00652 0.00655 2.63333 R3 2.81902 -0.00059 0.00000 -0.00197 -0.00183 2.81719 R4 4.10713 0.00102 0.00000 -0.02120 -0.02120 4.08593 R5 2.08031 -0.00028 0.00000 -0.00054 -0.00054 2.07977 R6 2.63740 0.00378 0.00000 0.00309 0.00331 2.64071 R7 2.07992 0.00014 0.00000 0.00007 0.00007 2.07999 R8 2.63379 -0.00156 0.00000 -0.00202 -0.00184 2.63195 R9 2.08453 0.00017 0.00000 -0.00140 -0.00140 2.08313 R10 2.79558 0.00884 0.00000 0.02528 0.02515 2.82073 R11 4.08621 0.00134 0.00000 -0.00393 -0.00408 4.08213 R12 2.12280 0.00020 0.00000 -0.00125 -0.00125 2.12155 R13 2.12792 0.00027 0.00000 -0.00044 -0.00044 2.12748 R14 2.87951 0.00057 0.00000 -0.00212 -0.00210 2.87741 R15 2.11997 -0.00014 0.00000 0.00051 0.00051 2.12048 R16 2.12874 -0.00018 0.00000 -0.00037 -0.00037 2.12836 R17 2.06532 0.00033 0.00000 0.00051 0.00051 2.06583 R18 2.65251 0.00418 0.00000 0.01104 0.01072 2.66323 R19 2.81662 0.00057 0.00000 -0.00126 -0.00135 2.81527 R20 2.06333 0.00040 0.00000 0.00194 0.00194 2.06527 R21 2.81190 0.00015 0.00000 0.00120 0.00124 2.81314 R22 2.30665 -0.00012 0.00000 -0.00023 -0.00023 2.30642 R23 2.66066 0.00083 0.00000 0.00160 0.00164 2.66229 R24 2.30675 -0.00007 0.00000 -0.00015 -0.00015 2.30660 R25 2.66358 0.00078 0.00000 -0.00092 -0.00081 2.66277 A1 2.08958 0.00065 0.00000 0.00651 0.00660 2.09618 A2 2.03430 -0.00014 0.00000 -0.00244 -0.00239 2.03192 A3 1.71175 -0.00018 0.00000 -0.00372 -0.00341 1.70834 A4 2.08735 -0.00040 0.00000 -0.00145 -0.00159 2.08576 A5 1.70603 -0.00081 0.00000 -0.01253 -0.01272 1.69331 A6 1.64880 0.00070 0.00000 0.00991 0.00979 1.65859 A7 2.11085 -0.00034 0.00000 -0.00365 -0.00351 2.10733 A8 2.05501 0.00117 0.00000 0.00884 0.00855 2.06356 A9 2.10575 -0.00085 0.00000 -0.00615 -0.00605 2.09970 A10 2.09737 0.00082 0.00000 0.00281 0.00284 2.10021 A11 2.06639 -0.00069 0.00000 -0.00227 -0.00241 2.06398 A12 2.10734 -0.00015 0.00000 -0.00135 -0.00128 2.10606 A13 2.08743 -0.00009 0.00000 0.00699 0.00696 2.09439 A14 2.10971 -0.00061 0.00000 -0.01286 -0.01297 2.09675 A15 1.67388 0.00048 0.00000 0.01112 0.01095 1.68483 A16 2.02387 0.00073 0.00000 0.00215 0.00229 2.02617 A17 1.71585 0.00015 0.00000 -0.00119 -0.00086 1.71499 A18 1.65283 -0.00073 0.00000 -0.00067 -0.00097 1.65186 A19 1.92022 0.00029 0.00000 -0.00188 -0.00170 1.91852 A20 1.88189 0.00022 0.00000 -0.00403 -0.00376 1.87813 A21 1.98271 -0.00042 0.00000 0.00079 0.00005 1.98276 A22 1.85446 -0.00010 0.00000 0.00284 0.00273 1.85719 A23 1.91545 -0.00007 0.00000 0.00253 0.00270 1.91814 A24 1.90436 0.00010 0.00000 -0.00021 0.00006 1.90442 A25 1.97368 0.00102 0.00000 0.00787 0.00740 1.98108 A26 1.92887 -0.00052 0.00000 -0.00575 -0.00554 1.92333 A27 1.87443 -0.00037 0.00000 -0.00207 -0.00200 1.87243 A28 1.92132 -0.00021 0.00000 -0.00128 -0.00124 1.92008 A29 1.90325 -0.00021 0.00000 -0.00037 -0.00012 1.90313 A30 1.85789 0.00024 0.00000 0.00128 0.00120 1.85910 A31 1.54265 -0.00007 0.00000 0.00031 0.00086 1.54351 A32 1.86290 0.00024 0.00000 0.01051 0.00945 1.87236 A33 1.78028 -0.00020 0.00000 -0.01784 -0.01750 1.76277 A34 2.20358 -0.00005 0.00000 -0.00090 -0.00094 2.20265 A35 2.09692 0.00000 0.00000 0.00292 0.00279 2.09971 A36 1.86533 0.00005 0.00000 0.00091 0.00113 1.86647 A37 1.88368 -0.00001 0.00000 0.00037 -0.00079 1.88289 A38 1.56457 -0.00083 0.00000 -0.01545 -0.01507 1.54950 A39 1.69312 0.00084 0.00000 0.03605 0.03676 1.72987 A40 2.19699 0.00059 0.00000 0.00394 0.00400 2.20100 A41 1.87091 -0.00041 0.00000 -0.00247 -0.00266 1.86825 A42 2.11624 -0.00013 0.00000 -0.00983 -0.00980 2.10644 A43 2.34943 0.00053 0.00000 0.00259 0.00269 2.35212 A44 1.90438 -0.00074 0.00000 -0.00150 -0.00171 1.90267 A45 2.02933 0.00021 0.00000 -0.00108 -0.00097 2.02836 A46 2.35252 0.00015 0.00000 -0.00007 -0.00006 2.35246 A47 1.90216 -0.00026 0.00000 0.00022 0.00019 1.90236 A48 2.02842 0.00011 0.00000 -0.00009 -0.00008 2.02833 A49 1.88155 0.00136 0.00000 0.00343 0.00342 1.88497 D1 0.02367 0.00025 0.00000 -0.00235 -0.00233 0.02134 D2 -2.95599 0.00047 0.00000 0.00490 0.00506 -2.95093 D3 -2.70604 -0.00004 0.00000 -0.00892 -0.00900 -2.71505 D4 0.59748 0.00018 0.00000 -0.00167 -0.00161 0.59587 D5 1.83782 -0.00028 0.00000 -0.01271 -0.01251 1.82531 D6 -1.14184 -0.00007 0.00000 -0.00547 -0.00512 -1.14696 D7 2.89271 0.00001 0.00000 0.03511 0.03501 2.92772 D8 0.72989 -0.00007 0.00000 0.03539 0.03545 0.76533 D9 -1.28993 0.00012 0.00000 0.03807 0.03804 -1.25189 D10 -0.64806 0.00047 0.00000 0.04354 0.04351 -0.60455 D11 -2.81088 0.00039 0.00000 0.04382 0.04395 -2.76694 D12 1.45248 0.00058 0.00000 0.04650 0.04654 1.49903 D13 1.12401 -0.00013 0.00000 0.03455 0.03418 1.15819 D14 -1.03881 -0.00021 0.00000 0.03483 0.03462 -1.00419 D15 -3.05862 -0.00002 0.00000 0.03751 0.03721 -3.02141 D16 3.03142 0.00013 0.00000 0.06314 0.06315 3.09456 D17 -1.01989 0.00043 0.00000 0.06123 0.06127 -0.95862 D18 1.10004 0.00024 0.00000 0.05158 0.05153 1.15157 D19 0.90824 -0.00030 0.00000 0.06043 0.06023 0.96847 D20 3.14012 0.00000 0.00000 0.05851 0.05835 -3.08471 D21 -1.02314 -0.00019 0.00000 0.04887 0.04862 -0.97452 D22 -1.19843 0.00010 0.00000 0.06203 0.06211 -1.13632 D23 1.03345 0.00039 0.00000 0.06012 0.06023 1.09368 D24 -3.12981 0.00021 0.00000 0.05047 0.05050 -3.07931 D25 2.99831 -0.00005 0.00000 -0.01765 -0.01780 2.98051 D26 0.02185 0.00005 0.00000 -0.01200 -0.01195 0.00989 D27 0.01815 0.00012 0.00000 -0.01067 -0.01069 0.00747 D28 -2.95831 0.00022 0.00000 -0.00501 -0.00483 -2.96315 D29 2.95763 0.00025 0.00000 -0.00079 -0.00097 2.95666 D30 -0.57034 0.00051 0.00000 -0.01135 -0.01132 -0.58165 D31 1.15897 -0.00019 0.00000 -0.00781 -0.00840 1.15057 D32 -0.01785 0.00026 0.00000 0.00448 0.00450 -0.01336 D33 2.73737 0.00051 0.00000 -0.00608 -0.00585 2.73152 D34 -1.81651 -0.00018 0.00000 -0.00253 -0.00293 -1.81945 D35 2.62456 0.00011 0.00000 0.05470 0.05443 2.67899 D36 -1.64328 0.00027 0.00000 0.05485 0.05469 -1.58859 D37 0.46945 0.00028 0.00000 0.05225 0.05216 0.52161 D38 -0.89004 0.00019 0.00000 0.04569 0.04563 -0.84441 D39 1.12530 0.00035 0.00000 0.04583 0.04589 1.17119 D40 -3.04515 0.00037 0.00000 0.04323 0.04336 -3.00179 D41 0.88347 0.00012 0.00000 0.04439 0.04458 0.92806 D42 2.89882 0.00028 0.00000 0.04454 0.04484 2.94366 D43 -1.27163 0.00029 0.00000 0.04194 0.04231 -1.22932 D44 2.95406 0.00011 0.00000 0.06444 0.06445 3.01850 D45 -1.10311 0.00008 0.00000 0.06565 0.06566 -1.03746 D46 0.85083 0.00014 0.00000 0.06302 0.06294 0.91377 D47 0.83994 0.00006 0.00000 0.05488 0.05485 0.89479 D48 3.06596 0.00003 0.00000 0.05609 0.05606 3.12202 D49 -1.26328 0.00009 0.00000 0.05346 0.05334 -1.20994 D50 -1.20421 -0.00056 0.00000 0.05301 0.05284 -1.15138 D51 1.02180 -0.00058 0.00000 0.05422 0.05405 1.07585 D52 2.97575 -0.00052 0.00000 0.05160 0.05133 3.02708 D53 0.11658 0.00002 0.00000 -0.06129 -0.06140 0.05518 D54 2.28353 -0.00008 0.00000 -0.06404 -0.06420 2.21933 D55 -1.96746 -0.00002 0.00000 -0.06344 -0.06352 -2.03098 D56 -2.04113 -0.00001 0.00000 -0.06133 -0.06127 -2.10241 D57 0.12582 -0.00010 0.00000 -0.06409 -0.06408 0.06174 D58 2.15802 -0.00005 0.00000 -0.06348 -0.06339 2.09462 D59 2.21666 0.00009 0.00000 -0.06605 -0.06611 2.15056 D60 -1.89957 -0.00001 0.00000 -0.06881 -0.06891 -1.96848 D61 0.13263 0.00005 0.00000 -0.06820 -0.06823 0.06440 D62 0.11427 -0.00102 0.00000 -0.07467 -0.07500 0.03927 D63 -1.68441 -0.00020 0.00000 -0.05637 -0.05628 -1.74069 D64 1.92162 -0.00025 0.00000 -0.03503 -0.03505 1.88657 D65 1.87022 -0.00094 0.00000 -0.06622 -0.06668 1.80354 D66 0.07154 -0.00012 0.00000 -0.04792 -0.04796 0.02358 D67 -2.60561 -0.00017 0.00000 -0.02659 -0.02673 -2.63234 D68 -1.78030 -0.00092 0.00000 -0.05938 -0.05972 -1.84002 D69 2.70421 -0.00010 0.00000 -0.04108 -0.04100 2.66321 D70 0.02705 -0.00015 0.00000 -0.01975 -0.01977 0.00728 D71 1.18311 -0.00007 0.00000 0.01169 0.01236 1.19547 D72 -1.97024 -0.00003 0.00000 0.01280 0.01360 -1.95664 D73 -0.47800 0.00013 0.00000 0.02130 0.02117 -0.45683 D74 2.65183 0.00017 0.00000 0.02240 0.02241 2.67425 D75 3.13523 0.00013 0.00000 0.01625 0.01597 -3.13198 D76 -0.01812 0.00017 0.00000 0.01735 0.01721 -0.00091 D77 -1.24176 0.00038 0.00000 0.03452 0.03397 -1.20779 D78 1.91427 0.00031 0.00000 0.02959 0.02891 1.94318 D79 3.09949 0.00018 0.00000 0.02104 0.02131 3.12080 D80 -0.02766 0.00011 0.00000 0.01612 0.01625 -0.01140 D81 0.39634 -0.00011 0.00000 0.03688 0.03686 0.43320 D82 -2.73080 -0.00018 0.00000 0.03195 0.03180 -2.69901 D83 0.00074 -0.00010 0.00000 -0.00722 -0.00700 -0.00626 D84 3.13300 -0.00007 0.00000 -0.00632 -0.00599 3.12701 D85 0.01612 0.00003 0.00000 -0.00504 -0.00531 0.01081 D86 -3.11405 -0.00003 0.00000 -0.00894 -0.00931 -3.12336 Item Value Threshold Converged? Maximum Force 0.008845 0.000450 NO RMS Force 0.000957 0.000300 NO Maximum Displacement 0.191394 0.001800 NO RMS Displacement 0.045038 0.001200 NO Predicted change in Energy=-4.890106D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.191552 1.399465 -0.265540 2 1 0 1.043460 2.488229 -0.179446 3 6 0 0.791962 0.728894 -1.419877 4 1 0 0.344767 1.277321 -2.262786 5 6 0 0.780559 -0.668352 -1.402269 6 1 0 0.330633 -1.231107 -2.234362 7 6 0 1.157579 -1.316090 -0.228346 8 1 0 0.994763 -2.401027 -0.120776 9 6 0 2.201245 -0.718079 0.655508 10 1 0 2.047098 -1.058728 1.714091 11 1 0 3.198149 -1.128595 0.331284 12 6 0 2.247068 0.802949 0.601937 13 1 0 2.180850 1.225906 1.639171 14 1 0 3.243107 1.126186 0.187286 15 6 0 -0.502111 -0.632477 0.973500 16 1 0 -0.159238 -1.296693 1.771195 17 6 0 -0.457413 0.776077 0.986393 18 1 0 -0.054434 1.400353 1.787831 19 6 0 -1.654933 -1.022356 0.114179 20 6 0 -1.587337 1.256180 0.144460 21 8 0 -2.149524 -2.083432 -0.230980 22 8 0 -2.020440 2.353486 -0.168921 23 8 0 -2.280637 0.142969 -0.370899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102158 0.000000 3 C 1.393496 2.167298 0.000000 4 H 2.172776 2.508939 1.100569 0.000000 5 C 2.395190 3.395352 1.397404 2.171646 0.000000 6 H 3.396667 4.308627 2.172053 2.508629 1.100684 7 C 2.716022 3.806345 2.394866 3.394907 1.392769 8 H 3.808336 4.889851 3.394878 4.305920 2.165703 9 C 2.520279 3.509705 2.896037 3.993066 2.501054 10 H 3.270109 4.144114 3.820041 4.916361 3.386476 11 H 3.282334 4.240866 3.508071 4.545263 3.010277 12 C 1.490792 2.213459 2.492097 3.471371 2.886558 13 H 2.153313 2.488873 3.396145 4.312669 3.846997 14 H 2.118634 2.613063 2.957857 3.798166 3.436742 15 C 2.921045 3.668362 3.042402 3.852022 2.700149 16 H 3.638982 4.424604 3.897529 4.811712 3.368814 17 C 2.162183 2.557981 2.711697 3.384066 3.053630 18 H 2.401835 2.501804 3.384764 4.072099 3.892748 19 C 3.756578 4.437538 3.377499 3.864877 2.890770 20 C 2.812624 2.923004 2.895901 3.086795 3.420983 21 O 4.826443 5.576548 4.239693 4.652352 3.458288 22 O 3.352072 3.066880 3.480488 3.337155 4.300959 23 O 3.694047 4.072656 3.299172 3.429102 3.330599 6 7 8 9 10 6 H 0.000000 7 C 2.171443 0.000000 8 H 2.505400 1.102347 0.000000 9 C 3.480479 1.492667 2.211455 0.000000 10 H 4.308857 2.151869 2.505178 1.122676 0.000000 11 H 3.849116 2.124209 2.584251 1.125816 1.800544 12 C 3.981796 2.523229 3.515117 1.522661 2.177778 13 H 4.946157 3.316089 4.202245 2.178781 2.289771 14 H 4.461357 3.238346 4.194185 2.169337 2.921544 15 C 3.367818 2.160170 2.562390 2.723341 2.688612 16 H 4.035935 2.394275 2.476051 2.674217 2.219866 17 C 3.875960 2.908772 3.664509 3.067646 3.188828 18 H 4.821918 3.593467 4.381105 3.295148 3.235576 19 C 3.082482 2.848478 2.996135 3.905859 4.033122 20 C 3.940051 3.780228 4.484724 4.302583 4.586028 21 O 3.300179 3.394960 3.162206 4.645346 4.737610 22 O 4.758456 4.854805 5.630201 5.285530 5.633276 23 O 3.489888 3.737714 4.154843 4.677840 4.951823 11 12 13 14 15 11 H 0.000000 12 C 2.169947 0.000000 13 H 2.879086 1.122110 0.000000 14 H 2.259822 1.126282 1.801750 0.000000 15 C 3.788205 3.123538 3.330914 4.211613 0.000000 16 H 3.657000 3.400878 3.443392 4.467109 1.093189 17 C 4.173736 2.731802 2.754795 3.801972 1.409322 18 H 4.369943 2.657093 2.247004 3.675688 2.235161 19 C 4.859097 4.335350 4.700374 5.349053 1.489777 20 C 5.350039 3.888105 4.053925 4.832382 2.330675 21 O 5.461269 5.324938 5.762058 6.289440 2.503999 22 O 6.293549 4.605433 4.710783 5.416463 3.539269 23 O 5.668071 4.677830 5.011786 5.638265 2.360483 16 17 18 19 20 16 H 0.000000 17 C 2.236335 0.000000 18 H 2.699132 1.092893 0.000000 19 C 2.249015 2.330058 3.351451 0.000000 20 C 3.347072 1.488650 2.251942 2.279739 0.000000 21 O 2.930682 3.538648 4.538915 1.220507 3.407347 22 O 4.533423 2.503203 2.933005 3.407352 1.220601 23 O 3.340887 2.359495 3.346208 1.408825 1.409077 21 22 23 21 O 0.000000 22 O 4.439229 0.000000 23 O 2.234643 2.234923 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 1.287477 -1.348219 0.328597 2 1 0 1.119791 -2.434254 0.243978 3 6 0 0.836259 -0.656737 1.451132 4 1 0 0.327890 -1.186108 2.271242 5 6 0 0.857923 0.740152 1.419985 6 1 0 0.372922 1.321570 2.218879 7 6 0 1.317970 1.366873 0.264398 8 1 0 1.186650 2.453978 0.137406 9 6 0 2.397762 0.736406 -0.550840 10 1 0 2.313888 1.069210 -1.619769 11 1 0 3.383049 1.127963 -0.172218 12 6 0 2.405501 -0.784616 -0.480622 13 1 0 2.390634 -1.216922 -1.516007 14 1 0 3.367804 -1.125613 -0.005012 15 6 0 -0.283506 0.707829 -1.026829 16 1 0 0.120745 1.355760 -1.809025 17 6 0 -0.270410 -0.701429 -1.024062 18 1 0 0.164528 -1.342978 -1.794554 19 6 0 -1.475565 1.132406 -0.240594 20 6 0 -1.458526 -1.147264 -0.245803 21 8 0 -1.965132 2.207847 0.064999 22 8 0 -1.934311 -2.231255 0.051620 23 8 0 -2.155208 -0.013469 0.217494 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2576538 0.8580582 0.6508594 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 468.6087511180 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= 0.999916 -0.012442 -0.000272 -0.003703 Ang= -1.49 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.514445712086E-01 A.U. after 15 cycles NFock= 14 Conv=0.45D-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 0.000117571 -0.000736270 0.000141302 2 1 0.000064638 0.000034444 -0.000085534 3 6 -0.000225399 -0.000167289 -0.000096367 4 1 0.000002117 0.000015990 -0.000041147 5 6 -0.000068977 0.000653144 -0.000175815 6 1 0.000048772 0.000048837 -0.000053607 7 6 0.000890410 0.000613806 0.001321877 8 1 -0.000079484 0.000044016 -0.000013332 9 6 -0.000879762 -0.000694668 -0.000643497 10 1 0.000112473 -0.000071252 -0.000051761 11 1 -0.000068616 0.000038982 -0.000171728 12 6 -0.000156088 0.000147730 -0.000187836 13 1 -0.000107049 -0.000083443 0.000041142 14 1 0.000072055 0.000088911 0.000179007 15 6 0.000188433 0.000349756 0.000021306 16 1 0.000031229 0.000156961 0.000003624 17 6 0.000257030 -0.000336590 -0.000293595 18 1 -0.000192228 -0.000060784 0.000034439 19 6 0.000141451 0.000206607 0.000106612 20 6 -0.000037017 -0.000239351 0.000080402 21 8 -0.000018504 -0.000019471 0.000032587 22 8 0.000014922 0.000028499 -0.000025856 23 8 -0.000107977 -0.000018564 -0.000122224 ------------------------------------------------------------------- Cartesian Forces: Max 0.001321877 RMS 0.000309471 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001342137 RMS 0.000146637 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 0.00047 0.00359 0.00833 0.00893 Eigenvalues --- 0.00926 0.01191 0.01638 0.01716 0.02134 Eigenvalues --- 0.02558 0.03034 0.03088 0.03436 0.03511 Eigenvalues --- 0.03604 0.03630 0.03783 0.03963 0.04058 Eigenvalues --- 0.04092 0.04259 0.04532 0.04881 0.05847 Eigenvalues --- 0.06304 0.06681 0.06843 0.07166 0.07510 Eigenvalues --- 0.08724 0.09482 0.09707 0.09937 0.10694 Eigenvalues --- 0.13575 0.15237 0.16968 0.17610 0.24289 Eigenvalues --- 0.29707 0.30009 0.30469 0.31759 0.32294 Eigenvalues --- 0.32366 0.32553 0.33638 0.33865 0.35028 Eigenvalues --- 0.35791 0.36305 0.37112 0.37721 0.38908 Eigenvalues --- 0.41383 0.42201 0.49096 0.60800 0.62332 Eigenvalues --- 0.76054 1.18746 1.19602 Eigenvectors required to have negative eigenvalues: R11 R4 R6 D33 D30 1 0.58013 0.55121 0.17117 0.12591 0.12433 D69 D3 D82 D63 D4 1 0.12204 -0.12095 -0.11862 0.11783 -0.11424 RFO step: Lambda0=1.261929888D-06 Lambda=-2.34210682D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04993949 RMS(Int)= 0.00138300 Iteration 2 RMS(Cart)= 0.00176424 RMS(Int)= 0.00034072 Iteration 3 RMS(Cart)= 0.00000154 RMS(Int)= 0.00034072 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00034072 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08278 0.00002 0.00000 0.00099 0.00099 2.08377 R2 2.63333 -0.00015 0.00000 -0.00320 -0.00311 2.63021 R3 2.81719 -0.00023 0.00000 -0.00235 -0.00244 2.81475 R4 4.08593 -0.00016 0.00000 0.01744 0.01731 4.10325 R5 2.07977 0.00004 0.00000 0.00034 0.00034 2.08011 R6 2.64071 -0.00056 0.00000 -0.00158 -0.00141 2.63930 R7 2.07999 0.00000 0.00000 -0.00030 -0.00030 2.07969 R8 2.63195 0.00040 0.00000 0.00183 0.00190 2.63385 R9 2.08313 -0.00003 0.00000 0.00026 0.00026 2.08339 R10 2.82073 -0.00134 0.00000 -0.01415 -0.01407 2.80666 R11 4.08213 -0.00020 0.00000 0.00264 0.00267 4.08480 R12 2.12155 -0.00004 0.00000 -0.00087 -0.00087 2.12068 R13 2.12748 -0.00003 0.00000 0.00123 0.00123 2.12872 R14 2.87741 0.00000 0.00000 0.00210 0.00207 2.87949 R15 2.12048 0.00001 0.00000 0.00129 0.00129 2.12177 R16 2.12836 0.00002 0.00000 -0.00056 -0.00056 2.12780 R17 2.06583 -0.00008 0.00000 -0.00091 -0.00091 2.06492 R18 2.66323 -0.00062 0.00000 -0.00562 -0.00597 2.65726 R19 2.81527 -0.00009 0.00000 -0.00100 -0.00105 2.81422 R20 2.06527 -0.00008 0.00000 -0.00062 -0.00062 2.06465 R21 2.81314 0.00001 0.00000 0.00146 0.00138 2.81452 R22 2.30642 0.00002 0.00000 0.00029 0.00029 2.30672 R23 2.66229 -0.00006 0.00000 -0.00070 -0.00052 2.66177 R24 2.30660 0.00003 0.00000 -0.00009 -0.00009 2.30651 R25 2.66277 -0.00007 0.00000 -0.00015 0.00001 2.66278 A1 2.09618 -0.00014 0.00000 -0.01006 -0.01002 2.08616 A2 2.03192 0.00001 0.00000 -0.00089 -0.00046 2.03146 A3 1.70834 0.00000 0.00000 0.00649 0.00669 1.71503 A4 2.08576 0.00012 0.00000 0.01724 0.01666 2.10242 A5 1.69331 0.00008 0.00000 -0.00774 -0.00753 1.68578 A6 1.65859 -0.00007 0.00000 -0.01436 -0.01474 1.64385 A7 2.10733 0.00010 0.00000 0.00023 0.00043 2.10776 A8 2.06356 -0.00020 0.00000 -0.00064 -0.00107 2.06249 A9 2.09970 0.00010 0.00000 0.00099 0.00122 2.10092 A10 2.10021 -0.00009 0.00000 -0.00085 -0.00063 2.09958 A11 2.06398 0.00004 0.00000 -0.00139 -0.00184 2.06214 A12 2.10606 0.00005 0.00000 0.00309 0.00331 2.10937 A13 2.09439 -0.00002 0.00000 -0.00112 -0.00100 2.09339 A14 2.09675 0.00010 0.00000 -0.00666 -0.00723 2.08952 A15 1.68483 -0.00006 0.00000 0.00310 0.00323 1.68806 A16 2.02617 -0.00009 0.00000 0.00422 0.00463 2.03080 A17 1.71499 -0.00002 0.00000 -0.00779 -0.00766 1.70733 A18 1.65186 0.00009 0.00000 0.01397 0.01369 1.66555 A19 1.91852 -0.00006 0.00000 0.00398 0.00460 1.92312 A20 1.87813 -0.00003 0.00000 -0.00574 -0.00523 1.87290 A21 1.98276 0.00006 0.00000 0.00136 -0.00051 1.98226 A22 1.85719 0.00002 0.00000 0.00258 0.00231 1.85949 A23 1.91814 0.00003 0.00000 0.00078 0.00126 1.91941 A24 1.90442 -0.00002 0.00000 -0.00307 -0.00247 1.90194 A25 1.98108 -0.00012 0.00000 0.00080 -0.00123 1.97985 A26 1.92333 0.00009 0.00000 -0.00162 -0.00101 1.92231 A27 1.87243 0.00003 0.00000 0.00740 0.00800 1.88043 A28 1.92008 -0.00002 0.00000 -0.00418 -0.00366 1.91642 A29 1.90313 0.00006 0.00000 0.00149 0.00215 1.90528 A30 1.85910 -0.00004 0.00000 -0.00384 -0.00415 1.85495 A31 1.54351 0.00002 0.00000 0.00390 0.00413 1.54764 A32 1.87236 -0.00002 0.00000 0.01107 0.01037 1.88273 A33 1.76277 0.00001 0.00000 -0.02561 -0.02513 1.73764 A34 2.20265 -0.00001 0.00000 -0.00246 -0.00254 2.20011 A35 2.09971 0.00001 0.00000 0.00596 0.00596 2.10567 A36 1.86647 0.00000 0.00000 0.00091 0.00098 1.86745 A37 1.88289 0.00000 0.00000 -0.01137 -0.01214 1.87075 A38 1.54950 0.00008 0.00000 -0.00268 -0.00238 1.54712 A39 1.72987 -0.00003 0.00000 0.02151 0.02189 1.75177 A40 2.20100 -0.00008 0.00000 0.00092 0.00080 2.20180 A41 1.86825 0.00005 0.00000 -0.00041 -0.00026 1.86799 A42 2.10644 0.00000 0.00000 -0.00337 -0.00338 2.10306 A43 2.35212 -0.00009 0.00000 -0.00146 -0.00138 2.35074 A44 1.90267 0.00014 0.00000 0.00115 0.00099 1.90366 A45 2.02836 -0.00005 0.00000 0.00031 0.00039 2.02875 A46 2.35246 -0.00004 0.00000 -0.00042 -0.00032 2.35214 A47 1.90236 0.00006 0.00000 0.00077 0.00057 1.90292 A48 2.02833 -0.00002 0.00000 -0.00035 -0.00025 2.02809 A49 1.88497 -0.00025 0.00000 -0.00230 -0.00225 1.88271 D1 0.02134 -0.00001 0.00000 0.00358 0.00345 0.02479 D2 -2.95093 -0.00004 0.00000 -0.00039 -0.00055 -2.95148 D3 -2.71505 -0.00001 0.00000 -0.01379 -0.01415 -2.72919 D4 0.59587 -0.00003 0.00000 -0.01776 -0.01815 0.57772 D5 1.82531 0.00000 0.00000 0.00378 0.00411 1.82942 D6 -1.14696 -0.00003 0.00000 -0.00019 0.00012 -1.14685 D7 2.92772 0.00002 0.00000 0.07469 0.07444 3.00216 D8 0.76533 0.00006 0.00000 0.08086 0.08093 0.84626 D9 -1.25189 0.00004 0.00000 0.08214 0.08192 -1.16997 D10 -0.60455 -0.00002 0.00000 0.08914 0.08917 -0.51538 D11 -2.76694 0.00002 0.00000 0.09531 0.09566 -2.67128 D12 1.49903 0.00000 0.00000 0.09660 0.09665 1.59568 D13 1.15819 0.00006 0.00000 0.07504 0.07465 1.23285 D14 -1.00419 0.00010 0.00000 0.08120 0.08114 -0.92305 D15 -3.02141 0.00008 0.00000 0.08249 0.08213 -2.93928 D16 3.09456 0.00007 0.00000 0.04136 0.04144 3.13600 D17 -0.95862 0.00001 0.00000 0.03875 0.03877 -0.91985 D18 1.15157 0.00002 0.00000 0.03640 0.03655 1.18813 D19 0.96847 0.00020 0.00000 0.05213 0.05210 1.02057 D20 -3.08471 0.00014 0.00000 0.04952 0.04943 -3.03529 D21 -0.97452 0.00015 0.00000 0.04717 0.04721 -0.92731 D22 -1.13632 0.00007 0.00000 0.03865 0.03910 -1.09722 D23 1.09368 0.00001 0.00000 0.03605 0.03643 1.13011 D24 -3.07931 0.00002 0.00000 0.03369 0.03421 -3.04510 D25 2.98051 0.00002 0.00000 -0.01535 -0.01536 2.96515 D26 0.00989 -0.00002 0.00000 -0.02123 -0.02130 -0.01141 D27 0.00747 -0.00001 0.00000 -0.01922 -0.01926 -0.01179 D28 -2.96315 -0.00004 0.00000 -0.02511 -0.02520 -2.98835 D29 2.95666 -0.00002 0.00000 -0.00048 -0.00038 2.95628 D30 -0.58165 -0.00006 0.00000 -0.00980 -0.00952 -0.59117 D31 1.15057 0.00004 0.00000 0.00710 0.00693 1.15750 D32 -0.01336 -0.00004 0.00000 -0.00598 -0.00596 -0.01931 D33 2.73152 -0.00008 0.00000 -0.01530 -0.01510 2.71642 D34 -1.81945 0.00002 0.00000 0.00160 0.00135 -1.81809 D35 2.67899 0.00006 0.00000 0.08670 0.08650 2.76548 D36 -1.58859 0.00004 0.00000 0.08867 0.08874 -1.49986 D37 0.52161 0.00003 0.00000 0.08165 0.08168 0.60329 D38 -0.84441 0.00004 0.00000 0.07668 0.07656 -0.76785 D39 1.17119 0.00001 0.00000 0.07865 0.07880 1.24999 D40 -3.00179 0.00001 0.00000 0.07162 0.07174 -2.93005 D41 0.92806 0.00005 0.00000 0.07588 0.07590 1.00396 D42 2.94366 0.00003 0.00000 0.07785 0.07814 3.02180 D43 -1.22932 0.00002 0.00000 0.07083 0.07108 -1.15824 D44 3.01850 0.00004 0.00000 0.04480 0.04496 3.06346 D45 -1.03746 0.00003 0.00000 0.04589 0.04602 -0.99144 D46 0.91377 0.00002 0.00000 0.04002 0.04005 0.95382 D47 0.89479 0.00007 0.00000 0.04696 0.04695 0.94174 D48 3.12202 0.00006 0.00000 0.04805 0.04800 -3.11317 D49 -1.20994 0.00006 0.00000 0.04218 0.04203 -1.16791 D50 -1.15138 0.00015 0.00000 0.04106 0.04072 -1.11066 D51 1.07585 0.00014 0.00000 0.04216 0.04177 1.11762 D52 3.02708 0.00013 0.00000 0.03629 0.03580 3.06288 D53 0.05518 -0.00008 0.00000 -0.11438 -0.11431 -0.05913 D54 2.21933 -0.00007 0.00000 -0.11915 -0.11934 2.09999 D55 -2.03098 -0.00009 0.00000 -0.12529 -0.12517 -2.15614 D56 -2.10241 -0.00007 0.00000 -0.12118 -0.12094 -2.22335 D57 0.06174 -0.00005 0.00000 -0.12595 -0.12597 -0.06423 D58 2.09462 -0.00007 0.00000 -0.13209 -0.13180 1.96283 D59 2.15056 -0.00010 0.00000 -0.12296 -0.12301 2.02755 D60 -1.96848 -0.00008 0.00000 -0.12773 -0.12803 -2.09652 D61 0.06440 -0.00010 0.00000 -0.13387 -0.13386 -0.06946 D62 0.03927 0.00003 0.00000 -0.05636 -0.05626 -0.01699 D63 -1.74069 -0.00003 0.00000 -0.04397 -0.04365 -1.78434 D64 1.88657 0.00002 0.00000 -0.03693 -0.03670 1.84987 D65 1.80354 0.00003 0.00000 -0.04340 -0.04360 1.75994 D66 0.02358 -0.00003 0.00000 -0.03101 -0.03099 -0.00741 D67 -2.63234 0.00002 0.00000 -0.02397 -0.02404 -2.65639 D68 -1.84002 0.00003 0.00000 -0.03250 -0.03263 -1.87265 D69 2.66321 -0.00004 0.00000 -0.02011 -0.02002 2.64318 D70 0.00728 0.00001 0.00000 -0.01307 -0.01307 -0.00579 D71 1.19547 0.00003 0.00000 0.00775 0.00811 1.20358 D72 -1.95664 0.00001 0.00000 0.00809 0.00851 -1.94813 D73 -0.45683 0.00000 0.00000 0.01711 0.01706 -0.43977 D74 2.67425 -0.00001 0.00000 0.01745 0.01747 2.69171 D75 -3.13198 0.00001 0.00000 0.00977 0.00963 -3.12235 D76 -0.00091 0.00000 0.00000 0.01011 0.01004 0.00913 D77 -1.20779 -0.00001 0.00000 0.00775 0.00732 -1.20047 D78 1.94318 -0.00002 0.00000 0.00800 0.00750 1.95068 D79 3.12080 -0.00001 0.00000 0.01173 0.01190 3.13270 D80 -0.01140 -0.00002 0.00000 0.01198 0.01207 0.00067 D81 0.43320 0.00007 0.00000 0.01694 0.01704 0.45024 D82 -2.69901 0.00005 0.00000 0.01719 0.01722 -2.68179 D83 -0.00626 -0.00001 0.00000 -0.00256 -0.00242 -0.00868 D84 3.12701 -0.00003 0.00000 -0.00231 -0.00212 3.12490 D85 0.01081 0.00002 0.00000 -0.00561 -0.00575 0.00506 D86 -3.12336 0.00001 0.00000 -0.00541 -0.00561 -3.12896 Item Value Threshold Converged? Maximum Force 0.001342 0.000450 NO RMS Force 0.000147 0.000300 YES Maximum Displacement 0.231516 0.001800 NO RMS Displacement 0.049923 0.001200 NO Predicted change in Energy=-1.532277D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.216719 1.398479 -0.262953 2 1 0 1.092154 2.491452 -0.186756 3 6 0 0.808246 0.740483 -1.419428 4 1 0 0.384377 1.301297 -2.266463 5 6 0 0.761189 -0.655277 -1.402257 6 1 0 0.289727 -1.205135 -2.230832 7 6 0 1.139245 -1.311652 -0.232275 8 1 0 0.950010 -2.392137 -0.121759 9 6 0 2.214595 -0.740229 0.618005 10 1 0 2.132061 -1.136070 1.664839 11 1 0 3.196931 -1.112135 0.211023 12 6 0 2.231345 0.783314 0.637443 13 1 0 2.089632 1.151900 1.688504 14 1 0 3.245703 1.146038 0.309799 15 6 0 -0.491695 -0.600274 0.995088 16 1 0 -0.125022 -1.234853 1.805566 17 6 0 -0.469489 0.805486 0.969850 18 1 0 -0.088917 1.458388 1.758890 19 6 0 -1.641569 -1.032674 0.153303 20 6 0 -1.600595 1.244117 0.105872 21 8 0 -2.123882 -2.111556 -0.152320 22 8 0 -2.042157 2.325276 -0.248913 23 8 0 -2.281883 0.106840 -0.371588 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102684 0.000000 3 C 1.391849 2.160087 0.000000 4 H 2.171702 2.498519 1.100748 0.000000 5 C 2.392370 3.389525 1.396659 2.171871 0.000000 6 H 3.392737 4.299638 2.170868 2.508471 1.100525 7 C 2.711412 3.803668 2.393773 3.396358 1.393776 8 H 3.802610 4.886090 3.393723 4.308265 2.166105 9 C 2.519110 3.514438 2.884694 3.979658 2.490193 10 H 3.313332 4.203418 3.845340 4.944723 3.393748 11 H 3.232503 4.192153 3.434585 4.457919 2.957064 12 C 1.489499 2.212418 2.501552 3.480268 2.896770 13 H 2.151967 2.511167 3.386806 4.309521 3.818828 14 H 2.123334 2.587369 3.015940 3.853364 3.514069 15 C 2.914851 3.669346 3.052436 3.875718 2.705551 16 H 3.607420 4.397297 3.895322 4.824206 3.378077 17 C 2.171345 2.572731 2.710255 3.383583 3.045535 18 H 2.407513 2.499537 3.379644 4.056125 3.896551 19 C 3.775392 4.473069 3.408690 3.925194 2.887116 20 C 2.845543 2.982008 2.895289 3.093760 3.385287 21 O 4.846875 5.615314 4.282180 4.733765 3.465072 22 O 3.388130 3.139329 3.465036 3.317696 4.251194 23 O 3.730998 4.135779 3.323909 3.482272 3.302028 6 7 8 9 10 6 H 0.000000 7 C 2.174225 0.000000 8 H 2.508612 1.102485 0.000000 9 C 3.469456 1.485220 2.207992 0.000000 10 H 4.309897 2.148384 2.483321 1.122214 0.000000 11 H 3.797780 2.114329 2.607260 1.126468 1.802249 12 C 3.993846 2.517534 3.507378 1.523759 2.179320 13 H 4.914922 3.265228 4.139564 2.177552 2.288485 14 H 4.551990 3.281958 4.239709 2.171676 2.878255 15 C 3.373875 2.161584 2.556685 2.736017 2.760387 16 H 4.057759 2.399390 2.491904 2.669975 2.263623 17 C 3.855304 2.918117 3.664885 3.117264 3.319745 18 H 4.812027 3.625775 4.409394 3.382559 3.416548 19 C 3.073068 2.821246 2.939401 3.895058 4.066413 20 C 3.877155 3.762050 4.447442 4.330772 4.693441 21 O 3.311694 3.360690 3.086822 4.614794 4.729343 22 O 4.672203 4.832064 5.587774 5.316842 5.750431 23 O 3.433838 3.706164 4.092974 4.681361 5.017446 11 12 13 14 15 11 H 0.000000 12 C 2.169543 0.000000 13 H 2.921457 1.122794 0.000000 14 H 2.260858 1.125984 1.799267 0.000000 15 C 3.805617 3.075252 3.195964 4.181790 0.000000 16 H 3.686869 3.315114 3.258065 4.389505 1.092710 17 C 4.206628 2.721303 2.680590 3.788706 1.406162 18 H 4.449750 2.664017 2.201128 3.649262 2.232423 19 C 4.839496 4.304843 4.588144 5.353196 1.489222 20 C 5.345954 3.895982 4.016342 4.851578 2.328549 21 O 5.426040 5.288857 5.638482 6.297453 2.502909 22 O 6.282943 4.628833 4.711908 5.446487 3.536992 23 O 5.642937 4.673863 4.944317 5.665548 2.360633 16 17 18 19 20 16 H 0.000000 17 C 2.231606 0.000000 18 H 2.693888 1.092566 0.000000 19 C 2.251836 2.327951 3.345748 0.000000 20 C 3.348368 1.489381 2.250233 2.277654 0.000000 21 O 2.932127 3.536300 4.531921 1.220663 3.406029 22 O 4.535506 2.503683 2.932220 3.405595 1.220555 23 O 3.345473 2.360579 3.342861 1.408547 1.409085 21 22 23 21 O 0.000000 22 O 4.438636 0.000000 23 O 2.234799 2.234720 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 1.313700 -1.361394 0.286594 2 1 0 1.169770 -2.449494 0.180609 3 6 0 0.852785 -0.716708 1.430788 4 1 0 0.367782 -1.283900 2.239930 5 6 0 0.837567 0.679838 1.439895 6 1 0 0.330610 1.224272 2.250908 7 6 0 1.297867 1.349889 0.307744 8 1 0 1.139274 2.436418 0.208875 9 6 0 2.408326 0.770311 -0.490285 10 1 0 2.395986 1.188239 -1.531702 11 1 0 3.373090 1.111345 -0.019267 12 6 0 2.392625 -0.752544 -0.540346 13 1 0 2.304633 -1.097237 -1.605293 14 1 0 3.377815 -1.145005 -0.161908 15 6 0 -0.273657 0.700537 -1.026835 16 1 0 0.153745 1.342077 -1.801283 17 6 0 -0.283935 -0.705585 -1.029543 18 1 0 0.127726 -1.351676 -1.808518 19 6 0 -1.461058 1.143049 -0.244503 20 6 0 -1.473089 -1.134571 -0.242055 21 8 0 -1.936564 2.226684 0.054909 22 8 0 -1.958380 -2.211889 0.063944 23 8 0 -2.155959 0.008707 0.218515 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2583379 0.8582581 0.6513411 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 468.6788391468 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= 0.999959 -0.008842 -0.000069 0.001743 Ang= -1.03 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) = -0.514154612204E-01 A.U. after 15 cycles NFock= 14 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 -0.000196738 0.001755377 -0.000516970 2 1 0.000175079 -0.000083474 0.000658391 3 6 0.000495877 0.000836301 0.000090760 4 1 -0.000200824 -0.000028899 0.000187410 5 6 0.000214003 -0.001983358 0.000413406 6 1 -0.000074449 -0.000175896 0.000111768 7 6 -0.002440332 -0.001638587 -0.003924403 8 1 -0.000110008 -0.000099365 -0.000098631 9 6 0.002550151 0.001745058 0.002177631 10 1 0.000036803 0.000138459 0.000199481 11 1 0.000193554 -0.000104415 0.000271227 12 6 0.000342583 -0.000572889 0.000403666 13 1 0.000054064 0.000241845 -0.000126546 14 1 -0.000139226 -0.000149567 -0.000312150 15 6 -0.000698297 -0.000752364 0.000738392 16 1 0.000187756 -0.000310203 -0.000028514 17 6 -0.000711585 0.001056370 0.000127080 18 1 0.000289819 0.000400568 -0.000209308 19 6 -0.000226450 -0.000974157 -0.000244174 20 6 0.000048903 0.000602626 -0.000120020 21 8 -0.000017826 0.000037791 0.000002888 22 8 -0.000025155 -0.000034357 0.000089997 23 8 0.000252295 0.000093138 0.000108620 ------------------------------------------------------------------- Cartesian Forces: Max 0.003924403 RMS 0.000881796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004006154 RMS 0.000425891 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 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 --- -0.08604 0.00125 0.00358 0.00838 0.00877 Eigenvalues --- 0.00943 0.01190 0.01643 0.01714 0.02127 Eigenvalues --- 0.02560 0.03035 0.03090 0.03454 0.03514 Eigenvalues --- 0.03603 0.03630 0.03784 0.03962 0.04051 Eigenvalues --- 0.04098 0.04258 0.04544 0.04879 0.05869 Eigenvalues --- 0.06309 0.06684 0.06851 0.07171 0.07518 Eigenvalues --- 0.08728 0.09493 0.09718 0.09945 0.10712 Eigenvalues --- 0.13577 0.15242 0.16972 0.17600 0.24292 Eigenvalues --- 0.29747 0.30011 0.30568 0.31785 0.32294 Eigenvalues --- 0.32366 0.32594 0.33640 0.33881 0.35128 Eigenvalues --- 0.35791 0.36307 0.37123 0.37933 0.38917 Eigenvalues --- 0.41383 0.42362 0.49110 0.60822 0.62398 Eigenvalues --- 0.76085 1.18746 1.19602 Eigenvectors required to have negative eigenvalues: R11 R4 R6 D33 D30 1 0.58006 0.55196 0.17165 0.12420 0.12363 D69 D3 D63 D82 D4 1 0.12152 -0.12113 0.11878 -0.11725 -0.11561 RFO step: Lambda0=1.320033441D-05 Lambda=-1.82432610D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01953116 RMS(Int)= 0.00026475 Iteration 2 RMS(Cart)= 0.00032059 RMS(Int)= 0.00006829 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00006829 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08377 -0.00006 0.00000 -0.00060 -0.00060 2.08317 R2 2.63021 0.00051 0.00000 0.00229 0.00229 2.63251 R3 2.81475 0.00058 0.00000 0.00209 0.00206 2.81681 R4 4.10325 0.00035 0.00000 -0.01666 -0.01669 4.08656 R5 2.08011 -0.00008 0.00000 -0.00022 -0.00022 2.07989 R6 2.63930 0.00178 0.00000 0.00105 0.00106 2.64036 R7 2.07969 0.00004 0.00000 0.00019 0.00019 2.07988 R8 2.63385 -0.00102 0.00000 -0.00124 -0.00124 2.63262 R9 2.08339 0.00011 0.00000 -0.00027 -0.00027 2.08313 R10 2.80666 0.00401 0.00000 0.01022 0.01024 2.81690 R11 4.08480 0.00076 0.00000 0.00094 0.00097 4.08577 R12 2.12068 0.00013 0.00000 0.00033 0.00033 2.12100 R13 2.12872 0.00011 0.00000 -0.00065 -0.00065 2.12807 R14 2.87949 0.00002 0.00000 -0.00160 -0.00160 2.87788 R15 2.12177 -0.00005 0.00000 -0.00063 -0.00063 2.12115 R16 2.12780 -0.00008 0.00000 0.00017 0.00017 2.12797 R17 2.06492 0.00022 0.00000 0.00042 0.00042 2.06534 R18 2.65726 0.00173 0.00000 0.00466 0.00462 2.66188 R19 2.81422 0.00025 0.00000 0.00002 0.00001 2.81423 R20 2.06465 0.00019 0.00000 0.00070 0.00070 2.06535 R21 2.81452 -0.00006 0.00000 -0.00022 -0.00024 2.81428 R22 2.30672 -0.00003 0.00000 -0.00018 -0.00018 2.30654 R23 2.66177 0.00037 0.00000 0.00069 0.00072 2.66249 R24 2.30651 -0.00005 0.00000 0.00002 0.00002 2.30653 R25 2.66278 0.00035 0.00000 -0.00033 -0.00030 2.66249 A1 2.08616 0.00048 0.00000 0.00785 0.00783 2.09399 A2 2.03146 -0.00022 0.00000 -0.00280 -0.00270 2.02876 A3 1.71503 -0.00007 0.00000 -0.00347 -0.00343 1.71160 A4 2.10242 -0.00024 0.00000 -0.00876 -0.00888 2.09354 A5 1.68578 -0.00025 0.00000 0.00225 0.00234 1.68813 A6 1.64385 0.00027 0.00000 0.01073 0.01064 1.65449 A7 2.10776 -0.00026 0.00000 -0.00080 -0.00077 2.10699 A8 2.06249 0.00046 0.00000 0.00105 0.00096 2.06345 A9 2.10092 -0.00021 0.00000 -0.00089 -0.00084 2.10008 A10 2.09958 0.00029 0.00000 0.00050 0.00055 2.10013 A11 2.06214 -0.00016 0.00000 0.00117 0.00108 2.06322 A12 2.10937 -0.00014 0.00000 -0.00220 -0.00215 2.10721 A13 2.09339 -0.00005 0.00000 0.00073 0.00074 2.09413 A14 2.08952 -0.00017 0.00000 0.00274 0.00262 2.09214 A15 1.68806 0.00015 0.00000 0.00070 0.00075 1.68881 A16 2.03080 0.00026 0.00000 -0.00155 -0.00146 2.02934 A17 1.70733 0.00004 0.00000 0.00357 0.00357 1.71090 A18 1.66555 -0.00031 0.00000 -0.00925 -0.00929 1.65626 A19 1.92312 0.00031 0.00000 -0.00165 -0.00152 1.92160 A20 1.87290 0.00010 0.00000 0.00211 0.00222 1.87512 A21 1.98226 -0.00031 0.00000 0.00005 -0.00033 1.98192 A22 1.85949 -0.00012 0.00000 -0.00146 -0.00151 1.85798 A23 1.91941 -0.00006 0.00000 -0.00066 -0.00056 1.91884 A24 1.90194 0.00010 0.00000 0.00162 0.00174 1.90368 A25 1.97985 0.00046 0.00000 0.00277 0.00234 1.98219 A26 1.92231 -0.00035 0.00000 -0.00153 -0.00140 1.92091 A27 1.88043 -0.00013 0.00000 -0.00464 -0.00451 1.87592 A28 1.91642 0.00006 0.00000 0.00216 0.00227 1.91869 A29 1.90528 -0.00019 0.00000 -0.00169 -0.00154 1.90374 A30 1.85495 0.00013 0.00000 0.00281 0.00274 1.85769 A31 1.54764 0.00000 0.00000 -0.00075 -0.00074 1.54690 A32 1.88273 0.00001 0.00000 -0.00448 -0.00454 1.87819 A33 1.73764 -0.00013 0.00000 0.00682 0.00687 1.74451 A34 2.20011 0.00003 0.00000 0.00155 0.00153 2.20164 A35 2.10567 -0.00005 0.00000 -0.00215 -0.00214 2.10353 A36 1.86745 0.00007 0.00000 0.00000 0.00001 1.86746 A37 1.87075 0.00003 0.00000 0.00634 0.00626 1.87701 A38 1.54712 -0.00029 0.00000 -0.00068 -0.00065 1.54647 A39 1.75177 0.00019 0.00000 -0.00477 -0.00473 1.74703 A40 2.20180 0.00022 0.00000 0.00009 0.00006 2.20186 A41 1.86799 -0.00012 0.00000 -0.00063 -0.00061 1.86739 A42 2.10306 -0.00004 0.00000 -0.00004 -0.00004 2.10302 A43 2.35074 0.00025 0.00000 0.00128 0.00129 2.35203 A44 1.90366 -0.00044 0.00000 -0.00088 -0.00090 1.90275 A45 2.02875 0.00019 0.00000 -0.00040 -0.00039 2.02836 A46 2.35214 0.00007 0.00000 -0.00014 -0.00012 2.35203 A47 1.90292 -0.00018 0.00000 -0.00011 -0.00015 1.90278 A48 2.02809 0.00011 0.00000 0.00024 0.00026 2.02834 A49 1.88271 0.00068 0.00000 0.00163 0.00165 1.88436 D1 0.02479 -0.00003 0.00000 -0.00670 -0.00676 0.01803 D2 -2.95148 0.00006 0.00000 -0.00226 -0.00233 -2.95381 D3 -2.72919 -0.00004 0.00000 0.00478 0.00470 -2.72450 D4 0.57772 0.00006 0.00000 0.00923 0.00912 0.58684 D5 1.82942 -0.00015 0.00000 -0.00742 -0.00736 1.82206 D6 -1.14685 -0.00005 0.00000 -0.00298 -0.00294 -1.14978 D7 3.00216 -0.00004 0.00000 -0.03304 -0.03312 2.96904 D8 0.84626 -0.00019 0.00000 -0.03673 -0.03673 0.80953 D9 -1.16997 -0.00009 0.00000 -0.03666 -0.03674 -1.20670 D10 -0.51538 0.00011 0.00000 -0.04185 -0.04184 -0.55722 D11 -2.67128 -0.00003 0.00000 -0.04553 -0.04544 -2.71672 D12 1.59568 0.00007 0.00000 -0.04546 -0.04545 1.55023 D13 1.23285 -0.00006 0.00000 -0.03422 -0.03430 1.19855 D14 -0.92305 -0.00021 0.00000 -0.03791 -0.03791 -0.96096 D15 -2.93928 -0.00010 0.00000 -0.03784 -0.03791 -2.97719 D16 3.13600 0.00013 0.00000 -0.00621 -0.00618 3.12982 D17 -0.91985 0.00027 0.00000 -0.00504 -0.00504 -0.92489 D18 1.18813 0.00018 0.00000 -0.00561 -0.00558 1.18255 D19 1.02057 -0.00029 0.00000 -0.01409 -0.01407 1.00649 D20 -3.03529 -0.00016 0.00000 -0.01292 -0.01293 -3.04821 D21 -0.92731 -0.00024 0.00000 -0.01349 -0.01347 -0.94078 D22 -1.09722 -0.00005 0.00000 -0.00745 -0.00735 -1.10458 D23 1.13011 0.00008 0.00000 -0.00628 -0.00621 1.12390 D24 -3.04510 0.00000 0.00000 -0.00685 -0.00675 -3.05185 D25 2.96515 -0.00004 0.00000 0.00674 0.00674 2.97189 D26 -0.01141 0.00007 0.00000 0.01047 0.01044 -0.00097 D27 -0.01179 0.00006 0.00000 0.01116 0.01114 -0.00065 D28 -2.98835 0.00017 0.00000 0.01489 0.01484 -2.97351 D29 2.95628 -0.00002 0.00000 -0.00268 -0.00263 2.95365 D30 -0.59117 0.00016 0.00000 0.00230 0.00237 -0.58881 D31 1.15750 -0.00015 0.00000 -0.00752 -0.00751 1.14999 D32 -0.01931 0.00005 0.00000 0.00081 0.00081 -0.01850 D33 2.71642 0.00023 0.00000 0.00578 0.00581 2.72223 D34 -1.81809 -0.00008 0.00000 -0.00403 -0.00407 -1.82216 D35 2.76548 -0.00014 0.00000 -0.03815 -0.03817 2.72731 D36 -1.49986 -0.00007 0.00000 -0.03956 -0.03953 -1.53938 D37 0.60329 -0.00007 0.00000 -0.03604 -0.03602 0.56727 D38 -0.76785 -0.00003 0.00000 -0.03288 -0.03290 -0.80075 D39 1.24999 0.00004 0.00000 -0.03429 -0.03426 1.21574 D40 -2.93005 0.00004 0.00000 -0.03077 -0.03074 -2.96080 D41 1.00396 -0.00010 0.00000 -0.03399 -0.03400 0.96996 D42 3.02180 -0.00003 0.00000 -0.03540 -0.03535 2.98645 D43 -1.15824 -0.00003 0.00000 -0.03188 -0.03184 -1.19008 D44 3.06346 -0.00003 0.00000 -0.01046 -0.01042 3.05304 D45 -0.99144 0.00001 0.00000 -0.01007 -0.01005 -1.00149 D46 0.95382 0.00003 0.00000 -0.00864 -0.00863 0.94519 D47 0.94174 -0.00003 0.00000 -0.01217 -0.01217 0.92956 D48 -3.11317 0.00001 0.00000 -0.01178 -0.01180 -3.12497 D49 -1.16791 0.00003 0.00000 -0.01035 -0.01037 -1.17828 D50 -1.11066 -0.00023 0.00000 -0.00932 -0.00940 -1.12006 D51 1.11762 -0.00020 0.00000 -0.00893 -0.00903 1.10859 D52 3.06288 -0.00017 0.00000 -0.00750 -0.00760 3.05528 D53 -0.05913 0.00018 0.00000 0.05251 0.05252 -0.00661 D54 2.09999 0.00011 0.00000 0.05416 0.05412 2.15411 D55 -2.15614 0.00018 0.00000 0.05779 0.05782 -2.09832 D56 -2.22335 0.00005 0.00000 0.05515 0.05520 -2.16815 D57 -0.06423 -0.00002 0.00000 0.05679 0.05679 -0.00744 D58 1.96283 0.00005 0.00000 0.06043 0.06049 2.02332 D59 2.02755 0.00018 0.00000 0.05634 0.05633 2.08388 D60 -2.09652 0.00010 0.00000 0.05799 0.05793 -2.03859 D61 -0.06946 0.00017 0.00000 0.06163 0.06163 -0.00783 D62 -0.01699 -0.00027 0.00000 0.01404 0.01405 -0.00293 D63 -1.78434 0.00000 0.00000 0.00977 0.00982 -1.77452 D64 1.84987 -0.00009 0.00000 0.01103 0.01106 1.86094 D65 1.75994 -0.00024 0.00000 0.01015 0.01012 1.77006 D66 -0.00741 0.00002 0.00000 0.00588 0.00589 -0.00152 D67 -2.65639 -0.00007 0.00000 0.00714 0.00713 -2.64925 D68 -1.87265 -0.00015 0.00000 0.00819 0.00817 -1.86448 D69 2.64318 0.00011 0.00000 0.00393 0.00394 2.64712 D70 -0.00579 0.00002 0.00000 0.00519 0.00518 -0.00061 D71 1.20358 -0.00001 0.00000 -0.00080 -0.00077 1.20280 D72 -1.94813 -0.00001 0.00000 -0.00081 -0.00078 -1.94891 D73 -0.43977 0.00008 0.00000 -0.00358 -0.00359 -0.44336 D74 2.69171 0.00008 0.00000 -0.00359 -0.00360 2.68811 D75 -3.12235 -0.00003 0.00000 -0.00297 -0.00297 -3.12532 D76 0.00913 -0.00003 0.00000 -0.00298 -0.00298 0.00615 D77 -1.20047 0.00005 0.00000 -0.00172 -0.00176 -1.20224 D78 1.95068 0.00005 0.00000 -0.00099 -0.00105 1.94963 D79 3.13270 -0.00001 0.00000 -0.00653 -0.00651 3.12619 D80 0.00067 -0.00001 0.00000 -0.00581 -0.00579 -0.00512 D81 0.45024 -0.00018 0.00000 -0.00542 -0.00540 0.44484 D82 -2.68179 -0.00019 0.00000 -0.00470 -0.00468 -2.68647 D83 -0.00868 0.00001 0.00000 -0.00069 -0.00068 -0.00936 D84 3.12490 0.00002 0.00000 -0.00068 -0.00067 3.12423 D85 0.00506 0.00000 0.00000 0.00392 0.00392 0.00898 D86 -3.12896 0.00000 0.00000 0.00450 0.00449 -3.12448 Item Value Threshold Converged? Maximum Force 0.004006 0.000450 NO RMS Force 0.000426 0.000300 NO Maximum Displacement 0.103464 0.001800 NO RMS Displacement 0.019523 0.001200 NO Predicted change in Energy=-8.993073D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.206257 1.400226 -0.259945 2 1 0 1.075608 2.491471 -0.174352 3 6 0 0.801832 0.739490 -1.417741 4 1 0 0.366227 1.297458 -2.260538 5 6 0 0.769474 -0.657290 -1.404438 6 1 0 0.307599 -1.210459 -2.236333 7 6 0 1.144584 -1.313664 -0.234289 8 1 0 0.963685 -2.395798 -0.127407 9 6 0 2.208433 -0.733616 0.633915 10 1 0 2.093622 -1.106841 1.686185 11 1 0 3.197198 -1.124573 0.262899 12 6 0 2.239699 0.788936 0.623336 13 1 0 2.132788 1.181161 1.669591 14 1 0 3.246408 1.133824 0.255048 15 6 0 -0.494599 -0.611337 0.988199 16 1 0 -0.134343 -1.254882 1.794777 17 6 0 -0.464953 0.796873 0.972728 18 1 0 -0.078835 1.442475 1.765582 19 6 0 -1.645516 -1.031871 0.141827 20 6 0 -1.597074 1.246668 0.116067 21 8 0 -2.132522 -2.105342 -0.174838 22 8 0 -2.038026 2.332414 -0.225242 23 8 0 -2.280823 0.115753 -0.372396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102365 0.000000 3 C 1.393062 2.165734 0.000000 4 H 2.172230 2.506205 1.100631 0.000000 5 C 2.394581 3.394337 1.397218 2.171763 0.000000 6 H 3.395493 4.306494 2.171788 2.508719 1.100624 7 C 2.714712 3.806232 2.394468 3.395510 1.393120 8 H 3.806075 4.888776 3.394288 4.306663 2.165857 9 C 2.521235 3.512517 2.890996 3.987085 2.496260 10 H 3.295486 4.176817 3.835624 4.933678 3.392258 11 H 3.257580 4.215223 3.469447 4.499819 2.981981 12 C 1.490591 2.211343 2.497178 3.476381 2.892231 13 H 2.151641 2.496932 3.390890 4.310473 3.832517 14 H 2.120944 2.596144 2.988256 3.827583 3.478100 15 C 2.914989 3.666673 3.048608 3.865076 2.706419 16 H 3.615065 4.401887 3.895409 4.817737 3.377718 17 C 2.162513 2.561402 2.705989 3.375715 3.047838 18 H 2.399168 2.489272 3.376878 4.053240 3.895853 19 C 3.769500 4.463005 3.399924 3.904387 2.891958 20 C 2.832602 2.962618 2.892152 3.083080 3.396695 21 O 4.841869 5.605602 4.271804 4.708815 3.468479 22 O 3.375730 3.118109 3.467601 3.315720 4.267423 23 O 3.717828 4.116902 3.314296 3.459535 3.311649 6 7 8 9 10 6 H 0.000000 7 C 2.172413 0.000000 8 H 2.506601 1.102344 0.000000 9 C 3.475468 1.490640 2.211754 0.000000 10 H 4.311237 2.152131 2.495452 1.122387 0.000000 11 H 3.821430 2.120419 2.599410 1.126124 1.801094 12 C 3.988521 2.521056 3.512030 1.522910 2.178293 13 H 4.930254 3.290206 4.170209 2.178238 2.288397 14 H 4.509905 3.263021 4.220820 2.169853 2.897870 15 C 3.376400 2.162096 2.560365 2.728893 2.726095 16 H 4.055506 2.399212 2.490410 2.666068 2.235516 17 C 3.863197 2.915796 3.666668 3.099062 3.267944 18 H 4.816920 3.618362 4.404838 3.353750 3.350356 19 C 3.082563 2.829404 2.956470 3.896669 4.046209 20 C 3.898594 3.767590 4.459184 4.321062 4.650323 21 O 3.317343 3.371900 3.110163 4.623808 4.724479 22 O 4.700893 4.839729 5.601414 5.307647 5.705484 23 O 3.454422 3.714259 4.110322 4.678409 4.986808 11 12 13 14 15 11 H 0.000000 12 C 2.169847 0.000000 13 H 2.903129 1.122462 0.000000 14 H 2.258946 1.126075 1.800922 0.000000 15 C 3.797215 3.093586 3.252770 4.192640 0.000000 16 H 3.669168 3.344479 3.330144 4.416577 1.092933 17 C 4.196089 2.727138 2.716902 3.795102 1.408607 18 H 4.424950 2.665978 2.229075 3.665272 2.235023 19 C 4.845114 4.317648 4.637580 5.351071 1.489229 20 C 5.350644 3.897136 4.040990 4.846789 2.329859 21 O 5.436859 5.303795 5.691739 6.293638 2.503497 22 O 6.292584 4.626158 4.723502 5.439903 3.538400 23 O 5.652497 4.677582 4.978430 5.655125 2.360185 16 17 18 19 20 16 H 0.000000 17 C 2.234898 0.000000 18 H 2.698086 1.092936 0.000000 19 C 2.250693 2.329899 3.348650 0.000000 20 C 3.348940 1.489255 2.250398 2.279199 0.000000 21 O 2.931788 3.538438 4.535401 1.220570 3.406948 22 O 4.535767 2.503513 2.931519 3.406937 1.220564 23 O 3.344048 2.360226 3.343635 1.408929 1.408927 21 22 23 21 O 0.000000 22 O 4.439048 0.000000 23 O 2.234790 2.234769 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 1.304627 -1.358122 0.294849 2 1 0 1.156075 -2.445230 0.188379 3 6 0 0.846879 -0.701427 1.434955 4 1 0 0.350649 -1.258926 2.243867 5 6 0 0.845061 0.695789 1.436895 6 1 0 0.346875 1.249788 2.247000 7 6 0 1.302278 1.356587 0.298879 8 1 0 1.151031 2.443538 0.194844 9 6 0 2.402824 0.762907 -0.512510 10 1 0 2.358121 1.150096 -1.565049 11 1 0 3.376118 1.127976 -0.079407 12 6 0 2.401038 -0.759989 -0.518774 13 1 0 2.347595 -1.138259 -1.574225 14 1 0 3.376760 -1.130907 -0.096359 15 6 0 -0.276650 0.703865 -1.026112 16 1 0 0.144066 1.348170 -1.802237 17 6 0 -0.277909 -0.704742 -1.026186 18 1 0 0.140405 -1.349913 -1.802894 19 6 0 -1.466198 1.140229 -0.243575 20 6 0 -1.467806 -1.138969 -0.242941 21 8 0 -1.948072 2.220584 0.057128 22 8 0 -1.951069 -2.218463 0.058601 23 8 0 -2.154930 0.001242 0.218420 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578596 0.8580714 0.6509234 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 468.6208697856 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 0.002334 0.000123 -0.000848 Ang= 0.28 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) = -0.515040674192E-01 A.U. after 14 cycles NFock= 13 Conv=0.46D-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 -0.000006168 -0.000071498 0.000046208 2 1 -0.000017806 -0.000005393 -0.000005140 3 6 0.000007910 0.000007126 0.000006942 4 1 0.000004850 0.000001550 -0.000010139 5 6 -0.000008673 -0.000000980 -0.000000036 6 1 -0.000004079 -0.000001622 -0.000000994 7 6 0.000062541 0.000082243 0.000025946 8 1 0.000003097 -0.000000728 -0.000002541 9 6 -0.000091319 -0.000046302 -0.000035774 10 1 -0.000022900 -0.000011760 -0.000002634 11 1 0.000003355 -0.000020892 0.000020793 12 6 -0.000018743 0.000043875 -0.000006227 13 1 0.000032355 0.000019526 0.000003282 14 1 -0.000003355 0.000010443 -0.000022355 15 6 0.000035592 0.000061080 -0.000023906 16 1 -0.000010094 0.000013156 0.000002782 17 6 0.000015457 -0.000072472 -0.000028785 18 1 -0.000003339 -0.000012224 0.000002983 19 6 0.000016542 -0.000008055 0.000023961 20 6 0.000017304 0.000016722 0.000025066 21 8 0.000001843 -0.000015121 -0.000001599 22 8 -0.000000124 0.000013599 -0.000001809 23 8 -0.000014247 -0.000002274 -0.000016023 ------------------------------------------------------------------- Cartesian Forces: Max 0.000091319 RMS 0.000027569 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000095345 RMS 0.000013856 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 --- -0.08452 0.00114 0.00408 0.00822 0.00876 Eigenvalues --- 0.00933 0.01095 0.01616 0.01673 0.02110 Eigenvalues --- 0.02557 0.03021 0.03086 0.03459 0.03471 Eigenvalues --- 0.03509 0.03626 0.03788 0.03925 0.04017 Eigenvalues --- 0.04047 0.04305 0.04546 0.04874 0.05891 Eigenvalues --- 0.06267 0.06708 0.06850 0.07171 0.07541 Eigenvalues --- 0.08744 0.09485 0.09711 0.10031 0.10769 Eigenvalues --- 0.13594 0.15275 0.16970 0.17613 0.24265 Eigenvalues --- 0.29814 0.30012 0.30597 0.31796 0.32294 Eigenvalues --- 0.32367 0.32633 0.33638 0.33899 0.35201 Eigenvalues --- 0.35785 0.36308 0.37103 0.38120 0.38928 Eigenvalues --- 0.41384 0.42368 0.49036 0.60835 0.62392 Eigenvalues --- 0.76078 1.18746 1.19603 Eigenvectors required to have negative eigenvalues: R11 R4 R6 D33 D3 1 0.57738 0.55663 0.16822 0.12307 -0.12143 D63 D30 D69 D82 D4 1 0.12098 0.12068 0.12036 -0.11466 -0.11460 RFO step: Lambda0=9.631826163D-09 Lambda=-1.78926865D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00315513 RMS(Int)= 0.00000612 Iteration 2 RMS(Cart)= 0.00000754 RMS(Int)= 0.00000148 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000148 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08317 0.00000 0.00000 0.00004 0.00004 2.08321 R2 2.63251 -0.00001 0.00000 0.00001 0.00001 2.63252 R3 2.81681 -0.00004 0.00000 -0.00041 -0.00041 2.81640 R4 4.08656 -0.00003 0.00000 -0.00027 -0.00027 4.08628 R5 2.07989 0.00001 0.00000 0.00000 0.00000 2.07989 R6 2.64036 -0.00002 0.00000 0.00002 0.00002 2.64038 R7 2.07988 0.00000 0.00000 0.00002 0.00002 2.07990 R8 2.63262 -0.00001 0.00000 -0.00015 -0.00015 2.63247 R9 2.08313 0.00000 0.00000 0.00006 0.00006 2.08319 R10 2.81690 -0.00010 0.00000 -0.00049 -0.00049 2.81641 R11 4.08577 -0.00003 0.00000 0.00064 0.00064 4.08641 R12 2.12100 0.00000 0.00000 0.00010 0.00010 2.12111 R13 2.12807 0.00000 0.00000 -0.00002 -0.00002 2.12805 R14 2.87788 0.00003 0.00000 0.00021 0.00021 2.87809 R15 2.12115 0.00001 0.00000 -0.00007 -0.00007 2.12108 R16 2.12797 0.00001 0.00000 0.00010 0.00010 2.12807 R17 2.06534 -0.00001 0.00000 -0.00003 -0.00003 2.06532 R18 2.66188 -0.00007 0.00000 -0.00023 -0.00023 2.66165 R19 2.81423 -0.00001 0.00000 0.00000 0.00000 2.81424 R20 2.06535 -0.00001 0.00000 -0.00003 -0.00003 2.06532 R21 2.81428 -0.00001 0.00000 -0.00005 -0.00005 2.81424 R22 2.30654 0.00001 0.00000 0.00000 0.00000 2.30654 R23 2.66249 0.00001 0.00000 0.00005 0.00005 2.66254 R24 2.30653 0.00001 0.00000 0.00001 0.00001 2.30655 R25 2.66249 0.00002 0.00000 0.00005 0.00005 2.66254 A1 2.09399 -0.00001 0.00000 -0.00030 -0.00030 2.09368 A2 2.02876 0.00000 0.00000 0.00044 0.00044 2.02920 A3 1.71160 0.00000 0.00000 -0.00058 -0.00058 1.71102 A4 2.09354 0.00002 0.00000 -0.00048 -0.00048 2.09306 A5 1.68813 0.00001 0.00000 0.00059 0.00059 1.68872 A6 1.65449 0.00000 0.00000 0.00088 0.00088 1.65537 A7 2.10699 0.00001 0.00000 0.00026 0.00027 2.10726 A8 2.06345 -0.00001 0.00000 -0.00027 -0.00027 2.06318 A9 2.10008 0.00000 0.00000 0.00002 0.00002 2.10011 A10 2.10013 0.00001 0.00000 0.00004 0.00004 2.10018 A11 2.06322 -0.00001 0.00000 -0.00002 -0.00002 2.06320 A12 2.10721 0.00001 0.00000 -0.00006 -0.00005 2.10716 A13 2.09413 -0.00001 0.00000 -0.00025 -0.00025 2.09388 A14 2.09214 0.00002 0.00000 0.00107 0.00106 2.09320 A15 1.68881 0.00001 0.00000 -0.00010 -0.00010 1.68871 A16 2.02934 -0.00001 0.00000 -0.00038 -0.00038 2.02896 A17 1.71090 0.00000 0.00000 0.00028 0.00028 1.71118 A18 1.65626 -0.00001 0.00000 -0.00129 -0.00129 1.65496 A19 1.92160 -0.00001 0.00000 -0.00043 -0.00043 1.92117 A20 1.87512 -0.00001 0.00000 0.00048 0.00048 1.87561 A21 1.98192 0.00001 0.00000 0.00016 0.00015 1.98207 A22 1.85798 0.00000 0.00000 -0.00030 -0.00030 1.85768 A23 1.91884 0.00001 0.00000 0.00001 0.00002 1.91886 A24 1.90368 0.00001 0.00000 0.00007 0.00007 1.90375 A25 1.98219 -0.00003 0.00000 -0.00035 -0.00036 1.98183 A26 1.92091 0.00001 0.00000 0.00065 0.00065 1.92156 A27 1.87592 0.00000 0.00000 -0.00051 -0.00051 1.87541 A28 1.91869 0.00001 0.00000 0.00015 0.00016 1.91885 A29 1.90374 0.00002 0.00000 0.00008 0.00009 1.90383 A30 1.85769 -0.00001 0.00000 -0.00002 -0.00002 1.85767 A31 1.54690 0.00001 0.00000 -0.00013 -0.00013 1.54677 A32 1.87819 0.00000 0.00000 -0.00078 -0.00078 1.87741 A33 1.74451 -0.00001 0.00000 0.00125 0.00125 1.74577 A34 2.20164 -0.00001 0.00000 0.00008 0.00008 2.20172 A35 2.10353 -0.00001 0.00000 -0.00020 -0.00020 2.10333 A36 1.86746 0.00001 0.00000 -0.00001 -0.00001 1.86745 A37 1.87701 0.00000 0.00000 0.00063 0.00063 1.87764 A38 1.54647 0.00001 0.00000 0.00024 0.00024 1.54672 A39 1.74703 -0.00001 0.00000 -0.00147 -0.00147 1.74557 A40 2.20186 -0.00001 0.00000 -0.00018 -0.00018 2.20168 A41 1.86739 0.00001 0.00000 0.00008 0.00008 1.86747 A42 2.10302 -0.00001 0.00000 0.00034 0.00034 2.10335 A43 2.35203 -0.00001 0.00000 -0.00002 -0.00002 2.35201 A44 1.90275 0.00000 0.00000 0.00002 0.00002 1.90277 A45 2.02836 0.00001 0.00000 0.00001 0.00001 2.02837 A46 2.35203 0.00000 0.00000 -0.00002 -0.00002 2.35201 A47 1.90278 -0.00001 0.00000 -0.00002 -0.00002 1.90276 A48 2.02834 0.00001 0.00000 0.00004 0.00004 2.02838 A49 1.88436 -0.00002 0.00000 -0.00007 -0.00007 1.88428 D1 0.01803 0.00000 0.00000 0.00041 0.00041 0.01844 D2 -2.95381 0.00000 0.00000 0.00027 0.00027 -2.95354 D3 -2.72450 0.00000 0.00000 0.00129 0.00129 -2.72321 D4 0.58684 0.00000 0.00000 0.00115 0.00115 0.58800 D5 1.82206 0.00000 0.00000 0.00001 0.00001 1.82207 D6 -1.14978 0.00000 0.00000 -0.00013 -0.00013 -1.14992 D7 2.96904 -0.00001 0.00000 -0.00486 -0.00486 2.96418 D8 0.80953 -0.00001 0.00000 -0.00530 -0.00530 0.80423 D9 -1.20670 0.00000 0.00000 -0.00533 -0.00533 -1.21203 D10 -0.55722 -0.00001 0.00000 -0.00587 -0.00587 -0.56308 D11 -2.71672 -0.00001 0.00000 -0.00631 -0.00631 -2.72303 D12 1.55023 -0.00001 0.00000 -0.00634 -0.00634 1.54389 D13 1.19855 0.00000 0.00000 -0.00474 -0.00474 1.19381 D14 -0.96096 -0.00001 0.00000 -0.00518 -0.00518 -0.96614 D15 -2.97719 0.00000 0.00000 -0.00521 -0.00521 -2.98240 D16 3.12982 0.00000 0.00000 -0.00297 -0.00297 3.12684 D17 -0.92489 -0.00001 0.00000 -0.00294 -0.00294 -0.92783 D18 1.18255 -0.00002 0.00000 -0.00266 -0.00266 1.17989 D19 1.00649 0.00001 0.00000 -0.00267 -0.00267 1.00382 D20 -3.04821 0.00000 0.00000 -0.00263 -0.00263 -3.05085 D21 -0.94078 0.00000 0.00000 -0.00236 -0.00236 -0.94314 D22 -1.10458 -0.00001 0.00000 -0.00245 -0.00244 -1.10702 D23 1.12390 -0.00001 0.00000 -0.00241 -0.00241 1.12149 D24 -3.05185 -0.00002 0.00000 -0.00213 -0.00213 -3.05398 D25 2.97189 0.00000 0.00000 0.00091 0.00091 2.97280 D26 -0.00097 0.00000 0.00000 0.00114 0.00114 0.00017 D27 -0.00065 0.00000 0.00000 0.00074 0.00074 0.00009 D28 -2.97351 0.00000 0.00000 0.00098 0.00098 -2.97253 D29 2.95365 0.00000 0.00000 0.00005 0.00005 2.95370 D30 -0.58881 0.00000 0.00000 0.00119 0.00119 -0.58762 D31 1.14999 0.00000 0.00000 -0.00016 -0.00016 1.14984 D32 -0.01850 0.00000 0.00000 0.00028 0.00028 -0.01822 D33 2.72223 0.00000 0.00000 0.00142 0.00142 2.72364 D34 -1.82216 0.00000 0.00000 0.00007 0.00007 -1.82209 D35 2.72731 0.00000 0.00000 -0.00606 -0.00606 2.72125 D36 -1.53938 -0.00001 0.00000 -0.00638 -0.00638 -1.54576 D37 0.56727 -0.00001 0.00000 -0.00586 -0.00586 0.56141 D38 -0.80075 0.00001 0.00000 -0.00495 -0.00495 -0.80571 D39 1.21574 -0.00001 0.00000 -0.00527 -0.00527 1.21047 D40 -2.96080 0.00000 0.00000 -0.00475 -0.00475 -2.96555 D41 0.96996 0.00000 0.00000 -0.00538 -0.00538 0.96458 D42 2.98645 -0.00002 0.00000 -0.00569 -0.00569 2.98076 D43 -1.19008 -0.00001 0.00000 -0.00518 -0.00518 -1.19526 D44 3.05304 0.00000 0.00000 -0.00270 -0.00270 3.05034 D45 -1.00149 -0.00001 0.00000 -0.00282 -0.00282 -1.00432 D46 0.94519 0.00000 0.00000 -0.00256 -0.00256 0.94263 D47 0.92956 0.00000 0.00000 -0.00247 -0.00248 0.92709 D48 -3.12497 0.00000 0.00000 -0.00260 -0.00260 -3.12757 D49 -1.17828 0.00001 0.00000 -0.00234 -0.00234 -1.18062 D50 -1.12006 0.00002 0.00000 -0.00187 -0.00187 -1.12193 D51 1.10859 0.00001 0.00000 -0.00200 -0.00200 1.10659 D52 3.05528 0.00003 0.00000 -0.00173 -0.00174 3.05354 D53 -0.00661 0.00001 0.00000 0.00770 0.00770 0.00109 D54 2.15411 0.00001 0.00000 0.00840 0.00840 2.16251 D55 -2.09832 0.00002 0.00000 0.00852 0.00852 -2.08981 D56 -2.16815 0.00001 0.00000 0.00814 0.00814 -2.16001 D57 -0.00744 0.00001 0.00000 0.00885 0.00885 0.00141 D58 2.02332 0.00002 0.00000 0.00896 0.00896 2.03228 D59 2.08388 0.00001 0.00000 0.00845 0.00845 2.09234 D60 -2.03859 0.00001 0.00000 0.00916 0.00916 -2.02943 D61 -0.00783 0.00001 0.00000 0.00927 0.00927 0.00144 D62 -0.00293 0.00000 0.00000 0.00322 0.00322 0.00029 D63 -1.77452 -0.00001 0.00000 0.00247 0.00247 -1.77205 D64 1.86094 -0.00001 0.00000 0.00186 0.00186 1.86280 D65 1.77006 0.00001 0.00000 0.00246 0.00246 1.77252 D66 -0.00152 0.00000 0.00000 0.00171 0.00171 0.00019 D67 -2.64925 0.00000 0.00000 0.00110 0.00110 -2.64816 D68 -1.86448 0.00000 0.00000 0.00213 0.00213 -1.86234 D69 2.64712 0.00000 0.00000 0.00138 0.00138 2.64851 D70 -0.00061 0.00000 0.00000 0.00077 0.00077 0.00016 D71 1.20280 0.00000 0.00000 -0.00030 -0.00030 1.20251 D72 -1.94891 0.00000 0.00000 -0.00027 -0.00027 -1.94917 D73 -0.44336 0.00000 0.00000 -0.00086 -0.00086 -0.44422 D74 2.68811 0.00000 0.00000 -0.00083 -0.00083 2.68728 D75 -3.12532 0.00000 0.00000 -0.00065 -0.00065 -3.12597 D76 0.00615 0.00000 0.00000 -0.00062 -0.00062 0.00553 D77 -1.20224 0.00000 0.00000 -0.00038 -0.00038 -1.20262 D78 1.94963 0.00000 0.00000 -0.00056 -0.00056 1.94907 D79 3.12619 0.00000 0.00000 -0.00050 -0.00050 3.12568 D80 -0.00512 0.00000 0.00000 -0.00069 -0.00069 -0.00581 D81 0.44484 0.00000 0.00000 -0.00090 -0.00090 0.44393 D82 -2.68647 0.00000 0.00000 -0.00109 -0.00109 -2.68756 D83 -0.00936 0.00000 0.00000 0.00019 0.00019 -0.00917 D84 3.12423 0.00000 0.00000 0.00021 0.00021 3.12443 D85 0.00898 0.00000 0.00000 0.00030 0.00030 0.00928 D86 -3.12448 0.00000 0.00000 0.00015 0.00015 -3.12433 Item Value Threshold Converged? Maximum Force 0.000095 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.015443 0.001800 NO RMS Displacement 0.003155 0.001200 NO Predicted change in Energy=-8.898709D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.204953 1.400056 -0.260166 2 1 0 1.072428 2.491080 -0.174402 3 6 0 0.800865 0.739061 -1.417940 4 1 0 0.364120 1.296410 -2.260560 5 6 0 0.770615 -0.657779 -1.404653 6 1 0 0.309901 -1.211689 -2.236711 7 6 0 1.145980 -1.313515 -0.234321 8 1 0 0.966590 -2.395967 -0.127795 9 6 0 2.206997 -0.732363 0.636158 10 1 0 2.086920 -1.102222 1.689088 11 1 0 3.196875 -1.126046 0.271071 12 6 0 2.240682 0.790210 0.621067 13 1 0 2.139021 1.185755 1.666557 14 1 0 3.246296 1.132507 0.247252 15 6 0 -0.495175 -0.613172 0.987255 16 1 0 -0.136126 -1.258362 1.793037 17 6 0 -0.464302 0.794914 0.974026 18 1 0 -0.076832 1.438731 1.767651 19 6 0 -1.646081 -1.031359 0.139706 20 6 0 -1.596257 1.247178 0.118490 21 8 0 -2.133525 -2.103935 -0.179309 22 8 0 -2.036544 2.333920 -0.220528 23 8 0 -2.280677 0.117663 -0.372340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102385 0.000000 3 C 1.393070 2.165573 0.000000 4 H 2.172400 2.506191 1.100633 0.000000 5 C 2.394407 3.394101 1.397231 2.171790 0.000000 6 H 3.395447 4.306399 2.171833 2.508799 1.100634 7 C 2.714334 3.805778 2.394395 3.395388 1.393042 8 H 3.805802 4.888416 3.394163 4.306427 2.165658 9 C 2.520853 3.512099 2.891647 3.987869 2.496731 10 H 3.292241 4.172962 3.833783 4.931653 3.391375 11 H 3.260546 4.218450 3.474515 4.505769 2.985643 12 C 1.490375 2.211458 2.496646 3.475845 2.891593 13 H 2.151899 2.496121 3.391802 4.311005 3.834512 14 H 2.120410 2.597925 2.984594 3.823993 3.473169 15 C 2.915404 3.666498 3.048478 3.864350 2.706555 16 H 3.616810 4.403377 3.895898 4.817547 3.377588 17 C 2.162368 2.560743 2.706523 3.376438 3.048516 18 H 2.399272 2.489941 3.377555 4.054772 3.895771 19 C 3.768298 4.460553 3.398263 3.901371 2.892236 20 C 2.830817 2.958877 2.892229 3.083080 3.398663 21 O 4.840447 5.602885 4.269365 4.704486 3.467978 22 O 3.373570 3.113284 3.468178 3.316828 4.269960 23 O 3.715741 4.112858 3.312901 3.456844 3.313210 6 7 8 9 10 6 H 0.000000 7 C 2.172318 0.000000 8 H 2.506249 1.102376 0.000000 9 C 3.475932 1.490378 2.211292 0.000000 10 H 4.310648 2.151631 2.495994 1.122442 0.000000 11 H 3.825039 2.120550 2.597300 1.126114 1.800928 12 C 3.987783 2.521055 3.512240 1.523021 2.178442 13 H 4.932436 3.293299 4.174090 2.178422 2.288681 14 H 4.504192 3.259794 4.217565 2.170053 2.901216 15 C 3.376438 2.162434 2.560948 2.727491 2.720102 16 H 4.054626 2.399379 2.489924 2.665571 2.230946 17 C 3.864541 2.915233 3.666495 3.095573 3.258708 18 H 4.817593 3.616354 4.402994 3.348104 3.338328 19 C 3.083139 2.831098 2.959690 3.896418 4.042389 20 C 3.902107 3.768486 4.461093 4.318716 4.642440 21 O 3.316525 3.373862 3.114266 4.624536 4.722976 22 O 4.705544 4.840706 5.603503 5.305059 5.697075 23 O 3.457477 3.716087 4.113743 4.677482 4.981316 11 12 13 14 15 11 H 0.000000 12 C 2.169986 0.000000 13 H 2.900149 1.122426 0.000000 14 H 2.259219 1.126128 1.800922 0.000000 15 C 3.795680 3.096528 3.261376 4.194473 0.000000 16 H 3.666440 3.349533 3.341556 4.421140 1.092918 17 C 4.193859 2.727919 2.722067 3.796144 1.408487 18 H 4.419840 2.665727 2.232537 3.667228 2.234800 19 C 4.845662 4.319346 4.644767 5.350629 1.489230 20 C 5.350662 3.896601 4.043832 4.845621 2.329815 21 O 5.438040 5.305692 5.699468 6.292772 2.503485 22 O 6.292989 4.624499 4.723845 5.437887 3.538349 23 O 5.653704 4.677805 4.983137 5.653426 2.360220 16 17 18 19 20 16 H 0.000000 17 C 2.234820 0.000000 18 H 2.697864 1.092920 0.000000 19 C 2.250555 2.329799 3.348744 0.000000 20 C 3.348704 1.489230 2.250572 2.279180 0.000000 21 O 2.931680 3.538334 4.535539 1.220570 3.406949 22 O 4.535473 2.503486 2.931670 3.406953 1.220571 23 O 3.343860 2.360210 3.343907 1.408955 1.408954 21 22 23 21 O 0.000000 22 O 4.439105 0.000000 23 O 2.234818 2.234825 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 1.303401 -1.357033 0.297154 2 1 0 1.153075 -2.444065 0.192206 3 6 0 0.846025 -0.698250 1.436213 4 1 0 0.348786 -1.253813 2.245840 5 6 0 0.846196 0.698981 1.435993 6 1 0 0.349188 1.254986 2.245460 7 6 0 1.303527 1.357302 0.296683 8 1 0 1.153674 2.444350 0.191318 9 6 0 2.401347 0.761358 -0.516257 10 1 0 2.351248 1.143566 -1.570431 11 1 0 3.376159 1.129976 -0.089651 12 6 0 2.401835 -0.761662 -0.515370 13 1 0 2.353470 -1.145113 -1.569156 14 1 0 3.376255 -1.129241 -0.086935 15 6 0 -0.277423 0.704287 -1.026301 16 1 0 0.141965 1.349013 -1.802775 17 6 0 -0.277207 -0.704199 -1.026221 18 1 0 0.142536 -1.348851 -1.802568 19 6 0 -1.467059 1.139483 -0.243244 20 6 0 -1.466830 -1.139698 -0.243315 21 8 0 -1.949595 2.219384 0.058025 22 8 0 -1.949205 -2.219721 0.057780 23 8 0 -2.154854 -0.000192 0.218529 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578025 0.8581353 0.6509908 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 468.6265968481 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 0.000454 -0.000024 -0.000147 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) = -0.515047219617E-01 A.U. after 12 cycles NFock= 11 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 -0.000080464 0.000097364 -0.000081551 2 1 0.000005102 -0.000002056 0.000011431 3 6 -0.000005879 -0.000001098 0.000003954 4 1 0.000004132 0.000005065 0.000005869 5 6 -0.000012617 -0.000010676 -0.000004245 6 1 0.000004721 0.000002254 -0.000000489 7 6 -0.000059980 -0.000069760 -0.000056311 8 1 -0.000011531 -0.000001286 -0.000001804 9 6 0.000095619 0.000056505 0.000079094 10 1 0.000016280 0.000002707 0.000007323 11 1 0.000001813 0.000001646 -0.000004364 12 6 0.000062957 -0.000079904 0.000047483 13 1 -0.000011843 0.000005265 -0.000004061 14 1 0.000003814 -0.000007848 0.000004752 15 6 -0.000009869 0.000015808 -0.000019551 16 1 -0.000001428 -0.000007087 0.000001771 17 6 -0.000006555 -0.000007391 0.000000369 18 1 -0.000000005 0.000005110 0.000004005 19 6 -0.000003994 -0.000027365 -0.000001471 20 6 0.000001980 0.000022766 -0.000006338 21 8 -0.000001479 -0.000000982 0.000002566 22 8 0.000000439 -0.000000254 0.000001922 23 8 0.000008788 0.000001215 0.000009646 ------------------------------------------------------------------- Cartesian Forces: Max 0.000097364 RMS 0.000031681 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000127931 RMS 0.000014790 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 --- -0.08401 0.00125 0.00408 0.00811 0.00852 Eigenvalues --- 0.00984 0.01093 0.01588 0.01653 0.02117 Eigenvalues --- 0.02554 0.03029 0.03103 0.03243 0.03474 Eigenvalues --- 0.03516 0.03622 0.03789 0.03935 0.04002 Eigenvalues --- 0.04058 0.04294 0.04516 0.04945 0.05915 Eigenvalues --- 0.06233 0.06716 0.06873 0.07186 0.07543 Eigenvalues --- 0.08847 0.09487 0.09728 0.10052 0.10887 Eigenvalues --- 0.13595 0.15264 0.16981 0.17625 0.24277 Eigenvalues --- 0.29920 0.30017 0.30617 0.31799 0.32295 Eigenvalues --- 0.32368 0.32749 0.33638 0.33909 0.35470 Eigenvalues --- 0.35792 0.36308 0.37107 0.38224 0.38952 Eigenvalues --- 0.41384 0.42416 0.49148 0.60839 0.62394 Eigenvalues --- 0.76057 1.18746 1.19603 Eigenvectors required to have negative eigenvalues: R11 R4 R6 D33 D69 1 0.57309 0.55870 0.16693 0.12498 0.12300 D3 D63 D30 D82 D4 1 -0.12202 0.12195 0.12150 -0.11836 -0.11422 RFO step: Lambda0=4.391793110D-10 Lambda=-1.73693917D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00040640 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08321 0.00000 0.00000 -0.00004 -0.00004 2.08316 R2 2.63252 0.00000 0.00000 -0.00004 -0.00004 2.63248 R3 2.81640 0.00011 0.00000 0.00036 0.00036 2.81676 R4 4.08628 0.00000 0.00000 0.00004 0.00004 4.08632 R5 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R6 2.64038 0.00003 0.00000 0.00003 0.00003 2.64041 R7 2.07990 0.00000 0.00000 0.00000 0.00000 2.07989 R8 2.63247 0.00002 0.00000 0.00004 0.00004 2.63250 R9 2.08319 0.00000 0.00000 -0.00002 -0.00002 2.08316 R10 2.81641 0.00013 0.00000 0.00034 0.00034 2.81675 R11 4.08641 0.00001 0.00000 -0.00013 -0.00013 4.08628 R12 2.12111 0.00000 0.00000 -0.00002 -0.00002 2.12109 R13 2.12805 0.00000 0.00000 0.00000 0.00000 2.12805 R14 2.87809 -0.00002 0.00000 -0.00012 -0.00012 2.87797 R15 2.12108 0.00000 0.00000 0.00001 0.00001 2.12108 R16 2.12807 0.00000 0.00000 -0.00002 -0.00002 2.12805 R17 2.06532 0.00001 0.00000 0.00002 0.00002 2.06534 R18 2.66165 0.00002 0.00000 0.00001 0.00001 2.66166 R19 2.81424 0.00000 0.00000 0.00000 0.00000 2.81423 R20 2.06532 0.00001 0.00000 0.00002 0.00002 2.06534 R21 2.81424 0.00000 0.00000 0.00000 0.00000 2.81423 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 2.30655 0.00000 0.00000 -0.00001 -0.00001 2.30654 R25 2.66254 0.00001 0.00000 0.00002 0.00002 2.66255 A1 2.09368 0.00001 0.00000 0.00026 0.00026 2.09394 A2 2.02920 0.00000 0.00000 -0.00013 -0.00013 2.02907 A3 1.71102 0.00000 0.00000 0.00009 0.00009 1.71110 A4 2.09306 -0.00001 0.00000 -0.00006 -0.00006 2.09299 A5 1.68872 -0.00001 0.00000 -0.00010 -0.00010 1.68862 A6 1.65537 0.00000 0.00000 -0.00015 -0.00015 1.65522 A7 2.10726 -0.00001 0.00000 -0.00010 -0.00010 2.10716 A8 2.06318 0.00001 0.00000 0.00007 0.00007 2.06325 A9 2.10011 0.00001 0.00000 0.00004 0.00004 2.10014 A10 2.10018 -0.00001 0.00000 -0.00008 -0.00008 2.10010 A11 2.06320 0.00001 0.00000 0.00009 0.00009 2.06329 A12 2.10716 0.00000 0.00000 -0.00001 -0.00001 2.10715 A13 2.09388 0.00000 0.00000 0.00002 0.00002 2.09390 A14 2.09320 0.00000 0.00000 -0.00020 -0.00020 2.09301 A15 1.68871 -0.00002 0.00000 -0.00008 -0.00008 1.68864 A16 2.02896 0.00000 0.00000 0.00013 0.00013 2.02909 A17 1.71118 0.00000 0.00000 -0.00004 -0.00004 1.71114 A18 1.65496 0.00001 0.00000 0.00023 0.00023 1.65519 A19 1.92117 0.00001 0.00000 0.00014 0.00014 1.92131 A20 1.87561 0.00001 0.00000 -0.00014 -0.00014 1.87546 A21 1.98207 -0.00002 0.00000 -0.00009 -0.00009 1.98198 A22 1.85768 -0.00001 0.00000 0.00002 0.00002 1.85770 A23 1.91886 0.00000 0.00000 0.00003 0.00003 1.91889 A24 1.90375 0.00001 0.00000 0.00005 0.00005 1.90380 A25 1.98183 0.00002 0.00000 0.00018 0.00018 1.98201 A26 1.92156 -0.00001 0.00000 -0.00027 -0.00027 1.92128 A27 1.87541 0.00000 0.00000 0.00004 0.00004 1.87545 A28 1.91885 0.00000 0.00000 0.00006 0.00006 1.91891 A29 1.90383 -0.00001 0.00000 -0.00005 -0.00005 1.90378 A30 1.85767 0.00000 0.00000 0.00004 0.00004 1.85771 A31 1.54677 0.00000 0.00000 -0.00007 -0.00007 1.54670 A32 1.87741 0.00001 0.00000 0.00016 0.00016 1.87757 A33 1.74577 0.00000 0.00000 -0.00005 -0.00005 1.74571 A34 2.20172 0.00000 0.00000 0.00000 0.00000 2.20172 A35 2.10333 0.00000 0.00000 -0.00006 -0.00006 2.10327 A36 1.86745 0.00000 0.00000 0.00004 0.00004 1.86749 A37 1.87764 0.00001 0.00000 -0.00006 -0.00006 1.87759 A38 1.54672 0.00000 0.00000 -0.00005 -0.00005 1.54667 A39 1.74557 -0.00001 0.00000 0.00017 0.00017 1.74573 A40 2.20168 0.00000 0.00000 0.00004 0.00004 2.20172 A41 1.86747 0.00000 0.00000 0.00000 0.00000 1.86747 A42 2.10335 0.00000 0.00000 -0.00006 -0.00006 2.10329 A43 2.35201 0.00001 0.00000 0.00003 0.00003 2.35204 A44 1.90277 -0.00001 0.00000 -0.00006 -0.00006 1.90271 A45 2.02837 0.00001 0.00000 0.00002 0.00002 2.02839 A46 2.35201 0.00000 0.00000 0.00003 0.00003 2.35203 A47 1.90276 -0.00001 0.00000 -0.00004 -0.00004 1.90272 A48 2.02838 0.00001 0.00000 0.00001 0.00001 2.02839 A49 1.88428 0.00002 0.00000 0.00006 0.00006 1.88434 D1 0.01844 0.00000 0.00000 0.00002 0.00002 0.01846 D2 -2.95354 0.00000 0.00000 -0.00005 -0.00005 -2.95359 D3 -2.72321 0.00000 0.00000 -0.00012 -0.00012 -2.72333 D4 0.58800 0.00000 0.00000 -0.00020 -0.00020 0.58780 D5 1.82207 0.00000 0.00000 0.00013 0.00013 1.82220 D6 -1.14992 0.00000 0.00000 0.00006 0.00006 -1.14986 D7 2.96418 0.00000 0.00000 0.00056 0.00056 2.96473 D8 0.80423 0.00000 0.00000 0.00056 0.00056 0.80479 D9 -1.21203 0.00000 0.00000 0.00063 0.00063 -1.21140 D10 -0.56308 0.00000 0.00000 0.00078 0.00078 -0.56230 D11 -2.72303 0.00000 0.00000 0.00079 0.00079 -2.72224 D12 1.54389 0.00000 0.00000 0.00086 0.00086 1.54475 D13 1.19381 -0.00001 0.00000 0.00056 0.00056 1.19437 D14 -0.96614 -0.00001 0.00000 0.00056 0.00056 -0.96557 D15 -2.98240 -0.00001 0.00000 0.00064 0.00064 -2.98176 D16 3.12684 0.00000 0.00000 0.00046 0.00046 3.12730 D17 -0.92783 0.00000 0.00000 0.00047 0.00047 -0.92736 D18 1.17989 0.00000 0.00000 0.00040 0.00040 1.18029 D19 1.00382 -0.00001 0.00000 0.00019 0.00019 1.00402 D20 -3.05085 -0.00001 0.00000 0.00020 0.00020 -3.05065 D21 -0.94314 -0.00001 0.00000 0.00014 0.00014 -0.94299 D22 -1.10702 0.00000 0.00000 0.00030 0.00030 -1.10671 D23 1.12149 0.00000 0.00000 0.00031 0.00031 1.12181 D24 -3.05398 0.00000 0.00000 0.00025 0.00025 -3.05373 D25 2.97280 0.00000 0.00000 -0.00011 -0.00011 2.97269 D26 0.00017 0.00000 0.00000 -0.00013 -0.00013 0.00004 D27 0.00009 0.00000 0.00000 -0.00017 -0.00017 -0.00008 D28 -2.97253 0.00000 0.00000 -0.00019 -0.00019 -2.97272 D29 2.95370 -0.00001 0.00000 -0.00010 -0.00010 2.95360 D30 -0.58762 0.00000 0.00000 -0.00019 -0.00019 -0.58781 D31 1.14984 0.00000 0.00000 -0.00001 -0.00001 1.14982 D32 -0.01822 -0.00001 0.00000 -0.00011 -0.00011 -0.01833 D33 2.72364 0.00000 0.00000 -0.00021 -0.00021 2.72344 D34 -1.82209 0.00000 0.00000 -0.00003 -0.00003 -1.82211 D35 2.72125 -0.00001 0.00000 0.00083 0.00083 2.72208 D36 -1.54576 0.00000 0.00000 0.00085 0.00085 -1.54491 D37 0.56141 0.00000 0.00000 0.00075 0.00075 0.56216 D38 -0.80571 0.00000 0.00000 0.00071 0.00071 -0.80499 D39 1.21047 0.00000 0.00000 0.00073 0.00073 1.21120 D40 -2.96555 0.00000 0.00000 0.00064 0.00064 -2.96491 D41 0.96458 0.00001 0.00000 0.00082 0.00082 0.96540 D42 2.98076 0.00001 0.00000 0.00083 0.00083 2.98159 D43 -1.19526 0.00001 0.00000 0.00074 0.00074 -1.19452 D44 3.05034 0.00000 0.00000 0.00032 0.00032 3.05066 D45 -1.00432 0.00000 0.00000 0.00032 0.00032 -1.00399 D46 0.94263 0.00001 0.00000 0.00039 0.00039 0.94302 D47 0.92709 0.00000 0.00000 0.00032 0.00032 0.92741 D48 -3.12757 0.00000 0.00000 0.00033 0.00033 -3.12725 D49 -1.18062 0.00001 0.00000 0.00040 0.00040 -1.18023 D50 -1.12193 0.00000 0.00000 0.00015 0.00015 -1.12178 D51 1.10659 0.00000 0.00000 0.00015 0.00015 1.10675 D52 3.05354 0.00000 0.00000 0.00022 0.00022 3.05377 D53 0.00109 0.00000 0.00000 -0.00099 -0.00099 0.00009 D54 2.16251 0.00000 0.00000 -0.00118 -0.00118 2.16133 D55 -2.08981 -0.00001 0.00000 -0.00112 -0.00112 -2.09093 D56 -2.16001 0.00000 0.00000 -0.00113 -0.00113 -2.16114 D57 0.00141 -0.00001 0.00000 -0.00131 -0.00131 0.00010 D58 2.03228 -0.00001 0.00000 -0.00126 -0.00126 2.03102 D59 2.09234 0.00000 0.00000 -0.00120 -0.00120 2.09114 D60 -2.02943 0.00000 0.00000 -0.00138 -0.00138 -2.03081 D61 0.00144 -0.00001 0.00000 -0.00133 -0.00133 0.00011 D62 0.00029 0.00001 0.00000 -0.00028 -0.00028 0.00000 D63 -1.77205 0.00000 0.00000 -0.00019 -0.00019 -1.77224 D64 1.86280 0.00000 0.00000 -0.00012 -0.00012 1.86268 D65 1.77252 0.00001 0.00000 -0.00025 -0.00025 1.77227 D66 0.00019 0.00000 0.00000 -0.00016 -0.00016 0.00003 D67 -2.64816 0.00000 0.00000 -0.00008 -0.00008 -2.64824 D68 -1.86234 0.00000 0.00000 -0.00031 -0.00031 -1.86265 D69 2.64851 0.00000 0.00000 -0.00022 -0.00022 2.64829 D70 0.00016 0.00000 0.00000 -0.00014 -0.00014 0.00002 D71 1.20251 0.00000 0.00000 -0.00005 -0.00005 1.20246 D72 -1.94917 -0.00001 0.00000 -0.00007 -0.00007 -1.94924 D73 -0.44422 0.00000 0.00000 0.00007 0.00007 -0.44415 D74 2.68728 0.00000 0.00000 0.00006 0.00006 2.68734 D75 -3.12597 0.00000 0.00000 0.00011 0.00011 -3.12586 D76 0.00553 0.00000 0.00000 0.00010 0.00010 0.00563 D77 -1.20262 0.00000 0.00000 0.00006 0.00006 -1.20256 D78 1.94907 0.00001 0.00000 0.00014 0.00014 1.94922 D79 3.12568 0.00000 0.00000 0.00005 0.00005 3.12574 D80 -0.00581 0.00000 0.00000 0.00014 0.00014 -0.00567 D81 0.44393 0.00000 0.00000 0.00009 0.00009 0.44403 D82 -2.68756 0.00000 0.00000 0.00018 0.00018 -2.68738 D83 -0.00917 0.00000 0.00000 -0.00001 -0.00001 -0.00919 D84 3.12443 0.00000 0.00000 -0.00002 -0.00002 3.12441 D85 0.00928 0.00000 0.00000 -0.00007 -0.00007 0.00920 D86 -3.12433 0.00000 0.00000 -0.00001 -0.00001 -3.12433 Item Value Threshold Converged? Maximum Force 0.000128 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.002149 0.001800 NO RMS Displacement 0.000406 0.001200 YES Predicted change in Energy=-8.662768D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.205048 1.400159 -0.260201 2 1 0 1.072819 2.491188 -0.174326 3 6 0 0.800963 0.739100 -1.417917 4 1 0 0.364425 1.296513 -2.260601 5 6 0 0.770503 -0.657748 -1.404574 6 1 0 0.309657 -1.211549 -2.236629 7 6 0 1.145821 -1.313610 -0.234274 8 1 0 0.966171 -2.396005 -0.127728 9 6 0 2.207321 -0.732518 0.635964 10 1 0 2.088057 -1.102788 1.688830 11 1 0 3.197013 -1.125870 0.270012 12 6 0 2.240592 0.790004 0.621359 13 1 0 2.138160 1.185265 1.666884 14 1 0 3.246334 1.132637 0.248232 15 6 0 -0.495135 -0.612943 0.987265 16 1 0 -0.135962 -1.257978 1.793132 17 6 0 -0.464407 0.795149 0.973819 18 1 0 -0.077080 1.439167 1.767363 19 6 0 -1.646093 -1.031427 0.139937 20 6 0 -1.596397 1.247166 0.118201 21 8 0 -2.133525 -2.104097 -0.178772 22 8 0 -2.036786 2.333792 -0.221044 23 8 0 -2.280777 0.117471 -0.372297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102363 0.000000 3 C 1.393051 2.165695 0.000000 4 H 2.172324 2.506315 1.100632 0.000000 5 C 2.394452 3.394217 1.397245 2.171824 0.000000 6 H 3.395440 4.306481 2.171798 2.508775 1.100632 7 C 2.714539 3.805970 2.394485 3.395485 1.393061 8 H 3.805978 4.888578 3.394226 4.306499 2.165677 9 C 2.521106 3.512257 2.891701 3.987897 2.496764 10 H 3.292897 4.173574 3.834194 4.932095 3.391630 11 H 3.260348 4.218145 3.473942 4.505052 2.985185 12 C 1.490566 2.211523 2.496752 3.475953 2.891635 13 H 2.151867 2.496085 3.391631 4.310876 3.834194 14 H 2.120594 2.597765 2.985090 3.824460 3.473757 15 C 2.915368 3.666525 3.048408 3.864389 2.706426 16 H 3.616652 4.403213 3.895765 4.817527 3.377466 17 C 2.162388 2.560829 2.706419 3.376360 3.048388 18 H 2.399247 2.489813 3.377434 4.054599 3.895720 19 C 3.768518 4.460948 3.398494 3.901804 2.892246 20 C 2.831022 2.959371 2.892252 3.083173 3.398493 21 O 4.840714 5.603330 4.269716 4.705095 3.468125 22 O 3.373825 3.113936 3.468194 3.316860 4.269770 23 O 3.716024 4.113433 3.313136 3.457301 3.313136 6 7 8 9 10 6 H 0.000000 7 C 2.172328 0.000000 8 H 2.506274 1.102363 0.000000 9 C 3.475973 1.490559 2.211530 0.000000 10 H 4.310889 2.151880 2.496181 1.122431 0.000000 11 H 3.824581 2.120599 2.597709 1.126115 1.800933 12 C 3.987834 2.521076 3.512254 1.522956 2.178400 13 H 4.932095 3.292950 4.173689 2.178411 2.288707 14 H 4.504866 3.260228 4.218032 2.169951 2.900699 15 C 3.376316 2.162366 2.560846 2.727816 2.721217 16 H 4.054590 2.399258 2.489880 2.665731 2.231865 17 C 3.864323 2.915337 3.666528 3.096134 3.260135 18 H 4.817449 3.616604 4.403213 3.348847 3.339989 19 C 3.083094 2.830980 2.959331 3.896690 4.043271 20 C 3.901736 3.768497 4.460934 4.319201 4.643744 21 O 3.316708 3.373731 3.113829 4.624713 4.723591 22 O 4.705085 4.840734 5.603342 5.305579 5.698424 23 O 3.457221 3.715995 4.113398 4.677830 4.982368 11 12 13 14 15 11 H 0.000000 12 C 2.169968 0.000000 13 H 2.900650 1.122429 0.000000 14 H 2.259150 1.126117 1.800943 0.000000 15 C 3.795985 3.096183 3.260319 4.194259 0.000000 16 H 3.666888 3.348924 3.340211 4.420597 1.092930 17 C 4.194241 2.727870 2.721376 3.796047 1.408492 18 H 4.420539 2.665772 2.232006 3.666988 2.234833 19 C 4.845773 4.319224 4.643906 5.350770 1.489227 20 C 5.350806 3.896748 4.043410 4.845830 2.329819 21 O 5.438103 5.305556 5.698565 6.292985 2.503498 22 O 6.293096 4.624812 4.723723 5.438231 3.538354 23 O 5.653728 4.677866 4.982514 5.653722 2.360176 16 17 18 19 20 16 H 0.000000 17 C 2.234834 0.000000 18 H 2.697911 1.092929 0.000000 19 C 2.250528 2.329833 3.348754 0.000000 20 C 3.348733 1.489228 2.250538 2.279239 0.000000 21 O 2.931652 3.538368 4.535541 1.220568 3.407002 22 O 4.535510 2.503496 2.931648 3.407000 1.220568 23 O 3.343826 2.360185 3.343846 1.408962 1.408963 21 22 23 21 O 0.000000 22 O 4.439145 0.000000 23 O 2.234837 2.234836 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 1.303461 -1.357281 0.296947 2 1 0 1.153391 -2.444297 0.191694 3 6 0 0.846109 -0.698635 1.436072 4 1 0 0.349041 -1.254402 2.245662 5 6 0 0.846131 0.698610 1.436054 6 1 0 0.349005 1.254372 2.245612 7 6 0 1.303454 1.357258 0.296907 8 1 0 1.153388 2.444281 0.191714 9 6 0 2.401726 0.761473 -0.515869 10 1 0 2.352469 1.144280 -1.569853 11 1 0 3.376307 1.129633 -0.088333 12 6 0 2.401768 -0.761483 -0.515785 13 1 0 2.352636 -1.144427 -1.569724 14 1 0 3.376330 -1.129517 -0.088095 15 6 0 -0.277321 0.704237 -1.026173 16 1 0 0.142228 1.348939 -1.802598 17 6 0 -0.277321 -0.704255 -1.026159 18 1 0 0.142251 -1.348973 -1.802555 19 6 0 -1.466979 1.139630 -0.243264 20 6 0 -1.467004 -1.139609 -0.243265 21 8 0 -1.949440 2.219590 0.057906 22 8 0 -1.949539 -2.219555 0.057839 23 8 0 -2.154922 0.000019 0.218465 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577951 0.8580890 0.6509476 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 468.6211834056 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 -0.000052 0.000004 0.000031 Ang= -0.01 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) = -0.515047996358E-01 A.U. after 10 cycles NFock= 9 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 0.000017741 -0.000013810 0.000015933 2 1 -0.000000163 -0.000000068 0.000000032 3 6 0.000002792 -0.000006790 0.000001524 4 1 -0.000000911 -0.000001833 0.000000498 5 6 -0.000006611 0.000002806 0.000005689 6 1 0.000002887 -0.000001515 -0.000001171 7 6 0.000014240 0.000016151 0.000001338 8 1 -0.000000570 0.000000024 0.000003513 9 6 -0.000016374 -0.000010225 -0.000010269 10 1 -0.000000775 -0.000001216 -0.000001426 11 1 -0.000000293 0.000001606 -0.000001065 12 6 -0.000015514 0.000015165 -0.000012833 13 1 -0.000000122 -0.000000721 0.000000026 14 1 -0.000000770 0.000000384 0.000000062 15 6 0.000006060 -0.000003971 -0.000000352 16 1 -0.000000618 0.000001936 0.000001411 17 6 0.000002728 -0.000000341 -0.000002853 18 1 -0.000001305 -0.000001293 0.000002112 19 6 0.000001190 0.000004699 -0.000003150 20 6 -0.000001518 -0.000001647 0.000001296 21 8 -0.000001164 0.000000232 0.000001712 22 8 0.000000530 -0.000000018 -0.000000781 23 8 -0.000001459 0.000000446 -0.000001246 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017741 RMS 0.000006195 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000025268 RMS 0.000002954 Search for a saddle point. Step number 38 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 11 12 13 14 15 19 20 21 22 23 24 25 26 28 29 30 31 32 34 35 36 37 38 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08396 0.00019 0.00414 0.00806 0.00892 Eigenvalues --- 0.00975 0.01080 0.01562 0.01640 0.02109 Eigenvalues --- 0.02552 0.03029 0.03105 0.03185 0.03463 Eigenvalues --- 0.03514 0.03620 0.03786 0.03931 0.03996 Eigenvalues --- 0.04046 0.04297 0.04499 0.04926 0.05911 Eigenvalues --- 0.06223 0.06720 0.06883 0.07188 0.07564 Eigenvalues --- 0.08863 0.09488 0.09731 0.10083 0.10929 Eigenvalues --- 0.13595 0.15261 0.16983 0.17631 0.24259 Eigenvalues --- 0.29969 0.30029 0.30647 0.31802 0.32295 Eigenvalues --- 0.32368 0.32783 0.33638 0.33919 0.35574 Eigenvalues --- 0.35800 0.36309 0.37102 0.38284 0.38959 Eigenvalues --- 0.41383 0.42453 0.49300 0.60846 0.62406 Eigenvalues --- 0.76042 1.18746 1.19604 Eigenvectors required to have negative eigenvalues: R11 R4 R6 D33 D63 1 0.57254 0.55885 0.16607 0.12603 0.12532 D69 D3 D82 D30 D4 1 0.12514 -0.12173 -0.12156 0.12089 -0.11306 RFO step: Lambda0=1.633010671D-10 Lambda=-2.63404368D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00087950 RMS(Int)= 0.00000046 Iteration 2 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08316 0.00000 0.00000 0.00002 0.00002 2.08318 R2 2.63248 0.00000 0.00000 0.00001 0.00001 2.63250 R3 2.81676 -0.00003 0.00000 -0.00026 -0.00026 2.81650 R4 4.08632 0.00000 0.00000 0.00014 0.00014 4.08646 R5 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R6 2.64041 -0.00001 0.00000 -0.00002 -0.00002 2.64039 R7 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R8 2.63250 -0.00001 0.00000 -0.00005 -0.00005 2.63245 R9 2.08316 0.00000 0.00000 0.00001 0.00001 2.08318 R10 2.81675 -0.00002 0.00000 -0.00022 -0.00022 2.81653 R11 4.08628 0.00000 0.00000 0.00004 0.00004 4.08632 R12 2.12109 0.00000 0.00000 -0.00003 -0.00003 2.12106 R13 2.12805 0.00000 0.00000 0.00003 0.00003 2.12808 R14 2.87797 0.00000 0.00000 0.00007 0.00007 2.87804 R15 2.12108 0.00000 0.00000 0.00002 0.00002 2.12111 R16 2.12805 0.00000 0.00000 -0.00001 -0.00001 2.12805 R17 2.06534 0.00000 0.00000 -0.00001 -0.00001 2.06533 R18 2.66166 0.00000 0.00000 -0.00002 -0.00002 2.66164 R19 2.81423 0.00000 0.00000 0.00001 0.00001 2.81424 R20 2.06534 0.00000 0.00000 0.00001 0.00001 2.06535 R21 2.81423 0.00000 0.00000 0.00002 0.00002 2.81425 R22 2.30654 0.00000 0.00000 0.00000 0.00000 2.30654 R23 2.66255 0.00000 0.00000 0.00000 0.00000 2.66255 R24 2.30654 0.00000 0.00000 0.00000 0.00000 2.30654 R25 2.66255 0.00000 0.00000 -0.00001 -0.00001 2.66254 A1 2.09394 0.00000 0.00000 -0.00008 -0.00008 2.09387 A2 2.02907 0.00000 0.00000 -0.00006 -0.00006 2.02901 A3 1.71110 0.00000 0.00000 0.00007 0.00007 1.71117 A4 2.09299 0.00000 0.00000 0.00027 0.00027 2.09327 A5 1.68862 0.00000 0.00000 -0.00017 -0.00017 1.68845 A6 1.65522 0.00000 0.00000 -0.00024 -0.00024 1.65498 A7 2.10716 0.00000 0.00000 -0.00002 -0.00002 2.10714 A8 2.06325 0.00000 0.00000 0.00008 0.00008 2.06334 A9 2.10014 0.00000 0.00000 -0.00008 -0.00008 2.10006 A10 2.10010 0.00000 0.00000 0.00012 0.00012 2.10022 A11 2.06329 0.00000 0.00000 -0.00013 -0.00013 2.06316 A12 2.10715 0.00000 0.00000 0.00007 0.00007 2.10722 A13 2.09390 0.00000 0.00000 0.00010 0.00010 2.09400 A14 2.09301 0.00000 0.00000 -0.00013 -0.00013 2.09288 A15 1.68864 0.00000 0.00000 0.00007 0.00007 1.68870 A16 2.02909 0.00000 0.00000 -0.00001 -0.00001 2.02908 A17 1.71114 0.00000 0.00000 -0.00022 -0.00022 1.71092 A18 1.65519 0.00000 0.00000 0.00024 0.00024 1.65543 A19 1.92131 0.00000 0.00000 0.00008 0.00008 1.92139 A20 1.87546 0.00000 0.00000 -0.00010 -0.00010 1.87536 A21 1.98198 0.00000 0.00000 0.00002 0.00002 1.98201 A22 1.85770 0.00000 0.00000 0.00006 0.00006 1.85776 A23 1.91889 0.00000 0.00000 0.00006 0.00006 1.91895 A24 1.90380 0.00000 0.00000 -0.00013 -0.00013 1.90367 A25 1.98201 0.00000 0.00000 -0.00003 -0.00003 1.98198 A26 1.92128 0.00000 0.00000 0.00001 0.00001 1.92129 A27 1.87545 0.00000 0.00000 0.00014 0.00014 1.87559 A28 1.91891 0.00000 0.00000 -0.00004 -0.00004 1.91886 A29 1.90378 0.00000 0.00000 -0.00001 -0.00001 1.90377 A30 1.85771 0.00000 0.00000 -0.00007 -0.00007 1.85765 A31 1.54670 0.00000 0.00000 0.00015 0.00015 1.54685 A32 1.87757 0.00000 0.00000 0.00014 0.00014 1.87772 A33 1.74571 0.00000 0.00000 -0.00038 -0.00038 1.74533 A34 2.20172 0.00000 0.00000 -0.00010 -0.00010 2.20162 A35 2.10327 0.00000 0.00000 0.00015 0.00015 2.10343 A36 1.86749 0.00000 0.00000 -0.00003 -0.00003 1.86746 A37 1.87759 0.00000 0.00000 -0.00019 -0.00019 1.87740 A38 1.54667 0.00000 0.00000 -0.00001 -0.00001 1.54666 A39 1.74573 0.00000 0.00000 0.00039 0.00039 1.74612 A40 2.20172 0.00000 0.00000 -0.00001 -0.00001 2.20171 A41 1.86747 0.00000 0.00000 0.00001 0.00001 1.86748 A42 2.10329 0.00000 0.00000 -0.00008 -0.00008 2.10320 A43 2.35204 0.00000 0.00000 -0.00003 -0.00003 2.35201 A44 1.90271 0.00000 0.00000 0.00003 0.00003 1.90274 A45 2.02839 0.00000 0.00000 -0.00001 -0.00001 2.02839 A46 2.35203 0.00000 0.00000 0.00000 0.00000 2.35203 A47 1.90272 0.00000 0.00000 0.00000 0.00000 1.90273 A48 2.02839 0.00000 0.00000 0.00000 0.00000 2.02839 A49 1.88434 0.00000 0.00000 -0.00002 -0.00002 1.88432 D1 0.01846 0.00000 0.00000 -0.00012 -0.00012 0.01834 D2 -2.95359 0.00000 0.00000 0.00005 0.00005 -2.95355 D3 -2.72333 0.00000 0.00000 -0.00049 -0.00049 -2.72382 D4 0.58780 0.00000 0.00000 -0.00033 -0.00033 0.58747 D5 1.82220 0.00000 0.00000 -0.00017 -0.00017 1.82203 D6 -1.14986 0.00000 0.00000 0.00000 0.00000 -1.14986 D7 2.96473 0.00000 0.00000 0.00130 0.00130 2.96603 D8 0.80479 0.00000 0.00000 0.00137 0.00137 0.80616 D9 -1.21140 0.00000 0.00000 0.00137 0.00137 -1.21003 D10 -0.56230 0.00000 0.00000 0.00165 0.00165 -0.56065 D11 -2.72224 0.00000 0.00000 0.00173 0.00173 -2.72052 D12 1.54475 0.00000 0.00000 0.00172 0.00172 1.54647 D13 1.19437 0.00000 0.00000 0.00136 0.00136 1.19574 D14 -0.96557 0.00000 0.00000 0.00144 0.00144 -0.96414 D15 -2.98176 0.00000 0.00000 0.00143 0.00143 -2.98033 D16 3.12730 0.00000 0.00000 0.00075 0.00075 3.12805 D17 -0.92736 0.00000 0.00000 0.00069 0.00069 -0.92667 D18 1.18029 0.00000 0.00000 0.00063 0.00063 1.18092 D19 1.00402 0.00000 0.00000 0.00085 0.00085 1.00487 D20 -3.05065 0.00000 0.00000 0.00079 0.00079 -3.04985 D21 -0.94299 0.00000 0.00000 0.00073 0.00073 -0.94226 D22 -1.10671 0.00000 0.00000 0.00065 0.00065 -1.10607 D23 1.12181 0.00000 0.00000 0.00059 0.00059 1.12240 D24 -3.05373 0.00000 0.00000 0.00053 0.00053 -3.05319 D25 2.97269 0.00000 0.00000 -0.00004 -0.00004 2.97264 D26 0.00004 0.00000 0.00000 -0.00039 -0.00039 -0.00035 D27 -0.00008 0.00000 0.00000 0.00011 0.00011 0.00004 D28 -2.97272 0.00000 0.00000 -0.00023 -0.00023 -2.97295 D29 2.95360 0.00000 0.00000 -0.00006 -0.00006 2.95354 D30 -0.58781 0.00000 0.00000 -0.00015 -0.00015 -0.58797 D31 1.14982 0.00000 0.00000 0.00013 0.00013 1.14996 D32 -0.01833 0.00000 0.00000 -0.00041 -0.00041 -0.01874 D33 2.72344 0.00000 0.00000 -0.00050 -0.00050 2.72293 D34 -1.82211 0.00000 0.00000 -0.00021 -0.00021 -1.82232 D35 2.72208 0.00000 0.00000 0.00167 0.00167 2.72375 D36 -1.54491 0.00000 0.00000 0.00172 0.00172 -1.54319 D37 0.56216 0.00000 0.00000 0.00150 0.00150 0.56366 D38 -0.80499 0.00000 0.00000 0.00161 0.00161 -0.80339 D39 1.21120 0.00000 0.00000 0.00166 0.00166 1.21286 D40 -2.96491 0.00000 0.00000 0.00144 0.00144 -2.96347 D41 0.96540 0.00000 0.00000 0.00147 0.00147 0.96687 D42 2.98159 0.00000 0.00000 0.00153 0.00153 2.98312 D43 -1.19452 0.00000 0.00000 0.00131 0.00131 -1.19321 D44 3.05066 0.00000 0.00000 0.00076 0.00076 3.05142 D45 -1.00399 0.00000 0.00000 0.00074 0.00074 -1.00326 D46 0.94302 0.00000 0.00000 0.00060 0.00060 0.94362 D47 0.92741 0.00000 0.00000 0.00069 0.00069 0.92810 D48 -3.12725 0.00000 0.00000 0.00067 0.00067 -3.12658 D49 -1.18023 0.00000 0.00000 0.00053 0.00053 -1.17970 D50 -1.12178 0.00000 0.00000 0.00068 0.00068 -1.12110 D51 1.10675 0.00000 0.00000 0.00066 0.00066 1.10741 D52 3.05377 0.00000 0.00000 0.00053 0.00053 3.05429 D53 0.00009 0.00000 0.00000 -0.00207 -0.00207 -0.00197 D54 2.16133 0.00000 0.00000 -0.00211 -0.00211 2.15922 D55 -2.09093 0.00000 0.00000 -0.00222 -0.00222 -2.09315 D56 -2.16114 0.00000 0.00000 -0.00224 -0.00224 -2.16338 D57 0.00010 0.00000 0.00000 -0.00229 -0.00229 -0.00219 D58 2.03102 0.00000 0.00000 -0.00240 -0.00240 2.02862 D59 2.09114 0.00000 0.00000 -0.00227 -0.00227 2.08887 D60 -2.03081 0.00000 0.00000 -0.00232 -0.00232 -2.03313 D61 0.00011 0.00000 0.00000 -0.00243 -0.00243 -0.00231 D62 0.00000 0.00000 0.00000 -0.00099 -0.00099 -0.00099 D63 -1.77224 0.00000 0.00000 -0.00082 -0.00082 -1.77306 D64 1.86268 0.00000 0.00000 -0.00063 -0.00063 1.86205 D65 1.77227 0.00000 0.00000 -0.00072 -0.00072 1.77155 D66 0.00003 0.00000 0.00000 -0.00055 -0.00055 -0.00052 D67 -2.64824 0.00000 0.00000 -0.00036 -0.00036 -2.64859 D68 -1.86265 0.00000 0.00000 -0.00061 -0.00061 -1.86327 D69 2.64829 0.00000 0.00000 -0.00044 -0.00044 2.64785 D70 0.00002 0.00000 0.00000 -0.00025 -0.00025 -0.00022 D71 1.20246 0.00000 0.00000 0.00035 0.00035 1.20280 D72 -1.94924 0.00000 0.00000 0.00021 0.00021 -1.94903 D73 -0.44415 0.00000 0.00000 0.00036 0.00036 -0.44378 D74 2.68734 0.00000 0.00000 0.00023 0.00023 2.68757 D75 -3.12586 0.00000 0.00000 0.00034 0.00034 -3.12551 D76 0.00563 0.00000 0.00000 0.00021 0.00021 0.00584 D77 -1.20256 0.00000 0.00000 0.00021 0.00021 -1.20234 D78 1.94922 0.00000 0.00000 0.00017 0.00017 1.94938 D79 3.12574 0.00000 0.00000 0.00026 0.00026 3.12600 D80 -0.00567 0.00000 0.00000 0.00021 0.00021 -0.00546 D81 0.44403 0.00000 0.00000 0.00042 0.00042 0.44445 D82 -2.68738 0.00000 0.00000 0.00037 0.00037 -2.68701 D83 -0.00919 0.00000 0.00000 -0.00007 -0.00007 -0.00926 D84 3.12441 0.00000 0.00000 -0.00018 -0.00018 3.12423 D85 0.00920 0.00000 0.00000 -0.00008 -0.00008 0.00912 D86 -3.12433 0.00000 0.00000 -0.00012 -0.00012 -3.12445 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.004283 0.001800 NO RMS Displacement 0.000880 0.001200 YES Predicted change in Energy=-1.308962D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.205496 1.400124 -0.260091 2 1 0 1.073651 2.491216 -0.174310 3 6 0 0.801268 0.739215 -1.417851 4 1 0 0.364934 1.296803 -2.260524 5 6 0 0.770168 -0.657612 -1.404598 6 1 0 0.309165 -1.211259 -2.236667 7 6 0 1.145511 -1.313556 -0.234385 8 1 0 0.965425 -2.395863 -0.127607 9 6 0 2.207557 -0.732866 0.635254 10 1 0 2.089655 -1.104198 1.687884 11 1 0 3.197019 -1.125385 0.267745 12 6 0 2.240243 0.789717 0.621993 13 1 0 2.136472 1.183998 1.667769 14 1 0 3.246309 1.133058 0.250403 15 6 0 -0.494949 -0.612434 0.987593 16 1 0 -0.135410 -1.256919 1.793731 17 6 0 -0.464571 0.795649 0.973491 18 1 0 -0.077662 1.440131 1.766870 19 6 0 -1.645909 -1.031559 0.140579 20 6 0 -1.596560 1.247004 0.117507 21 8 0 -2.133289 -2.104489 -0.177341 22 8 0 -2.037025 2.333369 -0.222472 23 8 0 -2.280774 0.116932 -0.372339 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102373 0.000000 3 C 1.393058 2.165663 0.000000 4 H 2.172316 2.506231 1.100631 0.000000 5 C 2.394511 3.394235 1.397236 2.171764 0.000000 6 H 3.395524 4.306516 2.171859 2.508794 1.100630 7 C 2.714465 3.805926 2.394362 3.395367 1.393035 8 H 3.805877 4.888500 3.394170 4.306472 2.165721 9 C 2.520994 3.512242 2.891352 3.987524 2.496547 10 H 3.293625 4.174570 3.834541 4.932484 3.391745 11 H 3.259289 4.217097 3.472404 4.503314 2.984150 12 C 1.490426 2.211365 2.496831 3.476036 2.891877 13 H 2.151760 2.496330 3.391410 4.310750 3.833765 14 H 2.120576 2.597194 2.986036 3.825426 3.475169 15 C 2.915238 3.666493 3.048490 3.864563 2.706499 16 H 3.616087 4.402673 3.895661 4.817554 3.377655 17 C 2.162461 2.560961 2.706298 3.376105 3.048254 18 H 2.399305 2.489675 3.377314 4.054175 3.895837 19 C 3.768837 4.461515 3.398974 3.902571 2.892203 20 C 2.831527 2.960279 2.892188 3.083014 3.397906 21 O 4.841141 5.604015 4.270497 4.706332 3.468382 22 O 3.374360 3.115051 3.467876 3.316253 4.268925 23 O 3.716620 4.114440 3.313505 3.457906 3.312661 6 7 8 9 10 6 H 0.000000 7 C 2.172343 0.000000 8 H 2.506412 1.102370 0.000000 9 C 3.475727 1.490441 2.211426 0.000000 10 H 4.310882 2.151826 2.495655 1.122417 0.000000 11 H 3.823500 2.120431 2.598158 1.126129 1.800971 12 C 3.988095 2.521028 3.512119 1.522992 2.178467 13 H 4.931625 3.292108 4.172545 2.178419 2.288764 14 H 4.506457 3.261026 4.218839 2.169974 2.899917 15 C 3.376543 2.162385 2.560660 2.728037 2.722575 16 H 4.055100 2.399421 2.490094 2.665745 2.232810 17 C 3.864124 2.915489 3.666477 3.096939 3.262491 18 H 4.817448 3.617177 4.403626 3.350328 3.343219 19 C 3.083165 2.830574 2.958431 3.896553 4.043991 20 C 3.900894 3.768189 4.460306 4.319636 4.645688 21 O 3.317268 3.373331 3.112781 4.624349 4.723653 22 O 4.703825 4.840325 5.602619 5.306032 5.700510 23 O 3.456529 3.715476 4.112401 4.677876 4.983606 11 12 13 14 15 11 H 0.000000 12 C 2.169914 0.000000 13 H 2.901392 1.122441 0.000000 14 H 2.259047 1.126113 1.800906 0.000000 15 C 3.796304 3.095313 3.257941 4.193710 0.000000 16 H 3.667563 3.347450 3.336973 4.419262 1.092926 17 C 4.194721 2.727564 2.719975 3.795699 1.408481 18 H 4.421853 2.665796 2.231102 3.666436 2.234821 19 C 4.845506 4.318679 4.641919 5.350834 1.489231 20 C 5.350626 3.896752 4.042625 4.846032 2.329830 21 O 5.437732 5.305012 5.696441 6.293231 2.503489 22 O 6.292734 4.625041 4.723573 5.438564 3.538363 23 O 5.653254 4.677706 4.981239 5.654111 2.360204 16 17 18 19 20 16 H 0.000000 17 C 2.234765 0.000000 18 H 2.697802 1.092934 0.000000 19 C 2.250623 2.329805 3.348652 0.000000 20 C 3.348778 1.489238 2.250499 2.279214 0.000000 21 O 2.931726 3.538338 4.535404 1.220570 3.406981 22 O 4.535569 2.503502 2.931631 3.406981 1.220568 23 O 3.343937 2.360193 3.343766 1.408961 1.408957 21 22 23 21 O 0.000000 22 O 4.439132 0.000000 23 O 2.234835 2.234831 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 1.303959 -1.357439 0.296176 2 1 0 1.154304 -2.444481 0.190496 3 6 0 0.846438 -0.699525 1.435664 4 1 0 0.349591 -1.255893 2.244977 5 6 0 0.845767 0.697711 1.436396 6 1 0 0.348463 1.252901 2.246234 7 6 0 1.303088 1.357025 0.297665 8 1 0 1.152560 2.444018 0.192758 9 6 0 2.401897 0.762067 -0.514775 10 1 0 2.353992 1.146428 -1.568241 11 1 0 3.376127 1.129203 -0.085526 12 6 0 2.401486 -0.760924 -0.516827 13 1 0 2.351064 -1.142332 -1.571275 14 1 0 3.376460 -1.129837 -0.090846 15 6 0 -0.277156 0.704147 -1.026152 16 1 0 0.142738 1.348696 -1.802511 17 6 0 -0.277495 -0.704334 -1.026206 18 1 0 0.141661 -1.349106 -1.802790 19 6 0 -1.466797 1.139753 -0.243330 20 6 0 -1.467169 -1.139461 -0.243155 21 8 0 -1.949192 2.219812 0.057597 22 8 0 -1.949778 -2.219319 0.058142 23 8 0 -2.154913 0.000292 0.218508 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578164 0.8580995 0.6509556 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 468.6233241986 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 -0.000139 -0.000002 0.000009 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.515047190254E-01 A.U. after 11 cycles NFock= 10 Conv=0.45D-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 -0.000062979 0.000028741 -0.000054773 2 1 -0.000003979 0.000000332 -0.000002453 3 6 -0.000006641 0.000026172 0.000001468 4 1 0.000003883 0.000005818 -0.000002110 5 6 0.000012168 -0.000002700 -0.000014379 6 1 -0.000008175 0.000005651 0.000004438 7 6 -0.000032945 -0.000053420 -0.000014442 8 1 -0.000000809 -0.000001661 -0.000008456 9 6 0.000050576 0.000034278 0.000035124 10 1 -0.000004015 0.000005436 0.000004630 11 1 0.000002404 -0.000006705 0.000008508 12 6 0.000052436 -0.000042553 0.000041485 13 1 0.000005495 0.000002601 0.000000643 14 1 0.000001709 -0.000002592 -0.000004547 15 6 -0.000014299 0.000012373 -0.000002170 16 1 -0.000000308 -0.000006281 -0.000005528 17 6 -0.000007306 0.000002459 0.000010857 18 1 0.000003180 0.000000782 -0.000004815 19 6 -0.000001925 -0.000012003 0.000008701 20 6 0.000004876 0.000005162 -0.000003333 21 8 0.000002649 0.000000081 -0.000003409 22 8 -0.000001332 -0.000000567 0.000002436 23 8 0.000005337 -0.000001402 0.000002124 ------------------------------------------------------------------- Cartesian Forces: Max 0.000062979 RMS 0.000019336 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000082016 RMS 0.000009464 Search for a saddle point. Step number 39 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 11 12 13 14 15 19 20 21 22 23 24 25 26 28 29 30 31 32 34 35 36 37 38 39 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08397 0.00106 0.00392 0.00772 0.00878 Eigenvalues --- 0.00972 0.01097 0.01569 0.01635 0.02096 Eigenvalues --- 0.02552 0.03025 0.03106 0.03144 0.03474 Eigenvalues --- 0.03516 0.03619 0.03783 0.03917 0.03992 Eigenvalues --- 0.04041 0.04311 0.04474 0.04917 0.05921 Eigenvalues --- 0.06222 0.06733 0.06885 0.07187 0.07580 Eigenvalues --- 0.08861 0.09488 0.09732 0.10091 0.10947 Eigenvalues --- 0.13600 0.15266 0.16983 0.17636 0.24242 Eigenvalues --- 0.29984 0.30042 0.30659 0.31807 0.32295 Eigenvalues --- 0.32368 0.32811 0.33638 0.33923 0.35646 Eigenvalues --- 0.35805 0.36311 0.37098 0.38359 0.38976 Eigenvalues --- 0.41383 0.42493 0.49432 0.60859 0.62414 Eigenvalues --- 0.76063 1.18746 1.19604 Eigenvectors required to have negative eigenvalues: R11 R4 R6 D63 D82 1 0.57275 0.55807 0.16477 0.12952 -0.12660 D69 D33 D3 D30 D4 1 0.12660 0.12433 -0.12299 0.12123 -0.11213 RFO step: Lambda0=1.017388646D-09 Lambda=-1.68783081D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00087670 RMS(Int)= 0.00000045 Iteration 2 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08318 0.00000 0.00000 -0.00001 -0.00001 2.08317 R2 2.63250 -0.00001 0.00000 -0.00001 -0.00001 2.63249 R3 2.81650 0.00008 0.00000 0.00018 0.00018 2.81668 R4 4.08646 0.00001 0.00000 -0.00013 -0.00013 4.08633 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 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R8 2.63245 0.00003 0.00000 0.00003 0.00003 2.63248 R9 2.08318 0.00000 0.00000 -0.00001 -0.00001 2.08317 R10 2.81653 0.00007 0.00000 0.00016 0.00016 2.81668 R11 4.08632 0.00001 0.00000 0.00001 0.00001 4.08633 R12 2.12106 0.00000 0.00000 0.00003 0.00003 2.12109 R13 2.12808 0.00000 0.00000 -0.00002 -0.00002 2.12805 R14 2.87804 -0.00001 0.00000 -0.00005 -0.00005 2.87799 R15 2.12111 0.00000 0.00000 -0.00002 -0.00002 2.12108 R16 2.12805 0.00000 0.00000 0.00001 0.00001 2.12805 R17 2.06533 0.00000 0.00000 0.00001 0.00001 2.06534 R18 2.66164 0.00001 0.00000 0.00001 0.00001 2.66165 R19 2.81424 0.00000 0.00000 0.00000 0.00000 2.81424 R20 2.06535 0.00000 0.00000 -0.00001 -0.00001 2.06534 R21 2.81425 0.00000 0.00000 -0.00001 -0.00001 2.81424 R22 2.30654 0.00000 0.00000 0.00000 0.00000 2.30654 R23 2.66255 0.00000 0.00000 0.00000 0.00000 2.66255 R24 2.30654 0.00000 0.00000 0.00000 0.00000 2.30654 R25 2.66254 0.00000 0.00000 0.00001 0.00001 2.66255 A1 2.09387 0.00000 0.00000 0.00006 0.00006 2.09393 A2 2.02901 0.00000 0.00000 0.00007 0.00007 2.02907 A3 1.71117 0.00000 0.00000 -0.00008 -0.00008 1.71109 A4 2.09327 0.00000 0.00000 -0.00025 -0.00025 2.09302 A5 1.68845 0.00000 0.00000 0.00015 0.00015 1.68860 A6 1.65498 0.00000 0.00000 0.00024 0.00024 1.65522 A7 2.10714 0.00000 0.00000 0.00003 0.00003 2.10716 A8 2.06334 0.00000 0.00000 -0.00007 -0.00007 2.06327 A9 2.10006 0.00001 0.00000 0.00006 0.00006 2.10012 A10 2.10022 -0.00001 0.00000 -0.00008 -0.00008 2.10013 A11 2.06316 0.00001 0.00000 0.00010 0.00010 2.06326 A12 2.10722 0.00000 0.00000 -0.00006 -0.00006 2.10716 A13 2.09400 0.00000 0.00000 -0.00008 -0.00008 2.09392 A14 2.09288 0.00000 0.00000 0.00015 0.00015 2.09303 A15 1.68870 -0.00001 0.00000 -0.00008 -0.00008 1.68862 A16 2.02908 0.00000 0.00000 -0.00002 -0.00002 2.02906 A17 1.71092 0.00000 0.00000 0.00018 0.00018 1.71110 A18 1.65543 0.00000 0.00000 -0.00024 -0.00024 1.65519 A19 1.92139 0.00000 0.00000 -0.00009 -0.00009 1.92130 A20 1.87536 0.00000 0.00000 0.00011 0.00011 1.87547 A21 1.98201 -0.00001 0.00000 -0.00001 -0.00001 1.98200 A22 1.85776 0.00000 0.00000 -0.00005 -0.00005 1.85770 A23 1.91895 0.00000 0.00000 -0.00005 -0.00005 1.91890 A24 1.90367 0.00000 0.00000 0.00009 0.00010 1.90377 A25 1.98198 0.00000 0.00000 0.00001 0.00001 1.98199 A26 1.92129 0.00000 0.00000 0.00002 0.00002 1.92131 A27 1.87559 0.00000 0.00000 -0.00013 -0.00013 1.87546 A28 1.91886 0.00000 0.00000 0.00004 0.00004 1.91890 A29 1.90377 0.00000 0.00000 0.00000 0.00000 1.90377 A30 1.85765 0.00000 0.00000 0.00006 0.00006 1.85771 A31 1.54685 -0.00001 0.00000 -0.00013 -0.00013 1.54672 A32 1.87772 0.00000 0.00000 -0.00016 -0.00016 1.87756 A33 1.74533 0.00000 0.00000 0.00039 0.00039 1.74572 A34 2.20162 0.00000 0.00000 0.00008 0.00008 2.20170 A35 2.10343 -0.00001 0.00000 -0.00013 -0.00013 2.10330 A36 1.86746 0.00000 0.00000 0.00001 0.00001 1.86748 A37 1.87740 0.00000 0.00000 0.00019 0.00019 1.87759 A38 1.54666 0.00000 0.00000 0.00005 0.00005 1.54671 A39 1.74612 -0.00001 0.00000 -0.00042 -0.00042 1.74570 A40 2.20171 0.00000 0.00000 -0.00001 -0.00001 2.20170 A41 1.86748 0.00000 0.00000 0.00000 0.00000 1.86748 A42 2.10320 0.00000 0.00000 0.00009 0.00009 2.10329 A43 2.35201 0.00000 0.00000 0.00002 0.00002 2.35203 A44 1.90274 0.00000 0.00000 -0.00002 -0.00002 1.90272 A45 2.02839 0.00000 0.00000 0.00000 0.00000 2.02839 A46 2.35203 0.00000 0.00000 0.00000 0.00000 2.35203 A47 1.90273 0.00000 0.00000 -0.00001 -0.00001 1.90272 A48 2.02839 0.00000 0.00000 0.00000 0.00000 2.02839 A49 1.88432 0.00001 0.00000 0.00002 0.00002 1.88433 D1 0.01834 0.00000 0.00000 0.00009 0.00009 0.01843 D2 -2.95355 0.00000 0.00000 -0.00003 -0.00003 -2.95358 D3 -2.72382 0.00000 0.00000 0.00042 0.00042 -2.72340 D4 0.58747 0.00000 0.00000 0.00031 0.00031 0.58778 D5 1.82203 0.00000 0.00000 0.00011 0.00011 1.82214 D6 -1.14986 0.00000 0.00000 -0.00001 -0.00001 -1.14987 D7 2.96603 0.00000 0.00000 -0.00129 -0.00129 2.96474 D8 0.80616 0.00000 0.00000 -0.00137 -0.00137 0.80479 D9 -1.21003 0.00000 0.00000 -0.00138 -0.00138 -1.21141 D10 -0.56065 -0.00001 0.00000 -0.00161 -0.00161 -0.56226 D11 -2.72052 0.00000 0.00000 -0.00169 -0.00169 -2.72221 D12 1.54647 0.00000 0.00000 -0.00170 -0.00170 1.54477 D13 1.19574 0.00000 0.00000 -0.00134 -0.00134 1.19440 D14 -0.96414 0.00000 0.00000 -0.00142 -0.00142 -0.96555 D15 -2.98033 0.00000 0.00000 -0.00143 -0.00143 -2.98175 D16 3.12805 0.00000 0.00000 -0.00077 -0.00077 3.12727 D17 -0.92667 0.00000 0.00000 -0.00072 -0.00072 -0.92740 D18 1.18092 0.00000 0.00000 -0.00066 -0.00066 1.18026 D19 1.00487 0.00000 0.00000 -0.00086 -0.00086 1.00401 D20 -3.04985 0.00000 0.00000 -0.00080 -0.00080 -3.05066 D21 -0.94226 0.00000 0.00000 -0.00074 -0.00074 -0.94300 D22 -1.10607 0.00000 0.00000 -0.00067 -0.00067 -1.10674 D23 1.12240 0.00000 0.00000 -0.00062 -0.00062 1.12178 D24 -3.05319 0.00000 0.00000 -0.00055 -0.00055 -3.05375 D25 2.97264 0.00000 0.00000 0.00013 0.00013 2.97277 D26 -0.00035 0.00000 0.00000 0.00037 0.00037 0.00002 D27 0.00004 0.00000 0.00000 0.00001 0.00001 0.00005 D28 -2.97295 0.00000 0.00000 0.00026 0.00026 -2.97269 D29 2.95354 -0.00001 0.00000 0.00004 0.00004 2.95358 D30 -0.58797 0.00000 0.00000 0.00019 0.00019 -0.58778 D31 1.14996 0.00000 0.00000 -0.00010 -0.00010 1.14986 D32 -0.01874 0.00000 0.00000 0.00029 0.00029 -0.01846 D33 2.72293 0.00000 0.00000 0.00044 0.00044 2.72337 D34 -1.82232 0.00000 0.00000 0.00014 0.00014 -1.82218 D35 2.72375 -0.00001 0.00000 -0.00166 -0.00166 2.72209 D36 -1.54319 -0.00001 0.00000 -0.00170 -0.00170 -1.54490 D37 0.56366 0.00000 0.00000 -0.00151 -0.00151 0.56215 D38 -0.80339 -0.00001 0.00000 -0.00153 -0.00153 -0.80491 D39 1.21286 0.00000 0.00000 -0.00157 -0.00157 1.21129 D40 -2.96347 0.00000 0.00000 -0.00138 -0.00138 -2.96485 D41 0.96687 0.00000 0.00000 -0.00145 -0.00145 0.96542 D42 2.98312 0.00000 0.00000 -0.00150 -0.00150 2.98162 D43 -1.19321 0.00000 0.00000 -0.00131 -0.00131 -1.19452 D44 3.05142 0.00000 0.00000 -0.00078 -0.00078 3.05064 D45 -1.00326 0.00000 0.00000 -0.00078 -0.00078 -1.00403 D46 0.94362 0.00001 0.00000 -0.00065 -0.00065 0.94297 D47 0.92810 0.00000 0.00000 -0.00072 -0.00072 0.92738 D48 -3.12658 0.00000 0.00000 -0.00072 -0.00072 -3.12730 D49 -1.17970 0.00001 0.00000 -0.00059 -0.00059 -1.18029 D50 -1.12110 0.00000 0.00000 -0.00068 -0.00068 -1.12178 D51 1.10741 0.00000 0.00000 -0.00068 -0.00068 1.10673 D52 3.05429 0.00000 0.00000 -0.00056 -0.00056 3.05373 D53 -0.00197 0.00000 0.00000 0.00205 0.00205 0.00008 D54 2.15922 0.00000 0.00000 0.00212 0.00212 2.16134 D55 -2.09315 0.00000 0.00000 0.00221 0.00221 -2.09094 D56 -2.16338 0.00000 0.00000 0.00221 0.00221 -2.16117 D57 -0.00219 0.00000 0.00000 0.00229 0.00229 0.00010 D58 2.02862 0.00000 0.00000 0.00237 0.00238 2.03100 D59 2.08887 0.00000 0.00000 0.00225 0.00225 2.09112 D60 -2.03313 0.00000 0.00000 0.00232 0.00232 -2.03080 D61 -0.00231 0.00000 0.00000 0.00241 0.00241 0.00010 D62 -0.00099 0.00001 0.00000 0.00100 0.00100 0.00001 D63 -1.77306 0.00000 0.00000 0.00079 0.00079 -1.77228 D64 1.86205 0.00000 0.00000 0.00060 0.00060 1.86265 D65 1.77155 0.00000 0.00000 0.00073 0.00073 1.77228 D66 -0.00052 0.00000 0.00000 0.00052 0.00052 0.00000 D67 -2.64859 0.00000 0.00000 0.00033 0.00033 -2.64826 D68 -1.86327 0.00000 0.00000 0.00063 0.00063 -1.86264 D69 2.64785 0.00000 0.00000 0.00041 0.00041 2.64826 D70 -0.00022 0.00000 0.00000 0.00023 0.00023 0.00000 D71 1.20280 -0.00001 0.00000 -0.00026 -0.00026 1.20254 D72 -1.94903 0.00000 0.00000 -0.00018 -0.00018 -1.94921 D73 -0.44378 0.00000 0.00000 -0.00031 -0.00031 -0.44409 D74 2.68757 0.00000 0.00000 -0.00023 -0.00023 2.68734 D75 -3.12551 0.00000 0.00000 -0.00027 -0.00027 -3.12579 D76 0.00584 0.00000 0.00000 -0.00020 -0.00020 0.00564 D77 -1.20234 0.00000 0.00000 -0.00016 -0.00016 -1.20250 D78 1.94938 0.00000 0.00000 -0.00015 -0.00015 1.94923 D79 3.12600 0.00000 0.00000 -0.00020 -0.00020 3.12580 D80 -0.00546 0.00000 0.00000 -0.00019 -0.00019 -0.00565 D81 0.44445 0.00000 0.00000 -0.00034 -0.00034 0.44411 D82 -2.68701 0.00000 0.00000 -0.00033 -0.00033 -2.68734 D83 -0.00926 0.00000 0.00000 0.00008 0.00008 -0.00918 D84 3.12423 0.00000 0.00000 0.00014 0.00014 3.12437 D85 0.00912 0.00000 0.00000 0.00006 0.00006 0.00918 D86 -3.12445 0.00000 0.00000 0.00007 0.00007 -3.12438 Item Value Threshold Converged? Maximum Force 0.000082 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.004202 0.001800 NO RMS Displacement 0.000877 0.001200 YES Predicted change in Energy=-8.388303D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.205056 1.400143 -0.260188 2 1 0 1.072806 2.491173 -0.174320 3 6 0 0.800950 0.739083 -1.417899 4 1 0 0.364353 1.296486 -2.260557 5 6 0 0.770487 -0.657762 -1.404571 6 1 0 0.309702 -1.211583 -2.236646 7 6 0 1.145847 -1.313601 -0.234286 8 1 0 0.966197 -2.395993 -0.127687 9 6 0 2.207311 -0.732509 0.635936 10 1 0 2.088063 -1.102809 1.688793 11 1 0 3.197018 -1.125812 0.269969 12 6 0 2.240569 0.790025 0.621357 13 1 0 2.138143 1.185261 1.666892 14 1 0 3.246315 1.132663 0.248242 15 6 0 -0.495140 -0.612957 0.987270 16 1 0 -0.135973 -1.257984 1.793145 17 6 0 -0.464401 0.795130 0.973834 18 1 0 -0.077096 1.439123 1.767410 19 6 0 -1.646099 -1.031411 0.139924 20 6 0 -1.596359 1.247174 0.118186 21 8 0 -2.133574 -2.104071 -0.178752 22 8 0 -2.036691 2.333812 -0.221098 23 8 0 -2.280760 0.117496 -0.372319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102366 0.000000 3 C 1.393054 2.165691 0.000000 4 H 2.172327 2.506306 1.100631 0.000000 5 C 2.394460 3.394217 1.397240 2.171806 0.000000 6 H 3.395462 4.306498 2.171813 2.508778 1.100632 7 C 2.714513 3.805947 2.394452 3.395447 1.393049 8 H 3.805951 4.888551 3.394209 4.306478 2.165683 9 C 2.521063 3.512228 2.891656 3.987855 2.496742 10 H 3.292871 4.173565 3.834157 4.932055 3.391604 11 H 3.260281 4.218087 3.473885 4.505007 2.985165 12 C 1.490520 2.211488 2.496730 3.475934 2.891645 13 H 2.151851 2.496080 3.391622 4.310866 3.834202 14 H 2.120562 2.597740 2.985087 3.824476 3.473778 15 C 2.915372 3.666521 3.048393 3.864335 2.706423 16 H 3.616653 4.403208 3.895754 4.817483 3.377473 17 C 2.162392 2.560825 2.706407 3.376311 3.048385 18 H 2.399289 2.489860 3.377457 4.054595 3.895740 19 C 3.768505 4.460918 3.398457 3.901708 2.892226 20 C 2.830989 2.959313 2.892197 3.083057 3.398461 21 O 4.840724 5.603317 4.269712 4.705033 3.468143 22 O 3.373750 3.113827 3.468097 3.316692 4.269704 23 O 3.716002 4.113387 3.313086 3.457178 3.313107 6 7 8 9 10 6 H 0.000000 7 C 2.172324 0.000000 8 H 2.506296 1.102366 0.000000 9 C 3.475940 1.490524 2.211484 0.000000 10 H 4.310856 2.151846 2.496099 1.122430 0.000000 11 H 3.824536 2.120576 2.597702 1.126117 1.800937 12 C 3.987839 2.521068 3.512236 1.522967 2.178416 13 H 4.932107 3.292939 4.173650 2.178417 2.288723 14 H 4.504870 3.260216 4.218018 2.169955 2.900701 15 C 3.376353 2.162392 2.560830 2.727814 2.721218 16 H 4.054626 2.399298 2.489867 2.665752 2.231884 17 C 3.864364 2.915338 3.666500 3.096111 3.260124 18 H 4.817501 3.616609 4.403177 3.348841 3.339987 19 C 3.083132 2.831011 2.959356 3.896683 4.043274 20 C 3.901768 3.768487 4.460920 4.319157 4.643726 21 O 3.316784 3.373800 3.113905 4.624736 4.723608 22 O 4.705084 4.840696 5.603312 5.305505 5.698389 23 O 3.457261 3.716009 4.113417 4.677806 4.982363 11 12 13 14 15 11 H 0.000000 12 C 2.169954 0.000000 13 H 2.900633 1.122429 0.000000 14 H 2.259117 1.126118 1.800939 0.000000 15 C 3.795994 3.096184 3.260316 4.194263 0.000000 16 H 3.666929 3.348937 3.340208 4.420610 1.092929 17 C 4.194214 2.727843 2.721355 3.796028 1.408487 18 H 4.420525 2.665771 2.232002 3.666995 2.234818 19 C 4.845783 4.319212 4.643895 5.350763 1.489230 20 C 5.350754 3.896689 4.043369 4.845774 2.329824 21 O 5.438157 5.305572 5.698568 6.293010 2.503496 22 O 6.293000 4.624712 4.723655 5.438124 3.538358 23 O 5.653707 4.677831 4.982491 5.653691 2.360187 16 17 18 19 20 16 H 0.000000 17 C 2.234818 0.000000 18 H 2.697872 1.092930 0.000000 19 C 2.250546 2.329821 3.348734 0.000000 20 C 3.348736 1.489230 2.250543 2.279231 0.000000 21 O 2.931664 3.538355 4.535512 1.220568 3.406995 22 O 4.535515 2.503497 2.931662 3.406996 1.220568 23 O 3.343843 2.360185 3.343841 1.408962 1.408962 21 22 23 21 O 0.000000 22 O 4.439142 0.000000 23 O 2.234836 2.234836 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 1.303484 -1.357244 0.296924 2 1 0 1.153409 -2.444262 0.191668 3 6 0 0.846097 -0.698611 1.436046 4 1 0 0.348976 -1.254382 2.245600 5 6 0 0.846095 0.698629 1.436055 6 1 0 0.349017 1.254397 2.245638 7 6 0 1.303454 1.357269 0.296932 8 1 0 1.153375 2.444289 0.191695 9 6 0 2.401701 0.761508 -0.515831 10 1 0 2.352459 1.144351 -1.569802 11 1 0 3.376288 1.129629 -0.088272 12 6 0 2.401753 -0.761460 -0.515785 13 1 0 2.352639 -1.144371 -1.569737 14 1 0 3.376324 -1.129488 -0.088106 15 6 0 -0.277336 0.704260 -1.026179 16 1 0 0.142201 1.348965 -1.802605 17 6 0 -0.277303 -0.704227 -1.026185 18 1 0 0.142262 -1.348906 -1.802619 19 6 0 -1.467006 1.139599 -0.243254 20 6 0 -1.466955 -1.139632 -0.243269 21 8 0 -1.949525 2.219541 0.057887 22 8 0 -1.949419 -2.219601 0.057867 23 8 0 -2.154912 -0.000035 0.218474 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578014 0.8580991 0.6509542 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 468.6223708334 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 0.000137 0.000003 -0.000020 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.515048020807E-01 A.U. after 11 cycles NFock= 10 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 -0.000004727 0.000001646 -0.000006391 2 1 -0.000000814 0.000000203 -0.000000670 3 6 -0.000001408 0.000004187 0.000000843 4 1 0.000000632 0.000000618 -0.000000597 5 6 -0.000000226 -0.000001392 -0.000001994 6 1 -0.000000682 0.000000478 0.000000453 7 6 -0.000000789 -0.000005684 -0.000001116 8 1 -0.000000954 -0.000000396 -0.000000205 9 6 0.000004417 0.000002890 0.000003993 10 1 0.000000393 0.000000149 0.000000355 11 1 -0.000000055 -0.000000354 -0.000000335 12 6 0.000005623 -0.000003534 0.000004418 13 1 -0.000000585 -0.000000152 0.000000157 14 1 0.000000474 0.000000261 0.000000590 15 6 -0.000000316 0.000000342 -0.000001122 16 1 -0.000000498 -0.000000585 -0.000000720 17 6 -0.000001081 0.000002263 0.000001665 18 1 0.000000055 -0.000000021 -0.000000594 19 6 -0.000000539 -0.000000914 0.000001132 20 6 0.000000320 -0.000000026 -0.000000024 21 8 -0.000000008 0.000000302 -0.000000029 22 8 -0.000000324 -0.000000219 0.000000505 23 8 0.000001094 -0.000000066 -0.000000313 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006391 RMS 0.000001926 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008565 RMS 0.000000999 Search for a saddle point. Step number 40 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 11 12 13 14 15 19 20 21 22 23 24 25 26 28 29 30 31 32 34 35 36 37 39 40 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08456 0.00117 0.00425 0.00800 0.00898 Eigenvalues --- 0.00979 0.01112 0.01559 0.01632 0.02080 Eigenvalues --- 0.02555 0.03023 0.03092 0.03106 0.03469 Eigenvalues --- 0.03520 0.03619 0.03781 0.03906 0.03987 Eigenvalues --- 0.04056 0.04305 0.04459 0.04907 0.05922 Eigenvalues --- 0.06200 0.06734 0.06887 0.07187 0.07589 Eigenvalues --- 0.08866 0.09487 0.09734 0.10108 0.10980 Eigenvalues --- 0.13604 0.15266 0.16983 0.17637 0.24231 Eigenvalues --- 0.29994 0.30073 0.30683 0.31807 0.32295 Eigenvalues --- 0.32368 0.32833 0.33639 0.33932 0.35703 Eigenvalues --- 0.35818 0.36311 0.37098 0.38410 0.38990 Eigenvalues --- 0.41383 0.42505 0.49572 0.60864 0.62425 Eigenvalues --- 0.76035 1.18746 1.19604 Eigenvectors required to have negative eigenvalues: R11 R4 R6 D63 D33 1 0.57621 0.55862 0.16523 0.12817 0.12361 D69 D3 D82 D30 D65 1 0.12200 -0.12163 -0.12107 0.12053 -0.11601 RFO step: Lambda0=2.410193572D-11 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00004404 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08317 0.00000 0.00000 0.00000 0.00000 2.08317 R2 2.63249 0.00000 0.00000 0.00000 0.00000 2.63249 R3 2.81668 0.00001 0.00000 0.00003 0.00003 2.81670 R4 4.08633 0.00000 0.00000 -0.00002 -0.00002 4.08631 R5 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R6 2.64040 0.00000 0.00000 0.00000 0.00000 2.64041 R7 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R8 2.63248 0.00000 0.00000 0.00001 0.00001 2.63249 R9 2.08317 0.00000 0.00000 0.00000 0.00000 2.08317 R10 2.81668 0.00001 0.00000 0.00002 0.00002 2.81670 R11 4.08633 0.00000 0.00000 -0.00002 -0.00002 4.08631 R12 2.12109 0.00000 0.00000 0.00000 0.00000 2.12108 R13 2.12805 0.00000 0.00000 0.00000 0.00000 2.12805 R14 2.87799 0.00000 0.00000 0.00000 0.00000 2.87799 R15 2.12108 0.00000 0.00000 0.00000 0.00000 2.12109 R16 2.12805 0.00000 0.00000 0.00000 0.00000 2.12805 R17 2.06534 0.00000 0.00000 0.00000 0.00000 2.06534 R18 2.66165 0.00000 0.00000 0.00001 0.00001 2.66166 R19 2.81424 0.00000 0.00000 0.00000 0.00000 2.81423 R20 2.06534 0.00000 0.00000 0.00000 0.00000 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 2.66255 0.00000 0.00000 0.00000 0.00000 2.66255 R24 2.30654 0.00000 0.00000 0.00000 0.00000 2.30654 R25 2.66255 0.00000 0.00000 0.00000 0.00000 2.66255 A1 2.09393 0.00000 0.00000 -0.00001 -0.00001 2.09392 A2 2.02907 0.00000 0.00000 0.00000 0.00000 2.02907 A3 1.71109 0.00000 0.00000 0.00000 0.00000 1.71110 A4 2.09302 0.00000 0.00000 0.00001 0.00001 2.09303 A5 1.68860 0.00000 0.00000 0.00001 0.00001 1.68861 A6 1.65522 0.00000 0.00000 -0.00002 -0.00002 1.65520 A7 2.10716 0.00000 0.00000 0.00000 0.00000 2.10716 A8 2.06327 0.00000 0.00000 0.00000 0.00000 2.06326 A9 2.10012 0.00000 0.00000 0.00001 0.00001 2.10013 A10 2.10013 0.00000 0.00000 -0.00001 -0.00001 2.10012 A11 2.06326 0.00000 0.00000 0.00001 0.00001 2.06327 A12 2.10716 0.00000 0.00000 0.00000 0.00000 2.10716 A13 2.09392 0.00000 0.00000 0.00000 0.00000 2.09392 A14 2.09303 0.00000 0.00000 -0.00002 -0.00002 2.09302 A15 1.68862 0.00000 0.00000 -0.00001 -0.00001 1.68861 A16 2.02906 0.00000 0.00000 0.00002 0.00002 2.02908 A17 1.71110 0.00000 0.00000 0.00000 0.00000 1.71110 A18 1.65519 0.00000 0.00000 0.00002 0.00002 1.65520 A19 1.92130 0.00000 0.00000 0.00000 0.00000 1.92130 A20 1.87547 0.00000 0.00000 -0.00001 -0.00001 1.87546 A21 1.98200 0.00000 0.00000 0.00000 0.00000 1.98199 A22 1.85770 0.00000 0.00000 0.00000 0.00000 1.85771 A23 1.91890 0.00000 0.00000 0.00000 0.00000 1.91890 A24 1.90377 0.00000 0.00000 0.00001 0.00001 1.90378 A25 1.98199 0.00000 0.00000 0.00000 0.00000 1.98199 A26 1.92131 0.00000 0.00000 -0.00001 -0.00001 1.92130 A27 1.87546 0.00000 0.00000 0.00001 0.00001 1.87546 A28 1.91890 0.00000 0.00000 0.00000 0.00000 1.91890 A29 1.90377 0.00000 0.00000 0.00001 0.00001 1.90378 A30 1.85771 0.00000 0.00000 0.00000 0.00000 1.85771 A31 1.54672 0.00000 0.00000 -0.00001 -0.00001 1.54671 A32 1.87756 0.00000 0.00000 0.00002 0.00002 1.87758 A33 1.74572 0.00000 0.00000 -0.00001 -0.00001 1.74571 A34 2.20170 0.00000 0.00000 0.00001 0.00001 2.20171 A35 2.10330 0.00000 0.00000 -0.00001 -0.00001 2.10329 A36 1.86748 0.00000 0.00000 0.00000 0.00000 1.86748 A37 1.87759 0.00000 0.00000 -0.00002 -0.00002 1.87757 A38 1.54671 0.00000 0.00000 0.00000 0.00000 1.54671 A39 1.74570 0.00000 0.00000 0.00003 0.00003 1.74573 A40 2.20170 0.00000 0.00000 0.00001 0.00001 2.20171 A41 1.86748 0.00000 0.00000 0.00000 0.00000 1.86747 A42 2.10329 0.00000 0.00000 0.00000 0.00000 2.10329 A43 2.35203 0.00000 0.00000 0.00000 0.00000 2.35203 A44 1.90272 0.00000 0.00000 0.00000 0.00000 1.90272 A45 2.02839 0.00000 0.00000 0.00000 0.00000 2.02839 A46 2.35203 0.00000 0.00000 0.00000 0.00000 2.35203 A47 1.90272 0.00000 0.00000 0.00000 0.00000 1.90272 A48 2.02839 0.00000 0.00000 0.00000 0.00000 2.02839 A49 1.88433 0.00000 0.00000 0.00000 0.00000 1.88433 D1 0.01843 0.00000 0.00000 0.00003 0.00003 0.01846 D2 -2.95358 0.00000 0.00000 0.00000 0.00000 -2.95357 D3 -2.72340 0.00000 0.00000 0.00002 0.00002 -2.72338 D4 0.58778 0.00000 0.00000 0.00000 0.00000 0.58778 D5 1.82214 0.00000 0.00000 0.00003 0.00003 1.82217 D6 -1.14987 0.00000 0.00000 0.00001 0.00001 -1.14986 D7 2.96474 0.00000 0.00000 0.00007 0.00007 2.96481 D8 0.80479 0.00000 0.00000 0.00008 0.00008 0.80488 D9 -1.21141 0.00000 0.00000 0.00009 0.00009 -1.21132 D10 -0.56226 0.00000 0.00000 0.00007 0.00007 -0.56219 D11 -2.72221 0.00000 0.00000 0.00009 0.00009 -2.72212 D12 1.54477 0.00000 0.00000 0.00009 0.00009 1.54486 D13 1.19440 0.00000 0.00000 0.00008 0.00008 1.19447 D14 -0.96555 0.00000 0.00000 0.00009 0.00009 -0.96546 D15 -2.98175 0.00000 0.00000 0.00009 0.00009 -2.98166 D16 3.12727 0.00000 0.00000 0.00002 0.00002 3.12729 D17 -0.92740 0.00000 0.00000 0.00002 0.00002 -0.92738 D18 1.18026 0.00000 0.00000 0.00002 0.00002 1.18028 D19 1.00401 0.00000 0.00000 0.00002 0.00002 1.00403 D20 -3.05066 0.00000 0.00000 0.00003 0.00003 -3.05063 D21 -0.94300 0.00000 0.00000 0.00002 0.00002 -0.94297 D22 -1.10674 0.00000 0.00000 0.00001 0.00001 -1.10673 D23 1.12178 0.00000 0.00000 0.00002 0.00002 1.12179 D24 -3.05375 0.00000 0.00000 0.00001 0.00001 -3.05373 D25 2.97277 0.00000 0.00000 -0.00005 -0.00005 2.97272 D26 0.00002 0.00000 0.00000 -0.00003 -0.00003 0.00000 D27 0.00005 0.00000 0.00000 -0.00007 -0.00007 -0.00002 D28 -2.97269 0.00000 0.00000 -0.00005 -0.00005 -2.97274 D29 2.95358 0.00000 0.00000 -0.00001 -0.00001 2.95358 D30 -0.58778 0.00000 0.00000 -0.00001 -0.00001 -0.58779 D31 1.14986 0.00000 0.00000 0.00000 0.00000 1.14986 D32 -0.01846 0.00000 0.00000 0.00002 0.00002 -0.01844 D33 2.72337 0.00000 0.00000 0.00001 0.00001 2.72339 D34 -1.82218 0.00000 0.00000 0.00002 0.00002 -1.82215 D35 2.72209 0.00000 0.00000 0.00008 0.00008 2.72217 D36 -1.54490 0.00000 0.00000 0.00008 0.00008 -1.54482 D37 0.56215 0.00000 0.00000 0.00008 0.00008 0.56223 D38 -0.80491 0.00000 0.00000 0.00007 0.00007 -0.80485 D39 1.21129 0.00000 0.00000 0.00007 0.00007 1.21135 D40 -2.96485 0.00000 0.00000 0.00007 0.00007 -2.96478 D41 0.96542 0.00000 0.00000 0.00008 0.00008 0.96550 D42 2.98162 0.00000 0.00000 0.00008 0.00008 2.98170 D43 -1.19452 0.00000 0.00000 0.00008 0.00008 -1.19444 D44 3.05064 0.00000 0.00000 0.00002 0.00002 3.05066 D45 -1.00403 0.00000 0.00000 0.00003 0.00003 -1.00400 D46 0.94297 0.00000 0.00000 0.00004 0.00004 0.94301 D47 0.92738 0.00000 0.00000 0.00003 0.00003 0.92741 D48 -3.12730 0.00000 0.00000 0.00004 0.00004 -3.12726 D49 -1.18029 0.00000 0.00000 0.00004 0.00004 -1.18025 D50 -1.12178 0.00000 0.00000 0.00001 0.00001 -1.12177 D51 1.10673 0.00000 0.00000 0.00002 0.00002 1.10675 D52 3.05373 0.00000 0.00000 0.00002 0.00002 3.05376 D53 0.00008 0.00000 0.00000 -0.00011 -0.00011 -0.00003 D54 2.16134 0.00000 0.00000 -0.00013 -0.00013 2.16121 D55 -2.09094 0.00000 0.00000 -0.00013 -0.00013 -2.09106 D56 -2.16117 0.00000 0.00000 -0.00011 -0.00011 -2.16128 D57 0.00010 0.00000 0.00000 -0.00013 -0.00013 -0.00003 D58 2.03100 0.00000 0.00000 -0.00013 -0.00013 2.03087 D59 2.09112 0.00000 0.00000 -0.00012 -0.00012 2.09100 D60 -2.03080 0.00000 0.00000 -0.00014 -0.00014 -2.03094 D61 0.00010 0.00000 0.00000 -0.00013 -0.00013 -0.00003 D62 0.00001 0.00000 0.00000 -0.00003 -0.00003 -0.00002 D63 -1.77228 0.00000 0.00000 -0.00001 -0.00001 -1.77229 D64 1.86265 0.00000 0.00000 -0.00001 -0.00001 1.86265 D65 1.77228 0.00000 0.00000 -0.00002 -0.00002 1.77226 D66 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D67 -2.64826 0.00000 0.00000 0.00000 0.00000 -2.64826 D68 -1.86264 0.00000 0.00000 -0.00003 -0.00003 -1.86267 D69 2.64826 0.00000 0.00000 -0.00002 -0.00002 2.64824 D70 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 D71 1.20254 0.00000 0.00000 -0.00001 -0.00001 1.20253 D72 -1.94921 0.00000 0.00000 0.00000 0.00000 -1.94921 D73 -0.44409 0.00000 0.00000 0.00001 0.00001 -0.44408 D74 2.68734 0.00000 0.00000 0.00002 0.00002 2.68736 D75 -3.12579 0.00000 0.00000 0.00001 0.00001 -3.12578 D76 0.00564 0.00000 0.00000 0.00002 0.00002 0.00567 D77 -1.20250 0.00000 0.00000 -0.00003 -0.00003 -1.20254 D78 1.94923 0.00000 0.00000 -0.00002 -0.00002 1.94921 D79 3.12580 0.00000 0.00000 -0.00002 -0.00002 3.12577 D80 -0.00565 0.00000 0.00000 -0.00001 -0.00001 -0.00566 D81 0.44411 0.00000 0.00000 -0.00002 -0.00002 0.44409 D82 -2.68734 0.00000 0.00000 0.00000 0.00000 -2.68735 D83 -0.00918 0.00000 0.00000 -0.00003 -0.00003 -0.00921 D84 3.12437 0.00000 0.00000 -0.00002 -0.00002 3.12435 D85 0.00918 0.00000 0.00000 0.00002 0.00002 0.00921 D86 -3.12438 0.00000 0.00000 0.00003 0.00003 -3.12434 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000232 0.001800 YES RMS Displacement 0.000044 0.001200 YES Predicted change in Energy=-5.345965D-10 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) 1.4905 -DE/DX = 0.0 ! ! 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) 1.4905 -DE/DX = 0.0 ! ! 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) 119.9731 -DE/DX = 0.0 ! ! A2 A(2,1,12) 116.2572 -DE/DX = 0.0 ! ! A3 A(2,1,17) 98.0385 -DE/DX = 0.0 ! ! A4 A(3,1,12) 119.921 -DE/DX = 0.0 ! ! A5 A(3,1,17) 96.7498 -DE/DX = 0.0 ! ! A6 A(12,1,17) 94.8369 -DE/DX = 0.0 ! ! A7 A(1,3,4) 120.7315 -DE/DX = 0.0 ! ! A8 A(1,3,5) 118.2164 -DE/DX = 0.0 ! ! A9 A(4,3,5) 120.3281 -DE/DX = 0.0 ! ! A10 A(3,5,6) 120.3286 -DE/DX = 0.0 ! ! A11 A(3,5,7) 118.2161 -DE/DX = 0.0 ! ! A12 A(6,5,7) 120.7315 -DE/DX = 0.0 ! ! A13 A(5,7,8) 119.9728 -DE/DX = 0.0 ! ! A14 A(5,7,9) 119.922 -DE/DX = 0.0 ! ! A15 A(5,7,15) 96.7508 -DE/DX = 0.0 ! ! A16 A(8,7,9) 116.2566 -DE/DX = 0.0 ! ! A17 A(8,7,15) 98.0388 -DE/DX = 0.0 ! ! A18 A(9,7,15) 94.8354 -DE/DX = 0.0 ! ! A19 A(7,9,10) 110.0825 -DE/DX = 0.0 ! ! A20 A(7,9,11) 107.4565 -DE/DX = 0.0 ! ! A21 A(7,9,12) 113.56 -DE/DX = 0.0 ! ! A22 A(10,9,11) 106.4385 -DE/DX = 0.0 ! ! A23 A(10,9,12) 109.9448 -DE/DX = 0.0 ! ! A24 A(11,9,12) 109.0779 -DE/DX = 0.0 ! ! A25 A(1,12,9) 113.5599 -DE/DX = 0.0 ! ! A26 A(1,12,13) 110.0832 -DE/DX = 0.0 ! ! A27 A(1,12,14) 107.4557 -DE/DX = 0.0 ! ! A28 A(9,12,13) 109.9449 -DE/DX = 0.0 ! ! A29 A(9,12,14) 109.0779 -DE/DX = 0.0 ! ! A30 A(13,12,14) 106.4388 -DE/DX = 0.0 ! ! A31 A(7,15,16) 88.6204 -DE/DX = 0.0 ! ! A32 A(7,15,17) 107.576 -DE/DX = 0.0 ! ! A33 A(7,15,19) 100.0224 -DE/DX = 0.0 ! ! A34 A(16,15,17) 126.1482 -DE/DX = 0.0 ! ! A35 A(16,15,19) 120.5101 -DE/DX = 0.0 ! ! A36 A(17,15,19) 106.9984 -DE/DX = 0.0 ! ! A37 A(1,17,15) 107.5779 -DE/DX = 0.0 ! ! A38 A(1,17,18) 88.6198 -DE/DX = 0.0 ! ! A39 A(1,17,20) 100.0213 -DE/DX = 0.0 ! ! A40 A(15,17,18) 126.1482 -DE/DX = 0.0 ! ! A41 A(15,17,20) 106.9986 -DE/DX = 0.0 ! ! A42 A(18,17,20) 120.5098 -DE/DX = 0.0 ! ! A43 A(15,19,21) 134.7615 -DE/DX = 0.0 ! ! A44 A(15,19,23) 109.018 -DE/DX = 0.0 ! ! A45 A(21,19,23) 116.2183 -DE/DX = 0.0 ! ! A46 A(17,20,22) 134.7616 -DE/DX = 0.0 ! ! A47 A(17,20,23) 109.0179 -DE/DX = 0.0 ! ! A48 A(22,20,23) 116.2184 -DE/DX = 0.0 ! ! A49 A(19,23,20) 107.9643 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 1.056 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -169.2275 -DE/DX = 0.0 ! ! D3 D(12,1,3,4) -156.0392 -DE/DX = 0.0 ! ! D4 D(12,1,3,5) 33.6773 -DE/DX = 0.0 ! ! D5 D(17,1,3,4) 104.4009 -DE/DX = 0.0 ! ! D6 D(17,1,3,5) -65.8826 -DE/DX = 0.0 ! ! D7 D(2,1,12,9) 169.8672 -DE/DX = 0.0 ! ! D8 D(2,1,12,13) 46.1113 -DE/DX = 0.0 ! ! D9 D(2,1,12,14) -69.4086 -DE/DX = 0.0 ! ! D10 D(3,1,12,9) -32.2152 -DE/DX = 0.0 ! ! D11 D(3,1,12,13) -155.9712 -DE/DX = 0.0 ! ! D12 D(3,1,12,14) 88.509 -DE/DX = 0.0 ! ! D13 D(17,1,12,9) 68.4339 -DE/DX = 0.0 ! ! D14 D(17,1,12,13) -55.3221 -DE/DX = 0.0 ! ! D15 D(17,1,12,14) -170.8419 -DE/DX = 0.0 ! ! D16 D(2,1,17,15) 179.1795 -DE/DX = 0.0 ! ! D17 D(2,1,17,18) -53.1358 -DE/DX = 0.0 ! ! D18 D(2,1,17,20) 67.6242 -DE/DX = 0.0 ! ! D19 D(3,1,17,15) 57.5256 -DE/DX = 0.0 ! ! D20 D(3,1,17,18) -174.7898 -DE/DX = 0.0 ! ! D21 D(3,1,17,20) -54.0298 -DE/DX = 0.0 ! ! D22 D(12,1,17,15) -63.4115 -DE/DX = 0.0 ! ! D23 D(12,1,17,18) 64.2731 -DE/DX = 0.0 ! ! D24 D(12,1,17,20) -174.9669 -DE/DX = 0.0 ! ! D25 D(1,3,5,6) 170.3271 -DE/DX = 0.0 ! ! D26 D(1,3,5,7) 0.0014 -DE/DX = 0.0 ! ! D27 D(4,3,5,6) 0.0029 -DE/DX = 0.0 ! ! D28 D(4,3,5,7) -170.3228 -DE/DX = 0.0 ! ! D29 D(3,5,7,8) 169.2277 -DE/DX = 0.0 ! ! D30 D(3,5,7,9) -33.6771 -DE/DX = 0.0 ! ! D31 D(3,5,7,15) 65.8819 -DE/DX = 0.0 ! ! D32 D(6,5,7,8) -1.0575 -DE/DX = 0.0 ! ! D33 D(6,5,7,9) 156.0378 -DE/DX = 0.0 ! ! D34 D(6,5,7,15) -104.4032 -DE/DX = 0.0 ! ! D35 D(5,7,9,10) 155.9642 -DE/DX = 0.0 ! ! D36 D(5,7,9,11) -88.5161 -DE/DX = 0.0 ! ! D37 D(5,7,9,12) 32.2088 -DE/DX = 0.0 ! ! D38 D(8,7,9,10) -46.1181 -DE/DX = 0.0 ! ! D39 D(8,7,9,11) 69.4016 -DE/DX = 0.0 ! ! D40 D(8,7,9,12) -169.8735 -DE/DX = 0.0 ! ! D41 D(15,7,9,10) 55.3147 -DE/DX = 0.0 ! ! D42 D(15,7,9,11) 170.8344 -DE/DX = 0.0 ! ! D43 D(15,7,9,12) -68.4407 -DE/DX = 0.0 ! ! D44 D(5,7,15,16) 174.7886 -DE/DX = 0.0 ! ! D45 D(5,7,15,17) -57.5269 -DE/DX = 0.0 ! ! D46 D(5,7,15,19) 54.0281 -DE/DX = 0.0 ! ! D47 D(8,7,15,16) 53.1348 -DE/DX = 0.0 ! ! D48 D(8,7,15,17) -179.1808 -DE/DX = 0.0 ! ! D49 D(8,7,15,19) -67.6258 -DE/DX = 0.0 ! ! D50 D(9,7,15,16) -64.2734 -DE/DX = 0.0 ! ! D51 D(9,7,15,17) 63.4111 -DE/DX = 0.0 ! ! D52 D(9,7,15,19) 174.9661 -DE/DX = 0.0 ! ! D53 D(7,9,12,1) 0.0046 -DE/DX = 0.0 ! ! D54 D(7,9,12,13) 123.8358 -DE/DX = 0.0 ! ! D55 D(7,9,12,14) -119.802 -DE/DX = 0.0 ! ! D56 D(10,9,12,1) -123.8258 -DE/DX = 0.0 ! ! D57 D(10,9,12,13) 0.0055 -DE/DX = 0.0 ! ! D58 D(10,9,12,14) 116.3677 -DE/DX = 0.0 ! ! D59 D(11,9,12,1) 119.8123 -DE/DX = 0.0 ! ! D60 D(11,9,12,13) -116.3565 -DE/DX = 0.0 ! ! D61 D(11,9,12,14) 0.0058 -DE/DX = 0.0 ! ! D62 D(7,15,17,1) 0.0007 -DE/DX = 0.0 ! ! D63 D(7,15,17,18) -101.5439 -DE/DX = 0.0 ! ! D64 D(7,15,17,20) 106.7223 -DE/DX = 0.0 ! ! D65 D(16,15,17,1) 101.5444 -DE/DX = 0.0 ! ! D66 D(16,15,17,18) -0.0001 -DE/DX = 0.0 ! ! D67 D(16,15,17,20) -151.734 -DE/DX = 0.0 ! ! D68 D(19,15,17,1) -106.7214 -DE/DX = 0.0 ! ! D69 D(19,15,17,18) 151.7341 -DE/DX = 0.0 ! ! D70 D(19,15,17,20) 0.0002 -DE/DX = 0.0 ! ! D71 D(7,15,19,21) 68.9007 -DE/DX = 0.0 ! ! D72 D(7,15,19,23) -111.6815 -DE/DX = 0.0 ! ! D73 D(16,15,19,21) -25.4446 -DE/DX = 0.0 ! ! D74 D(16,15,19,23) 153.9732 -DE/DX = 0.0 ! ! D75 D(17,15,19,21) -179.0944 -DE/DX = 0.0 ! ! D76 D(17,15,19,23) 0.3234 -DE/DX = 0.0 ! ! D77 D(1,17,20,22) -68.8984 -DE/DX = 0.0 ! ! D78 D(1,17,20,23) 111.6829 -DE/DX = 0.0 ! ! D79 D(15,17,20,22) 179.095 -DE/DX = 0.0 ! ! D80 D(15,17,20,23) -0.3237 -DE/DX = 0.0 ! ! D81 D(18,17,20,22) 25.4453 -DE/DX = 0.0 ! ! D82 D(18,17,20,23) -153.9734 -DE/DX = 0.0 ! ! D83 D(15,19,23,20) -0.5261 -DE/DX = 0.0 ! ! D84 D(21,19,23,20) 179.0131 -DE/DX = 0.0 ! ! D85 D(17,20,23,19) 0.5263 -DE/DX = 0.0 ! ! D86 D(22,20,23,19) -179.0137 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.205056 1.400143 -0.260188 2 1 0 1.072806 2.491173 -0.174320 3 6 0 0.800950 0.739083 -1.417899 4 1 0 0.364353 1.296486 -2.260557 5 6 0 0.770487 -0.657762 -1.404571 6 1 0 0.309702 -1.211583 -2.236646 7 6 0 1.145847 -1.313601 -0.234286 8 1 0 0.966197 -2.395993 -0.127687 9 6 0 2.207311 -0.732509 0.635936 10 1 0 2.088063 -1.102809 1.688793 11 1 0 3.197018 -1.125812 0.269969 12 6 0 2.240569 0.790025 0.621357 13 1 0 2.138143 1.185261 1.666892 14 1 0 3.246315 1.132663 0.248242 15 6 0 -0.495140 -0.612957 0.987270 16 1 0 -0.135973 -1.257984 1.793145 17 6 0 -0.464401 0.795130 0.973834 18 1 0 -0.077096 1.439123 1.767410 19 6 0 -1.646099 -1.031411 0.139924 20 6 0 -1.596359 1.247174 0.118186 21 8 0 -2.133574 -2.104071 -0.178752 22 8 0 -2.036691 2.333812 -0.221098 23 8 0 -2.280760 0.117496 -0.372319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102366 0.000000 3 C 1.393054 2.165691 0.000000 4 H 2.172327 2.506306 1.100631 0.000000 5 C 2.394460 3.394217 1.397240 2.171806 0.000000 6 H 3.395462 4.306498 2.171813 2.508778 1.100632 7 C 2.714513 3.805947 2.394452 3.395447 1.393049 8 H 3.805951 4.888551 3.394209 4.306478 2.165683 9 C 2.521063 3.512228 2.891656 3.987855 2.496742 10 H 3.292871 4.173565 3.834157 4.932055 3.391604 11 H 3.260281 4.218087 3.473885 4.505007 2.985165 12 C 1.490520 2.211488 2.496730 3.475934 2.891645 13 H 2.151851 2.496080 3.391622 4.310866 3.834202 14 H 2.120562 2.597740 2.985087 3.824476 3.473778 15 C 2.915372 3.666521 3.048393 3.864335 2.706423 16 H 3.616653 4.403208 3.895754 4.817483 3.377473 17 C 2.162392 2.560825 2.706407 3.376311 3.048385 18 H 2.399289 2.489860 3.377457 4.054595 3.895740 19 C 3.768505 4.460918 3.398457 3.901708 2.892226 20 C 2.830989 2.959313 2.892197 3.083057 3.398461 21 O 4.840724 5.603317 4.269712 4.705033 3.468143 22 O 3.373750 3.113827 3.468097 3.316692 4.269704 23 O 3.716002 4.113387 3.313086 3.457178 3.313107 6 7 8 9 10 6 H 0.000000 7 C 2.172324 0.000000 8 H 2.506296 1.102366 0.000000 9 C 3.475940 1.490524 2.211484 0.000000 10 H 4.310856 2.151846 2.496099 1.122430 0.000000 11 H 3.824536 2.120576 2.597702 1.126117 1.800937 12 C 3.987839 2.521068 3.512236 1.522967 2.178416 13 H 4.932107 3.292939 4.173650 2.178417 2.288723 14 H 4.504870 3.260216 4.218018 2.169955 2.900701 15 C 3.376353 2.162392 2.560830 2.727814 2.721218 16 H 4.054626 2.399298 2.489867 2.665752 2.231884 17 C 3.864364 2.915338 3.666500 3.096111 3.260124 18 H 4.817501 3.616609 4.403177 3.348841 3.339987 19 C 3.083132 2.831011 2.959356 3.896683 4.043274 20 C 3.901768 3.768487 4.460920 4.319157 4.643726 21 O 3.316784 3.373800 3.113905 4.624736 4.723608 22 O 4.705084 4.840696 5.603312 5.305505 5.698389 23 O 3.457261 3.716009 4.113417 4.677806 4.982363 11 12 13 14 15 11 H 0.000000 12 C 2.169954 0.000000 13 H 2.900633 1.122429 0.000000 14 H 2.259117 1.126118 1.800939 0.000000 15 C 3.795994 3.096184 3.260316 4.194263 0.000000 16 H 3.666929 3.348937 3.340208 4.420610 1.092929 17 C 4.194214 2.727843 2.721355 3.796028 1.408487 18 H 4.420525 2.665771 2.232002 3.666995 2.234818 19 C 4.845783 4.319212 4.643895 5.350763 1.489230 20 C 5.350754 3.896689 4.043369 4.845774 2.329824 21 O 5.438157 5.305572 5.698568 6.293010 2.503496 22 O 6.293000 4.624712 4.723655 5.438124 3.538358 23 O 5.653707 4.677831 4.982491 5.653691 2.360187 16 17 18 19 20 16 H 0.000000 17 C 2.234818 0.000000 18 H 2.697872 1.092930 0.000000 19 C 2.250546 2.329821 3.348734 0.000000 20 C 3.348736 1.489230 2.250543 2.279231 0.000000 21 O 2.931664 3.538355 4.535512 1.220568 3.406995 22 O 4.535515 2.503497 2.931662 3.406996 1.220568 23 O 3.343843 2.360185 3.343841 1.408962 1.408962 21 22 23 21 O 0.000000 22 O 4.439142 0.000000 23 O 2.234836 2.234836 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 1.303484 -1.357244 0.296924 2 1 0 1.153409 -2.444262 0.191668 3 6 0 0.846097 -0.698611 1.436046 4 1 0 0.348976 -1.254382 2.245600 5 6 0 0.846095 0.698629 1.436055 6 1 0 0.349017 1.254397 2.245638 7 6 0 1.303454 1.357269 0.296932 8 1 0 1.153375 2.444289 0.191695 9 6 0 2.401701 0.761508 -0.515831 10 1 0 2.352459 1.144351 -1.569802 11 1 0 3.376288 1.129629 -0.088272 12 6 0 2.401753 -0.761460 -0.515785 13 1 0 2.352639 -1.144371 -1.569737 14 1 0 3.376324 -1.129488 -0.088106 15 6 0 -0.277336 0.704260 -1.026179 16 1 0 0.142201 1.348965 -1.802605 17 6 0 -0.277303 -0.704227 -1.026185 18 1 0 0.142262 -1.348906 -1.802619 19 6 0 -1.467006 1.139599 -0.243254 20 6 0 -1.466955 -1.139632 -0.243269 21 8 0 -1.949525 2.219541 0.057887 22 8 0 -1.949419 -2.219601 0.057867 23 8 0 -2.154912 -0.000035 0.218474 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578014 0.8580991 0.6509542 ********************************************************************** 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 -- -1.55276 -1.45886 -1.44114 -1.36646 -1.22986 Alpha occ. eigenvalues -- -1.19320 -1.18303 -0.96999 -0.89294 -0.87034 Alpha occ. eigenvalues -- -0.83218 -0.81049 -0.68080 -0.66068 -0.64852 Alpha occ. eigenvalues -- -0.64367 -0.62922 -0.60027 -0.58563 -0.57162 Alpha occ. eigenvalues -- -0.55237 -0.54617 -0.54053 -0.52975 -0.52506 Alpha occ. eigenvalues -- -0.48001 -0.47292 -0.45832 -0.45296 -0.44566 Alpha occ. eigenvalues -- -0.42901 -0.42334 -0.36843 -0.34505 Alpha virt. eigenvalues -- -0.03570 -0.02014 0.02872 0.05602 0.06850 Alpha virt. eigenvalues -- 0.06914 0.09391 0.10660 0.11413 0.11629 Alpha virt. eigenvalues -- 0.11753 0.12817 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 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.55276 -1.45886 -1.44114 -1.36646 -1.22986 1 1 C 1S 0.16412 0.32432 0.02866 0.04226 -0.06692 2 1PX -0.01292 0.02511 -0.00933 0.00834 -0.04831 3 1PY 0.04563 0.09020 -0.00091 0.00723 -0.02182 4 1PZ 0.00173 0.01981 -0.00137 0.00709 -0.04770 5 2 H 1S 0.04767 0.08509 0.01462 0.01425 -0.00935 6 3 C 1S 0.15970 0.31984 0.01524 0.04305 -0.13542 7 1PX 0.00402 0.03968 -0.00257 0.00820 -0.02624 8 1PY 0.02423 0.05079 -0.00943 0.00437 -0.02792 9 1PZ -0.04882 -0.08106 -0.00689 -0.00718 0.00023 10 4 H 1S 0.04280 0.07927 0.00770 0.01248 -0.04090 11 5 C 1S 0.15970 0.31984 -0.01525 0.04305 -0.13541 12 1PX 0.00402 0.03968 0.00257 0.00820 -0.02623 13 1PY -0.02423 -0.05079 -0.00943 -0.00437 0.02792 14 1PZ -0.04882 -0.08107 0.00689 -0.00718 0.00023 15 6 H 1S 0.04279 0.07927 -0.00770 0.01247 -0.04090 16 7 C 1S 0.16412 0.32432 -0.02867 0.04226 -0.06690 17 1PX -0.01292 0.02511 0.00933 0.00834 -0.04831 18 1PY -0.04563 -0.09020 -0.00090 -0.00723 0.02181 19 1PZ 0.00173 0.01981 0.00137 0.00709 -0.04770 20 8 H 1S 0.04767 0.08509 -0.01462 0.01425 -0.00934 21 9 C 1S 0.13038 0.31737 -0.00884 0.04588 -0.10831 22 1PX -0.03398 -0.05781 0.00423 -0.00406 -0.00983 23 1PY -0.01793 -0.04587 -0.00463 -0.00617 0.01943 24 1PZ 0.01922 0.04784 -0.00167 0.00799 -0.02794 25 10 H 1S 0.04218 0.09584 -0.00403 0.01255 -0.01955 26 11 H 1S 0.03755 0.09895 -0.00272 0.01603 -0.04617 27 12 C 1S 0.13038 0.31737 0.00883 0.04588 -0.10833 28 1PX -0.03398 -0.05781 -0.00423 -0.00406 -0.00983 29 1PY 0.01793 0.04587 -0.00463 0.00617 -0.01943 30 1PZ 0.01922 0.04783 0.00166 0.00799 -0.02794 31 13 H 1S 0.04217 0.09584 0.00402 0.01255 -0.01956 32 14 H 1S 0.03755 0.09895 0.00272 0.01603 -0.04618 33 15 C 1S 0.27778 0.05449 -0.06804 -0.09187 0.49034 34 1PX -0.05579 0.06935 0.03331 0.02351 -0.04159 35 1PY -0.05363 -0.01290 -0.04522 0.05778 -0.11867 36 1PZ 0.05678 0.00641 -0.02264 -0.00698 -0.00509 37 16 H 1S 0.07382 0.03184 -0.02617 -0.01335 0.15279 38 17 C 1S 0.27778 0.05449 0.06803 -0.09187 0.49034 39 1PX -0.05579 0.06935 -0.03331 0.02351 -0.04159 40 1PY 0.05362 0.01290 -0.04522 -0.05777 0.11867 41 1PZ 0.05678 0.00641 0.02264 -0.00698 -0.00509 42 18 H 1S 0.07382 0.03185 0.02617 -0.01335 0.15279 43 19 C 1S 0.36850 -0.16734 -0.33429 0.06017 0.08397 44 1PX -0.02040 0.07763 0.07758 -0.04097 0.17730 45 1PY -0.06970 0.00009 -0.17617 0.29544 0.00658 46 1PZ 0.02057 -0.03354 -0.04936 0.02626 -0.12623 47 20 C 1S 0.36851 -0.16733 0.33429 0.06017 0.08396 48 1PX -0.02040 0.07763 -0.07757 -0.04096 0.17730 49 1PY 0.06970 -0.00009 -0.17617 -0.29544 -0.00657 50 1PZ 0.02057 -0.03353 0.04936 0.02626 -0.12623 51 21 O 1S 0.21634 -0.18758 -0.54583 0.51076 -0.06534 52 1PX 0.03652 -0.01657 -0.07297 0.06202 0.02905 53 1PY -0.09321 0.06583 0.15915 -0.10020 0.01950 54 1PZ -0.02105 0.01400 0.04516 -0.03822 -0.02206 55 22 O 1S 0.21635 -0.18756 0.54584 0.51076 -0.06533 56 1PX 0.03651 -0.01656 0.07297 0.06201 0.02905 57 1PY 0.09321 -0.06583 0.15915 0.10020 -0.01950 58 1PZ -0.02105 0.01400 -0.04516 -0.03822 -0.02206 59 23 O 1S 0.47890 -0.30213 0.00000 -0.45840 -0.47563 60 1PX 0.12402 -0.04808 0.00000 -0.09048 0.01488 61 1PY 0.00000 0.00000 -0.12204 0.00000 0.00000 62 1PZ -0.08048 0.03869 0.00000 0.06069 -0.01316 6 7 8 9 10 O O O O O Eigenvalues -- -1.19320 -1.18303 -0.96999 -0.89294 -0.87034 1 1 C 1S -0.02463 0.48245 0.07961 -0.05916 0.39290 2 1PX 0.12514 0.01796 0.06530 0.18037 -0.01948 3 1PY -0.01754 0.00556 0.00328 -0.00665 -0.10805 4 1PZ -0.16054 0.02122 0.02528 -0.24531 -0.02039 5 2 H 1S -0.00244 0.18220 0.02049 -0.01985 0.22290 6 3 C 1S -0.42174 0.24261 0.04284 -0.32077 -0.20724 7 1PX 0.02538 0.03661 0.02533 0.01043 0.07525 8 1PY -0.09729 -0.14496 -0.02595 0.18556 -0.21846 9 1PZ -0.00609 -0.09303 -0.00679 0.02517 -0.19208 10 4 H 1S -0.14688 0.08761 0.01447 -0.17199 -0.12015 11 5 C 1S -0.42177 -0.24257 -0.04283 0.32077 -0.20724 12 1PX 0.02537 -0.03661 -0.02533 -0.01043 0.07524 13 1PY 0.09728 -0.14497 -0.02596 0.18557 0.21847 14 1PZ -0.00608 0.09303 0.00679 -0.02516 -0.19207 15 6 H 1S -0.14689 -0.08759 -0.01447 0.17199 -0.12014 16 7 C 1S -0.02468 -0.48245 -0.07961 0.05916 0.39290 17 1PX 0.12513 -0.01798 -0.06530 -0.18036 -0.01948 18 1PY 0.01754 0.00555 0.00328 -0.00665 0.10805 19 1PZ -0.16055 -0.02120 -0.02528 0.24532 -0.02039 20 8 H 1S -0.00246 -0.18220 -0.02049 0.01985 0.22290 21 9 C 1S 0.43052 -0.25085 -0.09326 -0.36451 -0.17864 22 1PX 0.02293 0.07079 0.00284 -0.00801 -0.16330 23 1PY -0.08283 -0.12603 -0.04525 -0.17109 0.16087 24 1PZ -0.03282 -0.05421 -0.02078 0.02558 0.09820 25 10 H 1S 0.16477 -0.09443 -0.03007 -0.19093 -0.08803 26 11 H 1S 0.15308 -0.09461 -0.04621 -0.17206 -0.10045 27 12 C 1S 0.43055 0.25080 0.09326 0.36452 -0.17864 28 1PX 0.02291 -0.07079 -0.00284 0.00803 -0.16329 29 1PY 0.08282 -0.12604 -0.04525 -0.17109 -0.16088 30 1PZ -0.03282 0.05421 0.02078 -0.02557 0.09820 31 13 H 1S 0.16478 0.09441 0.03007 0.19093 -0.08803 32 14 H 1S 0.15309 0.09459 0.04621 0.17206 -0.10045 33 15 C 1S 0.00593 -0.10855 0.32486 -0.04767 -0.00367 34 1PX 0.01816 -0.02357 -0.09828 -0.00507 0.09292 35 1PY -0.00022 -0.06039 0.17000 -0.02702 0.03551 36 1PZ -0.02758 -0.02661 0.04124 0.02334 0.00842 37 16 H 1S 0.02201 -0.06188 0.14651 -0.04844 0.02920 38 17 C 1S 0.00594 0.10857 -0.32486 0.04767 -0.00367 39 1PX 0.01816 0.02356 0.09827 0.00505 0.09292 40 1PY 0.00022 -0.06038 0.17001 -0.02702 -0.03550 41 1PZ -0.02757 0.02661 -0.04124 -0.02333 0.00842 42 18 H 1S 0.02201 0.06188 -0.14651 0.04843 0.02920 43 19 C 1S -0.00568 -0.03548 0.37207 -0.01323 -0.06592 44 1PX -0.02299 -0.05271 0.10147 -0.00106 -0.01364 45 1PY 0.00069 0.02061 -0.11142 0.00035 0.02225 46 1PZ -0.00346 0.01639 -0.07080 0.02320 0.02954 47 20 C 1S -0.00568 0.03549 -0.37207 0.01325 -0.06593 48 1PX -0.02298 0.05272 -0.10146 0.00107 -0.01364 49 1PY -0.00069 0.02061 -0.11143 0.00036 -0.02225 50 1PZ -0.00346 -0.01639 0.07080 -0.02320 0.02954 51 21 O 1S 0.01458 0.07545 -0.30069 0.00464 0.02516 52 1PX -0.00501 -0.00995 0.05930 0.00084 -0.00561 53 1PY -0.00225 -0.00675 -0.09766 0.00154 0.01801 54 1PZ -0.00273 0.00046 -0.04011 0.01115 0.01307 55 22 O 1S 0.01458 -0.07546 0.30069 -0.00465 0.02516 56 1PX -0.00501 0.00996 -0.05930 -0.00084 -0.00561 57 1PY 0.00224 -0.00675 -0.09767 0.00154 -0.01801 58 1PZ -0.00273 -0.00046 0.04011 -0.01116 0.01306 59 23 O 1S 0.04824 -0.00001 0.00000 -0.00001 0.08953 60 1PX -0.00679 0.00000 -0.00001 0.00000 -0.04822 61 1PY 0.00000 -0.00359 0.25374 0.00010 0.00000 62 1PZ -0.00552 0.00000 0.00000 0.00000 0.04021 11 12 13 14 15 O O O O O Eigenvalues -- -0.83218 -0.81049 -0.68080 -0.66068 -0.64852 1 1 C 1S -0.01596 0.07111 0.00366 -0.02988 -0.22682 2 1PX -0.06137 0.02006 0.05235 0.03928 0.03974 3 1PY -0.01126 -0.04168 0.19060 0.27462 0.14602 4 1PZ -0.03394 0.03261 0.05926 -0.00181 0.11942 5 2 H 1S 0.01109 0.05068 -0.13221 -0.19345 -0.21882 6 3 C 1S -0.03180 -0.04139 -0.04315 -0.02453 0.22413 7 1PX -0.01393 0.01506 0.11635 0.13298 -0.04528 8 1PY 0.01779 -0.06413 0.06523 0.17252 -0.10877 9 1PZ -0.00490 -0.03590 -0.17732 -0.19754 0.12107 10 4 H 1S -0.01790 -0.01668 -0.15652 -0.20033 0.21730 11 5 C 1S 0.03180 -0.04140 -0.04318 -0.02453 -0.22413 12 1PX 0.01393 0.01506 0.11636 0.13298 0.04529 13 1PY 0.01778 0.06412 -0.06524 -0.17252 -0.10874 14 1PZ 0.00491 -0.03590 -0.17734 -0.19754 -0.12104 15 6 H 1S 0.01790 -0.01669 -0.15654 -0.20033 -0.21728 16 7 C 1S 0.01595 0.07112 0.00369 -0.02988 0.22682 17 1PX 0.06136 0.02007 0.05235 0.03928 -0.03972 18 1PY -0.01126 0.04168 -0.19059 -0.27462 0.14606 19 1PZ 0.03394 0.03260 0.05925 -0.00182 -0.11939 20 8 H 1S -0.01109 0.05068 -0.13219 -0.19345 0.21884 21 9 C 1S 0.07174 0.01728 -0.00272 -0.01916 -0.18661 22 1PX 0.01578 0.02820 -0.03341 -0.14173 -0.15532 23 1PY 0.03303 0.02089 -0.08749 -0.12471 -0.06107 24 1PZ 0.01638 0.04814 0.15788 0.11497 0.05920 25 10 H 1S 0.02033 -0.02542 -0.12981 -0.10582 -0.13092 26 11 H 1S 0.04608 0.03559 -0.00221 -0.09341 -0.17434 27 12 C 1S -0.07173 0.01726 -0.00271 -0.01916 0.18661 28 1PX -0.01578 0.02820 -0.03341 -0.14173 0.15538 29 1PY 0.03304 -0.02088 0.08750 0.12471 -0.06110 30 1PZ -0.01639 0.04813 0.15787 0.11497 -0.05914 31 13 H 1S 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0.00000 0.00000 0.00000 0.00000 0.00000 58 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 59 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 60 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 61 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 62 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PZ 1.02711 42 18 H 1S 0.00000 0.82673 43 19 C 1S 0.00000 0.00000 1.23844 44 1PX 0.00000 0.00000 0.00000 0.82392 45 1PY 0.00000 0.00000 0.00000 0.00000 0.83881 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 20 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 59 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 60 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 61 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 62 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1PZ 0.77771 47 20 C 1S 0.00000 1.23844 48 1PX 0.00000 0.00000 0.82392 49 1PY 0.00000 0.00000 0.00000 0.83881 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.77771 51 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 59 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 60 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 61 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 62 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 21 O 1S 1.91056 52 1PX 0.00000 1.60602 53 1PY 0.00000 0.00000 1.25602 54 1PZ 0.00000 0.00000 0.00000 1.49265 55 22 O 1S 0.00000 0.00000 0.00000 0.00000 1.91056 56 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 59 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 60 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 61 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 62 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 1PX 1.60605 57 1PY 0.00000 1.25600 58 1PZ 0.00000 0.00000 1.49266 59 23 O 1S 0.00000 0.00000 0.00000 1.88316 60 1PX 0.00000 0.00000 0.00000 0.00000 1.50351 61 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 62 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 61 1PY 1.18981 62 1PZ 0.00000 1.68219 Gross orbital populations: 1 1 1 C 1S 1.24654 2 1PX 0.92120 3 1PY 0.99817 4 1PZ 0.91751 5 2 H 1S 0.86128 6 3 C 1S 1.22424 7 1PX 1.01845 8 1PY 0.94648 9 1PZ 0.96118 10 4 H 1S 0.84729 11 5 C 1S 1.22424 12 1PX 1.01845 13 1PY 0.94648 14 1PZ 0.96119 15 6 H 1S 0.84728 16 7 C 1S 1.24654 17 1PX 0.92120 18 1PY 0.99817 19 1PZ 0.91751 20 8 H 1S 0.86128 21 9 C 1S 1.21283 22 1PX 0.97703 23 1PY 0.94787 24 1PZ 1.00232 25 10 H 1S 0.90990 26 11 H 1S 0.90062 27 12 C 1S 1.21282 28 1PX 0.97702 29 1PY 0.94787 30 1PZ 1.00232 31 13 H 1S 0.90990 32 14 H 1S 0.90062 33 15 C 1S 1.24874 34 1PX 0.97693 35 1PY 0.95411 36 1PZ 1.02711 37 16 H 1S 0.82673 38 17 C 1S 1.24874 39 1PX 0.97693 40 1PY 0.95411 41 1PZ 1.02711 42 18 H 1S 0.82673 43 19 C 1S 1.23844 44 1PX 0.82392 45 1PY 0.83881 46 1PZ 0.77771 47 20 C 1S 1.23844 48 1PX 0.82392 49 1PY 0.83881 50 1PZ 0.77771 51 21 O 1S 1.91056 52 1PX 1.60602 53 1PY 1.25602 54 1PZ 1.49265 55 22 O 1S 1.91056 56 1PX 1.60605 57 1PY 1.25600 58 1PZ 1.49266 59 23 O 1S 1.88316 60 1PX 1.50351 61 1PY 1.18981 62 1PZ 1.68219 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.083420 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.861275 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.150354 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.847285 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.150354 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.847285 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 4.083422 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.861277 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.140039 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.909898 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.900622 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.140041 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 0.909896 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.900622 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.206893 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.826731 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.206894 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.826732 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 3.678883 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.678883 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.265264 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.265266 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.258664 Mulliken charges: 1 1 C -0.083420 2 H 0.138725 3 C -0.150354 4 H 0.152715 5 C -0.150354 6 H 0.152715 7 C -0.083422 8 H 0.138723 9 C -0.140039 10 H 0.090102 11 H 0.099378 12 C -0.140041 13 H 0.090104 14 H 0.099378 15 C -0.206893 16 H 0.173269 17 C -0.206894 18 H 0.173268 19 C 0.321117 20 C 0.321117 21 O -0.265264 22 O -0.265266 23 O -0.258664 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.055304 3 C 0.002361 5 C 0.002361 7 C 0.055301 9 C 0.049441 12 C 0.049442 15 C -0.033624 17 C -0.033626 19 C 0.321117 20 C 0.321117 21 O -0.265264 22 O -0.265266 23 O -0.258664 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.8571 Y= 0.0001 Z= -1.9278 Tot= 6.1662 N-N= 4.686223708334D+02 E-N=-8.394481132981D+02 KE=-4.711707322954D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.552763 -1.375347 2 O -1.458862 -1.329352 3 O -1.441144 -1.216359 4 O -1.366463 -1.144875 5 O -1.229861 -1.107351 6 O -1.193201 -1.116119 7 O -1.183030 -1.103151 8 O -0.969994 -0.881480 9 O -0.892941 -0.838912 10 O -0.870344 -0.818084 11 O -0.832184 -0.756422 12 O -0.810488 -0.750106 13 O -0.680802 -0.643567 14 O -0.660682 -0.628242 15 O -0.648515 -0.641989 16 O -0.643669 -0.595300 17 O -0.629220 -0.596536 18 O -0.600269 -0.573475 19 O -0.585631 -0.525010 20 O -0.571620 -0.501759 21 O -0.552367 -0.517265 22 O -0.546171 -0.515958 23 O -0.540530 -0.510720 24 O -0.529753 -0.515294 25 O -0.525063 -0.510250 26 O -0.480013 -0.467949 27 O -0.472917 -0.496352 28 O -0.458319 -0.447348 29 O -0.452964 -0.426350 30 O -0.445664 -0.441760 31 O -0.429012 -0.393958 32 O -0.423339 -0.394598 33 O -0.368433 -0.388059 34 O -0.345052 -0.389239 35 V -0.035699 -0.295900 36 V -0.020145 -0.298246 37 V 0.028718 -0.261585 38 V 0.056022 -0.225881 39 V 0.068499 -0.247486 40 V 0.069143 -0.244416 41 V 0.093909 -0.254604 42 V 0.106600 -0.209066 43 V 0.114134 -0.243352 44 V 0.116290 -0.246623 45 V 0.117535 -0.282050 46 V 0.128174 -0.301964 47 V 0.134129 -0.287898 48 V 0.138220 -0.203859 49 V 0.141648 -0.218980 50 V 0.143222 -0.266463 51 V 0.146257 -0.265038 52 V 0.150754 -0.270578 53 V 0.152054 -0.239431 54 V 0.155404 -0.249330 55 V 0.158260 -0.245567 56 V 0.161969 -0.216413 57 V 0.175016 -0.214905 58 V 0.183429 -0.171003 59 V 0.191506 -0.191137 60 V 0.197715 -0.109578 61 V 0.229119 -0.078743 62 V 0.232482 -0.087478 Total kinetic energy from orbitals=-4.711707322954D+01 1|1| IMPERIAL COLLEGE-CHWS-274|FTS|RAM1|ZDO|C10H10O3|HW2413|03-Dec-201 5|0||# opt=(calcfc,ts,noeigen) freq ram1 scrf=check guess=tcheck geom= connectivity genchk gfprint pop=full||Title Card Required||0,1|C,1.205 0564745,1.4001434806,-0.2601877249|H,1.072805821,2.4911734038,-0.17432 01581|C,0.8009498272,0.7390827619,-1.4178989449|H,0.3643525679,1.29648 5794,-2.2605571942|C,0.7704874147,-0.6577619857,-1.4045711286|H,0.3097 015718,-1.2115833036,-2.2366459864|C,1.1458465713,-1.3136005522,-0.234 2862444|H,0.9661966148,-2.3959927683,-0.1276868901|C,2.2073109668,-0.7 325093245,0.6359363089|H,2.0880633141,-1.1028085116,1.6887933482|H,3.1 970181971,-1.125812193,0.2699691205|C,2.2405687802,0.7900250895,0.6213 56688|H,2.1381433782,1.1852613842,1.6668924274|H,3.2463154181,1.132662 6196,0.2482416713|C,-0.4951399565,-0.612957271,0.9872699233|H,-0.13597 30697,-1.2579836787,1.7931450728|C,-0.4644010823,0.7951297245,0.973833 7449|H,-0.0770960097,1.4391229018,1.7674100449|C,-1.6460991639,-1.0314 106182,0.1399238395|C,-1.5963591409,1.2471740991,0.1181861861|O,-2.133 5740774,-2.1040711727,-0.178751986|O,-2.0366908071,2.3338116008,-0.221 0981139|O,-2.2807597204,0.1174958397,-0.3723191946||Version=EM64W-G09R evD.01|State=1-A|HF=-0.0515048|RMSD=4.282e-009|RMSF=1.926e-006|Dipole= 2.2554182,-0.0407021,0.8926467|PG=C01 [X(C10H10O3)]||@ ERWIN WITH HIS PSI CAN DO CALCULATIONS QUITE A FEW. BUT ONE THING HAS NOT BEEN SEEN JUST WHAT DOES PSI REALLY MEAN. -- WALTER HUCKEL, TRANS. BY FELIX BLOCH Job cpu time: 0 days 0 hours 1 minutes 18.0 seconds. File lengths (MBytes): RWF= 38 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 03 15:36:35 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=1,24=100,25=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=3,18=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,0,1.2050564745,1.4001434806,-0.2601877249 H,0,1.072805821,2.4911734038,-0.1743201581 C,0,0.8009498272,0.7390827619,-1.4178989449 H,0,0.3643525679,1.296485794,-2.2605571942 C,0,0.7704874147,-0.6577619857,-1.4045711286 H,0,0.3097015718,-1.2115833036,-2.2366459864 C,0,1.1458465713,-1.3136005522,-0.2342862444 H,0,0.9661966148,-2.3959927683,-0.1276868901 C,0,2.2073109668,-0.7325093245,0.6359363089 H,0,2.0880633141,-1.1028085116,1.6887933482 H,0,3.1970181971,-1.125812193,0.2699691205 C,0,2.2405687802,0.7900250895,0.621356688 H,0,2.1381433782,1.1852613842,1.6668924274 H,0,3.2463154181,1.1326626196,0.2482416713 C,0,-0.4951399565,-0.612957271,0.9872699233 H,0,-0.1359730697,-1.2579836787,1.7931450728 C,0,-0.4644010823,0.7951297245,0.9738337449 H,0,-0.0770960097,1.4391229018,1.7674100449 C,0,-1.6460991639,-1.0314106182,0.1399238395 C,0,-1.5963591409,1.2471740991,0.1181861861 O,0,-2.1335740774,-2.1040711727,-0.178751986 O,0,-2.0366908071,2.3338116008,-0.2210981139 O,0,-2.2807597204,0.1174958397,-0.3723191946 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) 1.4905 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) 1.4905 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) 119.9731 calculate D2E/DX2 analytically ! ! A2 A(2,1,12) 116.2572 calculate D2E/DX2 analytically ! ! A3 A(2,1,17) 98.0385 calculate D2E/DX2 analytically ! ! A4 A(3,1,12) 119.921 calculate D2E/DX2 analytically ! ! A5 A(3,1,17) 96.7498 calculate D2E/DX2 analytically ! ! A6 A(12,1,17) 94.8369 calculate D2E/DX2 analytically ! ! A7 A(1,3,4) 120.7315 calculate D2E/DX2 analytically ! ! A8 A(1,3,5) 118.2164 calculate D2E/DX2 analytically ! ! A9 A(4,3,5) 120.3281 calculate D2E/DX2 analytically ! ! A10 A(3,5,6) 120.3286 calculate D2E/DX2 analytically ! ! A11 A(3,5,7) 118.2161 calculate D2E/DX2 analytically ! ! A12 A(6,5,7) 120.7315 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 119.9728 calculate D2E/DX2 analytically ! ! A14 A(5,7,9) 119.922 calculate D2E/DX2 analytically ! ! A15 A(5,7,15) 96.7508 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 116.2566 calculate D2E/DX2 analytically ! ! A17 A(8,7,15) 98.0388 calculate D2E/DX2 analytically ! ! A18 A(9,7,15) 94.8354 calculate D2E/DX2 analytically ! ! A19 A(7,9,10) 110.0825 calculate D2E/DX2 analytically ! ! A20 A(7,9,11) 107.4565 calculate D2E/DX2 analytically ! ! A21 A(7,9,12) 113.56 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 106.4385 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 109.9448 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 109.0779 calculate D2E/DX2 analytically ! ! A25 A(1,12,9) 113.5599 calculate D2E/DX2 analytically ! ! A26 A(1,12,13) 110.0832 calculate D2E/DX2 analytically ! ! A27 A(1,12,14) 107.4557 calculate D2E/DX2 analytically ! ! A28 A(9,12,13) 109.9449 calculate D2E/DX2 analytically ! ! A29 A(9,12,14) 109.0779 calculate D2E/DX2 analytically ! ! A30 A(13,12,14) 106.4388 calculate D2E/DX2 analytically ! ! A31 A(7,15,16) 88.6204 calculate D2E/DX2 analytically ! ! A32 A(7,15,17) 107.576 calculate D2E/DX2 analytically ! ! A33 A(7,15,19) 100.0224 calculate D2E/DX2 analytically ! ! A34 A(16,15,17) 126.1482 calculate D2E/DX2 analytically ! ! A35 A(16,15,19) 120.5101 calculate D2E/DX2 analytically ! ! A36 A(17,15,19) 106.9984 calculate D2E/DX2 analytically ! ! A37 A(1,17,15) 107.5779 calculate D2E/DX2 analytically ! ! A38 A(1,17,18) 88.6198 calculate D2E/DX2 analytically ! ! A39 A(1,17,20) 100.0213 calculate D2E/DX2 analytically ! ! A40 A(15,17,18) 126.1482 calculate D2E/DX2 analytically ! ! A41 A(15,17,20) 106.9986 calculate D2E/DX2 analytically ! ! A42 A(18,17,20) 120.5098 calculate D2E/DX2 analytically ! ! A43 A(15,19,21) 134.7615 calculate D2E/DX2 analytically ! ! A44 A(15,19,23) 109.018 calculate D2E/DX2 analytically ! ! A45 A(21,19,23) 116.2183 calculate D2E/DX2 analytically ! ! A46 A(17,20,22) 134.7616 calculate D2E/DX2 analytically ! ! A47 A(17,20,23) 109.0179 calculate D2E/DX2 analytically ! ! A48 A(22,20,23) 116.2184 calculate D2E/DX2 analytically ! ! A49 A(19,23,20) 107.9643 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 1.056 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) -169.2275 calculate D2E/DX2 analytically ! ! D3 D(12,1,3,4) -156.0392 calculate D2E/DX2 analytically ! ! D4 D(12,1,3,5) 33.6773 calculate D2E/DX2 analytically ! ! D5 D(17,1,3,4) 104.4009 calculate D2E/DX2 analytically ! ! D6 D(17,1,3,5) -65.8826 calculate D2E/DX2 analytically ! ! D7 D(2,1,12,9) 169.8672 calculate D2E/DX2 analytically ! ! D8 D(2,1,12,13) 46.1113 calculate D2E/DX2 analytically ! ! D9 D(2,1,12,14) -69.4086 calculate D2E/DX2 analytically ! ! D10 D(3,1,12,9) -32.2152 calculate D2E/DX2 analytically ! ! D11 D(3,1,12,13) -155.9712 calculate D2E/DX2 analytically ! ! D12 D(3,1,12,14) 88.509 calculate D2E/DX2 analytically ! ! D13 D(17,1,12,9) 68.4339 calculate D2E/DX2 analytically ! ! D14 D(17,1,12,13) -55.3221 calculate D2E/DX2 analytically ! ! D15 D(17,1,12,14) -170.8419 calculate D2E/DX2 analytically ! ! D16 D(2,1,17,15) 179.1795 calculate D2E/DX2 analytically ! ! D17 D(2,1,17,18) -53.1358 calculate D2E/DX2 analytically ! ! D18 D(2,1,17,20) 67.6242 calculate D2E/DX2 analytically ! ! D19 D(3,1,17,15) 57.5256 calculate D2E/DX2 analytically ! ! D20 D(3,1,17,18) -174.7898 calculate D2E/DX2 analytically ! ! D21 D(3,1,17,20) -54.0298 calculate D2E/DX2 analytically ! ! D22 D(12,1,17,15) -63.4115 calculate D2E/DX2 analytically ! ! D23 D(12,1,17,18) 64.2731 calculate D2E/DX2 analytically ! ! D24 D(12,1,17,20) -174.9669 calculate D2E/DX2 analytically ! ! D25 D(1,3,5,6) 170.3271 calculate D2E/DX2 analytically ! ! D26 D(1,3,5,7) 0.0014 calculate D2E/DX2 analytically ! ! D27 D(4,3,5,6) 0.0029 calculate D2E/DX2 analytically ! ! D28 D(4,3,5,7) -170.3228 calculate D2E/DX2 analytically ! ! D29 D(3,5,7,8) 169.2277 calculate D2E/DX2 analytically ! ! D30 D(3,5,7,9) -33.6771 calculate D2E/DX2 analytically ! ! D31 D(3,5,7,15) 65.8819 calculate D2E/DX2 analytically ! ! D32 D(6,5,7,8) -1.0575 calculate D2E/DX2 analytically ! ! D33 D(6,5,7,9) 156.0378 calculate D2E/DX2 analytically ! ! D34 D(6,5,7,15) -104.4032 calculate D2E/DX2 analytically ! ! D35 D(5,7,9,10) 155.9642 calculate D2E/DX2 analytically ! ! D36 D(5,7,9,11) -88.5161 calculate D2E/DX2 analytically ! ! D37 D(5,7,9,12) 32.2088 calculate D2E/DX2 analytically ! ! D38 D(8,7,9,10) -46.1181 calculate D2E/DX2 analytically ! ! D39 D(8,7,9,11) 69.4016 calculate D2E/DX2 analytically ! ! D40 D(8,7,9,12) -169.8735 calculate D2E/DX2 analytically ! ! D41 D(15,7,9,10) 55.3147 calculate D2E/DX2 analytically ! ! D42 D(15,7,9,11) 170.8344 calculate D2E/DX2 analytically ! ! D43 D(15,7,9,12) -68.4407 calculate D2E/DX2 analytically ! ! D44 D(5,7,15,16) 174.7886 calculate D2E/DX2 analytically ! ! D45 D(5,7,15,17) -57.5269 calculate D2E/DX2 analytically ! ! D46 D(5,7,15,19) 54.0281 calculate D2E/DX2 analytically ! ! D47 D(8,7,15,16) 53.1348 calculate D2E/DX2 analytically ! ! D48 D(8,7,15,17) -179.1808 calculate D2E/DX2 analytically ! ! D49 D(8,7,15,19) -67.6258 calculate D2E/DX2 analytically ! ! D50 D(9,7,15,16) -64.2734 calculate D2E/DX2 analytically ! ! D51 D(9,7,15,17) 63.4111 calculate D2E/DX2 analytically ! ! D52 D(9,7,15,19) 174.9661 calculate D2E/DX2 analytically ! ! D53 D(7,9,12,1) 0.0046 calculate D2E/DX2 analytically ! ! D54 D(7,9,12,13) 123.8358 calculate D2E/DX2 analytically ! ! D55 D(7,9,12,14) -119.802 calculate D2E/DX2 analytically ! ! D56 D(10,9,12,1) -123.8258 calculate D2E/DX2 analytically ! ! D57 D(10,9,12,13) 0.0055 calculate D2E/DX2 analytically ! ! D58 D(10,9,12,14) 116.3677 calculate D2E/DX2 analytically ! ! D59 D(11,9,12,1) 119.8123 calculate D2E/DX2 analytically ! ! D60 D(11,9,12,13) -116.3565 calculate D2E/DX2 analytically ! ! D61 D(11,9,12,14) 0.0058 calculate D2E/DX2 analytically ! ! D62 D(7,15,17,1) 0.0007 calculate D2E/DX2 analytically ! ! D63 D(7,15,17,18) -101.5439 calculate D2E/DX2 analytically ! ! D64 D(7,15,17,20) 106.7223 calculate D2E/DX2 analytically ! ! D65 D(16,15,17,1) 101.5444 calculate D2E/DX2 analytically ! ! D66 D(16,15,17,18) -0.0001 calculate D2E/DX2 analytically ! ! D67 D(16,15,17,20) -151.734 calculate D2E/DX2 analytically ! ! D68 D(19,15,17,1) -106.7214 calculate D2E/DX2 analytically ! ! D69 D(19,15,17,18) 151.7341 calculate D2E/DX2 analytically ! ! D70 D(19,15,17,20) 0.0002 calculate D2E/DX2 analytically ! ! D71 D(7,15,19,21) 68.9007 calculate D2E/DX2 analytically ! ! D72 D(7,15,19,23) -111.6815 calculate D2E/DX2 analytically ! ! D73 D(16,15,19,21) -25.4446 calculate D2E/DX2 analytically ! ! D74 D(16,15,19,23) 153.9732 calculate D2E/DX2 analytically ! ! D75 D(17,15,19,21) -179.0944 calculate D2E/DX2 analytically ! ! D76 D(17,15,19,23) 0.3234 calculate D2E/DX2 analytically ! ! D77 D(1,17,20,22) -68.8984 calculate D2E/DX2 analytically ! ! D78 D(1,17,20,23) 111.6829 calculate D2E/DX2 analytically ! ! D79 D(15,17,20,22) 179.095 calculate D2E/DX2 analytically ! ! D80 D(15,17,20,23) -0.3237 calculate D2E/DX2 analytically ! ! D81 D(18,17,20,22) 25.4453 calculate D2E/DX2 analytically ! ! D82 D(18,17,20,23) -153.9734 calculate D2E/DX2 analytically ! ! D83 D(15,19,23,20) -0.5261 calculate D2E/DX2 analytically ! ! D84 D(21,19,23,20) 179.0131 calculate D2E/DX2 analytically ! ! D85 D(17,20,23,19) 0.5263 calculate D2E/DX2 analytically ! ! D86 D(22,20,23,19) -179.0137 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 1.205056 1.400143 -0.260188 2 1 0 1.072806 2.491173 -0.174320 3 6 0 0.800950 0.739083 -1.417899 4 1 0 0.364353 1.296486 -2.260557 5 6 0 0.770487 -0.657762 -1.404571 6 1 0 0.309702 -1.211583 -2.236646 7 6 0 1.145847 -1.313601 -0.234286 8 1 0 0.966197 -2.395993 -0.127687 9 6 0 2.207311 -0.732509 0.635936 10 1 0 2.088063 -1.102809 1.688793 11 1 0 3.197018 -1.125812 0.269969 12 6 0 2.240569 0.790025 0.621357 13 1 0 2.138143 1.185261 1.666892 14 1 0 3.246315 1.132663 0.248242 15 6 0 -0.495140 -0.612957 0.987270 16 1 0 -0.135973 -1.257984 1.793145 17 6 0 -0.464401 0.795130 0.973834 18 1 0 -0.077096 1.439123 1.767410 19 6 0 -1.646099 -1.031411 0.139924 20 6 0 -1.596359 1.247174 0.118186 21 8 0 -2.133574 -2.104071 -0.178752 22 8 0 -2.036691 2.333812 -0.221098 23 8 0 -2.280760 0.117496 -0.372319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102366 0.000000 3 C 1.393054 2.165691 0.000000 4 H 2.172327 2.506306 1.100631 0.000000 5 C 2.394460 3.394217 1.397240 2.171806 0.000000 6 H 3.395462 4.306498 2.171813 2.508778 1.100632 7 C 2.714513 3.805947 2.394452 3.395447 1.393049 8 H 3.805951 4.888551 3.394209 4.306478 2.165683 9 C 2.521063 3.512228 2.891656 3.987855 2.496742 10 H 3.292871 4.173565 3.834157 4.932055 3.391604 11 H 3.260281 4.218087 3.473885 4.505007 2.985165 12 C 1.490520 2.211488 2.496730 3.475934 2.891645 13 H 2.151851 2.496080 3.391622 4.310866 3.834202 14 H 2.120562 2.597740 2.985087 3.824476 3.473778 15 C 2.915372 3.666521 3.048393 3.864335 2.706423 16 H 3.616653 4.403208 3.895754 4.817483 3.377473 17 C 2.162392 2.560825 2.706407 3.376311 3.048385 18 H 2.399289 2.489860 3.377457 4.054595 3.895740 19 C 3.768505 4.460918 3.398457 3.901708 2.892226 20 C 2.830989 2.959313 2.892197 3.083057 3.398461 21 O 4.840724 5.603317 4.269712 4.705033 3.468143 22 O 3.373750 3.113827 3.468097 3.316692 4.269704 23 O 3.716002 4.113387 3.313086 3.457178 3.313107 6 7 8 9 10 6 H 0.000000 7 C 2.172324 0.000000 8 H 2.506296 1.102366 0.000000 9 C 3.475940 1.490524 2.211484 0.000000 10 H 4.310856 2.151846 2.496099 1.122430 0.000000 11 H 3.824536 2.120576 2.597702 1.126117 1.800937 12 C 3.987839 2.521068 3.512236 1.522967 2.178416 13 H 4.932107 3.292939 4.173650 2.178417 2.288723 14 H 4.504870 3.260216 4.218018 2.169955 2.900701 15 C 3.376353 2.162392 2.560830 2.727814 2.721218 16 H 4.054626 2.399298 2.489867 2.665752 2.231884 17 C 3.864364 2.915338 3.666500 3.096111 3.260124 18 H 4.817501 3.616609 4.403177 3.348841 3.339987 19 C 3.083132 2.831011 2.959356 3.896683 4.043274 20 C 3.901768 3.768487 4.460920 4.319157 4.643726 21 O 3.316784 3.373800 3.113905 4.624736 4.723608 22 O 4.705084 4.840696 5.603312 5.305505 5.698389 23 O 3.457261 3.716009 4.113417 4.677806 4.982363 11 12 13 14 15 11 H 0.000000 12 C 2.169954 0.000000 13 H 2.900633 1.122429 0.000000 14 H 2.259117 1.126118 1.800939 0.000000 15 C 3.795994 3.096184 3.260316 4.194263 0.000000 16 H 3.666929 3.348937 3.340208 4.420610 1.092929 17 C 4.194214 2.727843 2.721355 3.796028 1.408487 18 H 4.420525 2.665771 2.232002 3.666995 2.234818 19 C 4.845783 4.319212 4.643895 5.350763 1.489230 20 C 5.350754 3.896689 4.043369 4.845774 2.329824 21 O 5.438157 5.305572 5.698568 6.293010 2.503496 22 O 6.293000 4.624712 4.723655 5.438124 3.538358 23 O 5.653707 4.677831 4.982491 5.653691 2.360187 16 17 18 19 20 16 H 0.000000 17 C 2.234818 0.000000 18 H 2.697872 1.092930 0.000000 19 C 2.250546 2.329821 3.348734 0.000000 20 C 3.348736 1.489230 2.250543 2.279231 0.000000 21 O 2.931664 3.538355 4.535512 1.220568 3.406995 22 O 4.535515 2.503497 2.931662 3.406996 1.220568 23 O 3.343843 2.360185 3.343841 1.408962 1.408962 21 22 23 21 O 0.000000 22 O 4.439142 0.000000 23 O 2.234836 2.234836 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 1.303484 -1.357244 0.296924 2 1 0 1.153409 -2.444262 0.191668 3 6 0 0.846097 -0.698611 1.436046 4 1 0 0.348976 -1.254382 2.245600 5 6 0 0.846095 0.698629 1.436055 6 1 0 0.349017 1.254397 2.245638 7 6 0 1.303454 1.357269 0.296932 8 1 0 1.153375 2.444289 0.191695 9 6 0 2.401701 0.761508 -0.515831 10 1 0 2.352459 1.144351 -1.569802 11 1 0 3.376288 1.129629 -0.088272 12 6 0 2.401753 -0.761460 -0.515785 13 1 0 2.352639 -1.144371 -1.569737 14 1 0 3.376324 -1.129488 -0.088106 15 6 0 -0.277336 0.704260 -1.026179 16 1 0 0.142201 1.348965 -1.802605 17 6 0 -0.277303 -0.704227 -1.026185 18 1 0 0.142262 -1.348906 -1.802619 19 6 0 -1.467006 1.139599 -0.243254 20 6 0 -1.466955 -1.139632 -0.243269 21 8 0 -1.949525 2.219541 0.057887 22 8 0 -1.949419 -2.219601 0.057867 23 8 0 -2.154912 -0.000035 0.218474 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578014 0.8580991 0.6509542 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 2.463228165643 -2.564820192378 0.561105600201 0.8932223782D+01 -0.9737395526D-02 -0.8104943356D-02 0.2572025686D+01 -0.7265876782D-01 -0.1715478915D-01 0.1011642098D+01 -0.1716155198D+00 0.7369785762D-01 0.4623548222D+00 0.1289776243D+00 0.3965149986D+00 0.2300982791D+00 0.7288614510D+00 0.4978084880D+00 0.1181697462D+00 0.3013317422D+00 0.1174825823D+00 Atom H2 Shell 2 S 6 bf 5 - 5 2.179627178000 -4.618986602822 0.362199255195 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom C3 Shell 3 SP 6 bf 6 - 9 1.598890734792 -1.320184374891 2.713733388850 0.8932223782D+01 -0.9737395526D-02 -0.8104943356D-02 0.2572025686D+01 -0.7265876782D-01 -0.1715478915D-01 0.1011642098D+01 -0.1716155198D+00 0.7369785762D-01 0.4623548222D+00 0.1289776243D+00 0.3965149986D+00 0.2300982791D+00 0.7288614510D+00 0.4978084880D+00 0.1181697462D+00 0.3013317422D+00 0.1174825823D+00 Atom H4 Shell 4 S 6 bf 10 - 10 0.659468292279 -2.370437735987 4.243569751440 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom C5 Shell 5 SP 6 bf 11 - 14 1.598888110556 1.320217392286 2.713750520614 0.8932223782D+01 -0.9737395526D-02 -0.8104943356D-02 0.2572025686D+01 -0.7265876782D-01 -0.1715478915D-01 0.1011642098D+01 -0.1716155198D+00 0.7369785762D-01 0.4623548222D+00 0.1289776243D+00 0.3965149986D+00 0.2300982791D+00 0.7288614510D+00 0.4978084880D+00 0.1181697462D+00 0.3013317422D+00 0.1174825823D+00 Atom H6 Shell 6 S 6 bf 15 - 15 0.659546343926 2.370466372773 4.243641741241 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom C7 Shell 7 SP 6 bf 16 - 19 2.463170218420 2.564866848225 0.561119430800 0.8932223782D+01 -0.9737395526D-02 -0.8104943356D-02 0.2572025686D+01 -0.7265876782D-01 -0.1715478915D-01 0.1011642098D+01 -0.1716155198D+00 0.7369785762D-01 0.4623548222D+00 0.1289776243D+00 0.3965149986D+00 0.2300982791D+00 0.7288614510D+00 0.4978084880D+00 0.1181697462D+00 0.3013317422D+00 0.1174825823D+00 Atom H8 Shell 8 S 6 bf 20 - 20 2.179562109342 4.619036456383 0.362250245493 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom C9 Shell 9 SP 6 bf 21 - 24 4.538556535058 1.439040938689 -0.974778701623 0.8932223782D+01 -0.9737395526D-02 -0.8104943356D-02 0.2572025686D+01 -0.7265876782D-01 -0.1715478915D-01 0.1011642098D+01 -0.1716155198D+00 0.7369785762D-01 0.4623548222D+00 0.1289776243D+00 0.3965149986D+00 0.2300982791D+00 0.7288614510D+00 0.4978084880D+00 0.1181697462D+00 0.3013317422D+00 0.1174825823D+00 Atom H10 Shell 10 S 6 bf 25 - 25 4.445503620028 2.162510844155 -2.966495673654 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 26 - 26 6.380258977813 2.134689574185 -0.166809889619 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom C12 Shell 12 SP 6 bf 27 - 30 4.538656076797 -1.438950346104 -0.974692222379 0.8932223782D+01 -0.9737395526D-02 -0.8104943356D-02 0.2572025686D+01 -0.7265876782D-01 -0.1715478915D-01 0.1011642098D+01 -0.1716155198D+00 0.7369785762D-01 0.4623548222D+00 0.1289776243D+00 0.3965149986D+00 0.2300982791D+00 0.7288614510D+00 0.4978084880D+00 0.1181697462D+00 0.3013317422D+00 0.1174825823D+00 Atom H13 Shell 13 S 6 bf 31 - 31 4.445843063057 -2.162548202152 -2.966372327548 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 32 - 32 6.380327058830 -2.134423330087 -0.166495960774 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom C15 Shell 15 SP 6 bf 33 - 36 -0.524088712716 1.330858104417 -1.939196895737 0.8932223782D+01 -0.9737395526D-02 -0.8104943356D-02 0.2572025686D+01 -0.7265876782D-01 -0.1715478915D-01 0.1011642098D+01 -0.1716155198D+00 0.7369785762D-01 0.4623548222D+00 0.1289776243D+00 0.3965149986D+00 0.2300982791D+00 0.7288614510D+00 0.4978084880D+00 0.1181697462D+00 0.3013317422D+00 0.1174825823D+00 Atom H16 Shell 16 S 6 bf 37 - 37 0.268720607823 2.549175264209 -3.406430564366 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom C17 Shell 17 SP 6 bf 38 - 41 -0.524027174112 -1.330795759484 -1.939208633965 0.8932223782D+01 -0.9737395526D-02 -0.8104943356D-02 0.2572025686D+01 -0.7265876782D-01 -0.1715478915D-01 0.1011642098D+01 -0.1716155198D+00 0.7369785762D-01 0.4623548222D+00 0.1289776243D+00 0.3965149986D+00 0.2300982791D+00 0.7288614510D+00 0.4978084880D+00 0.1181697462D+00 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 42 - 42 0.268835936214 -2.549063738160 -3.406455411840 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom C19 Shell 19 SP 6 bf 43 - 46 -2.772239012904 2.153529693336 -0.459683586615 0.8932223782D+01 -0.9737395526D-02 -0.8104943356D-02 0.2572025686D+01 -0.7265876782D-01 -0.1715478915D-01 0.1011642098D+01 -0.1716155198D+00 0.7369785762D-01 0.4623548222D+00 0.1289776243D+00 0.3965149986D+00 0.2300982791D+00 0.7288614510D+00 0.4978084880D+00 0.1181697462D+00 0.3013317422D+00 0.1174825823D+00 Atom C20 Shell 20 SP 6 bf 47 - 50 -2.772142697362 -2.153593086233 -0.459712134591 0.8932223782D+01 -0.9737395526D-02 -0.8104943356D-02 0.2572025686D+01 -0.7265876782D-01 -0.1715478915D-01 0.1011642098D+01 -0.1716155198D+00 0.7369785762D-01 0.4623548222D+00 0.1289776243D+00 0.3965149986D+00 0.2300982791D+00 0.7288614510D+00 0.4978084880D+00 0.1181697462D+00 0.3013317422D+00 0.1174825823D+00 Atom O21 Shell 21 SP 6 bf 51 - 54 -3.684069049953 4.194325176485 0.109390086285 0.2637632524D+02 -0.9737395526D-02 -0.8104943356D-02 0.7595038780D+01 -0.7265876782D-01 -0.1715478915D-01 0.2987318908D+01 -0.1716155198D+00 0.7369785762D-01 0.1365306273D+01 0.1289776243D+00 0.3965149986D+00 0.6794665242D+00 0.7288614510D+00 0.4978084880D+00 0.3489482278D+00 0.3013317422D+00 0.1174825823D+00 Atom O22 Shell 22 SP 6 bf 55 - 58 -3.683868908994 -4.194437759186 0.109351904713 0.2637632524D+02 -0.9737395526D-02 -0.8104943356D-02 0.7595038780D+01 -0.7265876782D-01 -0.1715478915D-01 0.2987318908D+01 -0.1716155198D+00 0.7369785762D-01 0.1365306273D+01 0.1289776243D+00 0.3965149986D+00 0.6794665242D+00 0.7288614510D+00 0.4978084880D+00 0.3489482278D+00 0.3013317422D+00 0.1174825823D+00 Atom O23 Shell 23 SP 6 bf 59 - 62 -4.072192872596 -0.000066693508 0.412855289140 0.2637632524D+02 -0.9737395526D-02 -0.8104943356D-02 0.7595038780D+01 -0.7265876782D-01 -0.1715478915D-01 0.2987318908D+01 -0.1716155198D+00 0.7369785762D-01 0.1365306273D+01 0.1289776243D+00 0.3965149986D+00 0.6794665242D+00 0.7288614510D+00 0.4978084880D+00 0.3489482278D+00 0.3013317422D+00 0.1174825823D+00 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 468.6223708334 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) = -0.515048020806E-01 A.U. after 2 cycles NFock= 1 Conv=0.53D-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=7.50D-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=6.50D-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 -- -1.55276 -1.45886 -1.44114 -1.36646 -1.22986 Alpha occ. eigenvalues -- -1.19320 -1.18303 -0.96999 -0.89294 -0.87034 Alpha occ. eigenvalues -- -0.83218 -0.81049 -0.68080 -0.66068 -0.64852 Alpha occ. eigenvalues -- -0.64367 -0.62922 -0.60027 -0.58563 -0.57162 Alpha occ. eigenvalues -- -0.55237 -0.54617 -0.54053 -0.52975 -0.52506 Alpha occ. eigenvalues -- -0.48001 -0.47292 -0.45832 -0.45296 -0.44566 Alpha occ. eigenvalues -- -0.42901 -0.42334 -0.36843 -0.34505 Alpha virt. eigenvalues -- -0.03570 -0.02014 0.02872 0.05602 0.06850 Alpha virt. eigenvalues -- 0.06914 0.09391 0.10660 0.11413 0.11629 Alpha virt. eigenvalues -- 0.11753 0.12817 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 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.55276 -1.45886 -1.44114 -1.36646 -1.22986 1 1 C 1S 0.16412 0.32432 0.02866 0.04226 -0.06692 2 1PX -0.01292 0.02511 -0.00933 0.00834 -0.04831 3 1PY 0.04563 0.09020 -0.00091 0.00723 -0.02182 4 1PZ 0.00173 0.01981 -0.00137 0.00709 -0.04770 5 2 H 1S 0.04767 0.08509 0.01462 0.01425 -0.00935 6 3 C 1S 0.15970 0.31984 0.01524 0.04305 -0.13542 7 1PX 0.00402 0.03968 -0.00257 0.00820 -0.02624 8 1PY 0.02423 0.05079 -0.00943 0.00437 -0.02792 9 1PZ -0.04882 -0.08106 -0.00689 -0.00718 0.00023 10 4 H 1S 0.04280 0.07927 0.00770 0.01248 -0.04090 11 5 C 1S 0.15970 0.31984 -0.01525 0.04305 -0.13541 12 1PX 0.00402 0.03968 0.00257 0.00820 -0.02623 13 1PY -0.02423 -0.05079 -0.00943 -0.00437 0.02792 14 1PZ -0.04882 -0.08107 0.00689 -0.00718 0.00023 15 6 H 1S 0.04279 0.07927 -0.00770 0.01247 -0.04090 16 7 C 1S 0.16412 0.32432 -0.02867 0.04226 -0.06690 17 1PX -0.01292 0.02511 0.00933 0.00834 -0.04831 18 1PY -0.04563 -0.09020 -0.00090 -0.00723 0.02181 19 1PZ 0.00173 0.01981 0.00137 0.00709 -0.04770 20 8 H 1S 0.04767 0.08509 -0.01462 0.01425 -0.00934 21 9 C 1S 0.13038 0.31737 -0.00884 0.04588 -0.10831 22 1PX -0.03398 -0.05781 0.00423 -0.00406 -0.00983 23 1PY -0.01793 -0.04587 -0.00463 -0.00617 0.01943 24 1PZ 0.01922 0.04784 -0.00167 0.00799 -0.02794 25 10 H 1S 0.04218 0.09584 -0.00403 0.01255 -0.01955 26 11 H 1S 0.03755 0.09895 -0.00272 0.01603 -0.04617 27 12 C 1S 0.13038 0.31737 0.00883 0.04588 -0.10833 28 1PX -0.03398 -0.05781 -0.00423 -0.00406 -0.00983 29 1PY 0.01793 0.04587 -0.00463 0.00617 -0.01943 30 1PZ 0.01922 0.04783 0.00166 0.00799 -0.02794 31 13 H 1S 0.04217 0.09584 0.00402 0.01255 -0.01956 32 14 H 1S 0.03755 0.09895 0.00272 0.01603 -0.04618 33 15 C 1S 0.27778 0.05449 -0.06804 -0.09187 0.49034 34 1PX -0.05579 0.06935 0.03331 0.02351 -0.04159 35 1PY -0.05363 -0.01290 -0.04522 0.05778 -0.11867 36 1PZ 0.05678 0.00641 -0.02264 -0.00698 -0.00509 37 16 H 1S 0.07382 0.03184 -0.02617 -0.01335 0.15279 38 17 C 1S 0.27778 0.05449 0.06803 -0.09187 0.49034 39 1PX -0.05579 0.06935 -0.03331 0.02351 -0.04159 40 1PY 0.05362 0.01290 -0.04522 -0.05777 0.11867 41 1PZ 0.05678 0.00641 0.02264 -0.00698 -0.00509 42 18 H 1S 0.07382 0.03185 0.02617 -0.01335 0.15279 43 19 C 1S 0.36850 -0.16734 -0.33429 0.06017 0.08397 44 1PX -0.02040 0.07763 0.07758 -0.04097 0.17730 45 1PY -0.06970 0.00009 -0.17617 0.29544 0.00658 46 1PZ 0.02057 -0.03354 -0.04936 0.02626 -0.12623 47 20 C 1S 0.36851 -0.16733 0.33429 0.06017 0.08396 48 1PX -0.02040 0.07763 -0.07757 -0.04096 0.17730 49 1PY 0.06970 -0.00009 -0.17617 -0.29544 -0.00657 50 1PZ 0.02057 -0.03353 0.04936 0.02626 -0.12623 51 21 O 1S 0.21634 -0.18758 -0.54583 0.51076 -0.06534 52 1PX 0.03652 -0.01657 -0.07297 0.06202 0.02905 53 1PY -0.09321 0.06583 0.15915 -0.10020 0.01950 54 1PZ -0.02105 0.01400 0.04516 -0.03822 -0.02206 55 22 O 1S 0.21635 -0.18756 0.54584 0.51076 -0.06533 56 1PX 0.03651 -0.01656 0.07297 0.06201 0.02905 57 1PY 0.09321 -0.06583 0.15915 0.10020 -0.01950 58 1PZ -0.02105 0.01400 -0.04516 -0.03822 -0.02206 59 23 O 1S 0.47890 -0.30213 0.00000 -0.45840 -0.47563 60 1PX 0.12402 -0.04808 0.00000 -0.09048 0.01488 61 1PY 0.00000 0.00000 -0.12204 0.00000 0.00000 62 1PZ -0.08048 0.03869 0.00000 0.06069 -0.01316 6 7 8 9 10 O O O O O Eigenvalues -- -1.19320 -1.18303 -0.96999 -0.89294 -0.87034 1 1 C 1S -0.02463 0.48245 0.07961 -0.05916 0.39290 2 1PX 0.12514 0.01796 0.06530 0.18037 -0.01948 3 1PY -0.01754 0.00556 0.00328 -0.00665 -0.10805 4 1PZ -0.16054 0.02122 0.02528 -0.24531 -0.02039 5 2 H 1S -0.00244 0.18220 0.02049 -0.01985 0.22290 6 3 C 1S -0.42174 0.24261 0.04284 -0.32077 -0.20724 7 1PX 0.02538 0.03661 0.02533 0.01043 0.07525 8 1PY -0.09729 -0.14496 -0.02595 0.18556 -0.21846 9 1PZ -0.00609 -0.09303 -0.00679 0.02517 -0.19208 10 4 H 1S -0.14688 0.08761 0.01447 -0.17199 -0.12015 11 5 C 1S -0.42177 -0.24257 -0.04283 0.32077 -0.20724 12 1PX 0.02537 -0.03661 -0.02533 -0.01043 0.07524 13 1PY 0.09728 -0.14497 -0.02596 0.18557 0.21847 14 1PZ -0.00608 0.09303 0.00679 -0.02516 -0.19207 15 6 H 1S -0.14689 -0.08759 -0.01447 0.17199 -0.12014 16 7 C 1S -0.02468 -0.48245 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1PZ 0.96118 10 4 H 1S 0.84729 11 5 C 1S 1.22424 12 1PX 1.01845 13 1PY 0.94648 14 1PZ 0.96119 15 6 H 1S 0.84728 16 7 C 1S 1.24654 17 1PX 0.92120 18 1PY 0.99817 19 1PZ 0.91751 20 8 H 1S 0.86128 21 9 C 1S 1.21283 22 1PX 0.97703 23 1PY 0.94787 24 1PZ 1.00232 25 10 H 1S 0.90990 26 11 H 1S 0.90062 27 12 C 1S 1.21282 28 1PX 0.97702 29 1PY 0.94787 30 1PZ 1.00232 31 13 H 1S 0.90990 32 14 H 1S 0.90062 33 15 C 1S 1.24874 34 1PX 0.97693 35 1PY 0.95411 36 1PZ 1.02711 37 16 H 1S 0.82673 38 17 C 1S 1.24874 39 1PX 0.97693 40 1PY 0.95411 41 1PZ 1.02711 42 18 H 1S 0.82673 43 19 C 1S 1.23844 44 1PX 0.82392 45 1PY 0.83881 46 1PZ 0.77771 47 20 C 1S 1.23844 48 1PX 0.82392 49 1PY 0.83881 50 1PZ 0.77771 51 21 O 1S 1.91056 52 1PX 1.60602 53 1PY 1.25602 54 1PZ 1.49265 55 22 O 1S 1.91056 56 1PX 1.60605 57 1PY 1.25600 58 1PZ 1.49266 59 23 O 1S 1.88316 60 1PX 1.50351 61 1PY 1.18981 62 1PZ 1.68219 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.083420 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.861275 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.150354 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.847285 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.150354 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.847285 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 4.083422 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.861277 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.140039 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.909898 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.900622 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.140041 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 0.909896 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.900622 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.206893 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.826731 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.206894 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.826732 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 3.678883 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.678883 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.265264 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.265266 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.258664 Mulliken charges: 1 1 C -0.083420 2 H 0.138725 3 C -0.150354 4 H 0.152715 5 C -0.150354 6 H 0.152715 7 C -0.083422 8 H 0.138723 9 C -0.140039 10 H 0.090102 11 H 0.099378 12 C -0.140041 13 H 0.090104 14 H 0.099378 15 C -0.206893 16 H 0.173269 17 C -0.206894 18 H 0.173268 19 C 0.321117 20 C 0.321117 21 O -0.265264 22 O -0.265266 23 O -0.258664 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.055304 3 C 0.002361 5 C 0.002361 7 C 0.055301 9 C 0.049441 12 C 0.049442 15 C -0.033624 17 C -0.033626 19 C 0.321117 20 C 0.321117 21 O -0.265264 22 O -0.265266 23 O -0.258664 APT charges: 1 1 C -0.066520 2 H 0.098175 3 C -0.188997 4 H 0.147449 5 C -0.188993 6 H 0.147450 7 C -0.066524 8 H 0.098173 9 C -0.041900 10 H 0.036083 11 H 0.050500 12 C -0.041904 13 H 0.036087 14 H 0.050500 15 C -0.150691 16 H 0.116796 17 C -0.150684 18 H 0.116794 19 C 1.115000 20 C 1.114996 21 O -0.711023 22 O -0.711020 23 O -0.809747 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.031655 3 C -0.041548 5 C -0.041543 7 C 0.031648 9 C 0.044683 12 C 0.044682 15 C -0.033895 17 C -0.033890 19 C 1.115000 20 C 1.114996 21 O -0.711023 22 O -0.711020 23 O -0.809747 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.8571 Y= 0.0001 Z= -1.9278 Tot= 6.1662 N-N= 4.686223708334D+02 E-N=-8.394481133070D+02 KE=-4.711707322887D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.552763 -1.375347 2 O -1.458862 -1.329352 3 O -1.441144 -1.216359 4 O -1.366463 -1.144875 5 O -1.229861 -1.107351 6 O -1.193201 -1.116119 7 O -1.183030 -1.103151 8 O -0.969994 -0.881480 9 O -0.892941 -0.838912 10 O -0.870344 -0.818084 11 O -0.832184 -0.756422 12 O -0.810488 -0.750106 13 O -0.680802 -0.643567 14 O -0.660682 -0.628242 15 O -0.648515 -0.641989 16 O -0.643669 -0.595300 17 O -0.629220 -0.596536 18 O -0.600269 -0.573475 19 O -0.585631 -0.525010 20 O -0.571620 -0.501759 21 O -0.552367 -0.517265 22 O -0.546171 -0.515958 23 O -0.540530 -0.510720 24 O -0.529753 -0.515294 25 O -0.525063 -0.510250 26 O -0.480013 -0.467949 27 O -0.472917 -0.496352 28 O -0.458319 -0.447348 29 O -0.452964 -0.426350 30 O -0.445664 -0.441760 31 O -0.429012 -0.393958 32 O -0.423339 -0.394598 33 O -0.368433 -0.388059 34 O -0.345052 -0.389239 35 V -0.035699 -0.295900 36 V -0.020145 -0.298246 37 V 0.028718 -0.261585 38 V 0.056022 -0.225881 39 V 0.068499 -0.247486 40 V 0.069143 -0.244416 41 V 0.093909 -0.254604 42 V 0.106600 -0.209066 43 V 0.114134 -0.243352 44 V 0.116290 -0.246623 45 V 0.117535 -0.282050 46 V 0.128174 -0.301964 47 V 0.134129 -0.287898 48 V 0.138220 -0.203859 49 V 0.141648 -0.218980 50 V 0.143222 -0.266463 51 V 0.146257 -0.265038 52 V 0.150754 -0.270578 53 V 0.152054 -0.239431 54 V 0.155404 -0.249330 55 V 0.158260 -0.245567 56 V 0.161969 -0.216413 57 V 0.175016 -0.214905 58 V 0.183429 -0.171003 59 V 0.191506 -0.191137 60 V 0.197715 -0.109578 61 V 0.229119 -0.078743 62 V 0.232482 -0.087478 Total kinetic energy from orbitals=-4.711707322887D+01 Exact polarizability: 98.588 -0.001 121.594 0.849 0.000 82.628 Approx polarizability: 66.325 -0.001 116.029 0.814 0.000 72.225 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 --- -806.3750 -1.6929 -1.4770 -0.4752 -0.0104 0.4788 Low frequencies --- 1.2673 62.4204 111.7364 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 18.5152002 23.5780808 8.9856540 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 -- -806.3750 62.4204 111.7364 Red. masses -- 6.7021 4.3326 6.8012 Frc consts -- 2.5677 0.0099 0.0500 IR Inten -- 71.5745 1.5334 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 -0.06 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 -0.05 0.19 -0.20 -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 -- 113.6009 166.3803 188.0458 Red. masses -- 7.1836 15.5207 2.2252 Frc consts -- 0.0546 0.2531 0.0464 IR Inten -- 0.2324 0.9930 0.4174 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 -0.03 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 0.12 -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 -- 221.7747 241.4361 340.3381 Red. masses -- 4.0734 3.2218 3.0427 Frc consts -- 0.1180 0.1107 0.2076 IR Inten -- 4.6955 0.6168 0.4192 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 0.14 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 0.24 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 -0.09 -0.13 0.35 -0.03 0.00 0.33 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 -- 392.2922 447.5289 492.3725 Red. masses -- 10.8469 7.7056 2.1132 Frc consts -- 0.9835 0.9093 0.3018 IR Inten -- 18.4979 0.2209 0.3116 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 -- 549.6566 583.2000 600.5836 Red. masses -- 6.4142 5.5391 5.4332 Frc consts -- 1.1418 1.1100 1.1546 IR Inten -- 11.8649 0.8280 0.7992 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 0.01 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 -0.05 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 -0.08 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 -- 677.8541 698.3396 732.3183 Red. masses -- 7.2712 12.1321 5.9005 Frc consts -- 1.9685 3.4859 1.8644 IR Inten -- 6.6282 1.3975 5.9370 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 -- 773.3505 800.3252 801.8178 Red. masses -- 6.3595 1.2579 1.1393 Frc consts -- 2.2409 0.4747 0.4315 IR Inten -- 2.2954 0.9267 62.5610 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 -- 879.6741 895.8286 974.0046 Red. masses -- 1.5251 1.1396 1.5957 Frc consts -- 0.6953 0.5388 0.8919 IR Inten -- 1.6593 15.7507 0.1913 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 -0.22 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 -- 980.7580 982.9024 995.1559 Red. masses -- 1.3121 1.4263 1.8998 Frc consts -- 0.7436 0.8119 1.1085 IR Inten -- 1.7850 6.1687 0.0641 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 0.20 -0.03 0.14 0.26 0.06 0.14 3 6 0.05 0.00 0.00 0.11 -0.02 0.07 -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 -0.07 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 -0.01 -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 -- 1058.7420 1060.4018 1071.3744 Red. masses -- 2.1778 1.6520 1.9843 Frc consts -- 1.4383 1.0945 1.3419 IR Inten -- 1.7683 2.3219 7.1406 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 -0.09 0.16 0.08 -0.03 0.20 0.18 -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 -0.03 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 0.08 -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 0.05 -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 -- 1094.0657 1099.5458 1099.7064 Red. masses -- 1.5999 2.3300 1.7798 Frc consts -- 1.1283 1.6597 1.2682 IR Inten -- 5.1852 7.7831 13.9629 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 -0.01 -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 0.00 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 -0.01 -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 0.43 0.42 -0.28 -0.01 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 -- 1165.4655 1170.7360 1182.0165 Red. masses -- 1.2127 1.1503 1.2223 Frc consts -- 0.9705 0.9289 1.0062 IR Inten -- 1.6769 1.5635 0.7490 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 -0.19 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 0.51 -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 -- 1201.5404 1204.1039 1208.9247 Red. masses -- 1.4139 1.1496 3.0668 Frc consts -- 1.2026 0.9820 2.6408 IR Inten -- 1.1216 33.1443 233.9704 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 -- 1240.4255 1306.5492 1335.6776 Red. masses -- 1.1164 2.8469 1.3215 Frc consts -- 1.0121 2.8633 1.3891 IR Inten -- 2.6942 10.9625 0.0580 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 0.05 -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 -0.05 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 -- 1391.4335 1391.4872 1403.8622 Red. masses -- 1.1131 8.0475 1.4318 Frc consts -- 1.2697 9.1806 1.6626 IR Inten -- 2.6383 207.6051 10.5671 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 0.10 0.04 -0.10 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 0.01 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 0.10 -0.04 -0.10 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 -0.15 -0.06 -0.01 0.48 0.12 0.03 11 1 -0.07 -0.25 0.41 -0.02 -0.08 0.13 0.11 0.17 -0.42 12 6 -0.03 0.05 0.02 0.02 0.00 -0.01 -0.08 -0.08 0.05 13 1 0.44 -0.24 0.08 -0.16 0.06 -0.02 0.48 -0.12 0.03 14 1 0.07 -0.25 -0.41 -0.02 0.09 0.14 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 -0.02 0.00 -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 -0.03 -0.02 0.00 -0.23 -0.24 0.18 -0.04 -0.02 0.00 19 6 0.00 0.00 0.00 0.34 0.22 -0.24 0.02 0.01 -0.01 20 6 0.00 0.00 0.00 0.34 -0.22 -0.24 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 0.00 0.00 0.00 -0.28 0.00 0.19 -0.01 0.00 0.01 46 47 48 A A A Frequencies -- 1408.2414 1441.4183 1480.0517 Red. masses -- 2.1051 2.3168 5.6593 Frc consts -- 2.4597 2.8361 7.3041 IR Inten -- 1.5126 3.1198 98.2197 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 0.08 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 -0.21 -0.37 -0.16 -0.26 0.35 0.10 -0.08 0.10 0.05 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 -0.21 0.37 -0.16 0.26 0.35 -0.10 -0.08 -0.10 0.05 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 -- 1544.9661 1672.5039 1695.3867 Red. masses -- 4.5392 9.5413 8.4346 Frc consts -- 6.3837 15.7250 14.2840 IR Inten -- 2.8018 13.5530 18.2351 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 -- 2099.3509 2175.7806 2985.5522 Red. masses -- 13.1578 12.8776 1.0862 Frc consts -- 34.1667 35.9181 5.7043 IR Inten -- 616.7938 199.7930 0.5080 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 -- 3008.0700 3078.3859 3079.2751 Red. masses -- 1.0926 1.0490 1.0520 Frc consts -- 5.8248 5.8568 5.8771 IR Inten -- 11.2903 6.3384 2.0285 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 -0.19 0.55 0.04 -0.18 0.53 11 1 0.51 0.20 0.21 -0.34 -0.12 -0.17 -0.36 -0.13 -0.18 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 0.55 -0.04 -0.18 -0.53 14 1 0.51 -0.20 0.21 -0.34 0.12 -0.17 0.36 -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 -- 3164.4649 3165.4323 3179.5158 Red. masses -- 1.0786 1.0775 1.0779 Frc consts -- 6.3636 6.3609 6.4201 IR Inten -- 49.6856 10.5012 46.0265 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.05 -0.01 -0.01 -0.05 -0.01 0.00 -0.01 0.00 2 1 0.09 0.68 0.07 0.09 0.67 0.07 0.02 0.16 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 -0.10 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 -0.12 -0.08 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 0.68 -0.07 0.09 -0.67 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 -- 3189.8860 3220.1725 3226.9832 Red. masses -- 1.0868 1.0806 1.0874 Frc consts -- 6.5156 6.6018 6.6719 IR Inten -- 73.8729 52.8124 86.2495 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 -- 1434.837972103.185142772.45503 X 0.99984 0.00000 -0.01763 Y 0.00000 1.00000 0.00000 Z 0.01763 0.00000 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) 0.06036 0.04118 0.03124 Rotational constants (GHZ): 1.25780 0.85810 0.65095 1 imaginary frequencies ignored. Zero-point vibrational energy 485714.9 (Joules/Mol) 116.08865 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 89.81 160.76 163.45 239.38 270.56 (Kelvin) 319.08 347.37 489.67 564.42 643.89 708.41 790.83 839.09 864.10 975.28 1004.75 1053.64 1112.68 1151.49 1153.64 1265.65 1288.90 1401.37 1411.09 1414.18 1431.81 1523.29 1525.68 1541.47 1574.11 1582.00 1582.23 1676.84 1684.43 1700.66 1728.75 1732.43 1739.37 1784.69 1879.83 1921.74 2001.96 2002.04 2019.84 2026.14 2073.88 2129.46 2222.86 2406.36 2439.28 3020.49 3130.46 4295.54 4327.94 4429.11 4430.38 4552.95 4554.35 4574.61 4589.53 4633.10 4642.90 Zero-point correction= 0.184999 (Hartree/Particle) Thermal correction to Energy= 0.195188 Thermal correction to Enthalpy= 0.196132 Thermal correction to Gibbs Free Energy= 0.148855 Sum of electronic and zero-point Energies= 0.133494 Sum of electronic and thermal Energies= 0.143683 Sum of electronic and thermal Enthalpies= 0.144628 Sum of electronic and thermal Free Energies= 0.097350 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.482 39.445 99.504 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.504 Vibrational 120.705 33.484 27.562 Vibration 1 0.597 1.972 4.379 Vibration 2 0.607 1.940 3.239 Vibration 3 0.607 1.938 3.206 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 1.792 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 0.340107D-68 -68.468384 -157.654281 Total V=0 0.421779D+17 16.625085 38.280672 Vib (Bot) 0.351707D-82 -82.453819 -189.856935 Vib (Bot) 1 0.330731D+01 0.519475 1.196135 Vib (Bot) 2 0.183231D+01 0.262999 0.605577 Vib (Bot) 3 0.180151D+01 0.255636 0.588623 Vib (Bot) 4 0.121265D+01 0.083737 0.192811 Vib (Bot) 5 0.106507D+01 0.027378 0.063041 Vib (Bot) 6 0.891247D+00 -0.050002 -0.115133 Vib (Bot) 7 0.811611D+00 -0.090652 -0.208734 Vib (Bot) 8 0.545473D+00 -0.263227 -0.606101 Vib (Bot) 9 0.456894D+00 -0.340184 -0.783303 Vib (Bot) 10 0.383954D+00 -0.415720 -0.957231 Vib (Bot) 11 0.336051D+00 -0.473595 -1.090492 Vib (Bot) 12 0.285604D+00 -0.544235 -1.253148 Vib (Bot) 13 0.260448D+00 -0.584278 -1.345350 Vib (Bot) 14 0.248475D+00 -0.604717 -1.392412 Vib (V=0) 0.436164D+03 2.639650 6.078019 Vib (V=0) 1 0.384489D+01 0.584884 1.346745 Vib (V=0) 2 0.239931D+01 0.380085 0.875179 Vib (V=0) 3 0.236961D+01 0.374676 0.862723 Vib (V=0) 4 0.181169D+01 0.258084 0.594260 Vib (V=0) 5 0.167659D+01 0.224428 0.516765 Vib (V=0) 6 0.152192D+01 0.182392 0.419973 Vib (V=0) 7 0.145326D+01 0.162345 0.373812 Vib (V=0) 8 0.123996D+01 0.093408 0.215079 Vib (V=0) 9 0.117731D+01 0.070892 0.163234 Vib (V=0) 10 0.113041D+01 0.053237 0.122583 Vib (V=0) 11 0.110244D+01 0.042354 0.097523 Vib (V=0) 12 0.107582D+01 0.031740 0.073084 Vib (V=0) 13 0.106377D+01 0.026847 0.061817 Vib (V=0) 14 0.105834D+01 0.024624 0.056699 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.103543D+07 6.015119 13.850323 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004729 0.000001647 -0.000006388 2 1 -0.000000815 0.000000203 -0.000000670 3 6 -0.000001409 0.000004184 0.000000842 4 1 0.000000632 0.000000618 -0.000000598 5 6 -0.000000225 -0.000001389 -0.000001996 6 1 -0.000000681 0.000000478 0.000000453 7 6 -0.000000791 -0.000005684 -0.000001113 8 1 -0.000000954 -0.000000397 -0.000000205 9 6 0.000004418 0.000002890 0.000003992 10 1 0.000000393 0.000000149 0.000000355 11 1 -0.000000055 -0.000000354 -0.000000335 12 6 0.000005624 -0.000003533 0.000004418 13 1 -0.000000585 -0.000000152 0.000000157 14 1 0.000000474 0.000000261 0.000000590 15 6 -0.000000315 0.000000340 -0.000001123 16 1 -0.000000499 -0.000000585 -0.000000719 17 6 -0.000001079 0.000002266 0.000001663 18 1 0.000000055 -0.000000021 -0.000000594 19 6 -0.000000539 -0.000000914 0.000001133 20 6 0.000000319 -0.000000027 -0.000000024 21 8 -0.000000007 0.000000302 -0.000000029 22 8 -0.000000325 -0.000000219 0.000000505 23 8 0.000001094 -0.000000064 -0.000000313 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006388 RMS 0.000001926 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000008566 RMS 0.000000999 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 --- -0.06635 0.00127 0.00420 0.00818 0.00874 Eigenvalues --- 0.01084 0.01171 0.01252 0.01808 0.01833 Eigenvalues --- 0.02287 0.02374 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 0.07199 0.07236 0.07874 0.07963 Eigenvalues --- 0.08726 0.10412 0.11071 0.11131 0.11741 Eigenvalues --- 0.13289 0.14511 0.16723 0.17271 0.25172 Eigenvalues --- 0.30784 0.31501 0.31748 0.32144 0.33624 Eigenvalues --- 0.34562 0.35180 0.35263 0.35500 0.36199 Eigenvalues --- 0.37232 0.37826 0.38937 0.39523 0.40345 Eigenvalues --- 0.40587 0.44245 0.49746 0.53870 0.60800 Eigenvalues --- 0.67286 1.17462 1.18356 Eigenvectors required to have negative eigenvalues: R11 R4 R18 D67 D69 1 0.57041 0.57040 -0.14524 -0.13514 0.13514 R6 R2 R8 D4 D30 1 0.12683 -0.12595 -0.12594 -0.11274 0.11274 Angle between quadratic step and forces= 80.86 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00003157 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08317 0.00000 0.00000 0.00000 0.00000 2.08317 R2 2.63249 0.00000 0.00000 0.00000 0.00000 2.63249 R3 2.81668 0.00001 0.00000 0.00002 0.00002 2.81670 R4 4.08633 0.00000 0.00000 -0.00001 -0.00001 4.08632 R5 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R6 2.64040 0.00000 0.00000 0.00000 0.00000 2.64040 R7 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R8 2.63248 0.00000 0.00000 0.00001 0.00001 2.63249 R9 2.08317 0.00000 0.00000 0.00000 0.00000 2.08317 R10 2.81668 0.00001 0.00000 0.00001 0.00001 2.81670 R11 4.08633 0.00000 0.00000 -0.00001 -0.00001 4.08632 R12 2.12109 0.00000 0.00000 0.00000 0.00000 2.12108 R13 2.12805 0.00000 0.00000 0.00000 0.00000 2.12805 R14 2.87799 0.00000 0.00000 0.00000 0.00000 2.87799 R15 2.12108 0.00000 0.00000 0.00000 0.00000 2.12108 R16 2.12805 0.00000 0.00000 0.00000 0.00000 2.12805 R17 2.06534 0.00000 0.00000 0.00000 0.00000 2.06534 R18 2.66165 0.00000 0.00000 0.00000 0.00000 2.66166 R19 2.81424 0.00000 0.00000 0.00000 0.00000 2.81424 R20 2.06534 0.00000 0.00000 0.00000 0.00000 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 2.66255 0.00000 0.00000 0.00000 0.00000 2.66255 R24 2.30654 0.00000 0.00000 0.00000 0.00000 2.30654 R25 2.66255 0.00000 0.00000 0.00000 0.00000 2.66255 A1 2.09393 0.00000 0.00000 -0.00001 -0.00001 2.09392 A2 2.02907 0.00000 0.00000 0.00000 0.00000 2.02907 A3 1.71109 0.00000 0.00000 0.00000 0.00000 1.71110 A4 2.09302 0.00000 0.00000 0.00001 0.00001 2.09302 A5 1.68860 0.00000 0.00000 0.00001 0.00001 1.68861 A6 1.65522 0.00000 0.00000 -0.00001 -0.00001 1.65520 A7 2.10716 0.00000 0.00000 0.00000 0.00000 2.10716 A8 2.06327 0.00000 0.00000 0.00000 0.00000 2.06326 A9 2.10012 0.00000 0.00000 0.00000 0.00000 2.10013 A10 2.10013 0.00000 0.00000 0.00000 0.00000 2.10013 A11 2.06326 0.00000 0.00000 0.00000 0.00000 2.06326 A12 2.10716 0.00000 0.00000 0.00000 0.00000 2.10716 A13 2.09392 0.00000 0.00000 0.00000 0.00000 2.09392 A14 2.09303 0.00000 0.00000 -0.00001 -0.00001 2.09302 A15 1.68862 0.00000 0.00000 -0.00001 -0.00001 1.68861 A16 2.02906 0.00000 0.00000 0.00001 0.00001 2.02907 A17 1.71110 0.00000 0.00000 0.00000 0.00000 1.71110 A18 1.65519 0.00000 0.00000 0.00001 0.00001 1.65520 A19 1.92130 0.00000 0.00000 0.00000 0.00000 1.92130 A20 1.87547 0.00000 0.00000 -0.00001 -0.00001 1.87546 A21 1.98200 0.00000 0.00000 0.00000 0.00000 1.98199 A22 1.85770 0.00000 0.00000 0.00000 0.00000 1.85771 A23 1.91890 0.00000 0.00000 0.00000 0.00000 1.91890 A24 1.90377 0.00000 0.00000 0.00001 0.00001 1.90377 A25 1.98199 0.00000 0.00000 0.00000 0.00000 1.98199 A26 1.92131 0.00000 0.00000 -0.00001 -0.00001 1.92130 A27 1.87546 0.00000 0.00000 0.00001 0.00001 1.87546 A28 1.91890 0.00000 0.00000 0.00000 0.00000 1.91890 A29 1.90377 0.00000 0.00000 0.00001 0.00001 1.90377 A30 1.85771 0.00000 0.00000 0.00000 0.00000 1.85771 A31 1.54672 0.00000 0.00000 -0.00001 -0.00001 1.54671 A32 1.87756 0.00000 0.00000 0.00002 0.00002 1.87757 A33 1.74572 0.00000 0.00000 0.00000 0.00000 1.74572 A34 2.20170 0.00000 0.00000 0.00000 0.00000 2.20170 A35 2.10330 0.00000 0.00000 -0.00001 -0.00001 2.10329 A36 1.86748 0.00000 0.00000 0.00000 0.00000 1.86748 A37 1.87759 0.00000 0.00000 -0.00002 -0.00002 1.87757 A38 1.54671 0.00000 0.00000 0.00000 0.00000 1.54671 A39 1.74570 0.00000 0.00000 0.00002 0.00002 1.74572 A40 2.20170 0.00000 0.00000 0.00000 0.00000 2.20170 A41 1.86748 0.00000 0.00000 0.00000 0.00000 1.86748 A42 2.10329 0.00000 0.00000 0.00000 0.00000 2.10329 A43 2.35203 0.00000 0.00000 0.00000 0.00000 2.35203 A44 1.90272 0.00000 0.00000 0.00000 0.00000 1.90272 A45 2.02839 0.00000 0.00000 0.00000 0.00000 2.02839 A46 2.35203 0.00000 0.00000 0.00000 0.00000 2.35203 A47 1.90272 0.00000 0.00000 0.00000 0.00000 1.90272 A48 2.02839 0.00000 0.00000 0.00000 0.00000 2.02839 A49 1.88433 0.00000 0.00000 0.00000 0.00000 1.88433 D1 0.01843 0.00000 0.00000 0.00002 0.00002 0.01845 D2 -2.95358 0.00000 0.00000 0.00000 0.00000 -2.95357 D3 -2.72340 0.00000 0.00000 0.00001 0.00001 -2.72339 D4 0.58778 0.00000 0.00000 0.00000 0.00000 0.58778 D5 1.82214 0.00000 0.00000 0.00002 0.00002 1.82216 D6 -1.14987 0.00000 0.00000 0.00001 0.00001 -1.14986 D7 2.96474 0.00000 0.00000 0.00005 0.00005 2.96480 D8 0.80479 0.00000 0.00000 0.00006 0.00006 0.80486 D9 -1.21141 0.00000 0.00000 0.00007 0.00007 -1.21134 D10 -0.56226 0.00000 0.00000 0.00006 0.00006 -0.56220 D11 -2.72221 0.00000 0.00000 0.00007 0.00007 -2.72214 D12 1.54477 0.00000 0.00000 0.00007 0.00007 1.54484 D13 1.19440 0.00000 0.00000 0.00006 0.00006 1.19446 D14 -0.96555 0.00000 0.00000 0.00007 0.00007 -0.96548 D15 -2.98175 0.00000 0.00000 0.00007 0.00007 -2.98168 D16 3.12727 0.00000 0.00000 0.00001 0.00001 3.12728 D17 -0.92740 0.00000 0.00000 0.00001 0.00001 -0.92739 D18 1.18026 0.00000 0.00000 0.00001 0.00001 1.18027 D19 1.00401 0.00000 0.00000 0.00001 0.00001 1.00402 D20 -3.05066 0.00000 0.00000 0.00001 0.00001 -3.05064 D21 -0.94300 0.00000 0.00000 0.00001 0.00001 -0.94299 D22 -1.10674 0.00000 0.00000 0.00000 0.00000 -1.10674 D23 1.12178 0.00000 0.00000 0.00000 0.00000 1.12178 D24 -3.05375 0.00000 0.00000 0.00000 0.00000 -3.05374 D25 2.97277 0.00000 0.00000 -0.00004 -0.00004 2.97273 D26 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D27 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00000 D28 -2.97269 0.00000 0.00000 -0.00004 -0.00004 -2.97273 D29 2.95358 0.00000 0.00000 -0.00001 -0.00001 2.95357 D30 -0.58778 0.00000 0.00000 0.00000 0.00000 -0.58778 D31 1.14986 0.00000 0.00000 0.00001 0.00001 1.14986 D32 -0.01846 0.00000 0.00000 0.00001 0.00001 -0.01845 D33 2.72337 0.00000 0.00000 0.00001 0.00001 2.72339 D34 -1.82218 0.00000 0.00000 0.00002 0.00002 -1.82216 D35 2.72209 0.00000 0.00000 0.00005 0.00005 2.72214 D36 -1.54490 0.00000 0.00000 0.00005 0.00005 -1.54484 D37 0.56215 0.00000 0.00000 0.00005 0.00005 0.56220 D38 -0.80491 0.00000 0.00000 0.00006 0.00006 -0.80486 D39 1.21129 0.00000 0.00000 0.00006 0.00006 1.21134 D40 -2.96485 0.00000 0.00000 0.00006 0.00006 -2.96480 D41 0.96542 0.00000 0.00000 0.00006 0.00006 0.96548 D42 2.98162 0.00000 0.00000 0.00006 0.00006 2.98168 D43 -1.19452 0.00000 0.00000 0.00006 0.00006 -1.19446 D44 3.05064 0.00000 0.00000 0.00001 0.00001 3.05064 D45 -1.00403 0.00000 0.00000 0.00001 0.00001 -1.00402 D46 0.94297 0.00000 0.00000 0.00002 0.00002 0.94299 D47 0.92738 0.00000 0.00000 0.00001 0.00001 0.92739 D48 -3.12730 0.00000 0.00000 0.00002 0.00002 -3.12728 D49 -1.18029 0.00000 0.00000 0.00002 0.00002 -1.18027 D50 -1.12178 0.00000 0.00000 0.00000 0.00000 -1.12178 D51 1.10673 0.00000 0.00000 0.00000 0.00000 1.10674 D52 3.05373 0.00000 0.00000 0.00001 0.00001 3.05374 D53 0.00008 0.00000 0.00000 -0.00008 -0.00008 0.00000 D54 2.16134 0.00000 0.00000 -0.00010 -0.00010 2.16125 D55 -2.09094 0.00000 0.00000 -0.00009 -0.00009 -2.09103 D56 -2.16117 0.00000 0.00000 -0.00008 -0.00008 -2.16125 D57 0.00010 0.00000 0.00000 -0.00010 -0.00010 0.00000 D58 2.03100 0.00000 0.00000 -0.00009 -0.00009 2.03091 D59 2.09112 0.00000 0.00000 -0.00009 -0.00009 2.09103 D60 -2.03080 0.00000 0.00000 -0.00010 -0.00010 -2.03091 D61 0.00010 0.00000 0.00000 -0.00010 -0.00010 0.00000 D62 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D63 -1.77228 0.00000 0.00000 -0.00001 -0.00001 -1.77228 D64 1.86265 0.00000 0.00000 0.00000 0.00000 1.86265 D65 1.77228 0.00000 0.00000 0.00000 0.00000 1.77228 D66 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D67 -2.64826 0.00000 0.00000 0.00001 0.00001 -2.64825 D68 -1.86264 0.00000 0.00000 -0.00002 -0.00002 -1.86265 D69 2.64826 0.00000 0.00000 -0.00001 -0.00001 2.64825 D70 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D71 1.20254 0.00000 0.00000 -0.00001 -0.00001 1.20254 D72 -1.94921 0.00000 0.00000 0.00000 0.00000 -1.94921 D73 -0.44409 0.00000 0.00000 0.00001 0.00001 -0.44409 D74 2.68734 0.00000 0.00000 0.00001 0.00001 2.68735 D75 -3.12579 0.00000 0.00000 0.00001 0.00001 -3.12578 D76 0.00564 0.00000 0.00000 0.00002 0.00002 0.00566 D77 -1.20250 0.00000 0.00000 -0.00003 -0.00003 -1.20254 D78 1.94923 0.00000 0.00000 -0.00002 -0.00002 1.94921 D79 3.12580 0.00000 0.00000 -0.00002 -0.00002 3.12578 D80 -0.00565 0.00000 0.00000 -0.00001 -0.00001 -0.00566 D81 0.44411 0.00000 0.00000 -0.00002 -0.00002 0.44409 D82 -2.68734 0.00000 0.00000 -0.00001 -0.00001 -2.68735 D83 -0.00918 0.00000 0.00000 -0.00002 -0.00002 -0.00921 D84 3.12437 0.00000 0.00000 -0.00002 -0.00002 3.12435 D85 0.00918 0.00000 0.00000 0.00002 0.00002 0.00921 D86 -3.12438 0.00000 0.00000 0.00003 0.00003 -3.12435 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000172 0.001800 YES RMS Displacement 0.000032 0.001200 YES Predicted change in Energy=-4.047410D-10 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) 1.4905 -DE/DX = 0.0 ! ! 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) 1.4905 -DE/DX = 0.0 ! ! 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) 119.9731 -DE/DX = 0.0 ! ! A2 A(2,1,12) 116.2572 -DE/DX = 0.0 ! ! A3 A(2,1,17) 98.0385 -DE/DX = 0.0 ! ! A4 A(3,1,12) 119.921 -DE/DX = 0.0 ! ! A5 A(3,1,17) 96.7498 -DE/DX = 0.0 ! ! A6 A(12,1,17) 94.8369 -DE/DX = 0.0 ! ! A7 A(1,3,4) 120.7315 -DE/DX = 0.0 ! ! A8 A(1,3,5) 118.2164 -DE/DX = 0.0 ! ! A9 A(4,3,5) 120.3281 -DE/DX = 0.0 ! ! A10 A(3,5,6) 120.3286 -DE/DX = 0.0 ! ! A11 A(3,5,7) 118.2161 -DE/DX = 0.0 ! ! A12 A(6,5,7) 120.7315 -DE/DX = 0.0 ! ! A13 A(5,7,8) 119.9728 -DE/DX = 0.0 ! ! A14 A(5,7,9) 119.922 -DE/DX = 0.0 ! ! A15 A(5,7,15) 96.7508 -DE/DX = 0.0 ! ! A16 A(8,7,9) 116.2566 -DE/DX = 0.0 ! ! A17 A(8,7,15) 98.0388 -DE/DX = 0.0 ! ! A18 A(9,7,15) 94.8354 -DE/DX = 0.0 ! ! A19 A(7,9,10) 110.0825 -DE/DX = 0.0 ! ! A20 A(7,9,11) 107.4565 -DE/DX = 0.0 ! ! A21 A(7,9,12) 113.56 -DE/DX = 0.0 ! ! A22 A(10,9,11) 106.4385 -DE/DX = 0.0 ! ! A23 A(10,9,12) 109.9448 -DE/DX = 0.0 ! ! A24 A(11,9,12) 109.0779 -DE/DX = 0.0 ! ! A25 A(1,12,9) 113.5599 -DE/DX = 0.0 ! ! A26 A(1,12,13) 110.0832 -DE/DX = 0.0 ! ! A27 A(1,12,14) 107.4557 -DE/DX = 0.0 ! ! A28 A(9,12,13) 109.9449 -DE/DX = 0.0 ! ! A29 A(9,12,14) 109.0779 -DE/DX = 0.0 ! ! A30 A(13,12,14) 106.4388 -DE/DX = 0.0 ! ! A31 A(7,15,16) 88.6204 -DE/DX = 0.0 ! ! A32 A(7,15,17) 107.576 -DE/DX = 0.0 ! ! A33 A(7,15,19) 100.0224 -DE/DX = 0.0 ! ! A34 A(16,15,17) 126.1482 -DE/DX = 0.0 ! ! A35 A(16,15,19) 120.5101 -DE/DX = 0.0 ! ! A36 A(17,15,19) 106.9984 -DE/DX = 0.0 ! ! A37 A(1,17,15) 107.5779 -DE/DX = 0.0 ! ! A38 A(1,17,18) 88.6198 -DE/DX = 0.0 ! ! A39 A(1,17,20) 100.0213 -DE/DX = 0.0 ! ! A40 A(15,17,18) 126.1482 -DE/DX = 0.0 ! ! A41 A(15,17,20) 106.9986 -DE/DX = 0.0 ! ! A42 A(18,17,20) 120.5098 -DE/DX = 0.0 ! ! A43 A(15,19,21) 134.7615 -DE/DX = 0.0 ! ! A44 A(15,19,23) 109.018 -DE/DX = 0.0 ! ! A45 A(21,19,23) 116.2183 -DE/DX = 0.0 ! ! A46 A(17,20,22) 134.7616 -DE/DX = 0.0 ! ! A47 A(17,20,23) 109.0179 -DE/DX = 0.0 ! ! A48 A(22,20,23) 116.2184 -DE/DX = 0.0 ! ! A49 A(19,23,20) 107.9643 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 1.056 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -169.2275 -DE/DX = 0.0 ! ! D3 D(12,1,3,4) -156.0392 -DE/DX = 0.0 ! ! D4 D(12,1,3,5) 33.6773 -DE/DX = 0.0 ! ! D5 D(17,1,3,4) 104.4009 -DE/DX = 0.0 ! ! D6 D(17,1,3,5) -65.8826 -DE/DX = 0.0 ! ! D7 D(2,1,12,9) 169.8672 -DE/DX = 0.0 ! ! D8 D(2,1,12,13) 46.1113 -DE/DX = 0.0 ! ! D9 D(2,1,12,14) -69.4086 -DE/DX = 0.0 ! ! D10 D(3,1,12,9) -32.2152 -DE/DX = 0.0 ! ! D11 D(3,1,12,13) -155.9712 -DE/DX = 0.0 ! ! D12 D(3,1,12,14) 88.509 -DE/DX = 0.0 ! ! D13 D(17,1,12,9) 68.4339 -DE/DX = 0.0 ! ! D14 D(17,1,12,13) -55.3221 -DE/DX = 0.0 ! ! D15 D(17,1,12,14) -170.8419 -DE/DX = 0.0 ! ! D16 D(2,1,17,15) 179.1795 -DE/DX = 0.0 ! ! D17 D(2,1,17,18) -53.1358 -DE/DX = 0.0 ! ! D18 D(2,1,17,20) 67.6242 -DE/DX = 0.0 ! ! D19 D(3,1,17,15) 57.5256 -DE/DX = 0.0 ! ! D20 D(3,1,17,18) -174.7898 -DE/DX = 0.0 ! ! D21 D(3,1,17,20) -54.0298 -DE/DX = 0.0 ! ! D22 D(12,1,17,15) -63.4115 -DE/DX = 0.0 ! ! D23 D(12,1,17,18) 64.2731 -DE/DX = 0.0 ! ! D24 D(12,1,17,20) -174.9669 -DE/DX = 0.0 ! ! D25 D(1,3,5,6) 170.3271 -DE/DX = 0.0 ! ! D26 D(1,3,5,7) 0.0014 -DE/DX = 0.0 ! ! D27 D(4,3,5,6) 0.0029 -DE/DX = 0.0 ! ! D28 D(4,3,5,7) -170.3228 -DE/DX = 0.0 ! ! D29 D(3,5,7,8) 169.2277 -DE/DX = 0.0 ! ! D30 D(3,5,7,9) -33.6771 -DE/DX = 0.0 ! ! D31 D(3,5,7,15) 65.8819 -DE/DX = 0.0 ! ! D32 D(6,5,7,8) -1.0575 -DE/DX = 0.0 ! ! D33 D(6,5,7,9) 156.0378 -DE/DX = 0.0 ! ! D34 D(6,5,7,15) -104.4032 -DE/DX = 0.0 ! ! D35 D(5,7,9,10) 155.9642 -DE/DX = 0.0 ! ! D36 D(5,7,9,11) -88.5161 -DE/DX = 0.0 ! ! D37 D(5,7,9,12) 32.2088 -DE/DX = 0.0 ! ! D38 D(8,7,9,10) -46.1181 -DE/DX = 0.0 ! ! D39 D(8,7,9,11) 69.4016 -DE/DX = 0.0 ! ! D40 D(8,7,9,12) -169.8735 -DE/DX = 0.0 ! ! D41 D(15,7,9,10) 55.3147 -DE/DX = 0.0 ! ! D42 D(15,7,9,11) 170.8344 -DE/DX = 0.0 ! ! D43 D(15,7,9,12) -68.4407 -DE/DX = 0.0 ! ! D44 D(5,7,15,16) 174.7886 -DE/DX = 0.0 ! ! D45 D(5,7,15,17) -57.5269 -DE/DX = 0.0 ! ! D46 D(5,7,15,19) 54.0281 -DE/DX = 0.0 ! ! D47 D(8,7,15,16) 53.1348 -DE/DX = 0.0 ! ! D48 D(8,7,15,17) -179.1808 -DE/DX = 0.0 ! ! D49 D(8,7,15,19) -67.6258 -DE/DX = 0.0 ! ! D50 D(9,7,15,16) -64.2734 -DE/DX = 0.0 ! ! D51 D(9,7,15,17) 63.4111 -DE/DX = 0.0 ! ! D52 D(9,7,15,19) 174.9661 -DE/DX = 0.0 ! ! D53 D(7,9,12,1) 0.0046 -DE/DX = 0.0 ! ! D54 D(7,9,12,13) 123.8358 -DE/DX = 0.0 ! ! D55 D(7,9,12,14) -119.802 -DE/DX = 0.0 ! ! D56 D(10,9,12,1) -123.8258 -DE/DX = 0.0 ! ! D57 D(10,9,12,13) 0.0055 -DE/DX = 0.0 ! ! D58 D(10,9,12,14) 116.3677 -DE/DX = 0.0 ! ! D59 D(11,9,12,1) 119.8123 -DE/DX = 0.0 ! ! D60 D(11,9,12,13) -116.3565 -DE/DX = 0.0 ! ! D61 D(11,9,12,14) 0.0058 -DE/DX = 0.0 ! ! D62 D(7,15,17,1) 0.0007 -DE/DX = 0.0 ! ! D63 D(7,15,17,18) -101.5439 -DE/DX = 0.0 ! ! D64 D(7,15,17,20) 106.7223 -DE/DX = 0.0 ! ! D65 D(16,15,17,1) 101.5444 -DE/DX = 0.0 ! ! D66 D(16,15,17,18) -0.0001 -DE/DX = 0.0 ! ! D67 D(16,15,17,20) -151.734 -DE/DX = 0.0 ! ! D68 D(19,15,17,1) -106.7214 -DE/DX = 0.0 ! ! D69 D(19,15,17,18) 151.7341 -DE/DX = 0.0 ! ! D70 D(19,15,17,20) 0.0002 -DE/DX = 0.0 ! ! D71 D(7,15,19,21) 68.9007 -DE/DX = 0.0 ! ! D72 D(7,15,19,23) -111.6815 -DE/DX = 0.0 ! ! D73 D(16,15,19,21) -25.4446 -DE/DX = 0.0 ! ! D74 D(16,15,19,23) 153.9732 -DE/DX = 0.0 ! ! D75 D(17,15,19,21) -179.0944 -DE/DX = 0.0 ! ! D76 D(17,15,19,23) 0.3234 -DE/DX = 0.0 ! ! D77 D(1,17,20,22) -68.8984 -DE/DX = 0.0 ! ! D78 D(1,17,20,23) 111.6829 -DE/DX = 0.0 ! ! D79 D(15,17,20,22) 179.095 -DE/DX = 0.0 ! ! D80 D(15,17,20,23) -0.3237 -DE/DX = 0.0 ! ! D81 D(18,17,20,22) 25.4453 -DE/DX = 0.0 ! ! D82 D(18,17,20,23) -153.9734 -DE/DX = 0.0 ! ! D83 D(15,19,23,20) -0.5261 -DE/DX = 0.0 ! ! D84 D(21,19,23,20) 179.0131 -DE/DX = 0.0 ! ! D85 D(17,20,23,19) 0.5263 -DE/DX = 0.0 ! ! 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BUT ONE THING HAS NOT BEEN SEEN JUST WHAT DOES PSI REALLY MEAN. -- WALTER HUCKEL, TRANS. BY FELIX BLOCH Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 40 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 03 15:36:39 2015.